[QE-users] Can I calculate projection of the density of states (PDOS) in specified direction?

[Andrey Chibisov]

Dear colleagues,
Can I calculate projection of the density of states (PDOS) in specified 
direction by means of QE?
This property was calculated in Journal of Applied Physics 117, 114307 (2015); 
https://doi.org/10.1063/1.4915350.
But author used another package.

-- 
Best regards,
Dr. Andrey Chibisov, Ph.D.
Senior Researcher,
Laboratory of Numerical Methods in Mathematical Physics,
Computational Centre of the Russian Academy of Sciences.
Khabarovsk, Russia
Web page: https://www.researchgate.net/profile/A_Chibisov
https://www.linkedin.com/in/andrey-chibisov-98625355/
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Re: [QE-users] Problems to run QE in parallel

[Paolo Giannozzi]

If you link intel mpi, you should use the version of "mpirun" provided by
intel to run the parallel code

Paolo

On Tue, Jul 10, 2018 at 8:02 PM, Anibal Bezerra <
anibal.beze...@unifal-mg.edu.br> wrote:

> Dear all,
>
> I'm new on Quantum Espresso and I'm in trouble with configuring it to run
> in parallel. I've installed the mpich MPI and added the bin path to bashrc
> file. I've tested the MPI and it's working fine. However, after
> successfully configuring QE, detecting parallel environment, I've tried to
> run an example using mpiexec command (mpiexec -n 10...), and I got
>
> Parallel version(MPI), running on1 processors
> MPI processes distributed on 1 nodes.
>
> Replicated 10 times on the out file.
>
> I've tried Intel's MPI, the same occurred. I've tried explicitly give the
> MPI's path to the configure without success.
>
> I really don't know how to proceed.
>
> Thanks in advance!
>
>
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>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [QE-users] problem compiling qe-6.3

[Paolo Giannozzi]

It looks like a mismatch between Modules/fox_init_module.f90 and FoX.
Please verify that you have compiled the sources of FoX that come with QE
and that your compiler is pointing (with -I options) to them and not to
something else.

Paolo

On Tue, Jul 10, 2018 at 6:46 PM, José Carlos Conesa 
wrote:

> Hi,
>
> I just downloaded the qe-6.3 version just recently made availableand tried
> to compile it. I found the following compilation fatal error:
>
> fox_init_module.f90(22): error #6784: The number of actual arguments
> cannot be greater than the number of dummy arguments. [SETUP_IO]
>   CALL setup_io(ERR_CODE = errcodes(1), EOR_CODE = errcodes(2),
> EOF_CODE = errcodes(3))
> ---^
> and compilation aborts.
>
> I am using ifort compiler (v. 15.0.1.133) with mkl libraries and intel mpi
> v. 5.0.2.044
>
> Any help?
>
> --
> José C. Conesa
> Instituto de Catálisis y Petroleoquímica, CSIC
> Marie Curie 2, Madrid, Spain
> 
> www.icp.csic.es
> Tel. (+34)915854766
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [QE-users] Fwd: Tc for MgB2

[Warren Pickett]

I haven't noticed any replies to this message. I can't help with what QE
does or does not do. However, there are some important points to understand
about MgB2. Most of the coupling arises from 8% of the phonon BZ, and on
top of that, only from 2 of the 9 phonon branches. The important Fermi
surfaces are small, so k-point sampling must be very good. Then, phonon
q-point sampling must be relatively high quality also. The safe way is to
perform convergence tests.


Warren E. Pickett
Distinguished Professor of Physics
Department of Physics
University of California Davis
Davis CA 95616, USA
  Cell: 530-220-2138

On Mon, Jul 9, 2018 at 12:18 AM, Mohammad Moaddeli <
mohammad.moadd...@gmail.com> wrote:

>
> Dear all,
>
> I used lambda.x to calculate Tc for MgB2, as it explained in the
> PHonon/.../example03, but I am confused about the results of Tc (less than
> experimental reports). Input files are attached.
>
> Please, can somebody help me to find out the problem?
>
> Thanks,
>
> M Moaddeli, PhD
> Pasargad HEI, Shiraz, Iran
>
>
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[QE-users] Problems to run QE in parallel

[Anibal Bezerra]

Dear all,

I'm new on Quantum Espresso and I'm in trouble with configuring it to run
in parallel. I've installed the mpich MPI and added the bin path to bashrc
file. I've tested the MPI and it's working fine. However, after
successfully configuring QE, detecting parallel environment, I've tried to
run an example using mpiexec command (mpiexec -n 10...), and I got

Parallel version(MPI), running on1 processors
MPI processes distributed on 1 nodes.

Replicated 10 times on the out file.

I've tried Intel's MPI, the same occurred. I've tried explicitly give the
MPI's path to the configure without success.

I really don't know how to proceed.

Thanks in advance!
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[QE-users] problem compiling qe-6.3

[José Carlos Conesa]

Hi,

I just downloaded the qe-6.3 version just recently made availableand 
tried to compile it. I found the following compilation fatal error:


fox_init_module.f90(22): error #6784: The number of actual arguments 
cannot be greater than the number of dummy arguments. [SETUP_IO]
  CALL setup_io(ERR_CODE = errcodes(1), EOR_CODE = errcodes(2), 
EOF_CODE = errcodes(3))

---^
and compilation aborts.

I am using ifort compiler (v. 15.0.1.133) with mkl libraries and intel 
mpi v. 5.0.2.044


Any help?

--
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Madrid, Spain
www.icp.csic.es
Tel. (+34)915854766

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