[Pw_forum] band gap using gwl

[Mahmoud Hammouri]

Is it possible to get band gap of graphene nanoribbons using GWW?


Mahmoud
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[Pw_forum] GW first example

[Mahmoud Hammouri]

In example01 for GW calculations, I went through out the steps successfully. 
But in the last step when I run gww.x for methane_gww.in I got this error:
severe (29): file not found, unit 99, file ./example01/./ch4.exchange
I'm wonder what is this file? and why it is not exist.

Regards.
M.  
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Re: [Pw_forum] Pw_forum Digest, Vol 92, Issue 16

[Mahmoud Hammouri]

I did what you mention but this is the error I got:

make: *** No rule to make target `@mp_world@', needed by `gww.o'.  Stop.


>> I'm trying to compile GWW, but I'm facing problems. I followed the
>> steps mention at http://www.gwl-code.org but it did not work.

>download the GWW package:
>http://www.qe-forge.org/gf/download/frsrelease/185/754/GWW-5.1.2.tar.gz
>unpack it into the espresso/ directory, "make gwl"

>P.



Mahmoud


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Today's Topics:

   1. Input file for NaCl molecule in Quantum espresso (Saisudhakar)
   2. Re: occupations=tedrahedra (Paolo Giannozzi)
   3. Re: problem with GWW (Paolo Giannozzi)
   4. Calculation of celldom1and celldom3 of TaB2 (tomy tunde)
   5. error when running Bands.x (Saikat Chakraborty)
   6. Re: error when running Bands.x (Giovanni Cantele)
   7. Re: error when running Bands.x (Saikat Chakraborty)


--

Message: 1
Date: Mon, 16 Mar 2015 16:39:54 +0530
From: Saisudhakar <sai.stri...@gmail.com>
Subject: [Pw_forum] Input file for NaCl molecule in Quantum espresso
To: pw_forum@pwscf.org
Message-ID:
<CAHLh81Fb2Qn6wXw-eOEK8e9egoK1fxU6r+LKk=sxc1orxzm...@mail.gmail.com>
Content-Type: text/plain; charset="utf-8"

Hi,

I am new to Quantum espresso program. I want to calculate the band
structure calculation for NaCl molecule. Please let me know how to generate
input file for it.


Thanking you
Saisudhakar
BITS-Pilani Hyderabad Campus
India-500078
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Message: 2
Date: Mon, 16 Mar 2015 15:45:25 +0100
From: Paolo Giannozzi <paolo.gianno...@uniud.it>
Subject: Re: [Pw_forum] occupations=tedrahedra
To: PWSCF Forum <pw_forum@pwscf.org>
Message-ID: <1426517125.28389.9.ca...@fe12lx.fisica.uniud.it>
Content-Type: text/plain; charset="UTF-8"

On Mon, 2015-03-16 at 11:34 +0100, Ludwig, Stephan wrote:

> I read it is suggested to use the option "occupations=tedrahedra"
> and "nosym=.true."

"occupations=tedrahedra", yes; "nosym=.true." is (sometimes) used
for other purposes. If you don't understand it, don't use it.

> in order to calculate DOS. Do I have to use these options just in the
> nscf-run or also in the scf-rund?

in the nscf run only. You shouldn't perform structural optimization
with tetrahedra.

> And by the way I have difficulties to understand what these options
> mean. All I understand is that tedrahedra inhibits that I miss some
> singularities in DOS. But I do not understand how it works.

see P. E. Bloechl et al, PRB49, 16223 (1994)

Paolo

>
>
> Can anybody help me to improve my comrehension?
>
>
>
> Thanks and regards
>
>
>
> Stephan Ludwig
>
>
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--
 Paolo Giannozzi, Dept. Chemistry,
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222



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Message: 3
Date: Mon, 16 Mar 2015 15:51:10 +0100
From: Paolo Giannozzi <paolo.gianno...@uniud.it>
Subject: Re: [Pw_forum] problem with GWW
To: PWSCF Forum <pw_forum@pwscf.org>
Message-ID: <1426517470.28389.12.ca...@fe12lx.fisica.uniud.it>
Content-Type: text/plain; charset="UTF-8"

On Sun, 2015-03-15 at 05:43 +, Mahmoud Hammouri wrote:

> I'm trying to compile GWW, but I'm facing problems. I followed the
> steps mention at http://www.gwl-code.org but it did not work.

download the GWW package:
http://www.qe-forge.org/gf/download/frsrelease/185/754/GWW-5.1.2.tar.gz
unpack it into the espresso/ directory, "make gwl"

P.

> ?
>
>
> Any suggestions please.
>
>
>
>
> Thank you in advance!
>
>
>
> Mahmoud
>
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[Pw_forum] problem with GWW

[Mahmoud Hammouri]

Hello,

I'm trying to compile GWW, but I'm facing problems. I followed the steps 
mention at http://www.gwl-code.org but it did not work.

?

Any suggestions please.



Thank you in advance!


Mahmoud
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[Pw_forum] error with GWL compilation

[Mahmoud Hammouri]

Hello,

I'm trying to compile GWL by following these steps:

  1.  Download install and compile the pw.x and the ph.x codes of the QE
  2.  Download the gwl_gnuXX.tar.gz file in the /espresso directory
  3.  In the espresso directory: tar -xf gwl_gnuXX.tar.gz
  4.  In the espresso directory: cp 
GWL/tobechanged_in-espresso/install_makedeps.sh install/makedeps.sh
  5.  In the espresso directory: sh install/makedeps.sh
  6.  Go to the espresso/GWL directory
  7.  Do:make

But it did not work. Step 4 looks strange, where is this file: 
GWL/tobechanged_in-espresso/install_makedeps.sh


Regards,
Mahmoud
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[Pw_forum] Inquires

[Mahmoud Hammouri]

Hi,
I have two questions:
1)In the case of vc-relax how one can check the relaxation steps, that is how 
can expect the remanning time to finish relaxation?
2)If the calculations terminated during the relaxation, how can I begin from 
the last step before it stopped and which are the files should be there?


Regards,


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[Pw_forum] scf vs relax

[Mahmoud Hammouri]

Hi All,
I still do not know the difference between scf and relax calculations, as I 
know the relaxation is also self consistent so what is the purpose of scf 
calculation? 

Mahmoud

[Pw_forum] CNT unit cell vectors

[Mahmoud Hammouri]

Thank you Wang for you answer. I found carbon nanotubes input files using 
ibrav=6 and others using ibrav=8, so how can I which one I should use? Another 
question: what is the difference between scf and relax calculations since all 
DFT are self consistent?

Mahmoud

On Jun 15, 2013, at 4:03, "pw_forum-request at 
pwscf.org" mailto:pw_forum-request at pwscf.org>> wrote:

Wang
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[Pw_forum] CNT unit cell vectors

[Mahmoud Hammouri]

Hi all,
I have problem for defining the lattice vectors of carbon nanotubes, I saw some 
examples for zigzag CNTs and they are using ibrav =6 with celldm(1)=31 and 
celldm(3)= 0.25 and in another file celldm(3)=0.1704 I'm really wonder why they 
did not define celldm(2)? Now, for more than one unit cell how celldm(3) would 
change.
In the descriptions of the pw.x input file, for Tetragonal P (st):
 celldm(3)=c/a and since c=1.42 and a=4.26 then celldm(3)=0.333 not 0.25 or 
0.17 as others said!!!


Regards
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[Pw_forum] parallel compilation

[Mahmoud Hammouri]

Hi all,
I'm trying to compile quantum espresso in parallel version, after using 
./configure command i got this:
Parallel environment detected successfully.\
Configured for compilation of parallel executables.

After that I typed make all to get all executable which done without showing 
any errors. So I tried to run a relaxation system which is carbon nanotube 
using this command line:
mpirun -np 8 pw.x cnt.inp
Then,

Program PWSCF v.5.0.2 (svn rev. 9392) starts on  4Jun2013 at 10:32: 1

 This program is part of the open-source Quantum ESPRESSO suite
 for quantum simulation of materials; please cite
 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
  URL http://www.quantum-espresso.org;,
 in publications or presentations arising from this work. More details at
 http://www.quantum-espresso.org/quote.php

 Parallel version (MPI), running on 8 processors
 R & G space division:  proc/nbgrp/npool/nimage =   8

 Current dimensions of program PWSCF are:
 Max number of different atomic species (ntypx) = 10
 Max number of k-points (npk) =  4
 Max angular momentum in pseudopotentials (lmaxx) =  3
 Waiting for input...
And it keep saying "waiting for input" for a very long time!!
I found a way to check the above which is : pw.x -inp and the input file name, 
but I got this error:

 Program PWSCF v.5.0.2 (svn rev. 9392) starts on  4Jun2013 at 10:35:23

 This program is part of the open-source Quantum ESPRESSO suite
 for quantum simulation of materials; please cite
 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
  URL http://www.quantum-espresso.org;,
 in publications or presentations arising from this work. More details at
 http://www.quantum-espresso.org/quote.php

 Parallel version (MPI), running on 1 processors

 Current dimensions of program PWSCF are:
 Max number of different atomic species (ntypx) = 10
 Max number of k-points (npk) =  4
 Max angular momentum in pseudopotentials (lmaxx) =  3
 Reading input from cnt.in

 
 Error in routine  read_namelists (1):
  reading namelist ions
 

 stopping ...
--
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 0.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.

Can any one help me out.

Regards,
Mahmoud
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[Pw_forum] Carbon nanotube

[Mahmoud Hammouri]

Hi Everybody,
I'm trying to study carbon nanotubes but I did not find any input file sample 
for such system. Does any one have a sample input file for SWCNT.

Thx

Mahmoud

[Pw_forum] Carbon nanotube

[Mahmoud Hammouri]

Hello QE users, 
I'm wonder if there is an example showing the way of relaxing a carbon nanotube?

Thank you in advance!

[Pw_forum] Test

[Mahmoud Hammouri]

Hi everybody,
I'm new here and still learning, I know from siesta and vasp there should be 
some input files in order to begin any calculations. I did not find yet what 
are the files I need to perform a calculations.

Any helps!

Regards, 
Mahmoud