[QE-users] average.x input file

[Mohammadreza Hosseini]

Dear users

I am going to compute work-function for a carbon based 2-D material. As 
provided in QE package, PP section, we need to perform calculation using 
average.x utility. The input file is available but the details about the shown 
numbers are missed. Can anyone help us set the proper input for our structure?



M. R. Hosseini

Tarbiat modares university
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[QE-users] Thermodynamic Study

[Mohammadreza Hosseini]

Dear QE Users


I am going to compute and study thermodynamic quantities such as enthalpy, 
Gibbs free energy , entropy and etc. Hoe can I perform using Quantum Espresso ? 
I have checked an enthalpy is printed in output of VC-relax. Can I consider 
this as formation enthalpy ?



Mohammadreza Hosseini

Tarbiat Modares University , Tehran, Iran
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[QE-users] Local charge

[Mohammadreza Hosseini]

Dear All


I need to compute local charge of atoms in my unit cell. As I checked, the 
output of SCF provides local charge with the corresponding magnetization. The 
numbers are confusing. How can I compute the local charge?


M.R.Hosseini

Tarbiat Modares University, Department of Chemistry, Iran
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[QE-users] QEGPU Problem

[Mohammadreza Hosseini]

Dear Users


I am working with QE-GPU but I am not familiar with how I set the number of GPU 
cores. Our system is Tesla K80 .  Help me please .



Mohammadreza Hosseini

tarbiat modraes university, Iran
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[QE-users] QEGPU Problem

[Mohammadreza Hosseini]

Dear Users


I am working with QE accelerated GPU. I am going to set the number of processor 
and other computational setting. Is it possible help me how I can run on QEGPU ?


Mohammadreza Hosseini

Tarbiat modares university, Iran
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[QE-users] PP.x page not found

[Mohammadreza Hosseini]

Dear users


I am searching for pp.x input description. google can find this but the page is 
written not found. Is there anybody help me to find this ?


Mohammadreza Hosseini

Tarbiat Modares university, Iran
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[QE-users] execute problem

[Mohammadreza Hosseini]

Dear QE users


I have a problem with the executions problem. The QE pw.x prints onle the first 
part of output and the remaining of the output is empty. This happens for some 
inputs and not for all. who can help me in this regard ?


Mohammadreza Hosseini

Tarbiat modares university

Iran
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[Pw_forum] PAW pseudo for vanadium

[Mohammadreza Hosseini]

Dear All


I am searching PAW pseudo for Vanadium. I could not find in the pseudopotential 
page in QE page. How can I find this ?



Mohammadreza Hosseini

Tarbiat Modares university Iran
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[Pw_forum] supercell band structure

[Mohammadreza Hosseini]

From: Mohammadreza Hosseini
Sent: Sunday, May 14, 2017 1:43 AM
To: pw_forum@pwscf.org
Subject: Re: Pw_forum Digest, Vol 118, Issue 12

Dear All

I am calculating the band structure of phagraphyne. First we computed for 
primitive unit cell and then for the 2X2 supercell. Although the bulk structure 
is same the band structure is different. What is the problem ?  Should 
parameters be optimized again for supercell?

Mohammadreza Hosseini
Tarbiat modares uiversity

From: pw_forum-boun...@pwscf.org <pw_forum-boun...@pwscf.org> on behalf of 
pw_forum-requ...@pwscf.org <pw_forum-requ...@pwscf.org>
Sent: Saturday, May 13, 2017 10:00 PM
To: pw_forum@pwscf.org
Subject: Pw_forum Digest, Vol 118, Issue 12

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Today's Topics:

   1. Re: how to determine the symmetry of a given phonon mode  in
  quantum espresso (Lorenzo Paulatto)
   2. Re: Gipaw - Magnetic susceptibility (Davide Ceresoli)


--

Message: 1
Date: Sat, 13 May 2017 15:08:04 +0200
From: Lorenzo Paulatto <lorenzo.paula...@impmc.upmc.fr>
Subject: Re: [Pw_forum] how to determine the symmetry of a given
phonon mode in quantum espresso
To: PWSCF Forum <pw_forum@pwscf.org>
Message-ID: <1728518.gkaUiGcZ5e@paulaxps>
Content-Type: text/plain; charset="iso-8859-1"

On Friday, 12 May 2017 23:44:33 CEST Mihiri Hewa bosthanthirige wrote:
> Hi,
> I am graduate student at Clemson university, currently working with Quantum
> Espresso. I would like to know how to determine the symmetry of a given
> phonon mode in quantum espresso.

Hello,
it is printed in the output of phonon at the end of the calculation, i.e.:
...
End of self-consistent calculation


--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/4?16 Bo?te courrier 115,
4 place Jussieu 75252 Paris C?dex 05
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Message: 2
Date: Sat, 13 May 2017 16:09:02 +0200
From: Davide Ceresoli <davide.ceres...@cnr.it>
Subject: Re: [Pw_forum] Gipaw - Magnetic susceptibility
To: PWSCF Forum <pw_forum@pwscf.org>
Message-ID: <6933968b-d5f1-fb6b-c518-e47ca4ce6...@cnr.it>
Content-Type: text/plain; charset=windows-1252; format=flowed

Dear Alan,
 I think that there is no problem in doing a G=0 response
with a shifted mesh. The response is at G=0, hence it couples
wfcs at the same k. The susceptibility depends a lot on k-points
sampling and if your system has a vanishing band gap, convergence
can be a nightmare.
By default the macroscopic shape is diagonal:
   nmr_macroscopic_shape(:,:) = 0.d0
   nmr_macroscopic_shape(1,1) = 2.d0 / 3.d0
   nmr_macroscopic_shape(2,2) = 2.d0 / 3.d0
   nmr_macroscopic_shape(3,3) = 2.d0 / 3.d0
You can change the component (demagnetizing field) in the input file.

Good luck for your calculations!

Best,
 Davide



On 05/12/2017 07:47 PM, Ambrozio wrote:
> Dear QE users and Developers,
>
> I'm working with NMR calculations in Gipaw. Recently I did some shielding
> calculations and I have some questions regarding the magnetic susceptibility.
> The article from developers Mauri et al (*PRL 77, 26, 1996*) explain that the
> shielding of a bulk of a periodic system is also periodic (i.e. has the same
> periodicity of *G*, the reciprocal lattice vectors), and it is proportional to
> the magnetic susceptibility matrix. In the paper Mauri did a short discussion
> about the macroscopic susceptibility, which is calculated at *G=0*. Follow my
> questions:
>
> i) Assuming that the macroscopic susceptibility is calculating at gamma point
> (*G=0*) and depends of the sample's shape, Does make sense to do a NMR
> calculation with automatic kpoints (monkhorst pack grid)  that does not 
> include
> the gamma point? It is mandatory to including the gamma point when the shape
> correction is .true.?
>
> ii) Does the susceptibility depends of the supercell size? I found very
> different susceptibilities for the same material (AB graphite) changing the
> supercell size.
>
> iii) Why the susceptibility  matrix is not diagonal when the shape correction 
> is

Re: [Pw_forum] Pw_forum Digest, Vol 118, Issue 12

[Mohammadreza Hosseini]

Dear All

I am calculating the band structure of phagraphyne. First we computed for 
primitive unit cell and then for the 2X2 supercell. Although the bulk structure 
is same the band structure is different. What is the problem ?  Should 
parameters be optimized again for supercell?

Mohammadreza Hosseini 
Tarbiat modares uiversity

From: pw_forum-boun...@pwscf.org <pw_forum-boun...@pwscf.org> on behalf of 
pw_forum-requ...@pwscf.org <pw_forum-requ...@pwscf.org>
Sent: Saturday, May 13, 2017 10:00 PM
To: pw_forum@pwscf.org
Subject: Pw_forum Digest, Vol 118, Issue 12

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 reach the person managing the list at
pw_forum-ow...@pwscf.org

When replying, please edit your Subject line so it is more specific
than "Re: Contents of Pw_forum digest..."


Today's Topics:

   1. Re: how to determine the symmetry of a given phonon mode  in
  quantum espresso (Lorenzo Paulatto)
   2. Re: Gipaw - Magnetic susceptibility (Davide Ceresoli)


--

Message: 1
Date: Sat, 13 May 2017 15:08:04 +0200
From: Lorenzo Paulatto <lorenzo.paula...@impmc.upmc.fr>
Subject: Re: [Pw_forum] how to determine the symmetry of a given
phonon mode in quantum espresso
To: PWSCF Forum <pw_forum@pwscf.org>
Message-ID: <1728518.gkaUiGcZ5e@paulaxps>
Content-Type: text/plain; charset="iso-8859-1"

On Friday, 12 May 2017 23:44:33 CEST Mihiri Hewa bosthanthirige wrote:
> Hi,
> I am graduate student at Clemson university, currently working with Quantum
> Espresso. I would like to know how to determine the symmetry of a given
> phonon mode in quantum espresso.

Hello,
it is printed in the output of phonon at the end of the calculation, i.e.:
...
End of self-consistent calculation


--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/4?16 Bo?te courrier 115,
4 place Jussieu 75252 Paris C?dex 05
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Message: 2
Date: Sat, 13 May 2017 16:09:02 +0200
From: Davide Ceresoli <davide.ceres...@cnr.it>
Subject: Re: [Pw_forum] Gipaw - Magnetic susceptibility
To: PWSCF Forum <pw_forum@pwscf.org>
Message-ID: <6933968b-d5f1-fb6b-c518-e47ca4ce6...@cnr.it>
Content-Type: text/plain; charset=windows-1252; format=flowed

Dear Alan,
 I think that there is no problem in doing a G=0 response
with a shifted mesh. The response is at G=0, hence it couples
wfcs at the same k. The susceptibility depends a lot on k-points
sampling and if your system has a vanishing band gap, convergence
can be a nightmare.
By default the macroscopic shape is diagonal:
   nmr_macroscopic_shape(:,:) = 0.d0
   nmr_macroscopic_shape(1,1) = 2.d0 / 3.d0
   nmr_macroscopic_shape(2,2) = 2.d0 / 3.d0
   nmr_macroscopic_shape(3,3) = 2.d0 / 3.d0
You can change the component (demagnetizing field) in the input file.

Good luck for your calculations!

Best,
 Davide



On 05/12/2017 07:47 PM, Ambrozio wrote:
> Dear QE users and Developers,
>
> I'm working with NMR calculations in Gipaw. Recently I did some shielding
> calculations and I have some questions regarding the magnetic susceptibility.
> The article from developers Mauri et al (*PRL 77, 26, 1996*) explain that the
> shielding of a bulk of a periodic system is also periodic (i.e. has the same
> periodicity of *G*, the reciprocal lattice vectors), and it is proportional to
> the magnetic susceptibility matrix. In the paper Mauri did a short discussion
> about the macroscopic susceptibility, which is calculated at *G=0*. Follow my
> questions:
>
> i) Assuming that the macroscopic susceptibility is calculating at gamma point
> (*G=0*) and depends of the sample's shape, Does make sense to do a NMR
> calculation with automatic kpoints (monkhorst pack grid)  that does not 
> include
> the gamma point? It is mandatory to including the gamma point when the shape
> correction is .true.?
>
> ii) Does the susceptibility depends of the supercell size? I found very
> different susceptibilities for the same material (AB graphite) changing the
> supercell size.
>
> iii) Why the susceptibility  matrix is not diagonal when the shape correction 
> is
> .true.? Assuming the Mauri paper I think it doens't make sense. Help me to
> understand...
>
>
> I appreci

[Pw_forum] vc-relax

[mohammadreza hosseini]

Dear All

I am going to perform vc-relax calculations on MOF's. Is it possible to 
describe the algorithm of vc-relax in quantum espresso? does volume change 
during vc-relax ?

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[Pw_forum] degauss opt

[mohammadreza hosseini]

Dear all

I am performing optimization of degauss for a MOF structure. As I decrease 
degauss, The total energy increases. What is the problem?
Is it possible describe how to obtain proper number for degauss?


Best
-Original Message-
From: pw_forum-requ...@pwscf.org
To: pw_forum@pwscf.org
Date: Mon, 06 Feb 2017 12:00:03 +0100
Subject: Pw_forum Digest, Vol 115, Issue 6


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[http://pwscf.org/mailman/listinfo/pw_forum]
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When replying, please edit your Subject line so it is more specific
than "Re: Contents of Pw_forum digest..."


Today's Topics:

   1. Re: installation error: linking to Fortran libraries from C
  fails (Amel Alhassan)


--

Message: 1
Date: Mon, 6 Feb 2017 00:23:35 +0300
From: Amel Alhassan 
Subject: Re: [Pw_forum] installation error: linking to Fortran
   libraries from C fails
To: PWSCF Forum 
Message-ID:
   
Content-Type: text/plain; charset="utf-8"

Hello,

I downloaded colorgcc from here

http://packages.ubuntu.com/precise/all/colorgcc/download 
[http://packages.ubuntu.com/precise/all/colorgcc/download]

Then, I was able to run ./configure successfully.

Then

$ make all


ran for quiet some time and ended with

gfortran -o xspectra.x  xspectra.o ./xspectra_mod.o ./radin_mod.o
> ./mygetK.o ./ipoolscatter.o ./lr_sm1_psi.o ./orthoUatwfc_k.o
> ./read_k_points.o ./reset_k_points_and_reinit.o ./paw_gipaw.o
> ./gipaw_module.o ./init_gipaw_1.o ./init_gipaw_2.o \

../../PW/src/libpw.a  ../../Modules/libqemod.a -g -pthread
> ../../iotk/src/libiotk.a ../../flib/flib.a ../../clib/clib.a
> ../../flib/ptools.a  -llapack  -lblas  -lfftw3  -lblas

( cd ../../bin ; ln -fs ../XSpectra/src/xspectra.x . )

make[3]: Leaving directory `/home/amel/espresso-5.1.1/XSpectra/src'

make[2]: Leaving directory `/home/amel/espresso-5.1.1/XSpectra'

touch make-xspectra

make[1]: Leaving directory `/home/amel/espresso-5.1.1/install'




I assume there is nothing wrong; unless make[ ] means an error(?!)

I guess I am equipped to do some simulations now :-)

Thank you very much Paolo and Phanikumar Pentyala

Best regards,
Amel

On Sat, Feb 4, 2017 at 8:47 PM, Amel Alhassan 
wrote:

> Thank you Paolo for translation :D I couldn't get what was the error
> actually.
>
> Ok, now checking for gcc and colorgcc, it seems like there is gcc
> installed but no colorgcc and I can't even install it.
>
> running
>
>> $ sudo apt-get install colorgcc
>
> I get
>
>>  E: Package 'colorgcc' has no installation candidate
>
>
> Can I make espresso use gcc instead? How?
>
> Kind regards,
> Amel
>
>
> On Sat, Feb 4, 2017 at 7:14 PM, Paolo Giannozzi 
> wrote:
>
>> Out of the hundreds of lines you posted, the only relevant ones:
>>
>> >> /usr/bin/colorgcc -O3 -D__GFORTRAN -D__STD_F95 -D__FFTW3
>> -I../include  -c customize_signals.c
>> >>
>> >> make[1]: /usr/bin/colorgcc: Command not found
>>
>> clearly show that you are trying to use "/usr/bin/colorgcc" as C
>> compiler, and that there is no "/usr/bin/colorgcc" in your system
>>
>> Paolo
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org [mailto:Pw_forum%40pwscf.org]
>> http://pwscf.org/mailman/listinfo/pw_forum 
[http://pwscf.org/mailman/listinfo/pw_forum]
>>
>
>
>
> --
> Amel Shamseldeen Ali Alhassan
> Lecturer
> Nile College
> Khartoum, Sudan
> +249 915382411
>



--
Amel Shamseldeen Ali Alhassan
Lecturer
Nile College
Khartoum, Sudan
+249 915382411
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[Pw_forum] kpoint and degauss opt

[mohammadreza hosseini]

Dear all

I am going to optimize the kpoint grid and degauss simultaneously . I dont 
know the order and procedure tell me about that ? How can I choose finle 
kpoint and degauss ?___
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[Pw_forum] PAW Pseudo for Mn

[mohammadreza hosseini]

Dear all I need PAW pseudo for Mn . I could not find in pseudo web page this 
type. How can I obtain it?
-Original Message-
From: pw_forum-requ...@pwscf.org
To: pw_forum@pwscf.org
Date: Tue, 27 Dec 2016 12:00:03 +0100
Subject: Pw_forum Digest, Vol 113, Issue 26

> 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 reach the person managing the list at
>   pw_forum-ow...@pwscf.org
> 
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Pw_forum digest..."
> 
> 
> Today's Topics:
> 
>1. helloI wish I calculate a quantum dot whith size 20*20*20
>   nano meter .I'm going to change to not bulk calculation .But only
>   the quantum dot calculation (ali mehdizadeh)
>2. Another problem with bands.x "reading band namelist"
>   (Imam Setiawan)
>3. vdW + spin-orbit (?zahra ghasemi majd? ?)
>4. Re: Pw_forum Digest, Vol 113, Issue 23 (mohammadreza hosseini)
>5. Fwd: PAW pseudo for Mn (mohammadreza hosseini)
> 
> 
> --
> 
> Message: 1
> Date: Mon, 26 Dec 2016 16:00:21 +0330
> From: ali mehdizadeh <ali.mehdizadeh.physics1...@gmail.com>
> Subject: [Pw_forum] helloI wish I calculate a quantum dot whith size
>   20*20*20 nano meter .I'm going to change to not bulk calculation .But
>   only the quantum dot calculation
> To: pw_forum@pwscf.org
> Message-ID:
>   <cah7vthyy4fm2ov4q4fwweoqmkrq7rtwysqkgmp4x9qs2wua...@mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
> 
> 
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> 
> --
> 
> Message: 2
> Date: Mon, 26 Dec 2016 12:47:12 + (UTC)
> From: Imam Setiawan <tomiey...@yahoo.com>
> Subject: [Pw_forum] Another problem with bands.x "reading band
>   namelist"
> To: PWSCF Forum <pw_forum@pwscf.org>
> Message-ID: <1691071742.2462441.1482756432...@mail.yahoo.com>
> Content-Type: text/plain; charset="utf-8"
> 
>  Dear PW_forum members,
> I run into an error that seems to be already discussed in this forum.
> This is about "reading band namelist" error when trying to run bands.x.
> I have already tried solutions suggested in the other posts such as
> making the prefix and outdir the same as the pw.x's input files but it
> is not solved. Since all questions related to this problem that i have
> found pertain earlier version of QE (I used QE 6.0), could it be
> version-related problem?My input for bands.x is the following
> 
> ?? outdir = './work/',
> ?? prefix='C_hexa_scf',
> ?? filband='C_hexa_band.out',
> ?? lsym=.true.
> /
> and the error I got is
> Program BANDS v.6.0 (svn rev. 13079) starts on 25Dec2016 at 22:44:23 
>  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
> 
>  Serial multi-threaded version, running on??? 1 processor cores
> 
> ?%%
> 
>  Error in routine bands (1):
>  reading bands namelist
> ?%%
> 
> 
>  stopping ...
> I really appreciate anyone's help.
> 
> Regards,
> WahyutamaPhD StudentRIKEN Saitama, Japan 
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> 
> --
> 
> Message: 3
> Date: Mon, 26 Dec 2016 19:13:06 + (UTC)
> From: ?zahra ghasemi majd? ?  <ghasemimajdza...@yahoo.com>
> Subject: [Pw_forum] vdW + spin-orbit
> To: "pw_forum@pwscf.org" <pw_forum@pwscf.org>
> Message-ID: <743545979.3363806.1482779586...@mail.yahoo.com>
> Content-Type: text/plain; charset="utf-8"
> 
> ? hello? Have the vdW functionals been implemented for spin-orbit
> calculations in?pw.x ??best 

[Pw_forum] Fwd: PAW pseudo for Mn

[mohammadreza hosseini]

-Original Message-
From: "mohammadreza hosseini" <mhr.hosse...@modares.ac.ir>
To: "mohammadreza hosseini" <mhr.hosse...@modares.ac.ir>
Date: Tue, 27 Dec 2016 12:57:15 +0330
Subject: PAW pseudo for Mn


Dear All
I need PAW pseudo for Mn. How can I obtain it ?
-----Original Message-----
From: "mohammadreza hosseini" <mhr.hosse...@modares.ac.ir>
To: pw_forum@pwscf.org
Date: Tue, 27 Dec 2016 12:50:22 +0330
Subject: Re: Pw_forum Digest, Vol 113, Issue 23



Dear all

I need PAW pseudopotential for Mn . unfortunately, There is not this type 
for Mn in web site. how can I obtain this ?

-Original Message-
From: pw_forum-requ...@pwscf.org
To: pw_forum@pwscf.org
Date: Sat, 24 Dec 2016 12:00:02 +0100
Subject: Pw_forum Digest, Vol 113, Issue 23


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Today's Topics:

   1. Re: Crystal space group (GAO Zhe)
   2. Re: Crystal space group (Paolo Giannozzi)
   3. Re: Crystal space group (GAO Zhe)
   4. time-in-CPMD (ashkan shekaari)


--

Message: 1
Date: Fri, 23 Dec 2016 22:12:07 +0800 (CST)
From: "GAO Zhe" <flux_ra...@163.com [mailto:flux_ray12%40163.com]>
Subject: Re: [Pw_forum] Crystal space group
To: "PWSCF Forum" <pw_forum@pwscf.org [mailto:pw_forum%40pwscf.org]>
Message-ID: <22e4bfaf.f4b6.1592c064c8c.coremail.flux_ra...@163.com 
[mailto:22e4bfaf.f4b6.1592c064c8c.Coremail.flux_ray12%40163.com]>
Content-Type: text/plain; charset="gbk"

Hi, Paliwal,

You may use the small tool - spacegroup - in ELK package to convert space 
group number to ibrav=0 + CELL_PARAMETERS set.
Or, you could also choose the small code - cif2cell - to complete the space 
group number to the format PWscf uses.
Kind Regards,


--
GAO Zhe, Dr.,
Research Engineer,
Gypsum Activity R - Asia,
Saint-Gobain Research Shanghai Co., Ltd.,

No. 55, Wenjing-road, Minhang-district, Shanghai, China,
Tel: +86-21-5475-7251


At 2016-12-23 16:10:48, "Uttam Paliwal" <uttam...@gmail.com 
[mailto:uttamphy%40gmail.com]> wrote:



Hi

 how to provide crustal space group number (eg 216 for zinc blende type) 
instead of ibrav lebel.

--

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Message: 2
Date: Fri, 23 Dec 2016 15:42:49 +0100
From: Paolo Giannozzi <p.gianno...@gmail.com 
[mailto:p.giannozzi%40gmail.com]>
Subject: Re: [Pw_forum] Crystal space group
To: PWSCF Forum <pw_forum@pwscf.org [mailto:pw_forum%40pwscf.org]>
Message-ID:
   <capmgbcscci3st+evqctcbhojs-tose17e3oy+7pw0phtt6k...@mail.gmail.com 
[mailto:CAPMgbCsCci3ST%2BevQcTcbhOjS-toSE17e3oy%2B7pw0phtT6k-Jg%40mail.gmail.com]
 
>
Content-Type: text/plain; charset="utf-8"

>From the Doc/release-notes file:

New in 5.1.1 version:
[..]
  * Added possibility to provide structure via space-group number and
Wyckoff positions
---
(5.1.1 was released 2 years ago). Related variables are "space_group" and
the "crystal_sg" option for ATOMIC_POSITIONS. They are explained in the
documentation

On Fri, Dec 23, 2016 at 3:12 PM, GAO Zhe <flux_ra...@163.com 
[mailto:flux_ray12%40163.com]> wrote:

> Hi, Paliwal,
>
> You may use the small tool - *spacegroup* - in ELK package to convert
> space group number to ibrav=0 + CELL_PARAMETERS set.
> Or, you could also choose the small code - *cif2cell* - to complete the
> space group number to the format PWscf uses.
> Kind Regards,
>
> --
> GAO Zhe, Dr.,
> Research Engineer,
> Gypsum Activity R - Asia,
> Saint-Gobain Research Shanghai Co., Ltd.,
> No. 55, Wenjing-road, Minhang-district, Shanghai, China,
> Tel: +86-21-5475-7251 <+86%2021%205475%207251>
>
> At 2016-12-23 16:10:48, "Uttam Paliwal" <uttam...@gmail.com 
[mailto:uttamphy%40gmail.com]> wrote:
>
>
> 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.or

Re: [Pw_forum] Pw_forum Digest, Vol 113, Issue 23

[mohammadreza hosseini]

Dear all

I need PAW pseudopotential for Mn . unfortunately, There is not this type 
for Mn in web site. how can I obtain this ?

-Original Message-
From: pw_forum-requ...@pwscf.org
To: pw_forum@pwscf.org
Date: Sat, 24 Dec 2016 12:00:02 +0100
Subject: Pw_forum Digest, Vol 113, Issue 23


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When replying, please edit your Subject line so it is more specific
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Today's Topics:

   1. Re: Crystal space group (GAO Zhe)
   2. Re: Crystal space group (Paolo Giannozzi)
   3. Re: Crystal space group (GAO Zhe)
   4. time-in-CPMD (ashkan shekaari)


--

Message: 1
Date: Fri, 23 Dec 2016 22:12:07 +0800 (CST)
From: "GAO Zhe" 
Subject: Re: [Pw_forum] Crystal space group
To: "PWSCF Forum" 
Message-ID: <22e4bfaf.f4b6.1592c064c8c.coremail.flux_ra...@163.com 
[mailto:22e4bfaf.f4b6.1592c064c8c.Coremail.flux_ray12%40163.com]>
Content-Type: text/plain; charset="gbk"

Hi, Paliwal,

You may use the small tool - spacegroup - in ELK package to convert space 
group number to ibrav=0 + CELL_PARAMETERS set.
Or, you could also choose the small code - cif2cell - to complete the space 
group number to the format PWscf uses.
Kind Regards,


--
GAO Zhe, Dr.,
Research Engineer,
Gypsum Activity R - Asia,
Saint-Gobain Research Shanghai Co., Ltd.,

No. 55, Wenjing-road, Minhang-district, Shanghai, China,
Tel: +86-21-5475-7251


At 2016-12-23 16:10:48, "Uttam Paliwal"  wrote:



Hi

 how to provide crustal space group number (eg 216 for zinc blende type) 
instead of ibrav lebel.

--

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Message: 2
Date: Fri, 23 Dec 2016 15:42:49 +0100
From: Paolo Giannozzi 
Subject: Re: [Pw_forum] Crystal space group
To: PWSCF Forum 
Message-ID:
   
Content-Type: text/plain; charset="utf-8"

>From the Doc/release-notes file:

New in 5.1.1 version:
[..]
  * Added possibility to provide structure via space-group number and
Wyckoff positions
---
(5.1.1 was released 2 years ago). Related variables are "space_group" and
the "crystal_sg" option for ATOMIC_POSITIONS. They are explained in the
documentation

On Fri, Dec 23, 2016 at 3:12 PM, GAO Zhe  wrote:

> Hi, Paliwal,
>
> You may use the small tool - *spacegroup* - in ELK package to convert
> space group number to ibrav=0 + CELL_PARAMETERS set.
> Or, you could also choose the small code - *cif2cell* - to complete the
> space group number to the format PWscf uses.
> Kind Regards,
>
> --
> GAO Zhe, Dr.,
> Research Engineer,
> Gypsum Activity R - Asia,
> Saint-Gobain Research Shanghai Co., Ltd.,
> No. 55, Wenjing-road, Minhang-district, Shanghai, China,
> Tel: +86-21-5475-7251 <+86%2021%205475%207251>
>
> At 2016-12-23 16:10:48, "Uttam Paliwal"  wrote:
>
>
> 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 [mailto:Pw_forum%40pwscf.org]
> http://pwscf.org/mailman/listinfo/pw_forum 
[http://pwscf.org/mailman/listinfo/pw_forum]
>



--
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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Message: 3
Date: Fri, 23 Dec 2016 23:33:45 +0800 (CST)
From: "GAO Zhe" 
Subject: Re: [Pw_forum] Crystal space group
To: "PWSCF Forum" 

[Pw_forum] Error in routine diropn

[mohammadreza hosseini]

Dear All

I performed relax calculations on a nanotube finally after obtain final 
coordinates i see below error. What is the problem? Are these final 
coordinates reliable ? Or I should change something.

""
 lsda relaxation :  a final configuration with zero
absolute magnetization has been found



..
Error in routine diropn (10):
 can't open a connected unit
stopping ...

""
Best___
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[Pw_forum] Order of optimization parameters

[mohammadreza hosseini]

Dear all

I am starting calculations about a novel structure. What is the order and 
priority of parameter optimization? (kpoin, ecut , lattice parameters or 
) Should these parameters optimize by scf or relax ?

Best
mohammadreza___
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Re: [Pw_forum] Pw_forum Digest, Vol 109, Issue 29

[mohammadreza hosseini]

Dear prof

the problem of igcx was solved but after running the scf we got the error :

Error in routine diropn (10):
 error opening bahrami/bahrami.wfc1

What is the problem ? How can i solve it ?

Best
-Original Message-
From: pw_forum-requ...@pwscf.org
To: pw_forum@pwscf.org
Date: Mon, 29 Aug 2016 12:00:02 +0200
Subject: Pw_forum Digest, Vol 109, Issue 29


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When replying, please edit your Subject line so it is more specific
than "Re: Contents of Pw_forum digest..."


Today's Topics:

   1. Re: error messege igcx (Paolo Giannozzi)
   2. Availability beta version of Quantum ESPRESSO v6.0 (Filippo SPIGA)
   3. Anyone running on a SPARC64 architecture? (Filippo SPIGA)
   4. Re: Anyone running on a SPARC64 architecture? (MitsuakiKawamura)
   5. Installation error in EPW with QE-6.0-Beta version
  (Kondaiah Samudrala)


--

Message: 1
Date: Sun, 28 Aug 2016 20:01:11 +0200
From: Paolo Giannozzi <p.gianno...@gmail.com 
[mailto:p.giannozzi%40gmail.com]>
Subject: Re: [Pw_forum] error messege igcx
To: PWSCF Forum <pw_forum@pwscf.org [mailto:pw_forum%40pwscf.org]>
Message-ID:
   <capmgbcs6evqdecuan+nrdytktc0f1t5xnjhv+bt9yxw3mdg...@mail.gmail.com 
[mailto:CAPMgbCs6evqDecUaN%2BNRdYTKTc0f1T5XnjHV%2BBT9YXW3mDGt9A%40mail.gmail.com]>
Content-Type: text/plain; charset="utf-8"

I see: the error is misleading and should be better formulated, but it is a
well known error. You are using pseudopotentials generated with different
XC functionals (PBE and PBESOL). You can do this, but you have to
explicitly set the XC functional you want via the input parameter
"input_dft"

Paolo

On Sat, Aug 27, 2016 at 10:05 AM, mohammadreza hosseini <
mhr.hosse...@modares.ac.ir [mailto:mhr.hosseini%40modares.ac.ir]> wrote:

> Dear paolo
>
> The igcx error was happened during SCF calculations while the relax
> computation was done with same pseudopotentials and if the error was
> related to different Functionals the relax could not have done too.
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org [mailto:Pw_forum%40pwscf.org]
> http://pwscf.org/mailman/listinfo/pw_forum 
[http://pwscf.org/mailman/listinfo/pw_forum]
>



--
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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Message: 2
Date: Sun, 28 Aug 2016 22:51:14 +0100
From: Filippo SPIGA <filippo.sp...@quantum-espresso.org 
[mailto:filippo.spiga%40quantum-espresso.org]>
Subject: [Pw_forum] Availability beta version of Quantum ESPRESSO v6.0
To: pw_us...@pwscf.org [mailto:pw_users%40pwscf.org]
Cc: General discussion list for Quantum ESPRESSO developers
   <q-e-develop...@qe-forge.org [mailto:q-e-developers%40qe-forge.org]>, 
PWSCF Forum <Pw_forum@pwscf.org [mailto:Pw_forum%40pwscf.org]>
Message-ID:
   <8e0fc8d8-c18e-4f87-8c0e-d3dbf0728...@quantum-espresso.org 
[mailto:8E0FC8D8-C18E-4F87-8C0E-D3DBF0728031%40quantum-espresso.org]>
Content-Type: text/plain; charset=us-ascii

Dear all,

the Quantum ESPRESSO Development Team is pleased to release a beta version 
of Quantum ESPRESSO v6.0.

We decided to disclose a beta release to collect from our user community as 
many feedback as possible and capture as many bugs as possible in advance. 
We will do our best to fix on time all isssues before the production 
release. The v6.0 is planned by end of September. The "6.beta" archive can 
be downloaded from QE-FORGE:

http://qeforge.qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseView_id=219
 
[http://qeforge.qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseView_id=219]


An important note: this is *not* a productionrelease so there may be issues 
and *not* all third-party packages are supported and available at this 
stage. After the beta period this archive will be removed.

We appreciate and value your feedback, PLEASE download and try it. We look 
forward to hearing from you.

Happy Computing

--
Filippo SPIGA ~ Quantum ESPRESSO Foundation ~ 
http://www.quantum-espre

[Pw_forum] error messege igcx

[mohammadreza hosseini]

Dear paolo

The igcx error was happened during SCF calculations while the relax 
computation was done with same pseudopotentials and if the error was related 
to different Functionals the relax could not have done too.___
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[Pw_forum] Error has not been solved

[mohammadreza hosseini]

Dear giannozzi

I studied your message about my error " conflicting igcx value " but  i 
could not see this part at my pseudo file. What variables are conflicting 
exactly ?

Best
mohammadreza___
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[Pw_forum] error messege igcx

[mohammadreza hosseini]

Dear all

I am studding electronic and magnetic properties of SnO2 clusters. I have 
performed relax calculations and now i am doing SCF job using espresso 
v.5.1. In the scf calculations i get this error :


Error in routine set_dft_from_name (1):
  conflicting values for igcx

I have searched different webs in particular espresso forum.
Is it possible for you to help me what i should do?___
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