Re: [Pw_forum] (no subject)

[Mitsuaki Kawamura]

Dear Yuhit

You forgot to write the subject and your affiliation.
The following things may help you.

Examples of QE
http://qe-forge.org/gf/download/frsrelease/244/1115/qe-6.2-examples.tar.gz
Tutorial slides
http://www.quantum-espresso.org/tutorials/
List of schools, workshops, and tutorials
http://www.quantum-espresso.org/complete-qe-schools-workshops-and-tutorials/

If some school of QE will be held in your country (or somewhere), you should 
join that.

Best regards,
Mitsuaki Kawamura

--
--
Dr. Mitsuaki Kawamura
Software Advancement Team
Supercomputer Section
Materials Design and Characterization Laboratory
The Institute for Solid State Physics, Kashiwa, Japan
e-mail : mkawam...@issp.u-tokyo.ac.jp
--

From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf 
Of Yuhit Gupta
Sent: Sunday, December 3, 2017 12:05 AM
To: pw_forum@pwscf.org
Subject: [Pw_forum] (no subject)

I want to learn the Quantum espresso for doing pw,ph and pp.x calculation 
please suggest how to start


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Re: [Pw_forum] (no subject)

[Lorenzo Paulatto]

JUts run plotrho interactively, and answer the questions manually as 
they come

kind regards

On 24/08/17 22:26, baizid kabir wrote:
> dear all
> thanks for yours reply.I modified the input file & run again. the output is
> attached.
> is it normal termination or not?
> after this calculation i run ./plotrho to give charge density image. but i
> saw tihs error in terminal:
> 
> 
> 
>   At line 114 of file plotrho.f90 (unit = 5, file = 'stdin')
> Fortran runtime error: Bad integer for item 3 in list input.
> 
> 
> 
>   and output of ./plotrho is :
> 
> Input file > r0   :   0.  0.  0.
> tau1 :   1.  1.  0.
> tau2 :   0.  0.  1.
> read   2 atomic positions
> output file > Read  56 * 40  grid
> Logarithmic scale (y/n)? > Bounds: 0.0014110.087440
> min, max, # of levels >
> 
> what i can do?
> 
> 
> 
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-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 442 79822 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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Re: [Pw_forum] (no subject)

[Taiwo Oginni]

Thanks

On Aug 10, 2017 11:47, "Taiwo Oginni"  wrote:

>  I am trying to get transport properties of GaAs using boltztrap but I was
> encountering this error.
>
>   "stop error in opening file (look in output) > 0.000u 0.004s 0:00.00
> 0.0% 0+0k"".
>
>
>  Pls.help if you can in solving this,I have searched for solution but to
> no avail,thanks.
>
>
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>
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Re: [Pw_forum] (no subject)

[Sonu Kumar]

Kindly, use appropriate subject for the post.


*===*
With kind regards,
Dr. S Kumar, Post doctoral fellow
Physical Sciences and Engineering  Divison,
IBN Sina Building, KAUST,
Thuwal, KSA
*===*

On Thu, Jul 20, 2017 at 9:46 AM, Rajesh  wrote:

> It will be better to run on 6
>
> On Thu, Jul 20, 2017 at 9:18 AM, Shishir Timilsena  > wrote:
>
>> suppose we have octa-core processor, can we run QE code as
>> mpirun -np 8 ..
>> or we have to use less no. of processors than we have for QE code like
>> mpirun -np 7
>>
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>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> ___
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>
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Re: [Pw_forum] (no subject)

[Titusi Forum]

Just to clarify, loosing internet connection does not break your
simulation. Your simulation will continue to run even if you close your
browser or shut down your laptop. You can go back to same model and click
on "Visulaizer" button to reconnect to your job.

On Thu, Jul 20, 2017 at 8:08 AM, Isaiah Moses  wrote:

> It will be great if that can be checked for the sake of people like me
> whose internet connection is not too good.
>
> Thanks a lot,
> Isaiah
>
> On Thu, Jul 20, 2017 at 4:02 PM, Titusi Forum 
> wrote:
>
>> That happens when your internet connection keeps breaking.
>> Let me take a look if we really need to do that even if connection breaks.
>>
>> On Jul 20, 2017 8:00 AM, "Isaiah Moses"  wrote:
>>
>>> Great Titusi!
>>> I appreciate your response.
>>>
>>> I shall give it a trial.
>>>
>>> But I'm being logged out too frequently.
>>>
>>> In a minute or two I will have to log in again and again.
>>>
>>> Is there a way of disallowing that?
>>>
>>> Kind regards,
>>> Isaiah
>>>
>>> On Thu, Jul 20, 2017 at 3:43 PM, Titusi Forum 
>>> wrote:
>>>
 Easiest way to get started with Kogence might be to "Copy" an existing
 example first. For example, you might want to copy this example :-
 https://kogence.com/app/jobs/files/dashboard/-316%5EBand_str
 ucture_and_charge_density_in_110_plane_of_Si

 After copying, click on the "Files" tab. Now double-click on the
 run_example.sh file in that example. This will open the file in a code
 editor. Now you can edit that file.

 Look at line #98. cat > si.scf.in << EOF. From this line to line #131,
 we are creating *.in file. You can replace these files with your *.in file
 content here. Make sure you don't change the file paths such as path to
 pseudo etc. Leave those lines as it is.

 This is hsould get you going. Let me know if this does not work.

 Answer to your specific questions:-

 For uploading your input file you clicked on the "+" button, right? The
 same "+" button shows options for creating a directory as well.
 See instructions here :-
 https://kogence.com/app/category/Quantum_Espresso
 Look at Section: "Create a New Quantum Espresso Project from Scratch"
 -> "Step 2"

 For the software command, click on "Settings" in top/right toolbar
 (third level). It will open a forth level of toolbar with two subtabs --
 one for "Machines" and other for "Software". In the "Software" subtab,
 select "Quantum Espresso" from the dropdown and type "./run_example.sh" in
 the empty text box. We run QE through shell script. Your *.in file is
 inside our *.sh file. Open any *.sh file on Kogence to see where *.in goes.





 On Jul 20, 2017 5:39 AM, "Isaiah Moses"  wrote:

 Hi Titusi Forum,
 I'm trying to run calculations on Kogence.com using quantum espresso
 but I'm not getting what command to give.

 For instance, if I want to run an scf calculation?

 Also, after uploading my input file, how do I create a 'directory'
 where I can save other files like pseudo potentials.

 I shall appreciate your comment


 On Thu, Jul 20, 2017 at 2:16 AM, Titusi Forum 
 wrote:

> Try running your simulations on kogence.com.
> You would avoid dealing with all these issues.
>
> On Tue, Jul 18, 2017 at 7:33 PM, Rajesh 
> wrote:
>
>> This may help
>> https://www.physicsforums.com/threads/fortran-runtime-error-
>> end-of-file.716352/
>>
>> On Tue, Jul 18, 2017 at 11:33 PM, Shishir Timilsena <
>> expressgu...@gmail.com> wrote:
>>
>>> may i know what is this error about ??
>>>
>>> On Tue, Jul 18, 2017 at 11:19 PM, Rajesh <
>>> creativeidlemi...@gmail.com> wrote:
>>>
 These are libraries you should install. You can Google how to
 install these

 On Jul 18, 2017 22:58, "Shishir Timilsena" 
 wrote:

> what about scalapack ??? do we need to install it too ???
>
>
>
> On Tue, Jul 18, 2017 at 10:13 PM, Rajesh <
> creativeidlemi...@gmail.com> wrote:
>
>> https://www.open-mpi.org/software/ompi/v2.1/downloads/openmp
>> i-2.1.1.tar.gz
>>
>> Steps to install
>>
>> Step – 1 :Download the latest openmpi package from here ;
>>
>> Step- 2: Extract the openmpi package and open the directory ;
>>
>> Step – 3: Configure the installation file
>>
>> ./configure --prefix="/home/user/.openmpi"
>>
>> Step – 4: Install the program
>>
>> make && sudo make install
>>
>> Step – 5: Setup environment path and test mpirun

Re: [Pw_forum] (no subject)

[Isaiah Moses]

It will be great if that can be checked for the sake of people like me
whose internet connection is not too good.

Thanks a lot,
Isaiah

On Thu, Jul 20, 2017 at 4:02 PM, Titusi Forum  wrote:

> That happens when your internet connection keeps breaking.
> Let me take a look if we really need to do that even if connection breaks.
>
> On Jul 20, 2017 8:00 AM, "Isaiah Moses"  wrote:
>
>> Great Titusi!
>> I appreciate your response.
>>
>> I shall give it a trial.
>>
>> But I'm being logged out too frequently.
>>
>> In a minute or two I will have to log in again and again.
>>
>> Is there a way of disallowing that?
>>
>> Kind regards,
>> Isaiah
>>
>> On Thu, Jul 20, 2017 at 3:43 PM, Titusi Forum 
>> wrote:
>>
>>> Easiest way to get started with Kogence might be to "Copy" an existing
>>> example first. For example, you might want to copy this example :-
>>> https://kogence.com/app/jobs/files/dashboard/-316%5EBand_str
>>> ucture_and_charge_density_in_110_plane_of_Si
>>>
>>> After copying, click on the "Files" tab. Now double-click on the
>>> run_example.sh file in that example. This will open the file in a code
>>> editor. Now you can edit that file.
>>>
>>> Look at line #98. cat > si.scf.in << EOF. From this line to line #131,
>>> we are creating *.in file. You can replace these files with your *.in file
>>> content here. Make sure you don't change the file paths such as path to
>>> pseudo etc. Leave those lines as it is.
>>>
>>> This is hsould get you going. Let me know if this does not work.
>>>
>>> Answer to your specific questions:-
>>>
>>> For uploading your input file you clicked on the "+" button, right? The
>>> same "+" button shows options for creating a directory as well.
>>> See instructions here :-
>>> https://kogence.com/app/category/Quantum_Espresso
>>> Look at Section: "Create a New Quantum Espresso Project from Scratch" ->
>>> "Step 2"
>>>
>>> For the software command, click on "Settings" in top/right toolbar
>>> (third level). It will open a forth level of toolbar with two subtabs --
>>> one for "Machines" and other for "Software". In the "Software" subtab,
>>> select "Quantum Espresso" from the dropdown and type "./run_example.sh" in
>>> the empty text box. We run QE through shell script. Your *.in file is
>>> inside our *.sh file. Open any *.sh file on Kogence to see where *.in goes.
>>>
>>>
>>>
>>>
>>>
>>> On Jul 20, 2017 5:39 AM, "Isaiah Moses"  wrote:
>>>
>>> Hi Titusi Forum,
>>> I'm trying to run calculations on Kogence.com using quantum espresso but
>>> I'm not getting what command to give.
>>>
>>> For instance, if I want to run an scf calculation?
>>>
>>> Also, after uploading my input file, how do I create a 'directory' where
>>> I can save other files like pseudo potentials.
>>>
>>> I shall appreciate your comment
>>>
>>>
>>> On Thu, Jul 20, 2017 at 2:16 AM, Titusi Forum 
>>> wrote:
>>>
 Try running your simulations on kogence.com.
 You would avoid dealing with all these issues.

 On Tue, Jul 18, 2017 at 7:33 PM, Rajesh 
 wrote:

> This may help
> https://www.physicsforums.com/threads/fortran-runtime-error-
> end-of-file.716352/
>
> On Tue, Jul 18, 2017 at 11:33 PM, Shishir Timilsena <
> expressgu...@gmail.com> wrote:
>
>> may i know what is this error about ??
>>
>> On Tue, Jul 18, 2017 at 11:19 PM, Rajesh > > wrote:
>>
>>> These are libraries you should install. You can Google how to
>>> install these
>>>
>>> On Jul 18, 2017 22:58, "Shishir Timilsena" 
>>> wrote:
>>>
 what about scalapack ??? do we need to install it too ???



 On Tue, Jul 18, 2017 at 10:13 PM, Rajesh <
 creativeidlemi...@gmail.com> wrote:

> https://www.open-mpi.org/software/ompi/v2.1/downloads/openmp
> i-2.1.1.tar.gz
>
> Steps to install
>
> Step – 1 :Download the latest openmpi package from here ;
>
> Step- 2: Extract the openmpi package and open the directory ;
>
> Step – 3: Configure the installation file
>
> ./configure --prefix="/home/user/.openmpi"
>
> Step – 4: Install the program
>
> make && sudo make install
>
> Step – 5: Setup environment path and test mpirun
> add these lines to bash.bashrc and profile in /etc folder
>
> PATH="$PATH:/home/user/.openmpi/bin"
> LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/home/user/.openmpi/lib/"
>
> To test
> run command mpirun and you should get te output
>
> If everything goes fine, then you should see the following message
> :
>
> mpirun could not find anything to do
>
>
> On Tue, 

Re: [Pw_forum] (no subject)

[Titusi Forum]

That happens when your internet connection keeps breaking.
Let me take a look if we really need to do that even if connection breaks.

On Jul 20, 2017 8:00 AM, "Isaiah Moses"  wrote:

> Great Titusi!
> I appreciate your response.
>
> I shall give it a trial.
>
> But I'm being logged out too frequently.
>
> In a minute or two I will have to log in again and again.
>
> Is there a way of disallowing that?
>
> Kind regards,
> Isaiah
>
> On Thu, Jul 20, 2017 at 3:43 PM, Titusi Forum 
> wrote:
>
>> Easiest way to get started with Kogence might be to "Copy" an existing
>> example first. For example, you might want to copy this example :-
>> https://kogence.com/app/jobs/files/dashboard/-316%5EBand_str
>> ucture_and_charge_density_in_110_plane_of_Si
>>
>> After copying, click on the "Files" tab. Now double-click on the
>> run_example.sh file in that example. This will open the file in a code
>> editor. Now you can edit that file.
>>
>> Look at line #98. cat > si.scf.in << EOF. From this line to line #131,
>> we are creating *.in file. You can replace these files with your *.in file
>> content here. Make sure you don't change the file paths such as path to
>> pseudo etc. Leave those lines as it is.
>>
>> This is hsould get you going. Let me know if this does not work.
>>
>> Answer to your specific questions:-
>>
>> For uploading your input file you clicked on the "+" button, right? The
>> same "+" button shows options for creating a directory as well.
>> See instructions here :-
>> https://kogence.com/app/category/Quantum_Espresso
>> Look at Section: "Create a New Quantum Espresso Project from Scratch" ->
>> "Step 2"
>>
>> For the software command, click on "Settings" in top/right toolbar (third
>> level). It will open a forth level of toolbar with two subtabs -- one for
>> "Machines" and other for "Software". In the "Software" subtab, select
>> "Quantum Espresso" from the dropdown and type "./run_example.sh" in the
>> empty text box. We run QE through shell script. Your *.in file is inside
>> our *.sh file. Open any *.sh file on Kogence to see where *.in goes.
>>
>>
>>
>>
>>
>> On Jul 20, 2017 5:39 AM, "Isaiah Moses"  wrote:
>>
>> Hi Titusi Forum,
>> I'm trying to run calculations on Kogence.com using quantum espresso but
>> I'm not getting what command to give.
>>
>> For instance, if I want to run an scf calculation?
>>
>> Also, after uploading my input file, how do I create a 'directory' where
>> I can save other files like pseudo potentials.
>>
>> I shall appreciate your comment
>>
>>
>> On Thu, Jul 20, 2017 at 2:16 AM, Titusi Forum 
>> wrote:
>>
>>> Try running your simulations on kogence.com.
>>> You would avoid dealing with all these issues.
>>>
>>> On Tue, Jul 18, 2017 at 7:33 PM, Rajesh 
>>> wrote:
>>>
 This may help
 https://www.physicsforums.com/threads/fortran-runtime-error-
 end-of-file.716352/

 On Tue, Jul 18, 2017 at 11:33 PM, Shishir Timilsena <
 expressgu...@gmail.com> wrote:

> may i know what is this error about ??
>
> On Tue, Jul 18, 2017 at 11:19 PM, Rajesh 
> wrote:
>
>> These are libraries you should install. You can Google how to install
>> these
>>
>> On Jul 18, 2017 22:58, "Shishir Timilsena" 
>> wrote:
>>
>>> what about scalapack ??? do we need to install it too ???
>>>
>>>
>>>
>>> On Tue, Jul 18, 2017 at 10:13 PM, Rajesh <
>>> creativeidlemi...@gmail.com> wrote:
>>>
 https://www.open-mpi.org/software/ompi/v2.1/downloads/openmp
 i-2.1.1.tar.gz

 Steps to install

 Step – 1 :Download the latest openmpi package from here ;

 Step- 2: Extract the openmpi package and open the directory ;

 Step – 3: Configure the installation file

 ./configure --prefix="/home/user/.openmpi"

 Step – 4: Install the program

 make && sudo make install

 Step – 5: Setup environment path and test mpirun
 add these lines to bash.bashrc and profile in /etc folder

 PATH="$PATH:/home/user/.openmpi/bin"
 LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/home/user/.openmpi/lib/"

 To test
 run command mpirun and you should get te output

 If everything goes fine, then you should see the following message :

 mpirun could not find anything to do


 On Tue, Jul 18, 2017 at 9:53 PM, Shishir Timilsena <
 expressgu...@gmail.com> wrote:

> ok i will try to install it
> can u provide the link for it.
> m using ubunut
>
> On Tue, Jul 18, 2017 at 9:56 PM, Rajesh <
> creativeidlemi...@gmail.com> wrote:
>
>> openmpi is a software that you will have 

Re: [Pw_forum] (no subject)

[Isaiah Moses]

Great Titusi!
I appreciate your response.

I shall give it a trial.

But I'm being logged out too frequently.

In a minute or two I will have to log in again and again.

Is there a way of disallowing that?

Kind regards,
Isaiah

On Thu, Jul 20, 2017 at 3:43 PM, Titusi Forum  wrote:

> Easiest way to get started with Kogence might be to "Copy" an existing
> example first. For example, you might want to copy this example :-
> https://kogence.com/app/jobs/files/dashboard/-316%5EBand_
> structure_and_charge_density_in_110_plane_of_Si
>
> After copying, click on the "Files" tab. Now double-click on the
> run_example.sh file in that example. This will open the file in a code
> editor. Now you can edit that file.
>
> Look at line #98. cat > si.scf.in << EOF. From this line to line #131, we
> are creating *.in file. You can replace these files with your *.in file
> content here. Make sure you don't change the file paths such as path to
> pseudo etc. Leave those lines as it is.
>
> This is hsould get you going. Let me know if this does not work.
>
> Answer to your specific questions:-
>
> For uploading your input file you clicked on the "+" button, right? The
> same "+" button shows options for creating a directory as well.
> See instructions here :-
> https://kogence.com/app/category/Quantum_Espresso
> Look at Section: "Create a New Quantum Espresso Project from Scratch" ->
> "Step 2"
>
> For the software command, click on "Settings" in top/right toolbar (third
> level). It will open a forth level of toolbar with two subtabs -- one for
> "Machines" and other for "Software". In the "Software" subtab, select
> "Quantum Espresso" from the dropdown and type "./run_example.sh" in the
> empty text box. We run QE through shell script. Your *.in file is inside
> our *.sh file. Open any *.sh file on Kogence to see where *.in goes.
>
>
>
>
>
> On Jul 20, 2017 5:39 AM, "Isaiah Moses"  wrote:
>
> Hi Titusi Forum,
> I'm trying to run calculations on Kogence.com using quantum espresso but
> I'm not getting what command to give.
>
> For instance, if I want to run an scf calculation?
>
> Also, after uploading my input file, how do I create a 'directory' where I
> can save other files like pseudo potentials.
>
> I shall appreciate your comment
>
>
> On Thu, Jul 20, 2017 at 2:16 AM, Titusi Forum 
> wrote:
>
>> Try running your simulations on kogence.com.
>> You would avoid dealing with all these issues.
>>
>> On Tue, Jul 18, 2017 at 7:33 PM, Rajesh 
>> wrote:
>>
>>> This may help
>>> https://www.physicsforums.com/threads/fortran-runtime-error-
>>> end-of-file.716352/
>>>
>>> On Tue, Jul 18, 2017 at 11:33 PM, Shishir Timilsena <
>>> expressgu...@gmail.com> wrote:
>>>
 may i know what is this error about ??

 On Tue, Jul 18, 2017 at 11:19 PM, Rajesh 
 wrote:

> These are libraries you should install. You can Google how to install
> these
>
> On Jul 18, 2017 22:58, "Shishir Timilsena" 
> wrote:
>
>> what about scalapack ??? do we need to install it too ???
>>
>>
>>
>> On Tue, Jul 18, 2017 at 10:13 PM, Rajesh > > wrote:
>>
>>> https://www.open-mpi.org/software/ompi/v2.1/downloads/openmp
>>> i-2.1.1.tar.gz
>>>
>>> Steps to install
>>>
>>> Step – 1 :Download the latest openmpi package from here ;
>>>
>>> Step- 2: Extract the openmpi package and open the directory ;
>>>
>>> Step – 3: Configure the installation file
>>>
>>> ./configure --prefix="/home/user/.openmpi"
>>>
>>> Step – 4: Install the program
>>>
>>> make && sudo make install
>>>
>>> Step – 5: Setup environment path and test mpirun
>>> add these lines to bash.bashrc and profile in /etc folder
>>>
>>> PATH="$PATH:/home/user/.openmpi/bin"
>>> LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/home/user/.openmpi/lib/"
>>>
>>> To test
>>> run command mpirun and you should get te output
>>>
>>> If everything goes fine, then you should see the following message :
>>>
>>> mpirun could not find anything to do
>>>
>>>
>>> On Tue, Jul 18, 2017 at 9:53 PM, Shishir Timilsena <
>>> expressgu...@gmail.com> wrote:
>>>
 ok i will try to install it
 can u provide the link for it.
 m using ubunut

 On Tue, Jul 18, 2017 at 9:56 PM, Rajesh <
 creativeidlemi...@gmail.com> wrote:

> openmpi is a software that you will have to install first. Then
> compile qe with command
>  ./configure -enable-opennmpi. Only then you can use parallel
> version of qe. value is the number of processor you want to run  the
> process.
>
> On Tue, Jul 18, 2017 at 9:20 PM, Shishir Timilsena <
> expressgu...@gmail.com> wrote:
>

Re: [Pw_forum] (no subject)

[Titusi Forum]

Easiest way to get started with Kogence might be to "Copy" an existing
example first. For example, you might want to copy this example :-
https://kogence.com/app/jobs/files/dashboard/-316%5EBand_structure_and_charge_density_in_110_plane_of_Si

After copying, click on the "Files" tab. Now double-click on the
run_example.sh file in that example. This will open the file in a code
editor. Now you can edit that file.

Look at line #98. cat > si.scf.in << EOF. From this line to line #131, we
are creating *.in file. You can replace these files with your *.in file
content here. Make sure you don't change the file paths such as path to
pseudo etc. Leave those lines as it is.

This is hsould get you going. Let me know if this does not work.

Answer to your specific questions:-

For uploading your input file you clicked on the "+" button, right? The
same "+" button shows options for creating a directory as well.
See instructions here :-
https://kogence.com/app/category/Quantum_Espresso
Look at Section: "Create a New Quantum Espresso Project from Scratch" ->
"Step 2"

For the software command, click on "Settings" in top/right toolbar (third
level). It will open a forth level of toolbar with two subtabs -- one for
"Machines" and other for "Software". In the "Software" subtab, select
"Quantum Espresso" from the dropdown and type "./run_example.sh" in the
empty text box. We run QE through shell script. Your *.in file is inside
our *.sh file. Open any *.sh file on Kogence to see where *.in goes.





On Jul 20, 2017 5:39 AM, "Isaiah Moses"  wrote:

Hi Titusi Forum,
I'm trying to run calculations on Kogence.com using quantum espresso but
I'm not getting what command to give.

For instance, if I want to run an scf calculation?

Also, after uploading my input file, how do I create a 'directory' where I
can save other files like pseudo potentials.

I shall appreciate your comment


On Thu, Jul 20, 2017 at 2:16 AM, Titusi Forum  wrote:

> Try running your simulations on kogence.com.
> You would avoid dealing with all these issues.
>
> On Tue, Jul 18, 2017 at 7:33 PM, Rajesh 
> wrote:
>
>> This may help
>> https://www.physicsforums.com/threads/fortran-runtime-error-
>> end-of-file.716352/
>>
>> On Tue, Jul 18, 2017 at 11:33 PM, Shishir Timilsena <
>> expressgu...@gmail.com> wrote:
>>
>>> may i know what is this error about ??
>>>
>>> On Tue, Jul 18, 2017 at 11:19 PM, Rajesh 
>>> wrote:
>>>
 These are libraries you should install. You can Google how to install
 these

 On Jul 18, 2017 22:58, "Shishir Timilsena" 
 wrote:

> what about scalapack ??? do we need to install it too ???
>
>
>
> On Tue, Jul 18, 2017 at 10:13 PM, Rajesh 
> wrote:
>
>> https://www.open-mpi.org/software/ompi/v2.1/downloads/openmp
>> i-2.1.1.tar.gz
>>
>> Steps to install
>>
>> Step – 1 :Download the latest openmpi package from here ;
>>
>> Step- 2: Extract the openmpi package and open the directory ;
>>
>> Step – 3: Configure the installation file
>>
>> ./configure --prefix="/home/user/.openmpi"
>>
>> Step – 4: Install the program
>>
>> make && sudo make install
>>
>> Step – 5: Setup environment path and test mpirun
>> add these lines to bash.bashrc and profile in /etc folder
>>
>> PATH="$PATH:/home/user/.openmpi/bin"
>> LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/home/user/.openmpi/lib/"
>>
>> To test
>> run command mpirun and you should get te output
>>
>> If everything goes fine, then you should see the following message :
>>
>> mpirun could not find anything to do
>>
>>
>> On Tue, Jul 18, 2017 at 9:53 PM, Shishir Timilsena <
>> expressgu...@gmail.com> wrote:
>>
>>> ok i will try to install it
>>> can u provide the link for it.
>>> m using ubunut
>>>
>>> On Tue, Jul 18, 2017 at 9:56 PM, Rajesh >> > wrote:
>>>
 openmpi is a software that you will have to install first. Then
 compile qe with command
  ./configure -enable-opennmpi. Only then you can use parallel
 version of qe. value is the number of processor you want to run  the
 process.

 On Tue, Jul 18, 2017 at 9:20 PM, Shishir Timilsena <
 expressgu...@gmail.com> wrote:

> may i know what is openmpi and [value]  ???
>
> On Tue, Jul 18, 2017 at 9:29 PM, Rajesh <
> creativeidlemi...@gmail.com> wrote:
>
>> for openmpi it is mpirun -np [value] pw.xscf.out
>>
>>
>> On Tue, Jul 18, 2017 at 8:29 PM, Shishir Timilsena <
>> expressgu...@gmail.com> wrote:
>>
>>> May i know what are the quantum espresso codes in Parallel
>>> machine ??
>>> in 

Re: [Pw_forum] (no subject)

[Isaiah Moses]

Hi Titusi Forum,
I'm trying to run calculations on Kogence.com using quantum espresso but
I'm not getting what command to give.

For instance, if I want to run an scf calculation?

Also, after uploading my input file, how do I create a 'directory' where I
can save other files like pseudo potentials.

I shall appreciate your comment


On Thu, Jul 20, 2017 at 2:16 AM, Titusi Forum  wrote:

> Try running your simulations on kogence.com.
> You would avoid dealing with all these issues.
>
> On Tue, Jul 18, 2017 at 7:33 PM, Rajesh 
> wrote:
>
>> This may help
>> https://www.physicsforums.com/threads/fortran-runtime-error-
>> end-of-file.716352/
>>
>> On Tue, Jul 18, 2017 at 11:33 PM, Shishir Timilsena <
>> expressgu...@gmail.com> wrote:
>>
>>> may i know what is this error about ??
>>>
>>> On Tue, Jul 18, 2017 at 11:19 PM, Rajesh 
>>> wrote:
>>>
 These are libraries you should install. You can Google how to install
 these

 On Jul 18, 2017 22:58, "Shishir Timilsena" 
 wrote:

> what about scalapack ??? do we need to install it too ???
>
>
>
> On Tue, Jul 18, 2017 at 10:13 PM, Rajesh 
> wrote:
>
>> https://www.open-mpi.org/software/ompi/v2.1/downloads/openmp
>> i-2.1.1.tar.gz
>>
>> Steps to install
>>
>> Step – 1 :Download the latest openmpi package from here ;
>>
>> Step- 2: Extract the openmpi package and open the directory ;
>>
>> Step – 3: Configure the installation file
>>
>> ./configure --prefix="/home/user/.openmpi"
>>
>> Step – 4: Install the program
>>
>> make && sudo make install
>>
>> Step – 5: Setup environment path and test mpirun
>> add these lines to bash.bashrc and profile in /etc folder
>>
>> PATH="$PATH:/home/user/.openmpi/bin"
>> LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/home/user/.openmpi/lib/"
>>
>> To test
>> run command mpirun and you should get te output
>>
>> If everything goes fine, then you should see the following message :
>>
>> mpirun could not find anything to do
>>
>>
>> On Tue, Jul 18, 2017 at 9:53 PM, Shishir Timilsena <
>> expressgu...@gmail.com> wrote:
>>
>>> ok i will try to install it
>>> can u provide the link for it.
>>> m using ubunut
>>>
>>> On Tue, Jul 18, 2017 at 9:56 PM, Rajesh >> > wrote:
>>>
 openmpi is a software that you will have to install first. Then
 compile qe with command
  ./configure -enable-opennmpi. Only then you can use parallel
 version of qe. value is the number of processor you want to run  the
 process.

 On Tue, Jul 18, 2017 at 9:20 PM, Shishir Timilsena <
 expressgu...@gmail.com> wrote:

> may i know what is openmpi and [value]  ???
>
> On Tue, Jul 18, 2017 at 9:29 PM, Rajesh <
> creativeidlemi...@gmail.com> wrote:
>
>> for openmpi it is mpirun -np [value] pw.xscf.out
>>
>>
>> On Tue, Jul 18, 2017 at 8:29 PM, Shishir Timilsena <
>> expressgu...@gmail.com> wrote:
>>
>>> May i know what are the quantum espresso codes in Parallel
>>> machine ??
>>> in serial i use, pw.x  scf.out what is in parallel ??
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>> Shishir Timilsena, M.Sc
>>> St.xavier's College
>>> Kathmandu,Nepal
>>> e-mail: shishir.timils...@gmail.com
>>> phone: +977 9845196469 <+977%20984-5196469>
>>>
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>


 ___
 Pw_forum mailing list
 Pw_forum@pwscf.org
 http://pwscf.org/mailman/listinfo/pw_forum

>>>
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>

Re: [Pw_forum] (no subject)

[Rajesh]

It will be better to run on 6

On Thu, Jul 20, 2017 at 9:18 AM, Shishir Timilsena 
wrote:

> suppose we have octa-core processor, can we run QE code as
> mpirun -np 8 ..
> or we have to use less no. of processors than we have for QE code like
> mpirun -np 7
>
> ___
> Pw_forum mailing list
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> http://pwscf.org/mailman/listinfo/pw_forum
>
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Re: [Pw_forum] (no subject)

[Titusi Forum]

Try running your simulations on kogence.com.
You would avoid dealing with all these issues.

On Tue, Jul 18, 2017 at 7:33 PM, Rajesh  wrote:

> This may help
> https://www.physicsforums.com/threads/fortran-runtime-error-
> end-of-file.716352/
>
> On Tue, Jul 18, 2017 at 11:33 PM, Shishir Timilsena <
> expressgu...@gmail.com> wrote:
>
>> may i know what is this error about ??
>>
>> On Tue, Jul 18, 2017 at 11:19 PM, Rajesh 
>> wrote:
>>
>>> These are libraries you should install. You can Google how to install
>>> these
>>>
>>> On Jul 18, 2017 22:58, "Shishir Timilsena" 
>>> wrote:
>>>
 what about scalapack ??? do we need to install it too ???



 On Tue, Jul 18, 2017 at 10:13 PM, Rajesh 
 wrote:

> https://www.open-mpi.org/software/ompi/v2.1/downloads/openmp
> i-2.1.1.tar.gz
>
> Steps to install
>
> Step – 1 :Download the latest openmpi package from here ;
>
> Step- 2: Extract the openmpi package and open the directory ;
>
> Step – 3: Configure the installation file
>
> ./configure --prefix="/home/user/.openmpi"
>
> Step – 4: Install the program
>
> make && sudo make install
>
> Step – 5: Setup environment path and test mpirun
> add these lines to bash.bashrc and profile in /etc folder
>
> PATH="$PATH:/home/user/.openmpi/bin"
> LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/home/user/.openmpi/lib/"
>
> To test
> run command mpirun and you should get te output
>
> If everything goes fine, then you should see the following message :
>
> mpirun could not find anything to do
>
>
> On Tue, Jul 18, 2017 at 9:53 PM, Shishir Timilsena <
> expressgu...@gmail.com> wrote:
>
>> ok i will try to install it
>> can u provide the link for it.
>> m using ubunut
>>
>> On Tue, Jul 18, 2017 at 9:56 PM, Rajesh 
>> wrote:
>>
>>> openmpi is a software that you will have to install first. Then
>>> compile qe with command
>>>  ./configure -enable-opennmpi. Only then you can use parallel
>>> version of qe. value is the number of processor you want to run  the
>>> process.
>>>
>>> On Tue, Jul 18, 2017 at 9:20 PM, Shishir Timilsena <
>>> expressgu...@gmail.com> wrote:
>>>
 may i know what is openmpi and [value]  ???

 On Tue, Jul 18, 2017 at 9:29 PM, Rajesh <
 creativeidlemi...@gmail.com> wrote:

> for openmpi it is mpirun -np [value] pw.xscf.out
>
>
> On Tue, Jul 18, 2017 at 8:29 PM, Shishir Timilsena <
> expressgu...@gmail.com> wrote:
>
>> May i know what are the quantum espresso codes in Parallel
>> machine ??
>> in serial i use, pw.x  scf.out what is in parallel ??
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>> Shishir Timilsena, M.Sc
>> St.xavier's College
>> Kathmandu,Nepal
>> e-mail: shishir.timils...@gmail.com
>> phone: +977 9845196469 <+977%20984-5196469>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>


 ___
 Pw_forum mailing list
 Pw_forum@pwscf.org
 http://pwscf.org/mailman/listinfo/pw_forum

>>>
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>


 ___
 Pw_forum mailing list
 Pw_forum@pwscf.org
 http://pwscf.org/mailman/listinfo/pw_forum

>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> 

Re: [Pw_forum] (no subject)

[Rajesh]

This may help
https://www.physicsforums.com/threads/fortran-runtime-error-end-of-file.716352/

On Tue, Jul 18, 2017 at 11:33 PM, Shishir Timilsena 
wrote:

> may i know what is this error about ??
>
> On Tue, Jul 18, 2017 at 11:19 PM, Rajesh 
> wrote:
>
>> These are libraries you should install. You can Google how to install
>> these
>>
>> On Jul 18, 2017 22:58, "Shishir Timilsena" 
>> wrote:
>>
>>> what about scalapack ??? do we need to install it too ???
>>>
>>>
>>>
>>> On Tue, Jul 18, 2017 at 10:13 PM, Rajesh 
>>> wrote:
>>>
 https://www.open-mpi.org/software/ompi/v2.1/downloads/openmp
 i-2.1.1.tar.gz

 Steps to install

 Step – 1 :Download the latest openmpi package from here ;

 Step- 2: Extract the openmpi package and open the directory ;

 Step – 3: Configure the installation file

 ./configure --prefix="/home/user/.openmpi"

 Step – 4: Install the program

 make && sudo make install

 Step – 5: Setup environment path and test mpirun
 add these lines to bash.bashrc and profile in /etc folder

 PATH="$PATH:/home/user/.openmpi/bin"
 LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/home/user/.openmpi/lib/"

 To test
 run command mpirun and you should get te output

 If everything goes fine, then you should see the following message :

 mpirun could not find anything to do


 On Tue, Jul 18, 2017 at 9:53 PM, Shishir Timilsena <
 expressgu...@gmail.com> wrote:

> ok i will try to install it
> can u provide the link for it.
> m using ubunut
>
> On Tue, Jul 18, 2017 at 9:56 PM, Rajesh 
> wrote:
>
>> openmpi is a software that you will have to install first. Then
>> compile qe with command
>>  ./configure -enable-opennmpi. Only then you can use parallel version
>> of qe. value is the number of processor you want to run  the process.
>>
>> On Tue, Jul 18, 2017 at 9:20 PM, Shishir Timilsena <
>> expressgu...@gmail.com> wrote:
>>
>>> may i know what is openmpi and [value]  ???
>>>
>>> On Tue, Jul 18, 2017 at 9:29 PM, Rajesh >> > wrote:
>>>
 for openmpi it is mpirun -np [value] pw.xscf.out


 On Tue, Jul 18, 2017 at 8:29 PM, Shishir Timilsena <
 expressgu...@gmail.com> wrote:

> May i know what are the quantum espresso codes in Parallel machine
> ??
> in serial i use, pw.x  scf.out what is in parallel ??
>
>
>
>
>
>
>
>
>
>
>
> Shishir Timilsena, M.Sc
> St.xavier's College
> Kathmandu,Nepal
> e-mail: shishir.timils...@gmail.com
> phone: +977 9845196469 <+977%20984-5196469>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>


 ___
 Pw_forum mailing list
 Pw_forum@pwscf.org
 http://pwscf.org/mailman/listinfo/pw_forum

>>>
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>


 ___
 Pw_forum mailing list
 Pw_forum@pwscf.org
 http://pwscf.org/mailman/listinfo/pw_forum

>>>
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
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Re: [Pw_forum] (no subject)

[Shishir Timilsena]

may i know what is this error about ??

On Tue, Jul 18, 2017 at 11:19 PM, Rajesh 
wrote:

> These are libraries you should install. You can Google how to install these
>
> On Jul 18, 2017 22:58, "Shishir Timilsena"  wrote:
>
>> what about scalapack ??? do we need to install it too ???
>>
>>
>>
>> On Tue, Jul 18, 2017 at 10:13 PM, Rajesh 
>> wrote:
>>
>>> https://www.open-mpi.org/software/ompi/v2.1/downloads/openmp
>>> i-2.1.1.tar.gz
>>>
>>> Steps to install
>>>
>>> Step – 1 :Download the latest openmpi package from here ;
>>>
>>> Step- 2: Extract the openmpi package and open the directory ;
>>>
>>> Step – 3: Configure the installation file
>>>
>>> ./configure --prefix="/home/user/.openmpi"
>>>
>>> Step – 4: Install the program
>>>
>>> make && sudo make install
>>>
>>> Step – 5: Setup environment path and test mpirun
>>> add these lines to bash.bashrc and profile in /etc folder
>>>
>>> PATH="$PATH:/home/user/.openmpi/bin"
>>> LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/home/user/.openmpi/lib/"
>>>
>>> To test
>>> run command mpirun and you should get te output
>>>
>>> If everything goes fine, then you should see the following message :
>>>
>>> mpirun could not find anything to do
>>>
>>>
>>> On Tue, Jul 18, 2017 at 9:53 PM, Shishir Timilsena <
>>> expressgu...@gmail.com> wrote:
>>>
 ok i will try to install it
 can u provide the link for it.
 m using ubunut

 On Tue, Jul 18, 2017 at 9:56 PM, Rajesh 
 wrote:

> openmpi is a software that you will have to install first. Then
> compile qe with command
>  ./configure -enable-opennmpi. Only then you can use parallel version
> of qe. value is the number of processor you want to run  the process.
>
> On Tue, Jul 18, 2017 at 9:20 PM, Shishir Timilsena <
> expressgu...@gmail.com> wrote:
>
>> may i know what is openmpi and [value]  ???
>>
>> On Tue, Jul 18, 2017 at 9:29 PM, Rajesh 
>> wrote:
>>
>>> for openmpi it is mpirun -np [value] pw.xscf.out
>>>
>>>
>>> On Tue, Jul 18, 2017 at 8:29 PM, Shishir Timilsena <
>>> expressgu...@gmail.com> wrote:
>>>
 May i know what are the quantum espresso codes in Parallel machine
 ??
 in serial i use, pw.x  scf.out what is in parallel ??











 Shishir Timilsena, M.Sc
 St.xavier's College
 Kathmandu,Nepal
 e-mail: shishir.timils...@gmail.com
 phone: +977 9845196469 <+977%20984-5196469>


 ___
 Pw_forum mailing list
 Pw_forum@pwscf.org
 http://pwscf.org/mailman/listinfo/pw_forum

>>>
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
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>


 ___
 Pw_forum mailing list
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 http://pwscf.org/mailman/listinfo/pw_forum

>>>
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
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>
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Re: [Pw_forum] (no subject)

[Rajesh]

These are libraries you should install. You can Google how to install these

On Jul 18, 2017 22:58, "Shishir Timilsena"  wrote:

> what about scalapack ??? do we need to install it too ???
>
>
>
> On Tue, Jul 18, 2017 at 10:13 PM, Rajesh 
> wrote:
>
>> https://www.open-mpi.org/software/ompi/v2.1/downloads/openmp
>> i-2.1.1.tar.gz
>>
>> Steps to install
>>
>> Step – 1 :Download the latest openmpi package from here ;
>>
>> Step- 2: Extract the openmpi package and open the directory ;
>>
>> Step – 3: Configure the installation file
>>
>> ./configure --prefix="/home/user/.openmpi"
>>
>> Step – 4: Install the program
>>
>> make && sudo make install
>>
>> Step – 5: Setup environment path and test mpirun
>> add these lines to bash.bashrc and profile in /etc folder
>>
>> PATH="$PATH:/home/user/.openmpi/bin"
>> LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/home/user/.openmpi/lib/"
>>
>> To test
>> run command mpirun and you should get te output
>>
>> If everything goes fine, then you should see the following message :
>>
>> mpirun could not find anything to do
>>
>>
>> On Tue, Jul 18, 2017 at 9:53 PM, Shishir Timilsena <
>> expressgu...@gmail.com> wrote:
>>
>>> ok i will try to install it
>>> can u provide the link for it.
>>> m using ubunut
>>>
>>> On Tue, Jul 18, 2017 at 9:56 PM, Rajesh 
>>> wrote:
>>>
 openmpi is a software that you will have to install first. Then compile
 qe with command
  ./configure -enable-opennmpi. Only then you can use parallel version
 of qe. value is the number of processor you want to run  the process.

 On Tue, Jul 18, 2017 at 9:20 PM, Shishir Timilsena <
 expressgu...@gmail.com> wrote:

> may i know what is openmpi and [value]  ???
>
> On Tue, Jul 18, 2017 at 9:29 PM, Rajesh 
> wrote:
>
>> for openmpi it is mpirun -np [value] pw.xscf.out
>>
>>
>> On Tue, Jul 18, 2017 at 8:29 PM, Shishir Timilsena <
>> expressgu...@gmail.com> wrote:
>>
>>> May i know what are the quantum espresso codes in Parallel machine ??
>>> in serial i use, pw.x  scf.out what is in parallel ??
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>> Shishir Timilsena, M.Sc
>>> St.xavier's College
>>> Kathmandu,Nepal
>>> e-mail: shishir.timils...@gmail.com
>>> phone: +977 9845196469 <+977%20984-5196469>
>>>
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>


 ___
 Pw_forum mailing list
 Pw_forum@pwscf.org
 http://pwscf.org/mailman/listinfo/pw_forum

>>>
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
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>
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Re: [Pw_forum] (no subject)

[Shishir Timilsena]

what about scalapack ??? do we need to install it too ???



On Tue, Jul 18, 2017 at 10:13 PM, Rajesh 
wrote:

> https://www.open-mpi.org/software/ompi/v2.1/downloads/openmpi-2.1.1.tar.gz
>
> Steps to install
>
> Step – 1 :Download the latest openmpi package from here ;
>
> Step- 2: Extract the openmpi package and open the directory ;
>
> Step – 3: Configure the installation file
>
> ./configure --prefix="/home/user/.openmpi"
>
> Step – 4: Install the program
>
> make && sudo make install
>
> Step – 5: Setup environment path and test mpirun
> add these lines to bash.bashrc and profile in /etc folder
>
> PATH="$PATH:/home/user/.openmpi/bin"
> LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/home/user/.openmpi/lib/"
>
> To test
> run command mpirun and you should get te output
>
> If everything goes fine, then you should see the following message :
>
> mpirun could not find anything to do
>
>
> On Tue, Jul 18, 2017 at 9:53 PM, Shishir Timilsena  > wrote:
>
>> ok i will try to install it
>> can u provide the link for it.
>> m using ubunut
>>
>> On Tue, Jul 18, 2017 at 9:56 PM, Rajesh 
>> wrote:
>>
>>> openmpi is a software that you will have to install first. Then compile
>>> qe with command
>>>  ./configure -enable-opennmpi. Only then you can use parallel version of
>>> qe. value is the number of processor you want to run  the process.
>>>
>>> On Tue, Jul 18, 2017 at 9:20 PM, Shishir Timilsena <
>>> expressgu...@gmail.com> wrote:
>>>
 may i know what is openmpi and [value]  ???

 On Tue, Jul 18, 2017 at 9:29 PM, Rajesh 
 wrote:

> for openmpi it is mpirun -np [value] pw.xscf.out
>
>
> On Tue, Jul 18, 2017 at 8:29 PM, Shishir Timilsena <
> expressgu...@gmail.com> wrote:
>
>> May i know what are the quantum espresso codes in Parallel machine ??
>> in serial i use, pw.x  scf.out what is in parallel ??
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>> Shishir Timilsena, M.Sc
>> St.xavier's College
>> Kathmandu,Nepal
>> e-mail: shishir.timils...@gmail.com
>> phone: +977 9845196469 <+977%20984-5196469>
>>
>>
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Re: [Pw_forum] (no subject)

[Rajesh]

https://www.open-mpi.org/software/ompi/v2.1/downloads/openmpi-2.1.1.tar.gz

Steps to install

Step – 1 :Download the latest openmpi package from here ;

Step- 2: Extract the openmpi package and open the directory ;

Step – 3: Configure the installation file

./configure --prefix="/home/user/.openmpi"

Step – 4: Install the program

make && sudo make install

Step – 5: Setup environment path and test mpirun
add these lines to bash.bashrc and profile in /etc folder

PATH="$PATH:/home/user/.openmpi/bin"
LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/home/user/.openmpi/lib/"

To test
run command mpirun and you should get te output

If everything goes fine, then you should see the following message :

mpirun could not find anything to do


On Tue, Jul 18, 2017 at 9:53 PM, Shishir Timilsena 
wrote:

> ok i will try to install it
> can u provide the link for it.
> m using ubunut
>
> On Tue, Jul 18, 2017 at 9:56 PM, Rajesh 
> wrote:
>
>> openmpi is a software that you will have to install first. Then compile
>> qe with command
>>  ./configure -enable-opennmpi. Only then you can use parallel version of
>> qe. value is the number of processor you want to run  the process.
>>
>> On Tue, Jul 18, 2017 at 9:20 PM, Shishir Timilsena <
>> expressgu...@gmail.com> wrote:
>>
>>> may i know what is openmpi and [value]  ???
>>>
>>> On Tue, Jul 18, 2017 at 9:29 PM, Rajesh 
>>> wrote:
>>>
 for openmpi it is mpirun -np [value] pw.xscf.out


 On Tue, Jul 18, 2017 at 8:29 PM, Shishir Timilsena <
 expressgu...@gmail.com> wrote:

> May i know what are the quantum espresso codes in Parallel machine ??
> in serial i use, pw.x  scf.out what is in parallel ??
>
>
>
>
>
>
>
>
>
>
>
> Shishir Timilsena, M.Sc
> St.xavier's College
> Kathmandu,Nepal
> e-mail: shishir.timils...@gmail.com
> phone: +977 9845196469 <+977%20984-5196469>
>
>
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Re: [Pw_forum] (no subject)

[Shishir Timilsena]

ok i will try to install it
can u provide the link for it.
m using ubunut

On Tue, Jul 18, 2017 at 9:56 PM, Rajesh  wrote:

> openmpi is a software that you will have to install first. Then compile qe
> with command
>  ./configure -enable-opennmpi. Only then you can use parallel version of
> qe. value is the number of processor you want to run  the process.
>
> On Tue, Jul 18, 2017 at 9:20 PM, Shishir Timilsena  > wrote:
>
>> may i know what is openmpi and [value]  ???
>>
>> On Tue, Jul 18, 2017 at 9:29 PM, Rajesh 
>> wrote:
>>
>>> for openmpi it is mpirun -np [value] pw.xscf.out
>>>
>>>
>>> On Tue, Jul 18, 2017 at 8:29 PM, Shishir Timilsena <
>>> expressgu...@gmail.com> wrote:
>>>
 May i know what are the quantum espresso codes in Parallel machine ??
 in serial i use, pw.x  scf.out what is in parallel ??











 Shishir Timilsena, M.Sc
 St.xavier's College
 Kathmandu,Nepal
 e-mail: shishir.timils...@gmail.com
 phone: +977 9845196469 <+977%20984-5196469>


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Re: [Pw_forum] (no subject)

[Rajesh]

openmpi is a software that you will have to install first. Then compile qe
with command
 ./configure -enable-opennmpi. Only then you can use parallel version of
qe. value is the number of processor you want to run  the process.

On Tue, Jul 18, 2017 at 9:20 PM, Shishir Timilsena 
wrote:

> may i know what is openmpi and [value]  ???
>
> On Tue, Jul 18, 2017 at 9:29 PM, Rajesh 
> wrote:
>
>> for openmpi it is mpirun -np [value] pw.xscf.out
>>
>>
>> On Tue, Jul 18, 2017 at 8:29 PM, Shishir Timilsena <
>> expressgu...@gmail.com> wrote:
>>
>>> May i know what are the quantum espresso codes in Parallel machine ??
>>> in serial i use, pw.x  scf.out what is in parallel ??
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>> Shishir Timilsena, M.Sc
>>> St.xavier's College
>>> Kathmandu,Nepal
>>> e-mail: shishir.timils...@gmail.com
>>> phone: +977 9845196469 <+977%20984-5196469>
>>>
>>>
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>>
>>
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Re: [Pw_forum] (no subject)

[Shishir Timilsena]

may i know what is openmpi and [value]  ???

On Tue, Jul 18, 2017 at 9:29 PM, Rajesh  wrote:

> for openmpi it is mpirun -np [value] pw.xscf.out
>
>
> On Tue, Jul 18, 2017 at 8:29 PM, Shishir Timilsena  > wrote:
>
>> May i know what are the quantum espresso codes in Parallel machine ??
>> in serial i use, pw.x  scf.out what is in parallel ??
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>> Shishir Timilsena, M.Sc
>> St.xavier's College
>> Kathmandu,Nepal
>> e-mail: shishir.timils...@gmail.com
>> phone: +977 9845196469 <+977%20984-5196469>
>>
>>
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Re: [Pw_forum] (no subject)

[Rajesh]

for openmpi it is mpirun -np [value] pw.xscf.out


On Tue, Jul 18, 2017 at 8:29 PM, Shishir Timilsena 
wrote:

> May i know what are the quantum espresso codes in Parallel machine ??
> in serial i use, pw.x  scf.out what is in parallel ??
>
>
>
>
>
>
>
>
>
>
>
> Shishir Timilsena, M.Sc
> St.xavier's College
> Kathmandu,Nepal
> e-mail: shishir.timils...@gmail.com
> phone: +977 9845196469 <+977%20984-5196469>
>
>
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Re: [Pw_forum] (no subject)

[Rita Maji]

Dear Paolo,
You may not have seen such error, but I'm facing same problem repeatedly, I
don't know whether it is input parameter that I have used or machine
dependent problem, I am trying to find out that .
Here I'm attaching input and output file .
Any kind of suggestion will be helpful for me .

Thanks,
Rita Maji
Research Scholar
NISER,Bhubaneswar
INDIA

On Thu, Jul 6, 2017 at 5:26 PM, Paolo Giannozzi 
wrote:

> On Thu, Jul 6, 2017 at 7:25 AM, Rita Maji  wrote:
>
>
>> I am getting the following error in some calculations
>>  " ERROR: Problem contains processor column with zero width"
>>
>
> I don't see any such error anywhere in QE
>
> Paolo
> --
> 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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scf.in
Description: Binary data


scf.out
Description: Binary data
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Re: [Pw_forum] (no subject)

[Paolo Giannozzi]

On Thu, Jul 6, 2017 at 7:25 AM, Rita Maji  wrote:


> I am getting the following error in some calculations
>  " ERROR: Problem contains processor column with zero width"
>

I don't see any such error anywhere in QE

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
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Re: [Pw_forum] (no subject)

[Paolo Giannozzi]

>From the header of next version of average.f90:

  !  The planar average is defined as
  ! p(k) = \sum_{i=1}^{N_1} \sum_{j=1}^{N_2} Q(i,j,k) / (N_1 N_2)
  !  along direction 3, and the like for directions 1 and 2;
  !  N_1, N_2, N_3 are the three dimensions of the 3D FFT.
  !  Note that if Q is a charge density whose integral is Z_v:
  ! Z_v = \int p(z) dV = \sum_k p(k) \Omega/N_3
  !  where \Omega is the size of the unit cell (or supercell)

P.

On Tue, Jul 4, 2017 at 12:02 PM, VineetKumar Pandey <
vineetkumar.pan...@students.iiserpune.ac.in> wrote:

> dear sir, when we do average.x, we get charge per unit surface, I want to
> know unit of charge , I mean it's in electronic unit or coulomb. and sir I
> multiplied it by area. it's coming half of the charge in comparison with
> what it should be.
>
>
> thank you
>
> Vineet Kumar Pandey
> IISER PUNE, INDIA
> PINCODE-411008
>
> Phone: +91 8853094275 <+91%2088530%2094275>
>
>
> On Tue, Jul 4, 2017 at 2:49 PM, Thomas Brumme <
> thomas.bru...@uni-leipzig.de> wrote:
>
>> Dear Vineet Kumar,
>>
>> if you average the charge over a surface you'll get the charge per unit
>> surface. Integrating this will give you the total charge per unit surface...
>>
>> I think the output of average.x is just this... Thus, you'll need to
>> multiply by the xy-area of your unit cell...
>>
>> Regards
>>
>> Thomas
>>
>> On 07/04/17 11:08, VineetKumar Pandey wrote:
>>
>> I am trying to calculate charge density(rho)  as a function of z axis.
>> what I did by using pp.x and then average.x. but when I am integrating
>> rho(z)  with respect to z. I am not getting the total charge, that I have
>> in my system. can anybody help me to get out of it?  actually, my system is
>> PbI2. and it has 18 e- in a unit cell.
>> Vineet Kumar Pandey
>> IISER PUNE, INDIA
>> PINCODE-411008
>>
>> Phone: +91 8853094275 <+91%2088530%2094275>
>>
>>
>>
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>>
>> --
>> Dr. rer. nat. Thomas Brumme
>> Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
>> Leipzig University
>> Phillipp-Rosenthal-Strasse 31
>> 04103 Leipzig
>>
>> Tel:  +49 (0)341 97 36456 <+49%20341%209736456>
>>
>> email: thomas.bru...@uni-leipzig.de
>>
>>
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [Pw_forum] (no subject)

[VineetKumar Pandey]

dear sir, when we do average.x, we get charge per unit surface, I want to
know unit of charge , I mean it's in electronic unit or coulomb. and sir I
multiplied it by area. it's coming half of the charge in comparison with
what it should be.


thank you

Vineet Kumar Pandey
IISER PUNE, INDIA
PINCODE-411008

Phone: +91 8853094275


On Tue, Jul 4, 2017 at 2:49 PM, Thomas Brumme 
wrote:

> Dear Vineet Kumar,
>
> if you average the charge over a surface you'll get the charge per unit
> surface. Integrating this will give you the total charge per unit surface...
>
> I think the output of average.x is just this... Thus, you'll need to
> multiply by the xy-area of your unit cell...
>
> Regards
>
> Thomas
>
> On 07/04/17 11:08, VineetKumar Pandey wrote:
>
> I am trying to calculate charge density(rho)  as a function of z axis.
> what I did by using pp.x and then average.x. but when I am integrating
> rho(z)  with respect to z. I am not getting the total charge, that I have
> in my system. can anybody help me to get out of it?  actually, my system is
> PbI2. and it has 18 e- in a unit cell.
> Vineet Kumar Pandey
> IISER PUNE, INDIA
> PINCODE-411008
>
> Phone: +91 8853094275
>
>
>
> ___
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>
>
> --
> Dr. rer. nat. Thomas Brumme
> Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
> Leipzig University
> Phillipp-Rosenthal-Strasse 31
> 04103 Leipzig
>
> Tel:  +49 (0)341 97 36456
>
> email: thomas.bru...@uni-leipzig.de
>
>
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Re: [Pw_forum] (no subject)

[Thomas Brumme]

Dear Vineet Kumar,

if you average the charge over a surface you'll get the charge per unit 
surface. Integrating this will give you the total charge per unit surface...


I think the output of average.x is just this... Thus, you'll need to 
multiply by the xy-area of your unit cell...


Regards

Thomas


On 07/04/17 11:08, VineetKumar Pandey wrote:
I am trying to calculate charge density(rho)  as a function of z axis. 
what I did by using pp.x and then average.x. but when I am integrating 
rho(z)  with respect to z. I am not getting the total charge, that I 
have in my system. can anybody help me to get out of it?  actually, my 
system is PbI2. and it has 18 e- in a unit cell.

Vineet Kumar Pandey
IISER PUNE, INDIA
PINCODE-411008

Phone: +91 8853094275



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--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: thomas.bru...@uni-leipzig.de

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Re: [Pw_forum] (no subject)

[Giovanni Cantele]

Because the planar average is defined as the planar integral divided by the 
in-plane unit cell area, maybe you are getting the total charge divided by this 
area. Try to multiply your result by this area (maybe in a.u.^2) and see what 
happens

Giovanni


> On 4 Jul 2017, at 11:08, VineetKumar Pandey 
>  wrote:
> 
> I am trying to calculate charge density(rho)  as a function of z axis. what I 
> did by using pp.x and then average.x. but when I am integrating rho(z)  with 
> respect to z. I am not getting the total charge, that I have in my system. 
> can anybody help me to get out of it?  actually, my system is PbI2. and it 
> has 18 e- in a unit cell. 
> Vineet Kumar Pandey
> IISER PUNE, INDIA
> PINCODE-411008
> 
> Phone: +91 8853094275
> 
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-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.fisica.unina.it/~cantele

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Re: [Pw_forum] (no subject)

[Paolo Giannozzi]

You can make a set of fixed-cell calculations. What you cannot do is a
variable-cell calculation. It is not just a problem of PP files: one
has to derive, or to find in the literature, the expression forstress
with meta-GGA, then to implement them in the code. It takes time and
effort.

PG

On Thu, Jun 29, 2017 at 4:38 AM, Hong Tang  wrote:
> Dear Paolo:
>
> Thank you very much for helping. So there is no way I can do the lattice
> constance optimization right now with metaGGA functionals in QE, unless
> somebody can re-design the pp files. Is my understanding correct?
>
> Best regards,
>
> Hong Tang
>
>
>
> __
>
> There isn't much to explain: nobody has ever written down and
> implemented  the formula for stress in the case of meta-GGA. In QE
> meta-GGA is implemented (sort of) only for norm-conserving
> pseudopotential, so there is no need (bot that I know) to store the
> kinetic energy density in the PP file
>
>
>
> Paolo
>
> On Wed, Jun 28, 2017 at 4:34 AM, Hong Tang  wrote:
>> Dear Paolo:
>>
>>
>>
>> Thank you so much for helping.
>>
>> I tried grep -n “stress” Si.rx.out
>>
>> What I got is below:
>>
>> [hongtang at login4 results]$ grep -n "stress" Si.rx.out
>>
>> 1797: entering subroutine stress ...
>>
>> 1799: Message from routine stress:
>>
>> 1800: Meta-GGA and stress not implemented
>>
>> 3128: entering subroutine stress ...
>>
>> 3130: Message from routine stress:
>>
>> 3131: Meta-GGA and stress not implemented
>>
>> 4442: entering subroutine stress ...
>>
>> : Message from routine stress:
>>
>> 4445: Meta-GGA and stress not implemented
>>
>> 5764: entering subroutine stress ...
>>
>> 5766: Message from routine stress:
>>
>> 5767: Meta-GGA and stress not implemented
>>
>> 7555: entering subroutine stress ...
>>
>> 7557: Message from routine stress:
>>
>> 7558: Meta-GGA and stress not implemented
>>
>>
>>
>> It shows MetaGGA and stress not implemented.  Maybe this is the problem
>> there.
>>
>> I want to do structure optimization with metagga functional (TPSS here).
>> In
>> VASP, I know the pseudo potentials (pps) of the elements should have
>> “kinetic energy density”.  In quantum espresso, I don’t know what should
>> be
>> in the pps. The pps I chose for Si is for tpss, as you can see from the
>> input file.
>>
>>
>>
>> Please explain to me a bit more clear how to fix the problem. I appreciate
>> your helps very much.
>>
>>
>>
>> Hong Tang
>>
>> Temple University
>>
>> Philadelphia, PA 19122 US
>
>
> On Wed, Jun 28, 2017 at 10:37 PM, Hong Tang  wrote:
>>
>> Dear Paolo:
>>
>> Thank you very much for helping. So there is no way I can do the lattice
>> constance optimization right now with metaGGA functionals in QE, unless
>> somebody can re-design the pp files. Is my understanding correct?
>>
>> Best regards,
>>
>> Hong Tang
>>
>>
>>
>> __
>>
>> There isn't much to explain: nobody has ever written down and
>> implemented  the formula for stress in the case of meta-GGA. In QE
>> meta-GGA is implemented (sort of) only for norm-conserving
>> pseudopotential, so there is no need (bot that I know) to store the
>> kinetic energy density in the PP file
>>
>>
>>
>> Paolo
>>
>> On Wed, Jun 28, 2017 at 4:34 AM, Hong Tang 
>> wrote:
>> > Dear Paolo:
>> >
>> >
>> >
>> > Thank you so much for helping.
>> >
>> > I tried grep -n “stress” Si.rx.out
>> >
>> > What I got is below:
>> >
>> > [hongtang at login4 results]$ grep -n "stress" Si.rx.out
>> >
>> > 1797: entering subroutine stress ...
>> >
>> > 1799: Message from routine stress:
>> >
>> > 1800: Meta-GGA and stress not implemented
>> >
>> > 3128: entering subroutine stress ...
>> >
>> > 3130: Message from routine stress:
>> >
>> > 3131: Meta-GGA and stress not implemented
>> >
>> > 4442: entering subroutine stress ...
>> >
>> > : Message from routine stress:
>> >
>> > 4445: Meta-GGA and stress not implemented
>> >
>> > 5764: entering subroutine stress ...
>> >
>> > 5766: Message from routine stress:
>> >
>> > 5767: Meta-GGA and stress not implemented
>> >
>> > 7555: entering subroutine stress ...
>> >
>> > 7557: Message from routine stress:
>> >
>> > 7558: Meta-GGA and stress not implemented
>> >
>> >
>> >
>> > It shows MetaGGA and stress not implemented.  Maybe this is the problem
>> > there.
>> >
>> > I want to do structure optimization with metagga functional (TPSS here).
>> > In
>> > VASP, I know the pseudo potentials (pps) of the elements should have
>> > “kinetic energy density”.  In quantum espresso, I don’t know what should
>> > be
>> > in the pps. The pps I chose for Si is for tpss, as you can see from the
>> > input file.
>> >
>> >
>> >
>> > Please explain to me a bit more clear how to fix the problem. I
>> > appreciate
>> > your helps very much.
>> >
>> >
>> >
>> > Hong Tang
>> >
>> > Temple 

Re: [Pw_forum] (no subject)

[Hong Tang]

Dear Paolo:

Thank you very much for helping. So there is no way I can do the lattice
constance optimization right now with metaGGA functionals in QE, unless
somebody can re-design the pp files. Is my understanding correct?

Best regards,

Hong Tang



__

There isn't much to explain: nobody has ever written down and
implemented  the formula for stress in the case of meta-GGA. In QE
meta-GGA is implemented (sort of) only for norm-conserving
pseudopotential, so there is no need (bot that I know) to store the
kinetic energy density in the PP file



Paolo

On Wed, Jun 28, 2017 at 4:34 AM, Hong Tang http://pwscf.org/mailman/listinfo/pw_forum>> wrote:
>* Dear Paolo:
** Thank you so much for helping.
*>>* I tried grep -n “stress” Si.rx.out
*>>* What I got is below:
*>>* [hongtang at login4 
results]$ grep -n "stress" Si.rx.out
*>>* 1797: entering subroutine stress ...
*>>* 1799: Message from routine stress:
*>>* 1800: Meta-GGA and stress not implemented
*>>* 3128: entering subroutine stress ...
*>>* 3130: Message from routine stress:
*>>* 3131: Meta-GGA and stress not implemented
*>>* 4442: entering subroutine stress ...
*>>* : Message from routine stress:
*>>* 4445: Meta-GGA and stress not implemented
*>>* 5764: entering subroutine stress ...
*>>* 5766: Message from routine stress:
*>>* 5767: Meta-GGA and stress not implemented
*>>* 7555: entering subroutine stress ...
*>>* 7557: Message from routine stress:
*>>* 7558: Meta-GGA and stress not implemented
** It shows MetaGGA and stress not implemented.  Maybe this is the problem
*>* there.
*>>* I want to do structure optimization with metagga functional (TPSS
here).  In
*>* VASP, I know the pseudo potentials (pps) of the elements should have
*>* “kinetic energy density”.  In quantum espresso, I don’t know what should be
*>* in the pps. The pps I chose for Si is for tpss, as you can see from the
*>* input file.
** Please explain to me a bit more clear how to fix the problem. I
appreciate
*>* your helps very much.
** Hong Tang
*>>* Temple University
*>>* Philadelphia, PA 19122 US*


On Wed, Jun 28, 2017 at 10:37 PM, Hong Tang  wrote:

> Dear Paolo:
>
> Thank you very much for helping. So there is no way I can do the lattice
> constance optimization right now with metaGGA functionals in QE, unless
> somebody can re-design the pp files. Is my understanding correct?
>
> Best regards,
>
> Hong Tang
>
>
>
> __
>
> There isn't much to explain: nobody has ever written down and
> implemented  the formula for stress in the case of meta-GGA. In QE
> meta-GGA is implemented (sort of) only for norm-conserving
> pseudopotential, so there is no need (bot that I know) to store the
> kinetic energy density in the PP file
>
>
>
> Paolo
>
> On Wed, Jun 28, 2017 at 4:34 AM, Hong Tang  > wrote:
> >* Dear Paolo:
> ** Thank you so much for helping.
> *>>* I tried grep -n “stress” Si.rx.out
> *>>* What I got is below:
> *>>* [hongtang at login4  
> results]$ grep -n "stress" Si.rx.out
> *>>* 1797: entering subroutine stress ...
> *>>* 1799: Message from routine stress:
> *>>* 1800: Meta-GGA and stress not implemented
> *>>* 3128: entering subroutine stress ...
> *>>* 3130: Message from routine stress:
> *>>* 3131: Meta-GGA and stress not implemented
> *>>* 4442: entering subroutine stress ...
> *>>* : Message from routine stress:
> *>>* 4445: Meta-GGA and stress not implemented
> *>>* 5764: entering subroutine stress ...
> *>>* 5766: Message from routine stress:
> *>>* 5767: Meta-GGA and stress not implemented
> *>>* 7555: entering subroutine stress ...
> *>>* 7557: Message from routine stress:
> *>>* 7558: Meta-GGA and stress not implemented
> ** It shows MetaGGA and stress not implemented.  Maybe this is the problem
> *>* there.
> *>>* I want to do structure optimization with metagga functional (TPSS here). 
>  In
> *>* VASP, I know the pseudo potentials (pps) of the elements should have
> *>* “kinetic energy density”.  In quantum espresso, I don’t know what should 
> be
> *>* in the pps. The pps I chose for Si is for tpss, as you can see from the
> *>* input file.
> ** Please explain to me a bit more clear how to fix the problem. I 
> appreciate
> *>* your helps very much.
> ** Hong Tang
> *>>* Temple University
> *>>* Philadelphia, PA 19122 US*
>
>
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Re: [Pw_forum] (no subject)

[stefano de gironcoli]

what do you want to chose as reference energy ?
Na atom or Na bulk ?
if Na atom, pay attention to the spin state

stefano

On 14/06/2017 17:50, nipesh dulal wrote:
> Hello Everyone,
>
> For the calculation of adsorption energy of sodium atom in graphene, i am 
> using the ground state energy of sodium -95.88087129Ry. Is it correct one? 
> And i have calculated this value removing all cabon atoms in Na adsorbed 
> graphene iput file.
>
> With regards
> NIpesh Dulal
> Kathmandu, Nepal
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Re: [Pw_forum] (no subject)

[Nasim Ha]

Thanks

در تاریخ 22 مهٔ 2017 19:58، "shivam kansara"  نوشت:

Dear Nasim Ha

Pl refer

http://qe-forge.org/pipermail/pw_forum/2012-July/099147.html

On Mon, May 22, 2017 at 7:47 PM, Nasim Ha  wrote:

> Dear all,
> I want to calculate charge density of lowest  unoccupied (LUMO). At
> first, I run pw.x and then run pp.x,but when I want to see plot of
> charge density  in xcrycden, it was got an error that it is out of
> range. I use plot_num=10 in inputfile for pp.x. please help me.
> lowest unoccupied level (ev):-0.9714
> highest occupied:-3.6955
> I set emin = -3.5561and emax=-0.9514
> Thanks
>
> --
> N.H.Jazi
> PhD student of Physics.
> Physics Department,Central Tehran Branch,Islamic Azad
> University,Tehran,88074907,Iran.
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>



-- 
*With Regards*

*Mr. Shivam Kansara*

*E-mail: d15ph...@ashd.svnit.ac.in *

*Ph.D.(Research Scholar), Department Of Applied Physics*
*National Institute Of Technology, Surat, Gujarat.*

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Re: [Pw_forum] (no subject)

[Tone Kokalj]

Dear Jazi

Sending the question to the forum without appropriate title is really a
great recipe of how NOT to get a reply (you were very lucky that my
student observed your message).

There are two different issues, i.e., an orbital eigenvalue (energy)
and its associated charge density |\psi(r)|^2. When you want to
plot |\psi(r)|^2 with xcrysden you need to input the charge density
isovalue -- this value has nothing to do with the orbital's energy.

To start with, input 0.01 for the isosurface and then adjust the value
as you find fit (i.e. larger or smaller values); alternatively you can
also investigate the 2D contour plots.

Best regards, Tone
-- 
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax: +386-1-251-9385)

On Mon, 2017-05-22 at 18:47 +0430, Nasim Ha wrote:
> Dear all,
> I want to calculate charge density of lowest  unoccupied (LUMO). At
> first, I run pw.x and then run pp.x,but when I want to see plot of
> charge density  in xcrycden, it was got an error that it is out of
> range. I use plot_num=10 in inputfile for pp.x. please help me.
> lowest unoccupied level (ev):-0.9714
> highest occupied:-3.6955
> I set emin = -3.5561and emax=-0.9514
> Thanks
> 
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Re: [Pw_forum] (no subject)

[shivam kansara]

Dear Nasim Ha

Pl refer

http://qe-forge.org/pipermail/pw_forum/2012-July/099147.html

On Mon, May 22, 2017 at 7:47 PM, Nasim Ha  wrote:

> Dear all,
> I want to calculate charge density of lowest  unoccupied (LUMO). At
> first, I run pw.x and then run pp.x,but when I want to see plot of
> charge density  in xcrycden, it was got an error that it is out of
> range. I use plot_num=10 in inputfile for pp.x. please help me.
> lowest unoccupied level (ev):-0.9714
> highest occupied:-3.6955
> I set emin = -3.5561and emax=-0.9514
> Thanks
>
> --
> N.H.Jazi
> PhD student of Physics.
> Physics Department,Central Tehran Branch,Islamic Azad
> University,Tehran,88074907,Iran.
> ___
> Pw_forum mailing list
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>



-- 
*With Regards*

*Mr. Shivam Kansara*

*E-mail: d15ph...@ashd.svnit.ac.in *

*Ph.D.(Research Scholar), Department Of Applied Physics*
*National Institute Of Technology, Surat, Gujarat.*
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Re: [Pw_forum] (no subject)

[Lorenzo Paulatto]

On mardi 4 avril 2017 12:06:13 CEST VineetKumar Pandey wrote:
> vineetkumar.pan...@students.iiserpune.ac.in> wrote:
> > dear users , I am using third order software to generate 3rd order force
> > constant . where I am getting an error "ValueError: operands could not be
> > broadcast together with shapes (3,27) (3,189) (3,27) " . can anyone help

Dear Vineet,
the thirorder.py is a topic a bit outside of the domain of this forum, it has 
its own page on bitbucket  which I 
guess has some kind of issue tracker, although I cannot find it.

That said, the cause of the error is that thirdorder does not read correctly 
the output files produced with the verbosity="high" flag. I'm attaching a fixed 
version which works in this case.

A couple more notes:

1. be absolutely sure that you feed the output files in the correct order 
(which is NOT necessarily the one returned by ls), or the results will be 
wrong. I recommend making a list of the output files in a text file, check that 
the order is correct, and the do something like
cat LIST.txt | thirdorder_espresso.py reap 

2. I have developed, a code for computing the third derivative using 
perturbation theory on top of phonon, it is much more efficient than finite 
differences although it is limited to norm-conserving pseudo-potential. 
It also includes a set of codes for doing phonon lifetimes and thermal 
transport calculations, it can also import the file of force constants produced 
by thirdorder.py
You can check it here: , or simply do a 
make d3q
From QE 6.1 (there are quite a few bugs in the version for QE 6.0 and 
previous, so I strongly recommend you get the very last one)

HTH









-- 
Dr. Lorenzo Paulatto 
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 442 79822 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05#!/usr/bin/env python
# -*- coding: utf-8 -*-
#  thirdorder, help compute anharmonic IFCs from minimal sets of displacements
#  Copyright (C) 2012-2014 Wu Li 
#  Copyright (C) 2012-2014 Jesús Carrete Montaña 
#  Copyright (C) 2012-2014 Natalio Mingo Bisquert 
#  Copyright (C) 2014  Antti J. Karttunen 
#
#  This program is free software: you can redistribute it and/or modify
#  it under the terms of the GNU General Public License as published by
#  the Free Software Foundation, either version 3 of the License, or
#  (at your option) any later version.
#
#  This program is distributed in the hope that it will be useful,
#  but WITHOUT ANY WARRANTY; without even the implied warranty of
#  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
#  GNU General Public License for more details.
#
#  You should have received a copy of the GNU General Public License
#  along with this program.  If not, see .

import re
import ast

import thirdorder_core
from thirdorder_common import *

# Conversion factors (source: CODATA 2010)
BOHR_RADIUS=5.2917721092e-2 # nm
RYDBERG=13.60569253 # eV


def qe_cell(ibrav,celldm):
"""
Return a set of lattice vectors according to Quantum Espresso's
convention. ibrav=0 is not supported by this function.
"""
nruter=np.zeros((3,3))
if ibrav==1:
nruter=np.eye(3)
elif ibrav==2:
nruter[0,0]=-0.5
nruter[0,1]= 0.0
nruter[0,2]= 0.5
nruter[1,0]= 0.0
nruter[1,1]= 0.5
nruter[1,2]= 0.5
nruter[2,0]=-0.5
nruter[2,1]= 0.5
nruter[2,2]= 0.0
elif ibrav==3:
nruter[0,0]= 0.5
nruter[0,1]= 0.5
nruter[0,2]= 0.5
nruter[1,0]=-0.5
nruter[1,1]= 0.5
nruter[1,2]= 0.5
nruter[2,0]=-0.5
nruter[2,1]=-0.5
nruter[2,2]= 0.5
elif ibrav==4:
nruter[0,0]= 1.0
nruter[0,1]= 0.0
nruter[0,2]= 0.0
nruter[1,0]=-0.5
nruter[1,1]= np.sqrt(3.)/2.
nruter[1,2]= 0.
nruter[2,0]= 0.
nruter[2,1]= 0.
nruter[2,2]= celldm[3]
elif ibrav==5:
nruter[0,0]= np.sqrt((1-celldm[4])/2.)
nruter[0,1]=-np.sqrt((1-celldm[4])/6.)
nruter[0,2]= np.sqrt((1+2*celldm[4])/3.)
nruter[1,0]= 0.
nruter[1,1]= 2.*np.sqrt((1-celldm[4])/6.)
nruter[1,2]= np.sqrt((1+2*celldm[4])/3.)
nruter[2,0]=-np.sqrt((1-celldm[4])/2.)
nruter[2,1]=-np.sqrt((1-celldm[4])/6.)
nruter[2,2]= np.sqrt((1+2*celldm[4])/3.)
elif ibrav==6:
nruter[0,0]= 1.0
nruter[0,1]= 0.0
nruter[0,2]= 0.0
nruter[1,0]= 0.0
nruter[1,1]= 1.0
nruter[1,2]= 0.
nruter[2,0]= 0.
nruter[2,1]= 0.
nruter[2,2]= celldm[3]
elif ibrav==7:
nruter[0,0]= 0.5
nruter[0,1]=-0.5
nruter[0,2]= celldm[3]
nruter[1,0]= 0.5
  

Re: [Pw_forum] (no subject)

[VineetKumar Pandey]

sorry i forgot to give my files . they are here

On Tue, Apr 4, 2017 at 3:29 PM, VineetKumar Pandey <
vineetkumar.pan...@students.iiserpune.ac.in> wrote:

> dear users , I am using third order software to generate 3rd order force
> constant . where I am getting an error "ValueError: operands could not be
> broadcast together with shapes (3,27) (3,189) (3,27) " . can anyone help me
> to get out of it . my system is CdI2 . and my supercell is 3X3X1 . and i am
> considering three nearest neighbour interaction. here I am giving my files.
> also I am not getting why it is generating only 156 supercells ? Reply me .
> thanks in advance
>
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ml-cdi2-scf.in
Description: Binary data


cdi2-supercell3X3.in
Description: Binary data
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Re: [Pw_forum] (no subject)

[Axel Kohlmeyer]

On Thu, Oct 6, 2016 at 2:08 PM, stefano de gironcoli  wrote:
> don't really know anymore... Quantum ESPRESSO 6.0 has been just released.

MS-MPI only supports MS Visual C++, which has no fortran support.

axel

> stefano
>
>
> On 06/10/2016 20:01, Kanak Datta wrote:
>
> Dear researchers
>
> Can Quantum Espresso 3.0 can be run with mpi distribution provided by
> microsoft i.e. MSMPI? In that case, will the command be the same?
>
> Best
> Kanak
>
> --
> Kanak Datta
> Lecturer
> Department of Electrical and Electronic Engineering
> Bangladesh University of Engineering and Technology
> Dhaka-1205
> Website: https://sites.google.com/site/kanak0806085/home
>
>
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>
>
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-- 
Dr. Axel Kohlmeyer  akohl...@gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.
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Re: [Pw_forum] (no subject)

[stefano de gironcoli]

don't really know anymore... Quantum ESPRESSO 6.0 has been just released.
stefano

On 06/10/2016 20:01, Kanak Datta wrote:

Dear researchers

Can Quantum Espresso 3.0 can be run with mpi distribution provided by 
microsoft i.e. MSMPI? In that case, will the command be the same?


Best
Kanak

--
Kanak Datta
Lecturer
Department of Electrical and Electronic Engineering
Bangladesh University of Engineering and Technology
Dhaka-1205
Website: https://sites.google.com/site/kanak0806085/home


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Re: [Pw_forum] (no subject)

[Vo, Trinh (398K)]

Dear Lorenzo,

I can download the code now.
Thank you very much,

Trinh

On 7/27/16, 11:04 AM, "pw_forum-boun...@pwscf.org on behalf of Lorenzo
Paulatto"  wrote:

>On Wednesday, 27 July 2016 01:16:34 CEST Vo, Trinh (398K) wrote:
>> Dear Dr. Paulatto,
>> 
>> Thank you very much for the information.
>> 
>> I am interested in using this code and would like to download it.
>>However,
>> it asked for logging in. Does it require to register for an account to
>> download the code?  I could not register because the link  ³Register New
>> Account²  did not work for me.  Only  the link ³Log In²  worked, but I
>>do
>> not have user name or password to log in.
>> 
>
>Hello,
>I'm pretty sure that you do not need to be logged in to download the
>code, 
>i.e. from the "Files" section of the website, here:
> 
>
>The only thing that is private is the developement version on the SVN
>It will stay so for the moment, as it contains yet unpubished work.
>
>kind regards
>-- 
>Dr. Lorenzo Paulatto
>IdR @ IMPMC -- CNRS & Université Paris 6
>+33 (0)1 44 275 084 / skype: paulatz
>http://www.impmc.upmc.fr/~paulatto/
>23-24/4é16 Boîte courrier 115,
>4 place Jussieu 75252 Paris Cédex 05
>
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Re: [Pw_forum] (no subject)

[Lorenzo Paulatto]

On Wednesday, 27 July 2016 01:16:34 CEST Vo, Trinh (398K) wrote:
> Dear Dr. Paulatto,
> 
> Thank you very much for the information.
> 
> I am interested in using this code and would like to download it.  However,
> it asked for logging in. Does it require to register for an account to
> download the code?  I could not register because the link  “Register New
> Account”  did not work for me.  Only  the link “Log In”  worked, but I do
> not have user name or password to log in.
> 

Hello,
I'm pretty sure that you do not need to be logged in to download the code, 
i.e. from the "Files" section of the website, here:
 

The only thing that is private is the developement version on the SVN
It will stay so for the moment, as it contains yet unpubished work.

kind regards
-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/4é16 Boîte courrier 115, 
4 place Jussieu 75252 Paris Cédex 05

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Re: [Pw_forum] (no subject)

[Vo, Trinh (398K)]

Dear Dr. Paulatto,

Thank you very much for the information.

I am interested in using this code and would like to download it.  However, it 
asked for logging in. Does it require to register for an account to download 
the code?  I could not register because the link  “Register New Account”  did 
not work for me.  Only  the link “Log In”  worked, but I do not have user name 
or password to log in.

Thank you,

Trinh  Vo
PhD.
JPL/CalTech

From: > on behalf 
of Lorenzo Paulatto 
>
Reply-To: PWSCF Forum >
Date: Monday, July 25, 2016 at 12:25 PM
To: PWSCF Forum >
Subject: [Pw_forum] (no subject)


Dear Quantum-ESPRESSO users,

I'm very proud to announce the first public release of a new code in the 
Quantum-ESPRESSO family. The D3Q code can compute the third derivative of the 
total energy with respect to three generic phonons. The code is much more 
efficient than any finite differences code, using the 2n+1 theorem on top of 
density functional perturbation theory (DFPT). The current release can treat:

  *   insulators, semiconductors and metals

  *   LDA and GGA functionals

  *   k-points

  *   norm conserving pseudopotentials


The third derivatives aren't of much use by themselves, that's why we bundle 
the D3Q code with the thermal2suite of codes to compute intrinsic phonon-phonon 
interactions and solve the Boltzmann transport equation. This suite of codes 
can compute:

  *   phonon lifetime and linewidth from ph-ph interaction

  *   phonon self-energy from the Bubble (thid order) diagram

  *   final state decomposition of phonon decay process, over energy and 
q-points

  *   phonon spectral function

  *   thermal conductivity in the single mode approximation (SMA) of the 
linearized Boltzmann Transport Equation (BTE)

  *   thermal conductivity with exact solution of the BTE. This solution is 
computed using a variational form, minimized via a preconditioned conjugate 
gradient algorithm: guaranteed to converge, usually in less than 10 iterations

  *   inclusion of isotopic disorder and mass substitution defects

  *   effect of grain size and finite transverse dimension (e.g. nanotubes) 
using the Casimir formalism

  *   simultaneous calculation of many temperatures/smearings

  *   in addition to using our force constants from DFPT, we support importing 
3-body force constants computed via finite differences with the thirdorder.py 
code (experimental!)

  *   parallel computing implemented with MPI (with great scalability up to 
thousand of CPUs) and OpenMP (optimal for memory reduction)

You can download the code (to be compiled together with QE 5.4.0) including 
extensive examples, tutorials and manuals from the project website on the 
qe-forge: http://www.qe-forge.org/gf/project/d3q/

We have also set up a specific mailing list for users help requests, available 
at: http://www.qe-forge.org/mailman/listinfo/d3q-users

The main code authors for the D3Q and thermal2 codes are Lorenzo Paulatto, 
Michele Lazzeri, Giorgia Fugallo, Andrea Cepellotti, Tobias Wassmann, Francesco 
Mauri. Contributions, in the form of code, testing or insight, have also come 
from Nicola Marzari, Ion Errea, Raffaello Bianco, Maksim Markov, Nathalie Vast, 
Davide Campi, Guilherme Ribeiro. The original d3.x code, on which the current 
one is based, was also written by Stefano de Gironcoli.

--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   
http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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Re: [Pw_forum] (no subject)

[Lorenzo Paulatto]

On Monday, July 18, 2016 3:15:48 PM CEST hamed asadi wrote:
> /home/hamed/Desktop/project28/out/pwscf.save/K1

If you issue in a terminal the command
mkdir -p /home/hamed/Desktop/project28/out/pwscf.save/K1
what happens?

kind regards
-- 
Dr. Lorenzo Paulatto 
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05

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Re: [Pw_forum] (no subject)

[Paolo Giannozzi]

Intel compiler v.13 should work for the latest version of QE as well. It's
not that the latest version of QE needs the latest version of the compiler.
Your problem might also be related to MPI. Try first of all to run on one
processor, with EXACTLY the same job that crashes on 128 processors. Does
the code pass the checks for the consistency of cutoff  (it will stop
anyway because the job is too large to fit into a single CPU)?

Paolo

On Mon, May 23, 2016 at 3:06 PM, Jingyang Wang  wrote:

> Dear Lorenzo, Paolo and others,
>
> Thank you all for your very helpful suggestions! I have tried adding .d0
> after the values for ecutwfc and ecutrho, but the same error persists. The
> compilers for QE 5.4.0 on Stampede are ifort and icc 15.0.2. I compiled QE
> 5.1.2 using the same compilers, but the same error occured again. This
> should confirm that it is a bug related to the compiler. I will try QE
> 5.0.3 since it is compiled by ifort and icc 13.0.2 on Stampede.
>
> --
> Jingyang 'Mark' Wang
> School of Applied and Engineering Physics
> Cornell University
>
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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: [Pw_forum] (no subject)

[Giovanni Cantele]

there are online crystallographic resources to get coordinates of k-points 
(take care of units!), for example:
http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list?gnum=18

QE is also able (as far as I remember not for all lattices, but the Bi2Se3 
trigonal lattice is included!) to recognise
directly labels of special points in the BZ, but for this you should carefully 
read the guide Doc/brillouin_zones.pdf

Which points to select are easily found in published papers on the same 
material.

Giovanni


> On 19 Mar 2016, at 12:44, Abdullahi Lawal  wrote:
> 
> Hello quantum espresso user
> Somebody should help me on how to gets kpoints for band structure of Bi2Se3.
> Abdullahi Lawal
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Re: [Pw_forum] (no subject)

[Pascal Boulet]

Hello,

Yes, peak one up in the table at 
https://en.wikipedia.org/wiki/Hexagonal_crystal_system
and go to http://www.cryst.ehu.es
to get symmetry operations.

Pascal

Le 6 janv. 2016 à 07:42, Nasrin zekavat falak  a 
écrit :

> 
> 
> Hi dear
>  pleaz ,Full symmetry of the hexagonal structure to send me.
> Thank you.
> 
> 
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--
Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE
Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 
13013 Marseille
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site : http://allos.up.univ-mrs.fr/pascal - Email : pascal.bou...@univ-amu.fr
Afin de respecter l'environnement, merci de n'imprimer cet email que si 
nécessaire.

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Re: [Pw_forum] (no subject)

[Nasrin zekavat falak]

Hi dear
 pleaz ,Full symmetry of the hexagonal structure to send me.
Thank you.

>
>
>
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Re: [Pw_forum] (no subject)

[Lorenzo Paulatto]

On Thursday, December 17, 2015 09:25:26 AM gyanu khatri wrote:
> what is "error in routine adiaghg(707): problem calculating cholesky"? How
> it can be resolved? It arises after 7 cycles of relax calculation.

Dear Gyanu,
it is difficult to say without further details.

kind regards

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/4é16 Boîte courrier 115, 
4 place Jussieu 75252 Paris Cédex 05

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Re: [Pw_forum] (no subject)

[Giovanni Cantele]

> On 01 Dec 2015, at 09:02, Tariq Sami  wrote:
> 
> Dear all,
>  I have a (very basic) question regarding band structure calculations. 
> One requires Fermi energy for band structure calculations but the are two 
> different Fermi energies in the
> scf and nscf outputs. Can anyone please tell which one should i use and 
> what's the basic difference?
> Thanks in advance
> 
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How much do they differ?

Consider that the calculation of the Fermi level requires an integration over a 
fine grid in the BZ. Usually, what one can do is to make a DOS calculation, 
with a much finer k-point grid than in the scf run, and then to use the 
definition of the Fermi level to compute it, that is, the DOS integral from the 
lowest energy to the Fermi level is equal to the total number of electrons in 
your system. However, the value from the scf run should be accurate!

Giovanni



-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele



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Re: [Pw_forum] (no subject)

[Lorenzo Paulatto]

On Tuesday, December 01, 2015 08:02:12 AM Tariq Sami wrote:
> Dear all, I have a (very basic) question regarding band structure
> calculations. One requires Fermi energy for band structure calculations but
> the are two different Fermi energies in thescf and nscf outputs. Can anyone
> please tell which one should i use and what's the basic difference?Thanks
> in advance

Dear Tariq,
it is the Fermi energy from the scf calculations that makes sense, especially 
if the band calculation was not performed over a regular grid. This is because 
the Fermi energy fixed by the condition of having a certain number of 
electrons, and the condition can only be enforced properly if the k=points 
form a suitable grid for integrating the Brillouin zone.

I think that if you use calculation="bands" instead of calculation="nscf" the 
Fermi energy should not be printed on output at all, but I may be wrong.

kind regards


-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/4é16 Boîte courrier 115, 
4 place Jussieu 75252 Paris Cédex 05

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Re: [Pw_forum] (no subject)

[Shuai]

For some non-cubic structure, even I increase the density of K points, 
the Nscf still gives different fermi energy level.


but if I didn't use occupations  = 'Tetrahedra' for NSCF, it can produce 
the same Fermi energy level.


I suggest you try to change the occupations in nscf input file.

On 12/01/2015 05:02 PM, Tariq Sami wrote:

Dear all,
 I have a (very basic) question regarding band structure 
calculations.
One requires Fermi energy for band structure calculations but the are 
two different Fermi energies in the
scf and nscf outputs. Can anyone please tell which one should i use 
and what's the basic difference?

Thanks in advance



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--
PhD candidate
Graduate School of Life Science and Systems Engineering
Kyushu Institute of Technology, Japan

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Re: [Pw_forum] (no subject)

[Ari P Seitsonen]

PS Sorry, I forgot: Based on your input "outdir='/root/Desktop/out/ceo2'" 
I am afraid that you are running Quantum ESPRESSO with the account 
'root'... This should never be done! One should only use the maintenance 
account for maintenance, not for running codes.


-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
  Ecole Normale Supérieure (ENS), Département de Chimie, Paris
  Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935


On Thu, 6 Aug 2015, Mahya Zare wrote:




On Thu, Aug 6, 2015 at 2:47 PM, Mahya Zare  wrote:

Dear Users 
Kindly help me how to make Ceo2 nano sheet. I used the lattice parameters a=
5.411A, C=15.0A, space group fm3m (225) 
and atomic positions Ce 0 0 0, and O 1/4 1/4 1/4,O 3/4 3/4 3/4 which are not

 looks ok. Please help me for makes pwscf
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Re: [Pw_forum] (no subject)

[Ari P Seitsonen]

Dear Mahya Zare,

 1) Please read the instructions on how to post to this forum, in 
particular the part on affiliation; next, an approriate title; 
furthermore, please do not repost the same email several times a day: 
Patience :)


 2) Please learn how to extract single layers from the bulk structure; 
personally I would say that it should not be the duty of the other people 
to build the system for you, in particular in this case that looks quite 
trivial. Is the system CeO2? I would start by constructing the bulk cell, 
looking at the coordinates of the atoms in a single layer and then 
extracting those. I can also warmly recommend calculating them with pencil 
and paper, later you will understand the structure, the symmetries etc 
much better.


 3) Good Luck! :)

Greetings from Sunny Montrouge,

   apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
  Ecole Normale Supérieure (ENS), Département de Chimie, Paris
  Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935


On Thu, 6 Aug 2015, Mahya Zare wrote:




On Thu, Aug 6, 2015 at 2:47 PM, Mahya Zare  wrote:

Dear Users 
Kindly help me how to make Ceo2 nano sheet. I used the lattice parameters a=
5.411A, C=15.0A, space group fm3m (225) 
and atomic positions Ce 0 0 0, and O 1/4 1/4 1/4,O 3/4 3/4 3/4 which are not

 looks ok. Please help me for makes pwscf



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Re: [Pw_forum] (no subject)

[Mahya Zare]

On Thu, Aug 6, 2015 at 2:47 PM, Mahya Zare  wrote:

> Dear Users
> Kindly help me how to make Ceo2 nano sheet. I used the lattice parameters 
> a=5.411A, C=15.0A, space group fm3m (225)
> and atomic positions Ce 0 0 0, and O 1/4 1/4 1/4,O 3/4 3/4 3/4 which are not 
> looks ok. Please help me for makes pwscf
>
>


relax.in
Description: Binary data
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Re: [Pw_forum] (no subject)

[nazari]

> Hi
>
> I trying to run the following command
>
> mpirun -np 8 pw.x < ./6x6-6+6H+F.scf.in > ./results/6x6-6+6H+F.scf.out
>
> but it fails due to missing file /C.pz-vbc.UPF. The file is downloaded and
> accessible in "pseudo" folder, but still have the same error.
 Some times during the dwnload extesion of file changes or something like
text appended end of the file. Please check it again
>
> Please help
>
> Attached is the "CRASH" and "6x6-6+6H+F.scf.out" files
>
> --
> Mohammed
>
> --
> This message has been scanned for viruses and
> dangerous content by MailScanner, and is
> believed to be clean.
>
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Re: [Pw_forum] (no subject)

[dario rocca]

Hello,
first of all is the variable Q_ESP_DIR properly set up during the run? It
doesn't seem that that is the case
Just give the explict path to the pseudopotential
Best,
Dario Rocca

On Tue, Aug 4, 2015 at 4:56 PM, mohammed shambakey 
wrote:

> Hi
>
> I trying to run the following command
>
> mpirun -np 8 pw.x < ./6x6-6+6H+F.scf.in > ./results/6x6-6+6H+F.scf.out
>
> but it fails due to missing file /C.pz-vbc.UPF. The file is downloaded and
> accessible in "pseudo" folder, but still have the same error.
>
> Please help
>
> Attached is the "CRASH" and "6x6-6+6H+F.scf.out" files
>
> --
> Mohammed
>
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Re: [Pw_forum] (no subject)

[Bahadır salmankurt]

Hi mohammed

please recheck input file whether there is a missing command or not. also
you can attach input file here to understand problem.

bests
Bahadir

2015-08-04 17:56 GMT+03:00 mohammed shambakey :

> Hi
>
> I trying to run the following command
>
> mpirun -np 8 pw.x < ./6x6-6+6H+F.scf.in > ./results/6x6-6+6H+F.scf.out
>
> but it fails due to missing file /C.pz-vbc.UPF. The file is downloaded and
> accessible in "pseudo" folder, but still have the same error.
>
> Please help
>
> Attached is the "CRASH" and "6x6-6+6H+F.scf.out" files
>
> --
> Mohammed
>
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Re: [Pw_forum] (no subject)

[Paolo Giannozzi]

On Wed, Jul 22, 2015 at 9:13 PM, ashkan shekaari  wrote:

> If I import van der Waals correction grimme dftd2 to relaxation of a
> system, get relaxed position, then run a scf calculation without this
> correction and then run a phonon calculation, is it a right calculation?
>
no. More exactly: it is a "right" calculation, performed on a structure
that is not the equilibrium one, so phonons are not correct

Paolo

> Or I have to consider the correction for all calculations?
>
> Kind regards
> Ashkan Shekaari
> Tell: +98 933 459 7122; +98 921 346 7384
>
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [Pw_forum] (no subject)

[ashkan shekaari]

Dear Giannozzi
Is a mos2 bilayer an inhomogeneous system?

Kind regards
Ashkan Shekaari
Tell: +98 933 459 7122; +98 921 346 7384
On Jul 20, 2015 12:47 AM, "Paolo Giannozzi"  wrote:

> A system with a strongly inhomogeneous charge density (e.g. a surface)
>
> Paolo
>
> On Sun, Jul 19, 2015 at 7:57 PM, ashkan shekaari 
> wrote:
>
>> What is the meaning of highly inhomogeneous system?
>>
>> Kind regards
>> Ashkan Shekaari
>> Tell: +98 933 459 7122; +98 921 346 7384
>> On Jul 19, 2015 10:20 PM, "ashkan shekaari"  wrote:
>>
>>> Dear users
>>> Can I use local-TF for mono layer and bilayer mos2?
>>>
>>> Kind regards
>>> Ashkan Shekaari
>>> Tell: +98 933 459 7122; +98 921 346 7384
>>>
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>>
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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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Re: [Pw_forum] (no subject)

[Paolo Giannozzi]

A system with a strongly inhomogeneous charge density (e.g. a surface)

Paolo

On Sun, Jul 19, 2015 at 7:57 PM, ashkan shekaari  wrote:

> What is the meaning of highly inhomogeneous system?
>
> Kind regards
> Ashkan Shekaari
> Tell: +98 933 459 7122; +98 921 346 7384
> On Jul 19, 2015 10:20 PM, "ashkan shekaari"  wrote:
>
>> Dear users
>> Can I use local-TF for mono layer and bilayer mos2?
>>
>> Kind regards
>> Ashkan Shekaari
>> Tell: +98 933 459 7122; +98 921 346 7384
>>
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>
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [Pw_forum] (no subject)

[Lorenzo Paulatto]

On Sunday, July 19, 2015 10:20:10 PM ashkan shekaari wrote:
> Dear users
> Can I use local-TF for mono layer and bilayer mos2?
> 

yes

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
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Re: [Pw_forum] (no subject)

[ashkan shekaari]

What is the meaning of highly inhomogeneous system?

Kind regards
Ashkan Shekaari
Tell: +98 933 459 7122; +98 921 346 7384
On Jul 19, 2015 10:20 PM, "ashkan shekaari"  wrote:

> Dear users
> Can I use local-TF for mono layer and bilayer mos2?
>
> Kind regards
> Ashkan Shekaari
> Tell: +98 933 459 7122; +98 921 346 7384
>
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Re: [Pw_forum] (no subject)

[Giuseppe Mattioli]

Dear unknown User

Please sign always the posts to this forum with name and scientific affiliation.

> I need help on pseudopotential

What kind of help?

Regards

Giuseppe


On Wednesday, July 15, 2015 07:25:00 AM tomy tunde wrote:
> I need help on pseudopotential for MgB2 attach with input file


- Article premier - Les hommes naissent et demeurent
libres et ègaux en droits. Les distinctions sociales
ne peuvent être fondèes que sur l'utilitè commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la libertè,
la propriètè, la sùretè et la rèsistance à l'oppression.


   Giuseppe Mattioli
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10
   I 00015 - Monterotondo Stazione (RM), Italy
   Tel + 39 06 90672836 - Fax +39 06 90672316
   E-mail: 
   http://www.ism.cnr.it/english/staff/mattiolig
   ResearcherID: F-6308-2012

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Re: [Pw_forum] (no subject)

[Bramha Pandey]

Dear Suryakant,
Firstly, you should dig out some information and tutorials before going for
serious calculation.
All tutorials and information are given at official Q-E site.
As Prof. Paolo has given you hints, but information providing by you is not
much clear.
BUT i think it will be installed. and follow the following steps:
1) See whether executables files are generated in the bin directory in
espresso-5.2.0/ folder.
2) change the environment_variable file and try to run some examples
available in PW/examples( recommended for you ).

See and check...Once again, More reading (regarding issue) and exploring
(searching contents on Q-E forum or other resources), people become more
goal oriented and problem solver by self.


-- 
Regards
Dr. Bramha P Pandey
Asstt. Prof. ECE Deptt.
GLA University, Mathura (U.P)
India-281406.

On Thu, Jul 9, 2015 at 5:31 PM, Surykant Mishra 
wrote:

> while doing make all in espresso folder i am getting
>
>
> make[6]: Leaving directory `/home/stm/espresso-5.2.0/PW/tools'
> make[5]: Leaving directory `/home/stm/espresso-5.2.0/PW'
> make[4]: Leaving directory `/home/stm/espresso-5.2.0'
> make[3]: Leaving directory `/home/stm/espresso-5.2.0/XSpectra/src'
> make[2]: Leaving directory `/home/stm/espresso-5.2.0/XSpectra'
> touch make-xspectra
> make[1]: Leaving directory `/home/stm/espresso-5.2.0/install'
> stm@stm:~/espresso-5.2.0$
>
> then what i have to do
> i am a fresh learner so guide me if you can
> Thanks in advance
>
> Thanks & regards
> Suryakant Mishra
> Indian Institute of Technology Indore
>
> On Thu, Jul 9, 2015 at 5:26 PM, Paolo Giannozzi 
> wrote:
>
>> If you keep asking the same question without explaining what doesn't
>> work: no, nobody can help you
>>
>> On Thu, Jul 9, 2015 at 1:54 PM, Surykant Mishra > > wrote:
>>
>>> Can anybody help me for installation of 'Quantum Espresso 5.2'
>>>
>>>
>>>
>>>
>>>
>>> Thanks & regards
>>> Suryakant Mishra
>>> Indian Institute of Technology Indore
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
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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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>
>
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Re: [Pw_forum] (no subject)

[Surykant Mishra]

while doing make all in espresso folder i am getting


make[6]: Leaving directory `/home/stm/espresso-5.2.0/PW/tools'
make[5]: Leaving directory `/home/stm/espresso-5.2.0/PW'
make[4]: Leaving directory `/home/stm/espresso-5.2.0'
make[3]: Leaving directory `/home/stm/espresso-5.2.0/XSpectra/src'
make[2]: Leaving directory `/home/stm/espresso-5.2.0/XSpectra'
touch make-xspectra
make[1]: Leaving directory `/home/stm/espresso-5.2.0/install'
stm@stm:~/espresso-5.2.0$

then what i have to do
i am a fresh learner so guide me if you can
Thanks in advance

Thanks & regards
Suryakant Mishra
Indian Institute of Technology Indore

On Thu, Jul 9, 2015 at 5:26 PM, Paolo Giannozzi 
wrote:

> If you keep asking the same question without explaining what doesn't work:
> no, nobody can help you
>
> On Thu, Jul 9, 2015 at 1:54 PM, Surykant Mishra 
> wrote:
>
>> Can anybody help me for installation of 'Quantum Espresso 5.2'
>>
>>
>>
>>
>>
>> Thanks & regards
>> Suryakant Mishra
>> Indian Institute of Technology Indore
>>
>> ___
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>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> 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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Re: [Pw_forum] (no subject)

[Paolo Giannozzi]

If you keep asking the same question without explaining what doesn't work:
no, nobody can help you

On Thu, Jul 9, 2015 at 1:54 PM, Surykant Mishra 
wrote:

> Can anybody help me for installation of 'Quantum Espresso 5.2'
>
>
>
>
>
> Thanks & regards
> Suryakant Mishra
> Indian Institute of Technology Indore
>
> ___
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> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
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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Re: [Pw_forum] (no subject)

[Paolo Giannozzi]

QE with meta-GGA functionals is very unstable, due to numerical problems of
uncler origin (or maybe the origin is clear, it is the solution that is not)

Paolo

On Tue, Jul 7, 2015 at 6:22 PM, Khalid Ibne Masood Khalid  wrote:

> Dear Researchers,
> I was trying to calculate the band gap of a 2D material using 'TB09'
> metaGGA. I have successfully installed libxc and linked it with quantum
> espresso, but upon running the pw.x file, it shows:
>
>  Error in routine cdiaghg (189):
>  S matrix not positive definite
>
> I have seen that it was already reported in the link:
> http://qe-forge.org/pipermail/pw_forum/2012-September/099746.html, and it
> was suggested to use less number of processors, so I have used only 1
> processor, but still the problem persists.
>
> I am using C.pz-vbc.UPF pseudo-potential and the quantum espresso version
> is 5.2.0 installed with intel mkl library.
>
> Thank you.
>
> Khalid Ibne Masood
> M.Sc student
> BUET
>
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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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Re: [Pw_forum] (no subject)

[Sanjeev Gupta]

hello, monolayer is 2D structure hence it need 4*4*1.



On Wed, Jul 1, 2015 at 3:56 PM, ashkan shekaari  wrote:

> Dear users
> Does the 4*4*4 q mesh result in values different from 4*4*1 for a
> monolayer?
> Which is true or more exact?
>
> Kind regards
> Ashkan Shekaari
> Tell: +98 933 459 7122; +98 921 346 7384
>
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-- 
With Best Regards,


Dr. Sanjeev Kumar Gupta
Fulbright Post-Doctoral Scholar
Dept. of Physics
Michigan Technological University
1400 Townsend Drive, Houghton
MI 49931, USA

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Re: [Pw_forum] (no subject)

[saswata halder]

Dear All,

I am a beginner in quantum espresso. I am trying to perform phonon
calculation for SrTiO3. I am able to perform the calculations but I am
not able to reproduce the results for SrTiO3 which are already
published in PHYSICAL REVIEW B 83, 134108 (2011).

http://journals.aps.org/prb/pdf/10.1103/PhysRevB.83.134108

The input file for relax is given below.

 
calculation='relax',
restart_mode='restart',
prefix='ST'
pseudo_dir = '/home/quantum/quantum/potentials/',
outdir='./'
tstress=.true.
tprnfor=.true.
wf_collect=.true.
nstep=1000
etot_conv_thr=1.0D-8
forc_conv_thr=1.0D-6
disk_io='high'
 /
 
ibrav = 1, celldm(1) =7.38, nat = 5, ntyp= 3,
ecutwfc = 40.0, ecutrho=600, occupations='fixed',
smearing='gaussian', degauss=0.01
 /
 
diagonalization='cg',
mixing_mode='plain',
mixing_beta = 0.7D0
conv_thr =  1.0D-9
electron_maxstep=1000
 /

/
ATOMIC_SPECIES
 Sr  87.620  Sr.pbe-mt_fhi.UPF
 Ti  47.867  Ti.pbe-mt_fhi.UPF
 O   15.999  O.pbe-mt_fhi.UPF
ATOMIC_POSITIONS crystal
 Sr 0.00 0.00 0.00 0 0 0
 Ti 0.50 0.50 0.50 0 0 0
 O  0.50 0.50 0.00 0 0 0
 O  0.00 0.50 0.50 0 0 0
 O  0.50 0.00 0.50 0 0 0
K_POINTS automatic
  6 6 6   0 0 0

The input file for phonon is given below:

phonons of ST at Gamma
 
  tr2_ph=1.0d-14,
  prefix='ST',
  epsil=.true.,
  amass(1)=87.620,
  amass(2)=47.867,
  amass(3)=15.999,
  outdir='./'
  fildyn='ST.dynG',
 /
0.0 0.0 0.0
The frequencies obtained are given below:

 omega(  1 -  3) = 35.5  [cm-1]   -->  T_1u G_15  G_4- I
 omega(  4 -  6) =151.8  [cm-1]   --> T_1u G_15  G_4- I
 omega(  7 -  9) =187.0  [cm-1]   --> T_1u G_15  G_4- I
 omega( 10 - 12) =213.6  [cm-1]   --> T_2u G_25  G_5-
 omega( 13 - 15) =600.7  [cm-1]   --> T_1u G_15  G_4- I

I also carried out phonon calculations using the volume cell
relaxation. the input files for both vc-relax and phonon are:

 
calculation='vc-relax',
restart_mode='restart',
prefix='ST'
pseudo_dir = '/home/quantum/quantum/potentials/',
outdir='./'
tstress=.true.
tprnfor=.true.
verbosity='high'
wf_collect=.true.
nstep=1000
etot_conv_thr=1.0D-8
forc_conv_thr=1.0D-6
disk_io='high'
 /
 
ibrav = 1, celldm(1) =7.38, nat = 5, ntyp= 3,
ecutwfc = 40.0, ecutrho=500, occupations='fixed',
smearing='gaussian', degauss=0.01
 /
 
diagonalization='cg',
mixing_mode='plain',
mixing_beta = 0.7D0
conv_thr =  1.0D-9
electron_maxstep=1000
 /

ion_dynamics='bfgs'
/

cell_dynamics='bfgs',
press=2.0,
press_conv_thr=0.5,
/
ATOMIC_SPECIES
 Sr  87.620  Sr.pbe-mt_fhi.UPF
 Ti  47.867  Ti.pbe-mt_fhi.UPF
 O   15.999  O.pbe-mt_fhi.UPF
ATOMIC_POSITIONS crystal
 Sr 0.00 0.00 0.00 0 0 0
 Ti 0.50 0.50 0.50 0 0 0
 O  0.50 0.50 0.00 0 0 0
 O  0.00 0.50 0.50 0 0 0
 O  0.50 0.00 0.50 0 0 0
K_POINTS automatic
  6 6 6   1 1 1

phonons of ST at Gamma by anup
 
  tr2_ph=1.0d-14,
  prefix='ST',
  epsil=.true.,
  amass(1)=87.620,
  amass(2)=47.867,
  amass(3)=15.999,
  outdir='./'
  fildyn='ST.dynG',
 /
0.0 0.0 0.0

the output for phonon frequencies as obtained is given below:


 omega(  1 -  3) =   -628.3  [cm-1]   --> T_2u G_25  G_5-
 omega(  4 -  6) =   -615.5  [cm-1]   --> T_1u G_15  G_4- I
 omega(  7 -  9) =   -375.6  [cm-1]   --> T_1u G_15  G_4- I
 omega( 10 - 12) =190.2  [cm-1]   --> T_1u G_15  G_4- I
 omega( 13 - 15) =811.8  [cm-1]   --> T_1u G_15  G_4- I

I have carried out both the relax and volume cell relaxations and have
obtained two different results in the phonon mode calculations. Both
the results are not matching with reported results for SrTiO3.
Could you please suggest as to which of the methods is applicable to
SrTiO3 system so as to provide me with more accurate results.

Thanking you,

With Regards.

Saswata Halder.





















On Mon, May 11, 2015 at 2:36 PM, saswata halder  wrote:
> Thank you sir,
>
> I'll try and do it as soon as possible
>
> On Mon, May 11, 2015 at 2:31 PM, George Amolo  
> wrote:
>> Hello Saswata,
>>
>> Good day. It will be nice if you attach the input script so that members of
>> the forum can help you.
>>
>> george
>> University of Eldoret, Kenya
>>
>> On Mon, May 11, 2015 at 11:39 AM, saswata halder  wrote:
>>>
>>> Dear Users,
>>>
>>> I am sort of a beginner in quantum espresso and i am working with a
>>> perovskite system. I have tried both scf and relax calculations for
>>> SrTiO3. the forces are shown to be zero. But i am quite unsure about
>>> the value of pressure that is optimum for a relaxed structure.
>>>
>>> I request you to please help me on this matter.
>>> I apologize if my question is ill-framed.
>>>
>>> Thanking you,
>>>
>>> Saswata Halder.
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Re: [Pw_forum] (no subject)

[saswata halder]

Thank you sir,

I'll try and do it as soon as possible

On Mon, May 11, 2015 at 2:31 PM, George Amolo  wrote:
> Hello Saswata,
>
> Good day. It will be nice if you attach the input script so that members of
> the forum can help you.
>
> george
> University of Eldoret, Kenya
>
> On Mon, May 11, 2015 at 11:39 AM, saswata halder  wrote:
>>
>> Dear Users,
>>
>> I am sort of a beginner in quantum espresso and i am working with a
>> perovskite system. I have tried both scf and relax calculations for
>> SrTiO3. the forces are shown to be zero. But i am quite unsure about
>> the value of pressure that is optimum for a relaxed structure.
>>
>> I request you to please help me on this matter.
>> I apologize if my question is ill-framed.
>>
>> Thanking you,
>>
>> Saswata Halder.
>> ___
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>
>
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Re: [Pw_forum] (no subject)

[George Amolo]

Hello Saswata,

Good day. It will be nice if you attach the input script so that members of
the forum can help you.

george
University of Eldoret, Kenya

On Mon, May 11, 2015 at 11:39 AM, saswata halder  wrote:

> Dear Users,
>
> I am sort of a beginner in quantum espresso and i am working with a
> perovskite system. I have tried both scf and relax calculations for
> SrTiO3. the forces are shown to be zero. But i am quite unsure about
> the value of pressure that is optimum for a relaxed structure.
>
> I request you to please help me on this matter.
> I apologize if my question is ill-framed.
>
> Thanking you,
>
> Saswata Halder.
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Re: [Pw_forum] (no subject)

[Ari P Seitsonen]

Dear D Sakthivel,

  Adding to Giuseppe's answer about the cut-off energy, some side notes: 
Your value for 'degauss' is large - did you realise that the units are Ry, 
not eV (I often use 0.05 eV, but 0.05 Ry would be huge), plus your 
convergence criterion for the electronic structure is quite loose (10^-5), 
combined with the low cut-off energy the stress in the first configuration 
had very large components, and thus the change in the lattice constant was 
very large (components from 0.5 to 0.432690878). Is the (practically) 
non-magnetic electronic ground state correct, or maybe due to the large 
broadening of the occupation numbers?


Greetings from Sunny Montrouge,

   apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
  Ecole Normale Supérieure (ENS), Département de Chimie, Paris
  Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935


On Mon, 20 Apr 2015, Giuseppe Mattioli wrote:



Dear D.Sakthivel
Your
ecutwfc = 55
is probably too low for your NC pseudopotentials. Try to reach convergence wrt 
the basis set.
HTH
Giuseppe

On Monday, April 20, 2015 03:38:21 PM sakthivel durai wrote:

Dear Quantum espresso Community,
 I am trying to calculate the VC- relax in my system
Ni2MnGa but some error...
  my input is...

   title = 'Ni2MnGa' ,
 calculation = 'vc-relax' ,
restart_mode = 'from_scratch' ,
  outdir = '/home/master/Desktop/MDS/' ,
  pseudo_dir = '/home/master/Desktop/MDS 2/' ,
  prefix = 'atom' ,
 tstress = .false. ,
 tprnfor = .false. ,
 /
 
   ibrav = 2,
   A = 5.666 ,
 nat = 4,
ntyp = 3,
 ecutwfc = 55 ,
 occupations = 'smearing' ,
 degauss = 0.05 ,
smearing = 'fermi-dirac' ,
   nspin = 2 ,
   starting_magnetization(1) = 0.5,
   starting_magnetization(2) = 0.4,
   starting_magnetization(3) = 0.2,
 /
 
electron_maxstep = 150,
conv_thr = 1.0d-5 ,
 mixing_beta = 0.7 ,
 /
 
ion_dynamics = 'bfgs' ,
 /
 
   cell_dynamics = 'bfgs' ,
 /
ATOMIC_SPECIES
   Ni   58.69300  Ni.pbe-mt_fhi.UPF
   Mn   54.93800  Mn.pbe-mt_fhi.UPF
   Ga   69.72300  Ga.pbe-mt_fhi.UPF
ATOMIC_POSITIONS crystal
   Ni  0.250000.250000.250001  1  1
   Ni  0.750000.750000.750001  1  1
   Mn  0.50.50.51  1  1
   Ga  0.00.00.01  1  1
K_POINTS automatic
  8 8 8   0 0 0


...



 total magnetization   = 0.07 Bohr mag/cell
 absolute magnetization= 0.15 Bohr mag/cell

 iteration # 20 ecut=55.00 Ry beta=0.70
 Davidson diagonalization with overlap
 ethr =  4.02E-08,  avg # of iterations =  5.3

 Magnetic moment per site:
 atom:1charge:8.6990magn:   -0.0020constr:0.
 atom:2charge:8.6990magn:   -0.0020constr:0.
 atom:3charge:5.3367magn:0.0101constr:0.
 atom:4charge:1.3950magn:   -0.constr:0.

 total cpu time spent up to now is  208.9 secs

 End of self-consistent calculation

 -- SPIN UP 


  k = 0. 0. 0. (  2085 PWs)   bands (ev):

 2.5755   9.8135   9.8135   9.8135  10.0780  10.0780  11.4746  11.4746
11.4746  12.5730  12.5730  12.8276  12.8276  12.8276  14.1243  14.1243
18.7623  18.7623  18.7623



...



 6.2481   8.3987   8.3987   9.5804  10.6357  10.8539  10.8539  11.1442
11.3001  11.3001  11.7780  11.8571  13.0055  13.0055  13.8067  13.8067
14.0206  14.2072  14.2265

 -- SPIN DOWN --


  k = 0. 0. 0. (  2085 PWs)   bands (ev):

 2.5742   9.8105   9.8105   9.8105  10.0718  10.0718  11.4871  11.4871
11.4871  12.5686  12.5686  12.8383  12.8383  12.8383  14.1056  14.1056
18.7605  18.7605  18.7605



...



  k =-0.5000-1. 0. (  2148 PWs)   bands (ev):

 6.2458   8.3985   8.3985   9.5795  10.6301  10.8529  10.8529  11.1507
11.2983  11.2983  11.7750  11.8532  13.0031  13.0031  13.8315  13.8315
14.0032  14.2059  14.2341

 the Fermi energy is13.9712 ev

!total energy  =-171.60258466 Ry
 Harris-Foulkes estimate   =-171.60258537 Ry
 estimated scf accuracy<   0.0222 Ry

 The total energy is the sum of the following terms:

 one-electron contribution = -13.16491140 Ry
 hartree contribution  =  39.95596738 Ry
 xc contribution   = -32.88188265 Ry
 ewald 

Re: [Pw_forum] (no subject)

[Giuseppe Mattioli]

Dear D.Sakthivel
Your 
ecutwfc = 55
is probably too low for your NC pseudopotentials. Try to reach convergence wrt 
the basis set.
HTH
Giuseppe

On Monday, April 20, 2015 03:38:21 PM sakthivel durai wrote:
> Dear Quantum espresso Community,
>  I am trying to calculate the VC- relax in my system
> Ni2MnGa but some error...
>   my input is...
> 
>title = 'Ni2MnGa' ,
>  calculation = 'vc-relax' ,
> restart_mode = 'from_scratch' ,
>   outdir = '/home/master/Desktop/MDS/' ,
>   pseudo_dir = '/home/master/Desktop/MDS 2/' ,
>   prefix = 'atom' ,
>  tstress = .false. ,
>  tprnfor = .false. ,
>  /
>  
>ibrav = 2,
>A = 5.666 ,
>  nat = 4,
> ntyp = 3,
>  ecutwfc = 55 ,
>  occupations = 'smearing' ,
>  degauss = 0.05 ,
> smearing = 'fermi-dirac' ,
>nspin = 2 ,
>starting_magnetization(1) = 0.5,
>starting_magnetization(2) = 0.4,
>starting_magnetization(3) = 0.2,
>  /
>  
> electron_maxstep = 150,
> conv_thr = 1.0d-5 ,
>  mixing_beta = 0.7 ,
>  /
>  
> ion_dynamics = 'bfgs' ,
>  /
>  
>cell_dynamics = 'bfgs' ,
>  /
> ATOMIC_SPECIES
>Ni   58.69300  Ni.pbe-mt_fhi.UPF
>Mn   54.93800  Mn.pbe-mt_fhi.UPF
>Ga   69.72300  Ga.pbe-mt_fhi.UPF
> ATOMIC_POSITIONS crystal
>Ni  0.250000.250000.250001  1  1
>Ni  0.750000.750000.750001  1  1
>Mn  0.50.50.51  1  1
>Ga  0.00.00.01  1  1
> K_POINTS automatic
>   8 8 8   0 0 0
> my output is..
> Program PWSCF v.5.1.2 starts on 18Apr2015 at 16:54:47
> 
>  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 version
>  Waiting for input...
>  Reading input from standard input
> 
>  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
>file Ni.pbe-mt_fhi.UPF: wavefunction(s)  2p 4f renormalized
>file Mn.pbe-mt_fhi.UPF: wavefunction(s)  4f renormalized
>file Ga.pbe-mt_fhi.UPF: wavefunction(s)  4d 4f renormalized
> 
>  G-vector sticks info
>  
>  sticks:   dense  smooth PW G-vecs:dense   smooth  PW
>  Sum 859 85925316865168652741
> 
>  Generating pointlists ...
>  new r_m :   0.1786 (alat units)  1.9125 (a.u.) for type1
>  new r_m :   0.1786 (alat units)  1.9125 (a.u.) for type2
>  new r_m :   0.1786 (alat units)  1.9125 (a.u.) for type3
> 
>  Title:
> 
> Ni2MnGa
> 
> 
>  bravais-lattice index =2
>  lattice parameter (alat)  =  10.7072  a.u.
>  unit-cell volume  = 306.8784 (a.u.)^3
>  number of atoms/cell  =4
>  number of atomic types=3
>  number of electrons   =30.00
>  number of Kohn-Sham states=   19
>  kinetic-energy cutoff =  55.  Ry
>  charge density cutoff = 220.  Ry
>  convergence threshold =  1.0E-05
>  mixing beta   =   0.7000
>  number of iterations used =8  plain mixing
>  Exchange-correlation  = PBE ( 1  4  3  4 0 0)
>  nstep =   50
> 
> 
>  celldm(1)=  10.707188  celldm(2)=   0.00  celldm(3)=   0.00
>  celldm(4)=   0.00  celldm(5)=   0.00  celldm(6)=   0.00
> 
>  crystal axes: (cart. coord. in units of alat)
>a(1) = (  -0.50   0.00   0.50 )
>a(2) = (   0.00   0.50   0.50 )
>a(3) = (  -0.50   0.50   0.00 )
> 
>  reciprocal axes: (cart. coord. in units 2 pi/alat)
>b(1) = ( -1.00 -1.00  1.00 )
>b(2) = (  1.00  1.00  1.00 )
>b(3) = ( -1.00  1.00 -1.00 )
> 
> 
>  PseudoPot. # 1 for Ni read from file:
>  /home/master/Desktop/MDS 2/Ni.pbe-mt_fhi.UPF
>  MD5 check sum: 505c6ebcf2b2c4c5f81a8155ac715fd7
>  Pseudo is Norm-conserving, Zval = 10.0
>  Generated 

Re: [Pw_forum] (no subject)

[Paolo Giannozzi]

You might write a code that does that, but I am not sure it is worth the effort

Paolo


From: pw_forum-boun...@pwscf.org  on behalf of 
Ulman Kanchan Ajit 
Sent: Friday, April 10, 2015 19:12
To: pw_forum@pwscf.org
Subject: [Pw_forum] (no subject)

Dear Users,

I have performed two scf calculations:
1. system A ( a slab of Ga2O3)
2. system B ( a slab of Fe2O3)
Both these calculations have been performed with identical input
parameters, so that the number of G-vectors are the same for both.

I want to use the sum of the charge-densities/potentials of system A and
system B as a starting guess for the scf calculation of system A+B. Is
there a way/script available to do this?


Any help is appreciated.

Thanks,

Kanchan.





Dr. Kanchan Ulman,
Post Doctoral Fellow,
ICTP, Trieste.




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Re: [Pw_forum] (no subject)

[Filipe Camargo Dalmatti Alves Lima]

This value is comparable to the number of electrons your pseudopotential
has in the valence region.

You might look inside of that pseudopotentials your are using to figure out
the number of electrons.

for example, the carbon pseudopotential (C.pbe-van_ak.UPF):

Since the Z valence is 4, which means the Lowdin charges would show
something around 4.

Regards,

Filipe

I'm attaching below a Head example of a pseudopotential:


Generated using Vanderbilt code, version   7  3  4
Author: unknownGeneration date:435
Automatically converted from original format
0The Pseudo was generated with a Non-Relativistic Calculation
  1.000E+00Local Potential cutoff radius
nl pn  l   occ   RcutRcut US E pseu
2S  2  0  2.00 10.000  1.100 -1.00978244769
2P  2  1  2.00 10.000  1.100 -0.38870429969




   0   Version Number
  CElement
   US  Ultrasoft pseudopotential
F  Nonlinear Core Correction
 SLA  PW   PBE  PBEPBE  Exchange-Correlation functional
4.000  Z valence
  -10.72515811861  Total energy
  0.000  0.000 Suggested cutoff for wfc and rho
1  Max angular momentum component
  721  Number of points in mesh
24 Number of Wavefunctions, Number of Projectors
 Wavefunctions nl  l   occ
   2S  0  2.00
   2P  1  2.00






On Fri, Oct 17, 2014 at 11:04 AM,  wrote:

>  Dear All,
>
> I used projwfc.x to produce PDOS and lowdin charges but all of total
> charges are positive as below.
> I don’t know if my output is correct or I should do another calculations
> to reach the final output.  Based on my knowledge sum of the charges of all
> atoms have to be equal to zero.
>
> Any suggestion is really appreciated.
> Best,
> Raha
>
> Lowdin Charges:
>
>
>
>  Atom #   1: total charge =   5.2613, s, p, d, f =   1.3179  3.9435
> 0.
>
>  Atom #   2: total charge =   3.7891, s, p, d, f =   0.9298  2.8593
> 0.
>
>  Atom #   3: total charge =   5.2572, s, p, d, f =   1.3342  3.9230
> 0.
>
>  Atom #   4: total charge =   3.7551, s, p, d, f =   0.8776  2.8776
> 0.
>
>  Atom #   5: total charge =   3.9309, s, p, d, f =   0.8966  3.0342
> 0.
>
>  Atom #   6: total charge =   3.6735, s, p, d, f =   0.8623  2.8112
> 0.
>
>  Atom #   7: total charge =   5.4134, s, p, d, f =   1.2207  4.1927
> 0.
>
>  Atom #   8: total charge =   0.6575, s, p, d, f =   0.6575  0.
> 0.
>
>  Atom #   9: total charge =   0.6583, s, p, d, f =   0.6583  0.
> 0.
>
>  Atom #  10: total charge =   5.2284, s, p, d, f =   1.3715  3.8570
> 0.
>
>  Atom #  11: total charge =   3.8796, s, p, d, f =   0.9485  2.9311
> 0.
>
>  Atom #  12: total charge =   4.7730, s, p, d, f =   1.1758  3.5972
> 0.
>
>  Atom #  13: total charge =   7.0943, s, p, d, f =   1.8605  5.2338
> 0.
>
>  Atom #  14: total charge =   5.7094, s, p, d, f =   1.6089  4.1005
> 0.
>
>  Atom #  15: total charge =   5.7361, s, p, d, f =   1.6353  4.1008
> 0.
>
>  Atom #  16: total charge =  11.1441, s, p, d, f =   1.0202  0.5294
> 9.5945
>
>  Atom #  17: total charge =  11.1219, s, p, d, f =   1.0086  0.5286
> 9.5847
>
>  Spilling Parameter:   0.0104
>
> Khadije Khalili
> PhD student of Solid State Physics
> University of Mazandaan
> Babolsar, Iran
>
> Sent from Windows Mail
>
>
>
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-- 
_
Filipe Camargo Dalmatti Alves Lima
PhD Student
University of São Paulo, Physics Institute, Materials Physics Department,
Nanomol Group, Brazil.
Phones:(11) 3091-6881  (USP)
(11) 97408-2755 (Vivo)
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