subject:"\[Pw_forum\] degauss opt"

Re: [Pw_forum] degauss opt

2017-02-07 Thread Nicola Marzari



Thanks Pietro!

I was going to say that there is an extensive tutorial on this on
theossrv1.epfl.ch, but the machine will be down for 2-3 days (once
is back up, Mohammad can check it).

One small correction - "-TS" is negative (in the limit of small smearing,
that is always the case in our calculations) for gaussian or
fermi-dirac smearing, but can have either sign for cold smearing or
methfessel-paxton - since it's related to the first (or higher)
derivative of the density of states with respect to the energy,
at the Fermi energy (see de Gironcoli PRB 1995).


nicola


On 07/02/2017 10:10, Pietro Delugas wrote:
> Dear Mohammad
>
> When you perform a calculation with smearing your  variational total
> energy  has an additional term which in the final PW summary of
> contributions to total energies is labeled  (-TS).
>
> This term is expected to be negative, and proportional to the value
> of degauss you are using. Which is what you  are observing.
>
> The appropriate value for degauss depends on the precision you need
> for total energy and on how many k-points you can afford  to use in
> your calculation.
>
> You should chose a value of degauss for which the absolute value of
> the -TS contribution is smaller than the precision you need to
> achieve.  On the other hand the smaller the value of  degauss you
> use, the denser will be the needed k-point mesh to reach
> convergence.
>
> greetings - pietro
>
>
> On 07/02/2017 08:31, mohammadreza hosseini wrote:
>>
>> Dear all
>>
>> I am performing optimization of degauss for a MOF structure. As I
>> decrease degauss, The total energy increases. What is the problem?
>> Is it possible describe how to obtain proper number for degauss?
>>
>>
>> Best
>>
>> -Original Message- From: pw_forum-requ...@pwscf.org To:
>> pw_forum@pwscf.org Date: Mon, 06 Feb 2017 12:00:03 +0100 Subject:
>> Pw_forum Digest, Vol 115, Issue 6
>>
>> Send Pw_forum mailing list submissions to pw_forum@pwscf.org
>> 
>>
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>>
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>> pw_forum-ow...@pwscf.org 
>>
>> When replying, please edit your Subject line so it is more
>> specific than "Re: Contents of Pw_forum digest..."
>>
>>
>> Today's Topics:
>>
>> 1. Re: installation error: linking to Fortran libraries from C
>> fails (Amel Alhassan)
>>
>>
>> --
>>
>>
>>
Message: 1
>> Date: Mon, 6 Feb 2017 00:23:35 +0300 From: Amel Alhassan
>> >
>> Subject: Re: [Pw_forum] installation error: linking to Fortran
>> libraries from C fails To: PWSCF Forum > > Message-ID:
>>
>> >
>>
>
>> Content-Type: text/plain; charset="utf-8"
>>
>> Hello,
>>
>> I downloaded colorgcc from here
>>
>> http://packages.ubuntu.com/precise/all/colorgcc/download
>>
>> Then, I was able to run ./configure successfully.
>>
>> Then
>>
>> $ make all
>>
>>
>> ran for quiet some time and ended with
>>
>> gfortran -o xspectra.x  xspectra.o ./xspectra_mod.o ./radin_mod.o
>>> ./mygetK.o ./ipoolscatter.o ./lr_sm1_psi.o ./orthoUatwfc_k.o
>>> ./read_k_points.o ./reset_k_points_and_reinit.o ./paw_gipaw.o
>>> ./gipaw_module.o ./init_gipaw_1.o ./init_gipaw_2.o \
>>
>> ../../PW/src/libpw.a  ../../Modules/libqemod.a -g -pthread
>>> ../../iotk/src/libiotk.a ../../flib/flib.a ../../clib/clib.a
>>> ../../flib/ptools.a  -llapack  -lblas  -lfftw3  -lblas
>>
>> ( cd ../../bin ; ln -fs ../XSpectra/src/xspectra.x . )
>>
>> make[3]: Leaving directory
>> `/home/amel/espresso-5.1.1/XSpectra/src'
>>
>> make[2]: Leaving directory `/home/amel/espresso-5.1.1/XSpectra'
>>
>> touch make-xspectra
>>
>> make[1]: Leaving directory `/home/amel/espresso-5.1.1/install'
>>
>>
>>
>>
>> I assume there is nothing wrong; unless make[ ] means an error(?!)
>>
>> I guess I am equipped to do some simulations now :-)
>>
>> Thank you very much Paolo and Phanikumar Pentyala
>>
>> Best regards, Amel
>>
>> On Sat, Feb 4, 2017 at 8:47 PM, Amel Alhassan
>> >
>> wrote:
>>
>>> Thank you Paolo for translation :D I couldn't get what was the
>>> error actually.
>>>
>>> Ok, now checking for gcc and colorgcc, it seems like there is
>>> gcc installed but no colorgcc and I can't even install it.
>>>
>>> running
>>>
 $ sudo apt-get install colorgcc
>>>
>>> I get
>>>
 E: Package 'colorgcc' has no installation candidate
>>>
>>>
>>> Can I make espresso use gcc instead? How?
>>>
>>> Kind regards, Amel
>>>
>>>

Re: [Pw_forum] degauss opt

2017-02-07 Thread Pietro Delugas


Dear Mohammad

When you perform a calculation with smearing your  variational total 
energy  has an additional term which in the final PW summary of 
contributions to total energies is labeled  (-TS).


This term is expected to be negative, and proportional to the value of 
degauss you are using. Which is what you  are observing.


The appropriate value for degauss depends on the precision you need for 
total energy and on how many k-points you can afford  to use in your 
calculation.


You should chose a value of degauss for which the absolute value of the 
-TS contribution is smaller than the precision you need to achieve.  On 
the other hand the smaller the value of  degauss you use, the denser 
will be the needed k-point mesh to reach convergence.


greetings - pietro


On 07/02/2017 08:31, mohammadreza hosseini wrote:

Dear all
I am performing optimization of degauss for a MOF structure. As I 
decrease degauss, The total energy increases. What is the problem?

Is it possible describe how to obtain proper number for degauss?
Best

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

To subscribe or unsubscribe via the World Wide Web, visit
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You can reach the person managing the list at
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When replying, please edit your Subject line so it is more specific
than "Re: Contents of Pw_forum digest..."


Today's Topics:

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


--

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

Hello,

I downloaded colorgcc from here

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

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

Then

$ make all


ran for quiet some time and ended with

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

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

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

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

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

touch make-xspectra

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




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

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

Thank you very much Paolo and Phanikumar Pentyala

Best regards,
Amel

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

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

[Pw_forum] degauss opt

2017-02-06 Thread mohammadreza hosseini

Dear all

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


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


Send Pw_forum mailing list submissions to
   pw_forum@pwscf.org [mailto:pw_forum%40pwscf.org]

To subscribe or unsubscribe via the World Wide Web, visit
   http://pwscf.org/mailman/listinfo/pw_forum 
[http://pwscf.org/mailman/listinfo/pw_forum]
or, via email, send a message with subject or body 'help' to
   pw_forum-requ...@pwscf.org [mailto:pw_forum-request%40pwscf.org]

You can reach the person managing the list at
   pw_forum-ow...@pwscf.org [mailto:pw_forum-owner%40pwscf.org]

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


Today's Topics:

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


--

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

Hello,

I downloaded colorgcc from here

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

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

Then

$ make all


ran for quiet some time and ended with

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

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

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

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

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

touch make-xspectra

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




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

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

Thank you very much Paolo and Phanikumar Pentyala

Best regards,
Amel

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

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



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

[Pw_forum] degauss opt

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