Re: [Pw_forum] "Centering" Requirement of ESM

[大谷実]

Dear Robert,

Besides Lorenzo’s message, I can add one more thing. ESM does not require 
symmetry along z-axis, so you do not need to put an additional adsorbate 
molecule on the bottom.


Also requires symmetry checking to be
 disabled along z, either by setting 
nosym
 = .TRUE.
 or by very slight displacement (i.e., 5e-4 a.u.)
 of the slab along z.


Best regard,
Minoru

Minoru Otani
National Institute of Advanced Industrial Science and Technology
Research Centre for Computational Design of Advanced Functional Materials
email : minoru.ot...@aist.go.jp
-

On Jul 29, 2017, at 5:15, Lorenzo Paulatto  
wrote:

It does not matter, it is only need to be roughly centered

--
Lorenzo Paulatto
Written on a virtual keyboard with real fingers

On 28 Jul 2017 9:36 p.m., "Dr. Robert Molt Jr." 
> 
wrote:

Good evening,

I am confused by the "centering" requirements of ESM. It is stated that:

Requires cell with a_3 lattice vector along z,
 normal to the xy plane, with the slab centered
 around z=0. Also requires symmetry checking to be
 disabled along z, either by setting 
nosym
 = .TRUE.
 or by very slight displacement (i.e., 5e-4 a.u.)
 of the slab along z.


I have constructed a slab which is symmetric about the xy plane and centered 
around z=0 contour. This is fine and good.

However, once I add the adsorbate molecule, I cannot have symmetry...unless it 
is intended that I add the same adsorbate molecule on the "bottom" of the 
simulation, too? I am unclear what is meant by the slab being "centered." 
Center of mass? Center of symmetry?


___
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] Lattice Constant of ESM Slab

[Minoru Otani]

Dear Robert,

There are many ways to define a lattice in input files. So I give you a general 
expression of the unit cell in matrix form:
2a0   0
 02a  0
 0 010+4a+10

Please remember that, as shown in the diagram on 
(http://sugino.issp.u-tokyo.ac.jp/esm/index.php?SIESTA%2BESM%20Manual), L is 
the length of the unit cell along z-axis. Thus L=10 + 4a + 10 is correct.

Best regards,
Minoru

Minoru Otani
National Institute of Advanced Industrial Science and Technology
Research Centre for Computational Design of Advanced Functional Materials
email : minoru.ot...@aist.go.jp
tel : +81-29-861-5202
fax : +81-29-861-3171
-

> On Jul 29, 2017, at 0:20, Dr. Robert Molt Jr. 
>  wrote:
> 
> Good afternoon,
> 
> I do not understand how the lattice constant is defined in an ESM 
> calculation of a slab.
> 
> Let's say I have a 2x2x4 slab, and wish to simulate a vacuum on either 
> side of it. Let us say the unit cells are simple cubic, such that the 
> height is "a". For a 10 Angstrom vacuum, I assume L/2=10, pursuant to 
> the diagram on 
> (http://sugino.issp.u-tokyo.ac.jp/esm/index.php?SIESTA%2BESM%20Manual). 
> If I do
> 
> assume_isolated=esm
> 
> esm_bc=bc1
> 
> Is the lattice constant for this situation defined as
> 
> celldm(1)= L/2 + 4a + L/2
> 
> ?
> 
> Dr. Robert Molt
> 
> Indiana University Perdue University
> 
> ___
> 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] "Centering" Requirement of ESM

[Lorenzo Paulatto]

It does not matter, it is only need to be roughly centered

-- 
Lorenzo Paulatto
Written on a virtual keyboard with real fingers

On 28 Jul 2017 9:36 p.m., "Dr. Robert Molt Jr." <
r.molt.chemical.phys...@gmail.com> wrote:

> Good evening,
>
> I am confused by the "centering" requirements of ESM. It is stated that:
>
> Requires cell with a_3 lattice vector along z,
>  normal to the xy plane, with the slab centered
>  around z=0. Also requires symmetry checking to be
>  disabled along z, either by setting nosym 
>  
> = .TRUE.
>  or by very slight displacement (i.e., 5e-4 a.u.)
>  of the slab along z.
>
> I have constructed a slab which is symmetric about the xy plane and
> centered around z=0 contour. This is fine and good.
>
> However, once I add the adsorbate molecule, I cannot have
> symmetry...unless it is intended that I add the same adsorbate molecule on
> the "bottom" of the simulation, too? I am unclear what is meant by the slab
> being "centered." Center of mass? Center of symmetry?
>
>
>
> ___
> 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] Lattice Constant of ESM Slab

[Dr. Robert Molt Jr.]

Addendum:

Below, you noted that periodicity only exists along z-hat in an ESM 
calculation. Would a corollary therein be that one needs to "cap" 
boundary atoms along the xz and yz planes with hydrogens (or the like) 
to fulfill the octets that would otherwise be satisfied by PBCs in those 
directions?


On 7/28/2017 12:23 PM, naz...@iasbs.ac.ir wrote:
>   celldm(1)=10+4a
>
>   this is correct. Remember put the 2*2*4 unit cell in the midl of cube
>   with dimension 10+4a. (..5.(4a)a...5).
>
>
>   regards
>Fariba
>   IASBS
>
>
>
>> To be explicit, is this correct:
>>
>> celldm(1)=10+4a
>>
>> if it's a 2x2x4 slab, z height is 4a? Or is it
>>
>> celldm(1)=10+2a
>>
>> because the program requires/assumes that there is symmetry in the xy
>> plane for z=0, and has already factored that in?
>>
>> On 7/28/2017 11:53 AM, naz...@iasbs.ac.ir wrote:
>>> Hi,
>>>
>>>in slab model periodicity is restricted in one dimension, Suppose Z.
>>>
>>>in your example you should fit the cube with a dimension in the cube
>>> with
>>>
>>>a+10 dimension.(-...10/2..a.10/2..)
>>>
>>>
>>>I do hope this help
>>>
>>> regards
>>> Fariba
>>> IASBS
>>>
>>>
>>>
>>>
 Good afternoon,

 I do not understand how the lattice constant is defined in an ESM
 calculation of a slab.

 Let's say I have a 2x2x4 slab, and wish to simulate a vacuum on either
 side of it. Let us say the unit cells are simple cubic, such that the
 height is "a". For a 10 Angstrom vacuum, I assume L/2=10, pursuant to
 the diagram on
 (http://sugino.issp.u-tokyo.ac.jp/esm/index.php?SIESTA%2BESM%20Manual).
 If I do

 assume_isolated=esm

 esm_bc=bc1

 Is the lattice constant for this situation defined as

 celldm(1)= L/2 + 4a + L/2

 ?

 Dr. Robert Molt

 Indiana University Perdue University

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

 --
 This message has been scanned for viruses and
 dangerous content by MailScanner, and is
 believed to be clean.


>>>
>>
>> --
>> This message has been scanned for viruses and
>> dangerous content by MailScanner, and is
>> believed to be clean.
>>
>>
>
>

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

[Pw_forum] "Centering" Requirement of ESM

[Dr. Robert Molt Jr.]

Good evening,

I am confused by the "centering" requirements of ESM. It is stated that:

Requires cell with a_3 lattice vector along z,
 normal to the xy plane, with the slab centered
 around z=0. Also requires symmetry checking to be
 disabled along z, either by settingnosym 
  = .TRUE.

 or by very slight displacement (i.e., 5e-4 a.u.)
 of the slab along z.

I have constructed a slab which is symmetric about the xy plane and 
centered around z=0 contour. This is fine and good.


However, once I add the adsorbate molecule, I cannot have 
symmetry...unless it is intended that I add the same adsorbate molecule 
on the "bottom" of the simulation, too? I am unclear what is meant by 
the slab being "centered." Center of mass? Center of symmetry?



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

Re: [Pw_forum] valence configuration of Co psp

[Jia Chen]

Hi Evan,
valence configuration doesn't really matter after the pseudo potential was 
generated. I think in this case. It simply means we don't know how this one was 
made.



> On Jul 27, 2017, at 9:01 PM, 毛飞 <200921220...@mail.bnu.edu.cn> wrote:
> 
> Dear Users,
>  
> What is the valence configuration for the Co.pbe-mt_fhi.UPF (downloaded from 
> http://www.quantum-espresso.org/wp-content/uploads/upf_files/Co.pbe-mt_fhi.UPF).
>  From the calculation, I know the total valence electrons is 9, but I am not 
> sure whether the valence configure is 3d74s2 by convention. The valence 
> configuration displayed in the upf file is obviously wrong.
>  
> Is there any method to identify the valence configuration of the 
> pseudopotential from the upf files.
>  
> Best wishes.
> Evan
> USC, China
> 
> 
> 
> ___
> 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] Lattice Constant of ESM Slab

[Dr. Robert Molt Jr.]

Good afternoon,

I do not understand how the lattice constant is defined in an ESM 
calculation of a slab.

Let's say I have a 2x2x4 slab, and wish to simulate a vacuum on either 
side of it. Let us say the unit cells are simple cubic, such that the 
height is "a". For a 10 Angstrom vacuum, I assume L/2=10, pursuant to 
the diagram on 
(http://sugino.issp.u-tokyo.ac.jp/esm/index.php?SIESTA%2BESM%20Manual). 
If I do

assume_isolated=esm

esm_bc=bc1

Is the lattice constant for this situation defined as

celldm(1)= L/2 + 4a + L/2

?

Dr. Robert Molt

Indiana University Perdue University

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

Re: [Pw_forum] Strange Values of Tc

[Isaiah Moses]

Dear Prof Warren,

Yes, QE uses the Allen-Dynes equation to determine the Tc.

I appreciate your additional insight in to the value of lambda.

We're reexamining to ensure that computational errors and noises are ruled
out.

Then conclusive inference can be made from the result.

Your response is really appreciated.

Isaiah.

On Fri, Jul 28, 2017 at 3:18 PM, Warren Pickett 
wrote:

> Isaiah,
>
> I'm not familiar with  the workings of QE, but without solution of the
> full Eliashberg equations it must be using the Allen-Dynes equation (as
> most do) to obtain Tc.
>
> The basic fact is that with a  standard Coulomb repulsion mu-star =
> 0.10-0.15, with lambda less than 0.3 or so there will be no
> superconductivity. The A-D equation was not fit to tiny values of Tc and no
> one should be interested in those results. If non-zero, they will be
> extremely sensitive to lambda, as you can see. [And  you can get
> nonsensical large values! as you can see]
>
> So just accept that if lambda < 0.3 or so, any results cannot be trusted
> and its not an interesting el-ph superconductor.
>
> Warren
>
>
> Warren E. Pickett
> Distinguished Professor of Physics
> Department of Physics
> University of California Davis
> Davis CA 95616, USA
>   Cell: 530-220-2138
>
> On Fri, Jul 28, 2017 at 12:24 AM, Isaiah Moses  wrote:
>
>> Dear everyone,
>>
>> I did an el-ph calculation of a monoclinic structure and am getting
>> really strange values of Tc . See the result below
>> lambdaomega_log  T_c
>>0.00994   112.0480.10012314E+08
>>0.0376092.3730.13380511E+10
>>0.0756490.2470.39802174E+19
>>0.0995989.4140.19865362E+78
>>0.1101089.4630.40671597-151
>>0.1145490.3290.16986711E-65
>>0.1167892.3200.99512429E-51
>>0.1177294.6570.29927798E-46
>>0.1174497.1410.16242032E-47
>>0.1161999.4420.65514785E-54
>>
>> I'm wondering why such values.
>>
>> Any comment shall be greatly appreciated.
>>
>> Thanks,
>> Isaiah
>>
>> --
>> Isaiah Abu Moses
>> Graduate Student,
>> Physics Department,
>> University of Ibadan,
>> Nigeria
>>
>> ___
>> 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
>



-- 
Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
Nigeria
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Strange Values of Tc

[Warren Pickett]

Isaiah,

I'm not familiar with  the workings of QE, but without solution of the full
Eliashberg equations it must be using the Allen-Dynes equation (as most do)
to obtain Tc.

The basic fact is that with a  standard Coulomb repulsion mu-star =
0.10-0.15, with lambda less than 0.3 or so there will be no
superconductivity. The A-D equation was not fit to tiny values of Tc and no
one should be interested in those results. If non-zero, they will be
extremely sensitive to lambda, as you can see. [And  you can get
nonsensical large values! as you can see]

So just accept that if lambda < 0.3 or so, any results cannot be trusted
and its not an interesting el-ph superconductor.

Warren


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

On Fri, Jul 28, 2017 at 12:24 AM, Isaiah Moses  wrote:

> Dear everyone,
>
> I did an el-ph calculation of a monoclinic structure and am getting really
> strange values of Tc . See the result below
> lambdaomega_log  T_c
>0.00994   112.0480.10012314E+08
>0.0376092.3730.13380511E+10
>0.0756490.2470.39802174E+19
>0.0995989.4140.19865362E+78
>0.1101089.4630.40671597-151
>0.1145490.3290.16986711E-65
>0.1167892.3200.99512429E-51
>0.1177294.6570.29927798E-46
>0.1174497.1410.16242032E-47
>0.1161999.4420.65514785E-54
>
> I'm wondering why such values.
>
> Any comment shall be greatly appreciated.
>
> Thanks,
> Isaiah
>
> --
> Isaiah Abu Moses
> Graduate Student,
> Physics Department,
> University of Ibadan,
> Nigeria
>
> ___
> 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] data-file.xml is replaced by data-file-schema.xml in develop version

[balabi]

Dear Pietro b,    Thank you so much for reply and introducing lat2celldm. But in terms of celldm, I still think since it is a direct information in the input file, it is quite reasonable to be contained directly in xml file like the old format do : )best regards!





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

Re: [Pw_forum] Strange values of Tc

[Isaiah Moses]

Yes Dr Giovanni.

We're working on that.

I appreciate your time,
Isaiah

On Fri, Jul 28, 2017 at 1:34 PM, Giovanni Cantele <
giovanni.cant...@spin.cnr.it> wrote:

> I’m not an expert about el-ph calculations. However, if it were a
> calculation made by myself,
> I would never trust Tc values obtained after modifying by hand lambda.f90,
> even if they were perfectly reasonable.
>
> el-ph calculations for sure require extremely  well converged electron
> calculations as well as well extremely well converged phonon
> calculations. So I would go through the phonon calculation, understand why
> there are negative frequencies and,
> even once you have obtained all positive frequencies, understand whether
> or not they are converged.
>
> Giovanni
>
>
> On 28 Jul 2017, at 13:26, Isaiah Moses  wrote:
>
> Thanks a lot, Dr Giovanni.
> I appreciate your response.
> We observed few values of frequencies to be negative.
> Matdyn1 has few more with others having either the first or the first 2/3
> to be negative.
> We set those to be zero, modifying lambda.f90 code.
>
> Could that be the problem?
>
> I've attached the input/output for lambda.x execution. Also matdyn1.
>
> There are 62-points and 33 irreps.
> I appreciate your time.
>
> --
> Isaiah Abu Moses
> Graduate Student,
> Physics Department,
> University of Ibadan,
> Nigeria
> __
> _
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
>
> 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
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
Nigeria
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Strange values of Tc

[Giovanni Cantele]

I’m not an expert about el-ph calculations. However, if it were a calculation 
made by myself,
I would never trust Tc values obtained after modifying by hand lambda.f90, even 
if they were perfectly reasonable.

el-ph calculations for sure require extremely  well converged electron 
calculations as well as well extremely well converged phonon
calculations. So I would go through the phonon calculation, understand why 
there are negative frequencies and,
even once you have obtained all positive frequencies, understand whether or not 
they are converged.

Giovanni


> On 28 Jul 2017, at 13:26, Isaiah Moses  wrote:
> 
> Thanks a lot, Dr Giovanni.
> I appreciate your response.
> We observed few values of frequencies to be negative.
> Matdyn1 has few more with others having either the first or the first 2/3 to 
> be negative.
> We set those to be zero, modifying lambda.f90 code.
> 
> Could that be the problem?
> 
> I've attached the input/output for lambda.x execution. Also matdyn1.
> 
> There are 62-points and 33 irreps.
> I appreciate your time.
> 
> -- 
> Isaiah Abu Moses
> Graduate Student,
> Physics Department,
> University of Ibadan,
> Nigeria
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-- 

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

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

Re: [Pw_forum] Strange values of Tc

[Isaiah Moses]

Thanks a lot, Dr Giovanni.
I appreciate your response.
We observed few values of frequencies to be negative.
Matdyn1 has few more with others having either the first or the first 2/3
to be negative.
We set those to be zero, modifying lambda.f90 code.

Could that be the problem?

I've attached the input/output for lambda.x execution. Also matdyn1.

There are 62-points and 33 irreps.
I appreciate your time.

-- 
Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
Nigeria


CyanoPh_lambda.in
Description: Binary data


CyanoPh_lambda.out
Description: Binary data


matdyn1
Description: Binary data
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Access Charge Value

[Rajesh]

Dear Prof.  Paulatto,
Thank you for your response.

On Fri, Jul 28, 2017 at 4:39 PM, Lorenzo Paulatto <
lorenzo.paula...@impmc.upmc.fr> wrote:

> No, this quantity does not exist in plane waves simulations. But you can
> use projwfc.x to have one of the many possible definitions.
>
> Hth
>
> --
> Lorenzo Paulatto
> Written on a virtual keyboard with real fingers
>
> On 27 Jul 2017 8:23 a.m., "Rajesh"  wrote:
>
>> Dear users
>> How can I access value of charge on individual atoms in a system with
>> ionic bond character from the pw.x output files?
>>
>>
>> Thanks.
>> Rajesh
>>
>> ___
>> 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] Strange Values of Tc

[Isaiah Moses]

Here is lambda.in and out.

On Fri, Jul 28, 2017 at 12:13 PM, Isaiah Moses  wrote:

> Dr Giovanni,
> Thanks a lot.
> I appreciate your response.
> We observed few values of frequencies to be negative.
> Matdyn1 has few more with others having either the first or the first 2/3
> to be negative.
> We set those to be zero, modifying lambda.f90 code.
>
> Could that be the problem?
>
> I've attached the input/output for lambda.x execution. Also matdyn1 and 45.
>
> There are 62-points and 33 irreps.
> I appreciate your time.
>
> Isaiah
>
> On Fri, Jul 28, 2017 at 10:41 AM, Giovanni Cantele <
> giovanni.cant...@spin.cnr.it> wrote:
>
>> Not that easy to answer without seeing relevant input/output files.
>>
>> As far as I know, Tc is quite difficult to converge. Did you made VERY
>> VERY VERY careful checks on convergence with
>> resect to ALL calculation parameters, starting from phonon frequencies?
>>
>> Giovanni
>>
>>
>> On 28 Jul 2017, at 11:37, Isaiah Moses  wrote:
>>
>> Dear everyone,
>>
>> I did an el-ph calculation of a monoclinic structure and am getting
>> really strange values of Tc . See the result below
>> lambdaomega_log  T_c
>>0.00994   112.0480.10012314E+08
>>0.0376092.3730.13380511E+10
>>0.0756490.2470.39802174E+19
>>0.0995989.4140.19865362E+78
>>0.1101089.4630.40671597-151
>>0.1145490.3290.16986711E-65
>>0.1167892.3200.99512429E-51
>>0.1177294.6570.29927798E-46
>>0.1174497.1410.16242032E-47
>>0.1161999.4420.65514785E-54
>>
>> I'm wondering why such values.
>>
>> Any comment shall be greatly appreciated.
>>
>> Thanks,
>> Isaiah
>>
>> --
>> Isaiah Abu Moses
>> Graduate Student,
>> Physics Department,
>> University of Ibadan,
>> Nigeria
>>
>>
>>
>> --
>> Isaiah Abu Moses
>> Graduate Student,
>> Physics Department,
>> University of Ibadan,
>> Nigeria
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>> --
>>
>> 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
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Isaiah Abu Moses
> Graduate Student,
> Physics Department,
> University of Ibadan,
> Nigeria
>



-- 
Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
Nigeria


CyanoPh_lambda.in
Description: Binary data


CyanoPh_lambda.out
Description: Binary data
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Access Charge Value

[Lorenzo Paulatto]

No, this quantity does not exist in plane waves simulations. But you can
use projwfc.x to have one of the many possible definitions.

Hth

-- 
Lorenzo Paulatto
Written on a virtual keyboard with real fingers

On 27 Jul 2017 8:23 a.m., "Rajesh"  wrote:

> Dear users
> How can I access value of charge on individual atoms in a system with
> ionic bond character from the pw.x output files?
>
>
> Thanks.
> Rajesh
>
> ___
> 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] Relax keeping orthogonality

[Lorenzo Paulatto]

P. S. Check cell_dofree in the manual

-- 
Lorenzo Paulatto
Written on a virtual keyboard with real fingers

On 28 Jul 2017 1:02 p.m., "Lorenzo Paulatto" 
wrote:

> Yes
>
> --
> Lorenzo Paulatto
> Written on a virtual keyboard with real fingers
>
> On 28 Jul 2017 11:34 a.m.,  wrote:
>
>> Dear all,
>>
>> Are there any options for relaxing the atomic positions and optimize
>> the cell without changing the corners between the vectors?
>>
>>
>> Thank you
>>
>> Eleni
>>
>>
>>
>> ___
>> 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] Relax keeping orthogonality

[Lorenzo Paulatto]

Yes

-- 
Lorenzo Paulatto
Written on a virtual keyboard with real fingers

On 28 Jul 2017 11:34 a.m.,  wrote:

> Dear all,
>
> Are there any options for relaxing the atomic positions and optimize
> the cell without changing the corners between the vectors?
>
>
> Thank you
>
> Eleni
>
>
>
> ___
> 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] Error in routine

[Nicola Marzari]

Dear Ubaid,

please stop posting - these emails go to thousands of people, and you
should keep the discussion offline, or try to make a genuine effort
to solve the problems by yourself first.

nicola


--
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Error in routine

[Ubaid Mohd]

  calculation='relax',
  outdir='ph2w8',
  prefix='bi22',
  pseudo_dir='./',
  verbosity='high',
  nstep= 200,
/


  ibrav=0,
  celldm(1)=12.523600d0,
  nat=56,
  ntyp=3,
  ecutwfc=30,
  ecutrho=120,
  input_dft='PBE',
  occupations='smearing',
  smearing='gaussian',
  degauss=0.005d0,
  vdw_corr='Grimme-D2',
/


  conv_thr=1d-06,
  mixing_beta=0.7d0,

/


  ion_dynamics = 'bfgs'
/

ATOMIC_SPECIES
  H 1.007940d0  H.pbe-hgh.UPF
  O 15.999400d0 O.pbe-hgh.UPF
  P 30.973800d0 P.pbe-hgh.UPF


ATOMIC_POSITIONS {crystal}
   P   0.0956731630d0   0.2535982630d0   0.3372878470d0
   P   0.0957781400d0   0.7618832660d0   0.3330272110d0
   P   0.5952826940d0   0.2517642700d0   0.3348294920d0
   P   0.5949949830d0   0.7623578700d0   0.3355650080d0
   P   0.3461946900d0   0.4200361600d0   0.3364880570d0
   P   0.3449474960d0   0.9290705190d0   0.3379535160d0
   P   0.8448411180d0   0.4196289030d0   0.3359370310d0
   P   0.8458340800d0   0.9283243370d0   0.3382371560d0
   P   0.3446715170d0   0.0101782860d0   0.4108670440d0
   P   0.3452567300d0   0.5088400380d0   0.4083139240d0
   P   0.8458321390d0   0.0107651310d0   0.4111254760d0
   P   0.8464903190d0   0.5079193110d0   0.4078132780d0
   P   0.0954148860d0   0.1786136430d0   0.4109142920d0
   P   0.0952101760d0   0.6744372460d0   0.4044524220d0
   P   0.5947235790d0   0.1771966300d0   0.4081984550d0
   P   0.5966074830d0   0.6750321170d0   0.4071641890d0
   P   0.1033678790d0   0.2841603950d0   0.5932255120d0
   P   0.1056885200d0   0.7820841570d0   0.5951440380d0
   P   0.6079894860d0   0.2826331710d0   0.5970704250d0
   P   0.6051262800d0   0.7830872260d0   0.5931701620d0
   P   0.3568596010d0   0.4481779090d0   0.5934327300d0
   P   0.3550836440d0   0.9501004110d0   0.5918093990d0
   P   0.8556384980d0   0.4523010360d0   0.5958519820d0
   P   0.8556328460d0   0.9494065910d0   0.5915483540d0
   P   0.3554108270d0   0.0307890500d0   0.6646216050d0
   P   0.3548002910d0   0.5364461670d0   0.6655720130d0
   P   0.8560886660d0   0.0312907250d0   0.6642767090d0
   P   0.8561603620d0   0.5388815090d0   0.6676670440d0
   P   0.1062196140d0   0.1974705970d0   0.6653280570d0
   P   0.1070958140d0   0.7057407380d0   0.6680883740d0
   P   0.6053956500d0   0.1974936190d0   0.6687972220d0
   P   0.6039526360d0   0.7037736600d0   0.6660683450d0
   H   0.5249140290d0   0.2310957040d0   0.5038030690d0
   H   0.4122500650d0   0.6725996980d0   0.4966575130d0
   H   0.8878842430d0   0.2440883930d0   0.5195336420d0
   H   0.9443951696d0   0.7330367191d0   0.4898760271d0
   O   0.3756703430d0   0.2427425400d0   0.5017152230d0
   O   0.2999482060d0   0.7489325640d0   0.4986038290d0
   O   0.7821085170d0   0.2640273490d0   0.4967222020d0
   O   0.7933840876d0   0.7481391061d0   0.4899765531d0
   H   0.3599417720d0   0.3319098570d0   0.4816143750d0
   H   0.3332713190d0   0.8298354840d0   0.4762951700d0
   H   0.7539352130d0   0.3760635360d0   0.4971691200d0
   H   0.7663550536d0   0.8238212461d0   0.4656545211d0
   H   0.7317103920d0   0.6267443590d0   0.5033660850d0
   O   0.6151714500d0   0.5494352120d0   0.5018938990d0
   H   0.5703231500d0   0.5344857090d0   0.5340747330d0
   H   0.2935364681d0   0.5421527717d0   0.4901229078d0
   O   0.2206306060d0   0.4488042477d0   0.4881751159d0
   H   0.0807621126d0   0.4727430565d0   0.4893288048d0
   H   0.1000217002d0   0.8370544930d0   0.5118269445d0
   O   0.1705253465d0   0.9134273843d0   0.4949677784d0
   H   0.3050215246d0   0.9167854744d0   0.5063467532d0
   H   0.6629159138d0   0.9435470779d0   0.4749635227d0
   O   0.5745241277d0   0.8774846481d0   0.4913821020d0
   H   0.4402293915d0   0.9109769131d0   0.4858003825d0

K_POINTS {automatic}
  12 12 1 0 0 0

CELL_PARAMETERS {alat}
  1.d0  0.d0  0.d0
  0.d0  1.32070899d0  0.d0
  0.d0  0.d0  4.37590551d0


*Mohammad Ubaid*
*PhD Research Scholar*
*Department of Physics*
*Jamia Millia Islamia University*
*New Delhi - 110025*

On Fri, Jul 28, 2017 at 3:57 PM, Giovanni Cantele <
giovanni.cant...@spin.cnr.it> wrote:

> copy and paste it into the e-mail
> giovanni
>
> On 28 Jul 2017, at 12:26, Ubaid Mohd  wrote:
>
> how can attach the input?
>
> *Mohammad Ubaid*
> *PhD Research Scholar*
> *Department of Physics*
> *Jamia Millia Islamia University*
> *New Delhi - 110025*
>
> On Fri, Jul 28, 2017 at 3:54 PM, Giovanni Cantele <
> giovanni.cant...@spin.cnr.it> wrote:
>
>> maybe the editor you used on your PC inserted hidden characters that the
>> cluster operating system
>> does not like. Maybe you could attach the input to see what is going on
>> Giovanni
>>
>> On 28 Jul 2017, at 12:01, Ubaid Mohd  wrote:
>>
>> but same file is running succesfully on my pc
>>
>> *Mohammad Ubaid*
>> *PhD Research Scholar*
>> *Department of Physics*
>> *Jamia Millia Islamia University*
>> *New Delhi - 110025*
>>
>> On Fri, Jul 28, 2017 at 3:08 PM, Giovanni Cantele <
>> 

Re: [Pw_forum] Error in routine

[Giovanni Cantele]

copy and paste it into the e-mail
giovanni

> On 28 Jul 2017, at 12:26, Ubaid Mohd  wrote:
> 
> how can attach the input?
> 
> Mohammad Ubaid
> PhD Research Scholar
> Department of Physics
> Jamia Millia Islamia University
> New Delhi - 110025
> 
> On Fri, Jul 28, 2017 at 3:54 PM, Giovanni Cantele 
> > wrote:
> maybe the editor you used on your PC inserted hidden characters that the 
> cluster operating system
> does not like. Maybe you could attach the input to see what is going on
> Giovanni
> 
>> On 28 Jul 2017, at 12:01, Ubaid Mohd > > wrote:
>> 
>> but same file is running succesfully on my pc 
>> 
>> Mohammad Ubaid
>> PhD Research Scholar
>> Department of Physics
>> Jamia Millia Islamia University
>> New Delhi - 110025
>> 
>> On Fri, Jul 28, 2017 at 3:08 PM, Giovanni Cantele 
>> > wrote:
>> The error means that either there is a misspelled variable or that there is 
>> an hidden character that you should remove
>> 
>> Giovanni
>> 
>>> On 28 Jul 2017, at 06:20, Ubaid Mohd >> > wrote:
>>> 
>>> Dear Users,
>>> 
>>> I am running a job on a cluster, every time an error "Error in routine  
>>> read_namelists (19): reading namelist system" occurs. I have checked my 
>>> inputs, running well on PC.What should I do?
>>> Thanks and regards
>>> 
>>> Mohammad Ubaid
>>> PhD Research Scholar
>>> Department of Physics
>>> Jamia Millia Islamia University
>>> New Delhi - 110025
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org 
>>> http://pwscf.org/mailman/listinfo/pw_forum 
>>> 
>> -- 
>> 
>> 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 
>> 
>> 
>> 
>> ___
>> 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 
>> 
> -- 
> 
> 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 
> 
> 
> 
> ___
> 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

-- 

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

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

Re: [Pw_forum] Error in routine

[Ubaid Mohd]

how can attach the input?

*Mohammad Ubaid*
*PhD Research Scholar*
*Department of Physics*
*Jamia Millia Islamia University*
*New Delhi - 110025*

On Fri, Jul 28, 2017 at 3:54 PM, Giovanni Cantele <
giovanni.cant...@spin.cnr.it> wrote:

> maybe the editor you used on your PC inserted hidden characters that the
> cluster operating system
> does not like. Maybe you could attach the input to see what is going on
> Giovanni
>
> On 28 Jul 2017, at 12:01, Ubaid Mohd  wrote:
>
> but same file is running succesfully on my pc
>
> *Mohammad Ubaid*
> *PhD Research Scholar*
> *Department of Physics*
> *Jamia Millia Islamia University*
> *New Delhi - 110025*
>
> On Fri, Jul 28, 2017 at 3:08 PM, Giovanni Cantele <
> giovanni.cant...@spin.cnr.it> wrote:
>
>> The error means that either there is a misspelled variable or that there
>> is an hidden character that you should remove
>>
>> Giovanni
>>
>> On 28 Jul 2017, at 06:20, Ubaid Mohd  wrote:
>>
>> Dear Users,
>>
>> I am running a job on a cluster, every time an error "Error in routine
>>  read_namelists (19): reading namelist system" occurs. I have checked my
>> inputs, running well on PC.What should I do?
>> Thanks and regards
>>
>> *Mohammad Ubaid*
>> *PhD Research Scholar*
>> *Department of Physics*
>> *Jamia Millia Islamia University*
>> *New Delhi - 110025*
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>> --
>>
>> 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
>>
>>
>> ___
>> 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
>
>
> --
>
> 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
>
>
> ___
> 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] Error in routine

[Giovanni Cantele]

maybe the editor you used on your PC inserted hidden characters that the 
cluster operating system
does not like. Maybe you could attach the input to see what is going on
Giovanni

> On 28 Jul 2017, at 12:01, Ubaid Mohd  wrote:
> 
> but same file is running succesfully on my pc 
> 
> Mohammad Ubaid
> PhD Research Scholar
> Department of Physics
> Jamia Millia Islamia University
> New Delhi - 110025
> 
> On Fri, Jul 28, 2017 at 3:08 PM, Giovanni Cantele 
> > wrote:
> The error means that either there is a misspelled variable or that there is 
> an hidden character that you should remove
> 
> Giovanni
> 
>> On 28 Jul 2017, at 06:20, Ubaid Mohd > > wrote:
>> 
>> Dear Users,
>> 
>> I am running a job on a cluster, every time an error "Error in routine  
>> read_namelists (19): reading namelist system" occurs. I have checked my 
>> inputs, running well on PC.What should I do?
>> Thanks and regards
>> 
>> Mohammad Ubaid
>> PhD Research Scholar
>> Department of Physics
>> Jamia Millia Islamia University
>> New Delhi - 110025
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org 
>> http://pwscf.org/mailman/listinfo/pw_forum 
>> 
> -- 
> 
> 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 
> 
> 
> 
> ___
> 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

-- 

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

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

Re: [Pw_forum] Error in routine

[Ubaid Mohd]

but same file is running succesfully on my pc

*Mohammad Ubaid*
*PhD Research Scholar*
*Department of Physics*
*Jamia Millia Islamia University*
*New Delhi - 110025*

On Fri, Jul 28, 2017 at 3:08 PM, Giovanni Cantele <
giovanni.cant...@spin.cnr.it> wrote:

> The error means that either there is a misspelled variable or that there
> is an hidden character that you should remove
>
> Giovanni
>
> On 28 Jul 2017, at 06:20, Ubaid Mohd  wrote:
>
> Dear Users,
>
> I am running a job on a cluster, every time an error "Error in routine
>  read_namelists (19): reading namelist system" occurs. I have checked my
> inputs, running well on PC.What should I do?
> Thanks and regards
>
> *Mohammad Ubaid*
> *PhD Research Scholar*
> *Department of Physics*
> *Jamia Millia Islamia University*
> *New Delhi - 110025*
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
>
> 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
>
>
> ___
> 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] Strange Values of Tc

[Giovanni Cantele]

Not that easy to answer without seeing relevant input/output files.

As far as I know, Tc is quite difficult to converge. Did you made VERY VERY 
VERY careful checks on convergence with
resect to ALL calculation parameters, starting from phonon frequencies?

Giovanni


> On 28 Jul 2017, at 11:37, Isaiah Moses  wrote:
> 
> Dear everyone,
> 
> I did an el-ph calculation of a monoclinic structure and am getting really 
> strange values of Tc . See the result below
> lambdaomega_log  T_c
>0.00994   112.0480.10012314E+08   
>0.0376092.3730.13380511E+10   
>0.0756490.2470.39802174E+19   
>0.0995989.4140.19865362E+78   
>0.1101089.4630.40671597-151 
>0.1145490.3290.16986711E-65   
>0.1167892.3200.99512429E-51   
>0.1177294.6570.29927798E-46   
>0.1174497.1410.16242032E-47   
>0.1161999.4420.65514785E-54   
> 
> I'm wondering why such values.
> 
> Any comment shall be greatly appreciated.
> 
> Thanks,
> Isaiah
> 
> -- 
> Isaiah Abu Moses
> Graduate Student,
> Physics Department,
> University of Ibadan,
> Nigeria
> 
> 
> 
> -- 
> Isaiah Abu Moses
> Graduate Student,
> Physics Department,
> University of Ibadan,
> Nigeria
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-- 

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

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

Re: [Pw_forum] Error in routine

[Giovanni Cantele]

The error means that either there is a misspelled variable or that there is an 
hidden character that you should remove

Giovanni

> On 28 Jul 2017, at 06:20, Ubaid Mohd  wrote:
> 
> Dear Users,
> 
> I am running a job on a cluster, every time an error "Error in routine  
> read_namelists (19): reading namelist system" occurs. I have checked my 
> inputs, running well on PC.What should I do?
> Thanks and regards
> 
> Mohammad Ubaid
> PhD Research Scholar
> Department of Physics
> Jamia Millia Islamia University
> New Delhi - 110025
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-- 

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

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

[Pw_forum] Strange Values of Tc

[Isaiah Moses]

Dear everyone,

I did an el-ph calculation of a monoclinic structure and am getting really
strange values of Tc . See the result below
lambdaomega_log  T_c
   0.00994   112.0480.10012314E+08
   0.0376092.3730.13380511E+10
   0.0756490.2470.39802174E+19
   0.0995989.4140.19865362E+78
   0.1101089.4630.40671597-151
   0.1145490.3290.16986711E-65
   0.1167892.3200.99512429E-51
   0.1177294.6570.29927798E-46
   0.1174497.1410.16242032E-47
   0.1161999.4420.65514785E-54

I'm wondering why such values.

Any comment shall be greatly appreciated.

Thanks,
Isaiah

-- 
Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
Nigeria



-- 
Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
Nigeria
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Relax keeping orthogonality

[elchatz]

Dear all,

Are there any options for relaxing the atomic positions and optimize  
the cell without changing the corners between the vectors?


Thank you

Eleni



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

Re: [Pw_forum] How to create vacuum

[Omamuyovwi Akemu]

Dear QE user,
Must the vacuum created along the z-axis always be sandwich around the slab (eg 
8Angstrom vacuum + slab + 8Angstrom vacuum if we want to use a 16A vacuum for a 
calculation) for all calculations involving surface properties?

Thank you.
Jolayemi Omamuyovwi RitaUniversity of BeninNigeria

Sent from Yahoo Mail on Android___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] PAW pseudo for vanadium

[Federico Iori]

Hi. Try here 

http://materialscloud.org/sssp/ 


Federico IORI 
Marie Curie Fellow 
Laboratoire de Physique des Solides 
Bâtiment 510 - Rue André Rivière 
91400 Orsay 


- Mensaje original -

De: "Mohammadreza Hosseini"  
Para: "pw forum"  
Enviados: Viernes, 28 de Julio 2017 10:43:42 
Asunto: [Pw_forum] PAW pseudo for vanadium 



Dear All 




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







Mohammadreza Hosseini 

Tarbiat Modares university Iran 

___ 
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] PAW pseudo for vanadium

[Mohammadreza Hosseini]

Dear All


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



Mohammadreza Hosseini

Tarbiat Modares university Iran
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] QE 6.1 and HSE: change algorithm from ACE

[Paolo Giannozzi]

Just set use_ace=.false. and the old algorithm will be used. Please provide
the example that  works with the old algorithm and fails with ACE.

Paolo

On Fri, Jul 28, 2017 at 9:14 AM, Christoph Wolf(신소재공학과) <
chw...@postech.ac.kr> wrote:

> Dear all!
>
>
> I am trying to use HSE to correct the band-gap (YAMBO has turned out quite
> memory heavy for this system) and I am running in some problems on QE 6.1
>  on the cluste (but not older version QE 5.x on my local machine) which
> seems to be related to the new ACE algorithm for handling the exchange
> part; the error message is
>
>
> task # 2 from DPOTRF : error # 1 Cholesky failed in
> aceupdate.
>
>
> the exactly same input works without problems in the old QE versions where
> ACE was not the default, I believe (according to T.A. Barnes et al. /
> Computer Physics Communications 214 (2017) 52–58 ). So here is my simple
> question:
>
>
> can I turn ace off?
>
>
> I know there is a variable "use_ace" but I wanted to ask here before I
> break something...
>
>
> * Hybrid functionals: ACE is now the default for scf calculations (it
> wasn't
> in 6.1 contrary to what previously stated in this file); it is disabled
> for TD-DFPT. See variable "use_ace".
>
>
> Thanks in advance for your time and help!
>
>
> Chris
>
>
> Christoph Wolf,  dept. of Materials Science and Engineering, Seoul
> National University, Korea
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] query

[Pietro Delugas]

in your input you set ATOMIC_POSITIONS(crystal) but if I have understood 
well your coordinates are cartesian in angstrom.


In this case you should set ATOMIC_POSITION{angstrom}

Pietro

On 23/05/2017 07:30, aprat...@iisermohali.ac.in wrote:

Hi,
I am trying to run bandstructure calculation for phosphorene sheet using
Quantum Espresso,


Phosphorene has orthorhomic lattice space group =4 So as per QE manual i
kept ibrav=4

a=3.3136A, b=10.478A, c=4.3763A

and four P atoms of unit cell only in Angstroms


But it showing error in reading atomic positions. So, kindly check the
attached input and output file and suggest.


___
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] Query about celldm(3)

[GAUTAM SHARMA]

*Take*
*CELL_PARAMETERS from final scf cycle.*


Regards,
Gautam Sharma


On Fri, Jul 28, 2017 at 12:56 PM, GAUTAM SHARMA <
gautam.sha...@students.iiserpune.ac.in> wrote:

> Find *CELL_PARAMETERS* in vc-relax.out , You will see *9 components*.
> (a1,a2,a3), (b1,b2,b3), (c1,c2,c3) and One *alat* value = something
> Use a =alat* Sqrt (a1^2 + a2^2 + a3^2)
> and b= alat* Sqrt (b1^2 + b2^2 + b3^2)
> c = alat* Sqrt (c1^2 + c2^2 + c3^2)
> where * means multiply and ^ means square.
> now divide c /a = celldm (3)
>
>
> Regards,
> Gautam Sharma
>
>
> On Fri, Jul 28, 2017 at 12:32 PM, Anindya Bose 
> wrote:
>
>> Dear Sir,
>> Where can I find the updated celldm(3) value after the successful
>> vc-relax?I need to know the information about c/a ratio of a relaxed
>> structure.Please help.
>>
>> Thanks and regards,
>> Anindya Bose
>> Research Fellow,
>> IIIT Allahabad
>>
>> ___
>> 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] Query about celldm(3)

[GAUTAM SHARMA]

Find *CELL_PARAMETERS* in vc-relax.out , You will see *9 components*.
(a1,a2,a3), (b1,b2,b3), (c1,c2,c3) and One *alat* value = something
Use a =alat* Sqrt (a1^2 + a2^2 + a3^2)
and b= alat* Sqrt (b1^2 + b2^2 + b3^2)
c = alat* Sqrt (c1^2 + c2^2 + c3^2)
where * means multiply and ^ means square.
now divide c /a = celldm (3)


Regards,
Gautam Sharma


On Fri, Jul 28, 2017 at 12:32 PM, Anindya Bose  wrote:

> Dear Sir,
> Where can I find the updated celldm(3) value after the successful
> vc-relax?I need to know the information about c/a ratio of a relaxed
> structure.Please help.
>
> Thanks and regards,
> Anindya Bose
> Research Fellow,
> IIIT Allahabad
>
> ___
> 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] Strange Values of Tc

[Isaiah Moses]

Dear everyone,

I did an el-ph calculation of a monoclinic structure and am getting really
strange values of Tc . See the result below
lambdaomega_log  T_c
   0.00994   112.0480.10012314E+08
   0.0376092.3730.13380511E+10
   0.0756490.2470.39802174E+19
   0.0995989.4140.19865362E+78
   0.1101089.4630.40671597-151
   0.1145490.3290.16986711E-65
   0.1167892.3200.99512429E-51
   0.1177294.6570.29927798E-46
   0.1174497.1410.16242032E-47
   0.1161999.4420.65514785E-54

I'm wondering why such values.

Any comment shall be greatly appreciated.

Thanks,
Isaiah

-- 
Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
Nigeria
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] data-file.xml is replaced by data-file-schema.xml in develop version

[Pietro Delugas]

Dear Balabi

We were trying to avoid redundancy not writing twice the same 
information and to avoid, as much as possible, the use of pw jargon in 
the names of the tags.  Celldm values can be easily recovered anyhow.


  The  element of the input section contains an 
attribute bravais_index whose value  is equal to ibrav  given  in input 
( in case  one  sets ibrav = 0 ,  the attribute will not  be  written ).


If you need the celldm parameters you can derive them from this 
bravais_index attribute and taking from the  section of 
 the vectors  ,  and .  With these data 
you can derive the celldm values using  the subroutine lat2celldm which 
is inside the Modules/latgen.f90 file.


Together with the next stable release there  will be more tools for 
browsing the xml file in fortran and python, which I hope will make 
coping with this new data format a  little bit easier for  everybody.


Pietro  b


On 28/07/2017 03:55, balabi wrote:

Dear Paolo,
Thank you very much for your explanation.
I rewrite my postprocessing code. But I found one thing that is 
missing, the 6 celldm numbers. In the old format, celldm is under tag 
"CELL_DIMENSIONS", but I can not find it in new xml format. Though I 
can parse celldm from scf.in file, it would be convenient that it is 
recorded directly in xml file.


best regards!



___
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] QE 6.1 and HSE: change algorithm from ACE

[신소재공학과]

Dear all!


I am trying to use HSE to correct the band-gap (YAMBO has turned out quite 
memory heavy for this system) and I am running in some problems on QE 6.1  on 
the cluste (but not older version QE 5.x on my local machine) which seems to be 
related to the new ACE algorithm for handling the exchange part; the error 
message is


task # 2 from DPOTRF : error # 1 Cholesky failed in
aceupdate.


the exactly same input works without problems in the old QE versions where ACE 
was not the default, I believe (according to T.A. Barnes et al. / Computer 
Physics Communications 214 (2017) 52–58 ). So here is my simple question:


can I turn ace off?


I know there is a variable "use_ace" but I wanted to ask here before I break 
something...


* Hybrid functionals: ACE is now the default for scf calculations (it wasn't
in 6.1 contrary to what previously stated in this file); it is disabled
for TD-DFPT. See variable "use_ace".



Thanks in advance for your time and help!


Chris


Christoph Wolf,  dept. of Materials Science and Engineering, Seoul National 
University, Korea
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Query about celldm(3)

[Anindya Bose]

Dear Sir,
Where can I find the updated celldm(3) value after the successful
vc-relax?I need to know the information about c/a ratio of a relaxed
structure.Please help.

Thanks and regards,
Anindya Bose
Research Fellow,
IIIT Allahabad
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum