Re: [Pw_forum] Pseudopotential Radius for K

[Lance Kavalsky]

Hello,


Do you know how I could go about verifying if this is the case? Especially 
since the local term should become Coulombic in the limit of large distances 
away, so there will be other components to this term as well (unless I'm 
mistaken).


Also, in general, do you know how the reference states are selected for the 
summation in the nonlocal term? Why might the d and f orbitals be selected in 
this case?


Thanks for your help,


Lance Kavalsky

HBSc., MASC. student

Dept. of Materials Science and Engineering

University of Toronto


From: pw_forum-boun...@pwscf.org  on behalf of Ari 
P Seitsonen 
Sent: Wednesday, January 10, 2018 12:51:19 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] Pseudopotential Radius for K


Dear Lance Kavalsky,

   A wild guess: s was the local component of the pseudo potential? I
agree, the cut-off radius should have been listed though.

 Greetings from Rainy Paris,

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 Tue, 9 Jan 2018, Lance Kavalsky wrote:

>
> Hello all,
>
>
> For the Potassium pseudopotential K.pbe-mt_fhi.UPF from the website, I am 
> trying to find the cutoff
> radius.
>
>
> When reading through the file, I see that in the Nonlocal section, cutoff 
> radii are provided for each of
> the angular momenta (except for the s-orbitals), but what units are these in? 
> Also, I noticed that the
> s-orbital is not listed in either this section, nor in the semilocal section 
> where the beta projectors for
> calculating the nonlocal component are listed (no L=0).
>
>
> Why might the L=0 projector not be detailed within the file? And is it safe 
> to assume that for all L the
> cutoff radius applied would be the same?
>
>
> I would very much appreciate any clarification on this matter.
>
>
> Thanks,
>
> Lance Kavalsky
>
> HBSc., MASc. student
>
> Dept. of Materials Science and Engineering
>
> University of Toronto
>
>
>
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Re: [Pw_forum] Pseudopotential Radius for K

[Paolo Giannozzi]

On Tue, Jan 9, 2018 at 9:37 PM, Lance Kavalsky <
lance.kaval...@mail.utoronto.ca> wrote:

>
> When reading through the file, I see that in the Nonlocal section, cutoff
> radii are provided for each of the angular momenta (except for the
> s-orbitals), but what units are these in?
>

presumably, atomic units: 1 a.u.=0.529177 A

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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Re: [Pw_forum] Pseudopotential Radius for K

[Ari P Seitsonen]

Dear Lance Kavalsky,

  A wild guess: s was the local component of the pseudo potential? I 
agree, the cut-off radius should have been listed though.


Greetings from Rainy Paris,

   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 Tue, 9 Jan 2018, Lance Kavalsky wrote:



Hello all,


For the Potassium pseudopotential K.pbe-mt_fhi.UPF from the website, I am 
trying to find the cutoff
radius.


When reading through the file, I see that in the Nonlocal section, cutoff radii 
are provided for each of
the angular momenta (except for the s-orbitals), but what units are these in? 
Also, I noticed that the
s-orbital is not listed in either this section, nor in the semilocal section 
where the beta projectors for
calculating the nonlocal component are listed (no L=0).


Why might the L=0 projector not be detailed within the file? And is it safe to 
assume that for all L the
cutoff radius applied would be the same?


I would very much appreciate any clarification on this matter.


Thanks,

Lance Kavalsky

HBSc., MASc. student

Dept. of Materials Science and Engineering

University of Toronto


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[Pw_forum] Pseudopotential Radius for K

[Lance Kavalsky]

Hello all,


For the Potassium pseudopotential 
K.pbe-mt_fhi.UPF
 from the website, I am trying to find the cutoff radius.


When reading through the file, I see that in the Nonlocal section, cutoff radii 
are provided for each of the angular momenta (except for the s-orbitals), but 
what units are these in? Also, I noticed that the s-orbital is not listed in 
either this section, nor in the semilocal section where the beta projectors for 
calculating the nonlocal component are listed (no L=0).


Why might the L=0 projector not be detailed within the file? And is it safe to 
assume that for all L the cutoff radius applied would be the same?


I would very much appreciate any clarification on this matter.


Thanks,

Lance Kavalsky

HBSc., MASc. student

Dept. of Materials Science and Engineering

University of Toronto
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Re: [Pw_forum] Pseudopotential for indium

[Pascal Boulet]

Dear Nicola,

Yes, indium is metallic.  The parameters I use to treat it are:
  occupations= 'smearing',
  smearing   = 'cold',
  degauss= 0.02,

There are 13 valence electrons in indium and 34 Kohn-Sham states. I have 
checked the band occupations for all the k-points; at least the two uppermost 
bands are empty, in most case even more.

Here are the results of my tests.

Exp. : 3.2449 x 3.2449 x 4.9420 angstroms

--
K-points | Ecut/Ry | Ecutrho/Ry |   PSP | Fntal | cell parameters 
--
8x8x8=40 120   1200   PAW nrel PBE3.2168 x 5.3095
8x8x8=40 150600NC nrel PBE3.2213 x 5.3194
8x8x8=40  50500   PAW rel+SOPZ3.0786 x 5.0095
8x8x8=40 120   1200   PAW rel+SOPZ3.1032 x 5.0938
12x12x12=126  50500   PAW rel+SOPZ3.1692 x 4.7429
16x16x16=288  50500   PAW rel+SOPZ3.1340 x 4.8412
12x12x12=126 120   1200   PAW rel+SOPZ3.2094 x 4.7811
16x16x16=288 120   1200   PAW rel+SOPZ3.1647 x 4.9076

The best result is the last one. So the PAW of In is very hard (!) and need a 
huge amount of k-points… This is the first time I see this problem with a PAW 
PSP of the library… 

Thank you all for your hints.
Pascal

Pascal Boulet
—
Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY
Aix-Marseille University - ST JEROME - Avenue Escadrille Normandie Niemen - 
F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos - Email : 
pascal.bou...@univ-amu.fr




Le 7 déc. 2017 à 17:35, Nicola Marzari  a écrit :

> 
> Thanks Pascal - this is metallic,
> and you are using smearing, correct? Something like 0.02 Ry, and
> Marzari-Vanderbilt cold smearing?
> 
> Also, how many electrons does your pseudo have? Do you have enough bands
> (i.e. are the top ones empty)?
> 
> nicola
> 
> 
> 
> On 07/12/2017 14:23, Pascal Boulet wrote:
>> Dear Nicola,
>> You are right I also noticed that the ‘pseudo' state energies match very 
>> well the AE ones.
>> Regarding the alloys Vegard’s law should hold according to experimental 
>> data. We are indeed using supercells.
>> I am currently running tests on pure indium. As mentioned by Paolo, the mass 
>> is irrelevant in the results for static calculations (as expected!). I have 
>> preliminary results with relativistic+SO calculation that are a bit better:
>> 3.0786 x 3.0786 x 5.0095
>> Recall:
>> exp.: 3.2449 x 3.2449 x 4.9420
>> previous calc.: 3.2168 x 3.2168 x 5.3095
>> This is obtained with Ecut=50 Ry Ecutrho=500 Ry, 8x8x8 kpts=40 kpts
>> With these parameters c improves substantially (1.4% off) but a and c worsen 
>> a bit (5% off).
>> I am running a test with more kpts first. In a second step I will increase 
>> Ecut and Ecutrho and will report to the forum.
>> Pascal
>> Pascal Boulet
>> —
>> /Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY/
>> Aix-Marseille University - ST JEROME - Avenue Escadrille Normandie Niemen - 
>> F-13013 Marseille - FRANCE
>> Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
>> Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos - Email : 
>> pascal.bou...@univ-amu.fr 
>> Le 6 déc. 2017 à 23:24, Nicola Marzari > > a écrit :
>>> 
>>> Dear Pascal,
>>> 
>>> 
>>> the comparison with all-electron calculations looks good to me - see
>>> here for tests and for the other pseudos:
>>> http://materialscloud.org/sssp/results/In_conv_patt.png
>>> 
>>> Comparing with expts is more delicate -  c/a with PBE is
>>> quite a bit off e.g. in ferroelectric perovskites.
>>> 
>>> Re the alloy, how are you constructing the intermediate concentrations?
>>> Supercells? (Vegard law should hold)
>>> 
>>> nicola
>>> 
>>> On 06/12/2017 23:03, Paolo Giannozzi wrote:
 You mean: the value 49.0 here?
 ATOMIC_SPECIES
 In 49.0 In.pbe-dn-kjpaw_psl.1.0.0.UPF
 Iit is used only by molecular dynamics, not by structural optimization.
 
 I don't remember In to be an especially nasty element, at least for
 simple III-V compounds like InAs. I would examine the effect of a denser
 k-point grid, and of spin-orbit
 
 Paolo
 
 
 On Wed, Dec 6, 2017 at 10:46 PM, Saif Ullah >>> > wrote:
 
Dear Boulet,
 
I think I found where the error is. You are using the atomic number
of In instead of its atomic mass.
 
Regards
Saif
Department of physics, UFJF, Brazil
 
 
 
On Wed, Dec 6, 2017 at 6:45 PM, Pascal Boulet
mailto:pascal.bou...@univ-amu.fr>> wrote:
 
Thanks Lorenzo for the suggestion. I have tried w

Re: [Pw_forum] Pseudopotential for indium

[Saif Ullah]

Yes,
using pseudopotentials from the SSSP,

I got 3.170301541 x 3.170301541 x 5.302690101 using 8x8x6 kpoints.

Did you notice that c/a ratio is nearly constant?



On Thu, Dec 7, 2017 at 11:23 AM, Pascal Boulet 
wrote:

> Dear Nicola,
>
> You are right I also noticed that the ‘pseudo' state energies match very
> well the AE ones.
>
> Regarding the alloys Vegard’s law should hold according to experimental
> data. We are indeed using supercells.
>
> I am currently running tests on pure indium. As mentioned by Paolo, the
> mass is irrelevant in the results for static calculations (as expected!). I
> have preliminary results with relativistic+SO calculation that are a bit
> better:
> 3.0786 x 3.0786 x 5.0095
>
> Recall:
> exp.: 3.2449 x 3.2449 x 4.9420
> previous calc.: 3.2168 x 3.2168 x 5.3095
>
> This is obtained with Ecut=50 Ry Ecutrho=500 Ry, 8x8x8 kpts=40 kpts
> With these parameters c improves substantially (1.4% off) but a and c
> worsen a bit (5% off).
>
> I am running a test with more kpts first. In a second step I will increase
> Ecut and Ecutrho and will report to the forum.
>
> Pascal
>
>
>
>
>
>
>
> Pascal Boulet
> —
> *Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY*
> Aix-Marseille University - ST JEROME - Avenue Escadrille Normandie Niemen
> - F-13013 Marseille - FRANCE
> Tél: +33(0)4 13 55 18 10 <+33%204%2013%2055%2018%2010> - Fax : +33(0)4 13
> 55 18 50 <+33%204%2013%2055%2018%2050>
> Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos - Email :
> pascal.bou...@univ-amu.fr
>
>
>
>
> Le 6 déc. 2017 à 23:24, Nicola Marzari  a écrit :
>
>
> Dear Pascal,
>
>
> the comparison with all-electron calculations looks good to me - see
> here for tests and for the other pseudos:
> http://materialscloud.org/sssp/results/In_conv_patt.png
>
> Comparing with expts is more delicate -  c/a with PBE is
> quite a bit off e.g. in ferroelectric perovskites.
>
> Re the alloy, how are you constructing the intermediate concentrations?
> Supercells? (Vegard law should hold)
>
> nicola
>
> On 06/12/2017 23:03, Paolo Giannozzi wrote:
>
> You mean: the value 49.0 here?
> ATOMIC_SPECIES
> In 49.0 In.pbe-dn-kjpaw_psl.1.0.0.UPF
> Iit is used only by molecular dynamics, not by structural optimization.
>
> I don't remember In to be an especially nasty element, at least for
> simple III-V compounds like InAs. I would examine the effect of a denser
> k-point grid, and of spin-orbit
>
> Paolo
>
>
> On Wed, Dec 6, 2017 at 10:46 PM, Saif Ullah  > wrote:
>
>Dear Boulet,
>
>I think I found where the error is. You are using the atomic number
>of In instead of its atomic mass.
>
>Regards
>Saif
>Department of physics, UFJF, Brazil
>
>
>
>On Wed, Dec 6, 2017 at 6:45 PM, Pascal Boulet
>mailto:pascal.bou...@univ-amu.fr>> wrote:
>
>Thanks Lorenzo for the suggestion. I have tried with Ecut=120 Ry
>and Ecutrho=1200 Ry. I get a slightly better result (but c is
>still very bad):
>3.2168 x 3.2168 x 5.3095
>
>as compared with:
>exp.: 3.2449 x 3.2449 x 4.9420 angström
>previous calc.: 3.2715 x 3.2715 x 5.4541 angström
>
>
>Best,
>
>Pascal Boulet
>—
>/Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY/
>Aix-Marseille University - ST JEROME - Avenue Escadrille
>Normandie Niemen - F-13013 Marseille - FRANCE
>Tél: +33(0)4 13 55 18 10 <+33%204%2013%2055%2018%2010>
>  - Fax
>: +33(0)4 13 55 18 50 <+33%204%2013%2055%2018%2050>
> 
>Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos
> -
>Email : pascal.bou...@univ-amu.fr  >
>
>
>
>
>Le 6 déc. 2017 à 18:54, Lorenzo Paulatto > a écrit :
>
>Hello,
>can you try with a much higher cutoff (100 Ry or more) and see
>if the lattice parameter improves? I've noticed that sometimes
>pslibrary pseudos are much a harder than they look, especially
>when converging stress
>
>Cheers
>
>--
>Lorenzo Paulatto
>Written on a virtual keyboard with real fingers
>
>On Dec 6, 2017 18:32, "Pascal Boulet"
>mailto:pascal.bou...@univ-amu.fr>>
>wrote:
>
>Dear all,
>
>We are working on some In-containing semiconductors
>M(1-x)In(x)L. M is supposed to be a smaller atom than In.
>We are facing the problem that when we vary x from 0 to 1
>the cell parameters is decreasing instead of increasing.
>Although this may happen, it should not be the case here
>since ‘pure’ ML has a smaller cell parameter than ‘pure’ InL.
>
>We have run some calculations on crystal indium using the
>PSL library pseudo potentials (both PAW and USPP). one of
>the cal

Re: [Pw_forum] Pseudopotential for indium

[Pascal Boulet]

Dear Nicola,

You are right I also noticed that the ‘pseudo' state energies match very well 
the AE ones. 

Regarding the alloys Vegard’s law should hold according to experimental data. 
We are indeed using supercells.

I am currently running tests on pure indium. As mentioned by Paolo, the mass is 
irrelevant in the results for static calculations (as expected!). I have 
preliminary results with relativistic+SO calculation that are a bit better:
3.0786 x 3.0786 x 5.0095

Recall: 
exp.: 3.2449 x 3.2449 x 4.9420
previous calc.: 3.2168 x 3.2168 x 5.3095

This is obtained with Ecut=50 Ry Ecutrho=500 Ry, 8x8x8 kpts=40 kpts
With these parameters c improves substantially (1.4% off) but a and c worsen a 
bit (5% off).

I am running a test with more kpts first. In a second step I will increase Ecut 
and Ecutrho and will report to the forum.

Pascal







Pascal Boulet
—
Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY
Aix-Marseille University - ST JEROME - Avenue Escadrille Normandie Niemen - 
F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos - Email : 
pascal.bou...@univ-amu.fr




Le 6 déc. 2017 à 23:24, Nicola Marzari  a écrit :

> 
> Dear Pascal,
> 
> 
> the comparison with all-electron calculations looks good to me - see
> here for tests and for the other pseudos:
> http://materialscloud.org/sssp/results/In_conv_patt.png
> 
> Comparing with expts is more delicate -  c/a with PBE is
> quite a bit off e.g. in ferroelectric perovskites.
> 
> Re the alloy, how are you constructing the intermediate concentrations?
> Supercells? (Vegard law should hold)
> 
> nicola
> 
> On 06/12/2017 23:03, Paolo Giannozzi wrote:
>> You mean: the value 49.0 here?
>> ATOMIC_SPECIES
>> In 49.0 In.pbe-dn-kjpaw_psl.1.0.0.UPF
>> Iit is used only by molecular dynamics, not by structural optimization.
>> 
>> I don't remember In to be an especially nasty element, at least for 
>> simple III-V compounds like InAs. I would examine the effect of a denser 
>> k-point grid, and of spin-orbit
>> 
>> Paolo
>> 
>> 
>> On Wed, Dec 6, 2017 at 10:46 PM, Saif Ullah > > wrote:
>> 
>>Dear Boulet,
>> 
>>I think I found where the error is. You are using the atomic number
>>of In instead of its atomic mass.
>> 
>>Regards
>>Saif
>>Department of physics, UFJF, Brazil
>> 
>> 
>> 
>>On Wed, Dec 6, 2017 at 6:45 PM, Pascal Boulet
>>mailto:pascal.bou...@univ-amu.fr>> wrote:
>> 
>>Thanks Lorenzo for the suggestion. I have tried with Ecut=120 Ry
>>and Ecutrho=1200 Ry. I get a slightly better result (but c is
>>still very bad):
>>3.2168 x 3.2168 x 5.3095
>> 
>>as compared with:
>>exp.: 3.2449 x 3.2449 x 4.9420 angström
>>previous calc.: 3.2715 x 3.2715 x 5.4541 angström
>> 
>> 
>>Best,
>> 
>>Pascal Boulet
>>—
>>/Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY/
>>Aix-Marseille University - ST JEROME - Avenue Escadrille
>>Normandie Niemen - F-13013 Marseille - FRANCE
>>Tél: +33(0)4 13 55 18 10  - Fax
>>: +33(0)4 13 55 18 50 
>>Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos
>> -
>>Email : pascal.bou...@univ-amu.fr 
>> 
>> 
>> 
>> 
>>Le 6 déc. 2017 à 18:54, Lorenzo Paulatto >> a écrit :
>> 
>>>Hello,
>>>can you try with a much higher cutoff (100 Ry or more) and see
>>>if the lattice parameter improves? I've noticed that sometimes
>>>pslibrary pseudos are much a harder than they look, especially
>>>when converging stress
>>> 
>>>Cheers
>>> 
>>>-- 
>>>Lorenzo Paulatto
>>>Written on a virtual keyboard with real fingers
>>> 
>>>On Dec 6, 2017 18:32, "Pascal Boulet"
>>>mailto:pascal.bou...@univ-amu.fr>>
>>>wrote:
>>> 
>>>Dear all,
>>> 
>>>We are working on some In-containing semiconductors
>>>M(1-x)In(x)L. M is supposed to be a smaller atom than In.
>>>We are facing the problem that when we vary x from 0 to 1
>>>the cell parameters is decreasing instead of increasing.
>>>Although this may happen, it should not be the case here
>>>since ‘pure’ ML has a smaller cell parameter than ‘pure’ InL.
>>> 
>>>We have run some calculations on crystal indium using the
>>>PSL library pseudo potentials (both PAW and USPP). one of
>>>the calculated cell parameters are miles away from the
>>>experimental ones:
>>>exp.: 3.2449 x 3.2449 x 4.9420 angström
>>>calc.: 3.2715 x 3.2715 x 5.4541 angström
>>> 
>>>Does anyone have tested the In pseudo potentials of the

Re: [Pw_forum] Pseudopotential for indium

[Paolo Giannozzi]

On Wed, Dec 6, 2017 at 11:28 PM, Saif Ullah  wrote:

Yes, I think 114.818d0 should be used instead of 49.0. I'm pretty much sure
> that this may be the reason (or one of the reasons)
>

I am pretty much sure of the opposite


> Once, I used the atomic mass of B for Be and I faced this kind of weird
> situation.
>
> Anyway, I'm running the same geometry with 8x8x6 kpoints.
>
> Thanks
>
> On Wed, Dec 6, 2017 at 8:03 PM, Paolo Giannozzi 
> wrote:
>
>> You mean: the value 49.0 here?
>> ATOMIC_SPECIES
>> In 49.0 In.pbe-dn-kjpaw_psl.1.0.0.UPF
>> Iit is used only by molecular dynamics, not by structural optimization.
>>
>> I don't remember In to be an especially nasty element, at least for
>> simple III-V compounds like InAs. I would examine the effect of a denser
>> k-point grid, and of spin-orbit
>>
>> Paolo
>>
>>
>> On Wed, Dec 6, 2017 at 10:46 PM, Saif Ullah 
>> wrote:
>>
>>> Dear Boulet,
>>>
>>> I think I found where the error is. You are using the atomic number of
>>> In instead of its atomic mass.
>>>
>>> Regards
>>> Saif
>>> Department of physics, UFJF, Brazil
>>>
>>>
>>>
>>> On Wed, Dec 6, 2017 at 6:45 PM, Pascal Boulet >> > wrote:
>>>
 Thanks Lorenzo for the suggestion. I have tried with Ecut=120 Ry and
 Ecutrho=1200 Ry. I get a slightly better result (but c is still very bad):
 3.2168 x 3.2168 x 5.3095

 as compared with:
 exp.: 3.2449 x 3.2449 x 4.9420 angström
 previous calc.: 3.2715 x 3.2715 x 5.4541 angström


 Best,

 Pascal Boulet
 —
 *Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY*
 Aix-Marseille University - ST JEROME - Avenue Escadrille Normandie
 Niemen - F-13013 Marseille - FRANCE
 Tél: +33(0)4 13 55 18 10 <+33%204%2013%2055%2018%2010> - Fax : +33(0)4
 13 55 18 50 <+33%204%2013%2055%2018%2050>
 Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos -
 Email : pascal.bou...@univ-amu.fr




 Le 6 déc. 2017 à 18:54, Lorenzo Paulatto  a écrit :

 Hello,
 can you try with a much higher cutoff (100 Ry or more) and see if the
 lattice parameter improves? I've noticed that sometimes pslibrary pseudos
 are much a harder than they look, especially when converging stress

 Cheers

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

 On Dec 6, 2017 18:32, "Pascal Boulet" 
 wrote:

 Dear all,

 We are working on some In-containing semiconductors M(1-x)In(x)L. M is
 supposed to be a smaller atom than In. We are facing the problem that when
 we vary x from 0 to 1 the cell parameters is decreasing instead of
 increasing. Although this may happen, it should not be the case here since
 ‘pure’ ML has a smaller cell parameter than ‘pure’ InL.

 We have run some calculations on crystal indium using the PSL library
 pseudo potentials (both PAW and USPP). one of the calculated cell
 parameters are miles away from the experimental ones:
 exp.: 3.2449 x 3.2449 x 4.9420 angström
 calc.: 3.2715 x 3.2715 x 5.4541 angström

 Does anyone have tested the In pseudo potentials of the PSL library or
 faced this problem with indium?

 Thank you for your help and time.

 Best regards

 PS1. here are some information from the input file:

  calculation= 'vc-relax’,
   etot_conv_thr  = 1d-7,
   forc_conv_thr  = 5d-5,
   ibrav  = 0,
nat= 2,
   ntyp   = 1,
   ecutwfc= 45.d0,
   ecutrho= 450.d0,
   nbnd = 18
 &ELECTRONS
   conv_thr   = 1d-8,
 &CELL
   press_conv_thr = 0.01d0,
   cell_factor= 1.5,
 ATOMIC_SPECIES
 In 49.0 In.pbe-dn-kjpaw_psl.1.0.0.UPF
 K_POINTS automatic
 8 8 4 1 1 1
 CELL_PARAMETERS angstroms
 3.2449 0. 0.
 0. 3.2449 0.
 0. 0. 4.9420
 ATOMIC_POSITIONS crystal
 In   0.0.0.
 In   0.50000.50000.5000

 PS2. And some from the output:

 bfgs converged in  18 scf cycles and  15 bfgs steps
  (criteria: energy <  1.0E-07 Ry, force <  5.0E-05Ry/Bohr, cell <
  1.0E-02kbar)
 CELL_PARAMETERS (angstrom)
3.271466870   0.0   0.0
0.0   3.271466870   0.0
0.0   0.0   5.454067219
 !total energy  =-821.46750731 Ry
 total   stress  (Ry/bohr**3)   (kbar) P=0.30

 Pascal Boulet
 —
 *Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY*
 Aix-Marseille University - ST JEROME - Avenue Escadrille Normandie
 Niemen - F-13013 Marseille - FRANCE
 Tél: +33(0)4 13 55 18 10 <04%2013%2055%2018%2010> - Fax : +33(0)4 13
 55 18 50 <04%2013%2055%2018%2050>
 Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos -

Re: [Pw_forum] Pseudopotential for indium

[Saif Ullah]

Yes, I think 114.818d0 should be used instead of 49.0. I'm pretty much sure
that this may be the reason (or one of the reasons). Once, I used the
atomic mass of B for Be and I faced this kind of weird situation.

Anyway, I'm running the same geometry with 8x8x6 kpoints.

Thanks

On Wed, Dec 6, 2017 at 8:03 PM, Paolo Giannozzi 
wrote:

> You mean: the value 49.0 here?
> ATOMIC_SPECIES
> In 49.0 In.pbe-dn-kjpaw_psl.1.0.0.UPF
> Iit is used only by molecular dynamics, not by structural optimization.
>
> I don't remember In to be an especially nasty element, at least for simple
> III-V compounds like InAs. I would examine the effect of a denser k-point
> grid, and of spin-orbit
>
> Paolo
>
>
> On Wed, Dec 6, 2017 at 10:46 PM, Saif Ullah  wrote:
>
>> Dear Boulet,
>>
>> I think I found where the error is. You are using the atomic number of In
>> instead of its atomic mass.
>>
>> Regards
>> Saif
>> Department of physics, UFJF, Brazil
>>
>>
>>
>> On Wed, Dec 6, 2017 at 6:45 PM, Pascal Boulet 
>> wrote:
>>
>>> Thanks Lorenzo for the suggestion. I have tried with Ecut=120 Ry and
>>> Ecutrho=1200 Ry. I get a slightly better result (but c is still very bad):
>>> 3.2168 x 3.2168 x 5.3095
>>>
>>> as compared with:
>>> exp.: 3.2449 x 3.2449 x 4.9420 angström
>>> previous calc.: 3.2715 x 3.2715 x 5.4541 angström
>>>
>>>
>>> Best,
>>>
>>> Pascal Boulet
>>> —
>>> *Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY*
>>> Aix-Marseille University - ST JEROME - Avenue Escadrille Normandie
>>> Niemen - F-13013 Marseille - FRANCE
>>> Tél: +33(0)4 13 55 18 10 <+33%204%2013%2055%2018%2010> - Fax : +33(0)4
>>> 13 55 18 50 <+33%204%2013%2055%2018%2050>
>>> Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos -
>>> Email : pascal.bou...@univ-amu.fr
>>>
>>>
>>>
>>>
>>> Le 6 déc. 2017 à 18:54, Lorenzo Paulatto  a écrit :
>>>
>>> Hello,
>>> can you try with a much higher cutoff (100 Ry or more) and see if the
>>> lattice parameter improves? I've noticed that sometimes pslibrary pseudos
>>> are much a harder than they look, especially when converging stress
>>>
>>> Cheers
>>>
>>> --
>>> Lorenzo Paulatto
>>> Written on a virtual keyboard with real fingers
>>>
>>> On Dec 6, 2017 18:32, "Pascal Boulet"  wrote:
>>>
>>> Dear all,
>>>
>>> We are working on some In-containing semiconductors M(1-x)In(x)L. M is
>>> supposed to be a smaller atom than In. We are facing the problem that when
>>> we vary x from 0 to 1 the cell parameters is decreasing instead of
>>> increasing. Although this may happen, it should not be the case here since
>>> ‘pure’ ML has a smaller cell parameter than ‘pure’ InL.
>>>
>>> We have run some calculations on crystal indium using the PSL library
>>> pseudo potentials (both PAW and USPP). one of the calculated cell
>>> parameters are miles away from the experimental ones:
>>> exp.: 3.2449 x 3.2449 x 4.9420 angström
>>> calc.: 3.2715 x 3.2715 x 5.4541 angström
>>>
>>> Does anyone have tested the In pseudo potentials of the PSL library or
>>> faced this problem with indium?
>>>
>>> Thank you for your help and time.
>>>
>>> Best regards
>>>
>>> PS1. here are some information from the input file:
>>>
>>>  calculation= 'vc-relax’,
>>>   etot_conv_thr  = 1d-7,
>>>   forc_conv_thr  = 5d-5,
>>>   ibrav  = 0,
>>>nat= 2,
>>>   ntyp   = 1,
>>>   ecutwfc= 45.d0,
>>>   ecutrho= 450.d0,
>>>   nbnd = 18
>>> &ELECTRONS
>>>   conv_thr   = 1d-8,
>>> &CELL
>>>   press_conv_thr = 0.01d0,
>>>   cell_factor= 1.5,
>>> ATOMIC_SPECIES
>>> In 49.0 In.pbe-dn-kjpaw_psl.1.0.0.UPF
>>> K_POINTS automatic
>>> 8 8 4 1 1 1
>>> CELL_PARAMETERS angstroms
>>> 3.2449 0. 0.
>>> 0. 3.2449 0.
>>> 0. 0. 4.9420
>>> ATOMIC_POSITIONS crystal
>>> In   0.0.0.
>>> In   0.50000.50000.5000
>>>
>>> PS2. And some from the output:
>>>
>>> bfgs converged in  18 scf cycles and  15 bfgs steps
>>>  (criteria: energy <  1.0E-07 Ry, force <  5.0E-05Ry/Bohr, cell <
>>>  1.0E-02kbar)
>>> CELL_PARAMETERS (angstrom)
>>>3.271466870   0.0   0.0
>>>0.0   3.271466870   0.0
>>>0.0   0.0   5.454067219
>>> !total energy  =-821.46750731 Ry
>>> total   stress  (Ry/bohr**3)   (kbar) P=0.30
>>>
>>> Pascal Boulet
>>> —
>>> *Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY*
>>> Aix-Marseille University - ST JEROME - Avenue Escadrille Normandie
>>> Niemen - F-13013 Marseille - FRANCE
>>> Tél: +33(0)4 13 55 18 10 <04%2013%2055%2018%2010> - Fax : +33(0)4 13 55
>>> 18 50 <04%2013%2055%2018%2050>
>>> Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos -
>>> Email : pascal.bou...@univ-amu.fr
>>>
>>>
>>>
>>>
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>>
>>> ___

Re: [Pw_forum] Pseudopotential for indium

[Nicola Marzari]

Dear Pascal,


the comparison with all-electron calculations looks good to me - see
here for tests and for the other pseudos:
http://materialscloud.org/sssp/results/In_conv_patt.png

Comparing with expts is more delicate -  c/a with PBE is
quite a bit off e.g. in ferroelectric perovskites.

Re the alloy, how are you constructing the intermediate concentrations?
Supercells? (Vegard law should hold)

nicola

On 06/12/2017 23:03, Paolo Giannozzi wrote:
> You mean: the value 49.0 here?
> ATOMIC_SPECIES
> In 49.0 In.pbe-dn-kjpaw_psl.1.0.0.UPF
> Iit is used only by molecular dynamics, not by structural optimization.
> 
> I don't remember In to be an especially nasty element, at least for 
> simple III-V compounds like InAs. I would examine the effect of a denser 
> k-point grid, and of spin-orbit
> 
> Paolo
> 
> 
> On Wed, Dec 6, 2017 at 10:46 PM, Saif Ullah  > wrote:
> 
> Dear Boulet,
> 
> I think I found where the error is. You are using the atomic number
> of In instead of its atomic mass.
> 
> Regards
> Saif
> Department of physics, UFJF, Brazil
> 
> 
> 
> On Wed, Dec 6, 2017 at 6:45 PM, Pascal Boulet
> mailto:pascal.bou...@univ-amu.fr>> wrote:
> 
> Thanks Lorenzo for the suggestion. I have tried with Ecut=120 Ry
> and Ecutrho=1200 Ry. I get a slightly better result (but c is
> still very bad):
> 3.2168 x 3.2168 x 5.3095
> 
> as compared with:
> exp.: 3.2449 x 3.2449 x 4.9420 angström
> previous calc.: 3.2715 x 3.2715 x 5.4541 angström
> 
> 
> Best,
> 
> Pascal Boulet
> —
> /Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY/
> Aix-Marseille University - ST JEROME - Avenue Escadrille
> Normandie Niemen - F-13013 Marseille - FRANCE
> Tél: +33(0)4 13 55 18 10  - Fax
> : +33(0)4 13 55 18 50 
> Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos
>  -
> Email : pascal.bou...@univ-amu.fr 
> 
> 
> 
> 
> Le 6 déc. 2017 à 18:54, Lorenzo Paulatto  > a écrit :
> 
>> Hello,
>> can you try with a much higher cutoff (100 Ry or more) and see
>> if the lattice parameter improves? I've noticed that sometimes
>> pslibrary pseudos are much a harder than they look, especially
>> when converging stress
>>
>> Cheers
>>
>> -- 
>> Lorenzo Paulatto
>> Written on a virtual keyboard with real fingers
>>
>> On Dec 6, 2017 18:32, "Pascal Boulet"
>> mailto:pascal.bou...@univ-amu.fr>>
>> wrote:
>>
>> Dear all,
>>
>> We are working on some In-containing semiconductors
>> M(1-x)In(x)L. M is supposed to be a smaller atom than In.
>> We are facing the problem that when we vary x from 0 to 1
>> the cell parameters is decreasing instead of increasing.
>> Although this may happen, it should not be the case here
>> since ‘pure’ ML has a smaller cell parameter than ‘pure’ InL.
>>
>> We have run some calculations on crystal indium using the
>> PSL library pseudo potentials (both PAW and USPP). one of
>> the calculated cell parameters are miles away from the
>> experimental ones:
>> exp.: 3.2449 x 3.2449 x 4.9420 angström
>> calc.: 3.2715 x 3.2715 x 5.4541 angström
>>
>> Does anyone have tested the In pseudo potentials of the
>> PSL library or faced this problem with indium?
>>
>> Thank you for your help and time.
>>
>> Best regards
>>
>> PS1. here are some information from the input file:
>>
>>  calculation    = 'vc-relax’,
>>   etot_conv_thr  = 1d-7,
>>   forc_conv_thr  = 5d-5,
>>   ibrav          = 0,
>>    nat            = 2,
>>   ntyp           = 1,
>>   ecutwfc        = 45.d0,
>>   ecutrho        = 450.d0,
>>   nbnd = 18
>> &ELECTRONS
>>   conv_thr       = 1d-8,
>> &CELL
>>   press_conv_thr = 0.01d0,
>>   cell_factor    = 1.5,
>> ATOMIC_SPECIES
>> In 49.0 In.pbe-dn-kjpaw_psl.1.0.0.UPF
>> K_POINTS automatic
>> 8 8 4 1 1 1
>> CELL_PARAMETERS angstroms
>> 3.2449 0. 0.
>> 0. 3.2449 0.
>> 0. 0. 4.9420
>> ATOMIC_POSITIONS crystal
>>     In           0.    0.    0.
>>     In           0.5000    0.5000    0.5000
>>
>> PS2. And some from the output:
>>
>>     bfgs converged in  18 scf cycles and  15 bfgs steps
>>      (cri

Re: [Pw_forum] Pseudopotential for indium

[Mahmoud Payami Shabestari]

Maybe it is not a good transferable one for your system.
M. Payami


Thanks Lorenzo for the suggestion. I have tried with Ecut=120 Ry and 
Ecutrho=1200 Ry. I get a slightly better result (but c is still very bad):
3.2168 x 3.2168 x 5.3095

as compared with:
exp.: 3.2449 x 3.2449 x 4.9420 angström
previous calc.: 3.2715 x 3.2715 x 5.4541 angström


Best,
Pascal Boulet
—
Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY
Aix-Marseille University -ST JEROME - Avenue Escadrille Normandie Niemen - 
F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site :http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos 
[http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos]- Email 
:pascal.bou...@univ-amu.fr [mailto:pascal.bou...@univ-amu.fr]

Le 6 déc. 2017 à 18:54, Lorenzo Paulatto mailto:paul...@gmail.com]> a écrit :

Hello, 
can you try with a much higher cutoff (100 Ry or more) and see if the 
lattice parameter improves? I've noticed that sometimes pslibrary pseudos 
are much a harder than they look, especially when converging stress

Cheers 


--
Lorenzo Paulatto
Written on a virtual keyboard with real fingers
On Dec 6, 2017 18:32, "Pascal Boulet" mailto:pascal.bou...@univ-amu.fr]> wrote:
Dear all,

We are working on some In-containing semiconductors M(1-x)In(x)L. M is 
supposed to be a smaller atom than In. We are facing the problem that when 
we vary x from 0 to 1 the cell parameters is decreasing instead of 
increasing. Although this may happen, it should not be the case here since 
‘pure’ ML has a smaller cell parameter than ‘pure’ InL.

We have run some calculations on crystal indium using the PSL library pseudo 
potentials (both PAW and USPP). one of the calculated cell parameters are 
miles away from the experimental ones:
exp.: 3.2449 x 3.2449 x 4.9420 angström
calc.: 3.2715 x 3.2715 x 5.4541 angström

Does anyone have tested the In pseudo potentials of the PSL library or faced 
this problem with indium?

Thank you for your help and time.

Best regards

PS1. here are some information from the input file:

calculation= 'vc-relax’,
etot_conv_thr  = 1d-7,
forc_conv_thr  = 5d-5,
ibrav  = 0,
nat= 2,
ntyp   = 1,
ecutwfc= 45.d0,
ecutrho= 450.d0,
nbnd = 18
&ELECTRONS
conv_thr   = 1d-8,
&CELL
press_conv_thr = 0.01d0,
cell_factor= 1.5,
ATOMIC_SPECIES
In 49.0 In.pbe-dn-kjpaw_psl.1.0.0.UPF
K_POINTS automatic
8 8 4 1 1 1
CELL_PARAMETERS angstroms
3.2449 0. 0.
0. 3.2449 0.
0. 0. 4.9420
ATOMIC_POSITIONS crystal
In   0.0.0.
In   0.50000.50000.5000

PS2. And some from the output:

bfgs converged in  18 scf cycles and  15 bfgs steps
(criteria: energy <  1.0E-07 Ry, force <  5.0E-05Ry/Bohr, cell <  
1.0E-02kbar)
CELL_PARAMETERS (angstrom)
3.271466870   0.0   0.0
0.0   3.271466870   0.0
0.0   0.0   5.454067219
!total energy  =-821.46750731 Ry
total   stress  (Ry/bohr**3)   (kbar) P=0.30

Pascal Boulet
—
Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY
Aix-Marseille University -ST JEROME - Avenue Escadrille Normandie Niemen - 
F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 [tel:04%2013%2055%2018%2010] - Fax : +33(0)4 13 55 
18 50 [tel:04%2013%2055%2018%2050]
Site :http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos 
[http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos]- Email 
:pascal.bou...@univ-amu.fr [mailto:pascal.bou...@univ-amu.fr]
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Re: [Pw_forum] Pseudopotential for indium

[Paolo Giannozzi]

You mean: the value 49.0 here?
ATOMIC_SPECIES
In 49.0 In.pbe-dn-kjpaw_psl.1.0.0.UPF
Iit is used only by molecular dynamics, not by structural optimization.

I don't remember In to be an especially nasty element, at least for simple
III-V compounds like InAs. I would examine the effect of a denser k-point
grid, and of spin-orbit

Paolo


On Wed, Dec 6, 2017 at 10:46 PM, Saif Ullah  wrote:

> Dear Boulet,
>
> I think I found where the error is. You are using the atomic number of In
> instead of its atomic mass.
>
> Regards
> Saif
> Department of physics, UFJF, Brazil
>
>
>
> On Wed, Dec 6, 2017 at 6:45 PM, Pascal Boulet 
> wrote:
>
>> Thanks Lorenzo for the suggestion. I have tried with Ecut=120 Ry and
>> Ecutrho=1200 Ry. I get a slightly better result (but c is still very bad):
>> 3.2168 x 3.2168 x 5.3095
>>
>> as compared with:
>> exp.: 3.2449 x 3.2449 x 4.9420 angström
>> previous calc.: 3.2715 x 3.2715 x 5.4541 angström
>>
>>
>> Best,
>>
>> Pascal Boulet
>> —
>> *Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY*
>> Aix-Marseille University - ST JEROME - Avenue Escadrille Normandie
>> Niemen - F-13013 Marseille - FRANCE
>> Tél: +33(0)4 13 55 18 10 <+33%204%2013%2055%2018%2010> - Fax : +33(0)4
>> 13 55 18 50 <+33%204%2013%2055%2018%2050>
>> Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos -
>> Email : pascal.bou...@univ-amu.fr
>>
>>
>>
>>
>> Le 6 déc. 2017 à 18:54, Lorenzo Paulatto  a écrit :
>>
>> Hello,
>> can you try with a much higher cutoff (100 Ry or more) and see if the
>> lattice parameter improves? I've noticed that sometimes pslibrary pseudos
>> are much a harder than they look, especially when converging stress
>>
>> Cheers
>>
>> --
>> Lorenzo Paulatto
>> Written on a virtual keyboard with real fingers
>>
>> On Dec 6, 2017 18:32, "Pascal Boulet"  wrote:
>>
>> Dear all,
>>
>> We are working on some In-containing semiconductors M(1-x)In(x)L. M is
>> supposed to be a smaller atom than In. We are facing the problem that when
>> we vary x from 0 to 1 the cell parameters is decreasing instead of
>> increasing. Although this may happen, it should not be the case here since
>> ‘pure’ ML has a smaller cell parameter than ‘pure’ InL.
>>
>> We have run some calculations on crystal indium using the PSL library
>> pseudo potentials (both PAW and USPP). one of the calculated cell
>> parameters are miles away from the experimental ones:
>> exp.: 3.2449 x 3.2449 x 4.9420 angström
>> calc.: 3.2715 x 3.2715 x 5.4541 angström
>>
>> Does anyone have tested the In pseudo potentials of the PSL library or
>> faced this problem with indium?
>>
>> Thank you for your help and time.
>>
>> Best regards
>>
>> PS1. here are some information from the input file:
>>
>>  calculation= 'vc-relax’,
>>   etot_conv_thr  = 1d-7,
>>   forc_conv_thr  = 5d-5,
>>   ibrav  = 0,
>>nat= 2,
>>   ntyp   = 1,
>>   ecutwfc= 45.d0,
>>   ecutrho= 450.d0,
>>   nbnd = 18
>> &ELECTRONS
>>   conv_thr   = 1d-8,
>> &CELL
>>   press_conv_thr = 0.01d0,
>>   cell_factor= 1.5,
>> ATOMIC_SPECIES
>> In 49.0 In.pbe-dn-kjpaw_psl.1.0.0.UPF
>> K_POINTS automatic
>> 8 8 4 1 1 1
>> CELL_PARAMETERS angstroms
>> 3.2449 0. 0.
>> 0. 3.2449 0.
>> 0. 0. 4.9420
>> ATOMIC_POSITIONS crystal
>> In   0.0.0.
>> In   0.50000.50000.5000
>>
>> PS2. And some from the output:
>>
>> bfgs converged in  18 scf cycles and  15 bfgs steps
>>  (criteria: energy <  1.0E-07 Ry, force <  5.0E-05Ry/Bohr, cell <
>>  1.0E-02kbar)
>> CELL_PARAMETERS (angstrom)
>>3.271466870   0.0   0.0
>>0.0   3.271466870   0.0
>>0.0   0.0   5.454067219
>> !total energy  =-821.46750731 Ry
>> total   stress  (Ry/bohr**3)   (kbar) P=0.30
>>
>> Pascal Boulet
>> —
>> *Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY*
>> Aix-Marseille University - ST JEROME - Avenue Escadrille Normandie
>> Niemen - F-13013 Marseille - FRANCE
>> Tél: +33(0)4 13 55 18 10 <04%2013%2055%2018%2010> - Fax : +33(0)4 13 55
>> 18 50 <04%2013%2055%2018%2050>
>> Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos -
>> Email : pascal.bou...@univ-amu.fr
>>
>>
>>
>>
>>
>> ___
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>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle

Re: [Pw_forum] Pseudopotential for indium

[Saif Ullah]

Dear Boulet,

I think I found where the error is. You are using the atomic number of In
instead of its atomic mass.

Regards
Saif
Department of physics, UFJF, Brazil



On Wed, Dec 6, 2017 at 6:45 PM, Pascal Boulet 
wrote:

> Thanks Lorenzo for the suggestion. I have tried with Ecut=120 Ry and
> Ecutrho=1200 Ry. I get a slightly better result (but c is still very bad):
> 3.2168 x 3.2168 x 5.3095
>
> as compared with:
> exp.: 3.2449 x 3.2449 x 4.9420 angström
> previous calc.: 3.2715 x 3.2715 x 5.4541 angström
>
>
> Best,
>
> Pascal Boulet
> —
> *Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY*
> Aix-Marseille University - ST JEROME - Avenue Escadrille Normandie Niemen
> - F-13013 Marseille - FRANCE
> Tél: +33(0)4 13 55 18 10 <+33%204%2013%2055%2018%2010> - Fax : +33(0)4 13
> 55 18 50 <+33%204%2013%2055%2018%2050>
> Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos - Email :
> pascal.bou...@univ-amu.fr
>
>
>
>
> Le 6 déc. 2017 à 18:54, Lorenzo Paulatto  a écrit :
>
> Hello,
> can you try with a much higher cutoff (100 Ry or more) and see if the
> lattice parameter improves? I've noticed that sometimes pslibrary pseudos
> are much a harder than they look, especially when converging stress
>
> Cheers
>
> --
> Lorenzo Paulatto
> Written on a virtual keyboard with real fingers
>
> On Dec 6, 2017 18:32, "Pascal Boulet"  wrote:
>
> Dear all,
>
> We are working on some In-containing semiconductors M(1-x)In(x)L. M is
> supposed to be a smaller atom than In. We are facing the problem that when
> we vary x from 0 to 1 the cell parameters is decreasing instead of
> increasing. Although this may happen, it should not be the case here since
> ‘pure’ ML has a smaller cell parameter than ‘pure’ InL.
>
> We have run some calculations on crystal indium using the PSL library
> pseudo potentials (both PAW and USPP). one of the calculated cell
> parameters are miles away from the experimental ones:
> exp.: 3.2449 x 3.2449 x 4.9420 angström
> calc.: 3.2715 x 3.2715 x 5.4541 angström
>
> Does anyone have tested the In pseudo potentials of the PSL library or
> faced this problem with indium?
>
> Thank you for your help and time.
>
> Best regards
>
> PS1. here are some information from the input file:
>
>  calculation= 'vc-relax’,
>   etot_conv_thr  = 1d-7,
>   forc_conv_thr  = 5d-5,
>   ibrav  = 0,
>nat= 2,
>   ntyp   = 1,
>   ecutwfc= 45.d0,
>   ecutrho= 450.d0,
>   nbnd = 18
> &ELECTRONS
>   conv_thr   = 1d-8,
> &CELL
>   press_conv_thr = 0.01d0,
>   cell_factor= 1.5,
> ATOMIC_SPECIES
> In 49.0 In.pbe-dn-kjpaw_psl.1.0.0.UPF
> K_POINTS automatic
> 8 8 4 1 1 1
> CELL_PARAMETERS angstroms
> 3.2449 0. 0.
> 0. 3.2449 0.
> 0. 0. 4.9420
> ATOMIC_POSITIONS crystal
> In   0.0.0.
> In   0.50000.50000.5000
>
> PS2. And some from the output:
>
> bfgs converged in  18 scf cycles and  15 bfgs steps
>  (criteria: energy <  1.0E-07 Ry, force <  5.0E-05Ry/Bohr, cell <
>  1.0E-02kbar)
> CELL_PARAMETERS (angstrom)
>3.271466870   0.0   0.0
>0.0   3.271466870   0.0
>0.0   0.0   5.454067219
> !total energy  =-821.46750731 Ry
> total   stress  (Ry/bohr**3)   (kbar) P=0.30
>
> Pascal Boulet
> —
> *Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY*
> Aix-Marseille University - ST JEROME - Avenue Escadrille Normandie Niemen
> - F-13013 Marseille - FRANCE
> Tél: +33(0)4 13 55 18 10 <04%2013%2055%2018%2010> - Fax : +33(0)4 13 55
> 18 50 <04%2013%2055%2018%2050>
> Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos - Email :
> pascal.bou...@univ-amu.fr
>
>
>
>
>
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Re: [Pw_forum] Pseudopotential for indium

[Pascal Boulet]

The amazing thing is that I get more or less the same result with HGH NC 
pseudopotential of QE website library with Ecut=150 Ry and Ecutrho=600 Ry:
3.2213 x 3.2213 x 5.3194

Best,

Pascal Boulet
—
Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY
Aix-Marseille University - ST JEROME - Avenue Escadrille Normandie Niemen - 
F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos - Email : 
pascal.bou...@univ-amu.fr




Le 6 déc. 2017 à 18:54, Lorenzo Paulatto  a écrit :

> Hello, 
> can you try with a much higher cutoff (100 Ry or more) and see if the lattice 
> parameter improves? I've noticed that sometimes pslibrary pseudos are much a 
> harder than they look, especially when converging stress 
> 
> Cheers 
> 
> -- 
> Lorenzo Paulatto
> Written on a virtual keyboard with real fingers
> 
> On Dec 6, 2017 18:32, "Pascal Boulet"  wrote:
> Dear all,
> 
> We are working on some In-containing semiconductors M(1-x)In(x)L. M is 
> supposed to be a smaller atom than In. We are facing the problem that when we 
> vary x from 0 to 1 the cell parameters is decreasing instead of increasing. 
> Although this may happen, it should not be the case here since ‘pure’ ML has 
> a smaller cell parameter than ‘pure’ InL.
> 
> We have run some calculations on crystal indium using the PSL library pseudo 
> potentials (both PAW and USPP). one of the calculated cell parameters are 
> miles away from the experimental ones:
> exp.: 3.2449 x 3.2449 x 4.9420 angström
> calc.: 3.2715 x 3.2715 x 5.4541 angström
> 
> Does anyone have tested the In pseudo potentials of the PSL library or faced 
> this problem with indium?
> 
> Thank you for your help and time.
> 
> Best regards
> 
> PS1. here are some information from the input file:
> 
>  calculation= 'vc-relax’,
>   etot_conv_thr  = 1d-7,
>   forc_conv_thr  = 5d-5,
>   ibrav  = 0,
>nat= 2,
>   ntyp   = 1,
>   ecutwfc= 45.d0,
>   ecutrho= 450.d0,
>   nbnd = 18
> &ELECTRONS
>   conv_thr   = 1d-8,
> &CELL
>   press_conv_thr = 0.01d0,
>   cell_factor= 1.5,
> ATOMIC_SPECIES
> In 49.0 In.pbe-dn-kjpaw_psl.1.0.0.UPF
> K_POINTS automatic
> 8 8 4 1 1 1
> CELL_PARAMETERS angstroms
> 3.2449 0. 0.
> 0. 3.2449 0.
> 0. 0. 4.9420
> ATOMIC_POSITIONS crystal
> In   0.0.0.
> In   0.50000.50000.5000
> 
> PS2. And some from the output:
> 
> bfgs converged in  18 scf cycles and  15 bfgs steps
>  (criteria: energy <  1.0E-07 Ry, force <  5.0E-05Ry/Bohr, cell <  
> 1.0E-02kbar)
> CELL_PARAMETERS (angstrom)
>3.271466870   0.0   0.0
>0.0   3.271466870   0.0
>0.0   0.0   5.454067219
> !total energy  =-821.46750731 Ry
> total   stress  (Ry/bohr**3)   (kbar) P=0.30
> 
> Pascal Boulet
> —
> Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY
> Aix-Marseille University - ST JEROME - Avenue Escadrille Normandie Niemen - 
> F-13013 Marseille - FRANCE
> Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
> Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos - Email : 
> pascal.bou...@univ-amu.fr
> 
> 
> 
> 
> 
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Re: [Pw_forum] Pseudopotential for indium

[Pascal Boulet]

Thanks Lorenzo for the suggestion. I have tried with Ecut=120 Ry and 
Ecutrho=1200 Ry. I get a slightly better result (but c is still very bad):
3.2168 x 3.2168 x 5.3095

as compared with:
exp.: 3.2449 x 3.2449 x 4.9420 angström
previous calc.: 3.2715 x 3.2715 x 5.4541 angström


Best,

Pascal Boulet
—
Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY
Aix-Marseille University - ST JEROME - Avenue Escadrille Normandie Niemen - 
F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos - Email : 
pascal.bou...@univ-amu.fr




Le 6 déc. 2017 à 18:54, Lorenzo Paulatto  a écrit :

> Hello, 
> can you try with a much higher cutoff (100 Ry or more) and see if the lattice 
> parameter improves? I've noticed that sometimes pslibrary pseudos are much a 
> harder than they look, especially when converging stress 
> 
> Cheers 
> 
> -- 
> Lorenzo Paulatto
> Written on a virtual keyboard with real fingers
> 
> On Dec 6, 2017 18:32, "Pascal Boulet"  wrote:
> Dear all,
> 
> We are working on some In-containing semiconductors M(1-x)In(x)L. M is 
> supposed to be a smaller atom than In. We are facing the problem that when we 
> vary x from 0 to 1 the cell parameters is decreasing instead of increasing. 
> Although this may happen, it should not be the case here since ‘pure’ ML has 
> a smaller cell parameter than ‘pure’ InL.
> 
> We have run some calculations on crystal indium using the PSL library pseudo 
> potentials (both PAW and USPP). one of the calculated cell parameters are 
> miles away from the experimental ones:
> exp.: 3.2449 x 3.2449 x 4.9420 angström
> calc.: 3.2715 x 3.2715 x 5.4541 angström
> 
> Does anyone have tested the In pseudo potentials of the PSL library or faced 
> this problem with indium?
> 
> Thank you for your help and time.
> 
> Best regards
> 
> PS1. here are some information from the input file:
> 
>  calculation= 'vc-relax’,
>   etot_conv_thr  = 1d-7,
>   forc_conv_thr  = 5d-5,
>   ibrav  = 0,
>nat= 2,
>   ntyp   = 1,
>   ecutwfc= 45.d0,
>   ecutrho= 450.d0,
>   nbnd = 18
> &ELECTRONS
>   conv_thr   = 1d-8,
> &CELL
>   press_conv_thr = 0.01d0,
>   cell_factor= 1.5,
> ATOMIC_SPECIES
> In 49.0 In.pbe-dn-kjpaw_psl.1.0.0.UPF
> K_POINTS automatic
> 8 8 4 1 1 1
> CELL_PARAMETERS angstroms
> 3.2449 0. 0.
> 0. 3.2449 0.
> 0. 0. 4.9420
> ATOMIC_POSITIONS crystal
> In   0.0.0.
> In   0.50000.50000.5000
> 
> PS2. And some from the output:
> 
> bfgs converged in  18 scf cycles and  15 bfgs steps
>  (criteria: energy <  1.0E-07 Ry, force <  5.0E-05Ry/Bohr, cell <  
> 1.0E-02kbar)
> CELL_PARAMETERS (angstrom)
>3.271466870   0.0   0.0
>0.0   3.271466870   0.0
>0.0   0.0   5.454067219
> !total energy  =-821.46750731 Ry
> total   stress  (Ry/bohr**3)   (kbar) P=0.30
> 
> Pascal Boulet
> —
> Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY
> Aix-Marseille University - ST JEROME - Avenue Escadrille Normandie Niemen - 
> F-13013 Marseille - FRANCE
> Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
> Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos - Email : 
> pascal.bou...@univ-amu.fr
> 
> 
> 
> 
> 
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Re: [Pw_forum] Pseudopotential for indium

[Lorenzo Paulatto]

Hello,
can you try with a much higher cutoff (100 Ry or more) and see if the
lattice parameter improves? I've noticed that sometimes pslibrary pseudos
are much a harder than they look, especially when converging stress

Cheers

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

On Dec 6, 2017 18:32, "Pascal Boulet"  wrote:

Dear all,

We are working on some In-containing semiconductors M(1-x)In(x)L. M is
supposed to be a smaller atom than In. We are facing the problem that when
we vary x from 0 to 1 the cell parameters is decreasing instead of
increasing. Although this may happen, it should not be the case here since
‘pure’ ML has a smaller cell parameter than ‘pure’ InL.

We have run some calculations on crystal indium using the PSL library
pseudo potentials (both PAW and USPP). one of the calculated cell
parameters are miles away from the experimental ones:
exp.: 3.2449 x 3.2449 x 4.9420 angström
calc.: 3.2715 x 3.2715 x 5.4541 angström

Does anyone have tested the In pseudo potentials of the PSL library or
faced this problem with indium?

Thank you for your help and time.

Best regards

PS1. here are some information from the input file:

 calculation= 'vc-relax’,
  etot_conv_thr  = 1d-7,
  forc_conv_thr  = 5d-5,
  ibrav  = 0,
   nat= 2,
  ntyp   = 1,
  ecutwfc= 45.d0,
  ecutrho= 450.d0,
  nbnd = 18
&ELECTRONS
  conv_thr   = 1d-8,
&CELL
  press_conv_thr = 0.01d0,
  cell_factor= 1.5,
ATOMIC_SPECIES
In 49.0 In.pbe-dn-kjpaw_psl.1.0.0.UPF
K_POINTS automatic
8 8 4 1 1 1
CELL_PARAMETERS angstroms
3.2449 0. 0.
0. 3.2449 0.
0. 0. 4.9420
ATOMIC_POSITIONS crystal
In   0.0.0.
In   0.50000.50000.5000

PS2. And some from the output:

bfgs converged in  18 scf cycles and  15 bfgs steps
 (criteria: energy <  1.0E-07 Ry, force <  5.0E-05Ry/Bohr, cell <
 1.0E-02kbar)
CELL_PARAMETERS (angstrom)
   3.271466870   0.0   0.0
   0.0   3.271466870   0.0
   0.0   0.0   5.454067219
!total energy  =-821.46750731 Ry
total   stress  (Ry/bohr**3)   (kbar) P=0.30

Pascal Boulet
—
*Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY*
Aix-Marseille University - ST JEROME - Avenue Escadrille Normandie Niemen -
F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 <04%2013%2055%2018%2010> - Fax : +33(0)4 13 55 18
50 <04%2013%2055%2018%2050>
Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos - Email :
pascal.bou...@univ-amu.fr





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[Pw_forum] Pseudopotential for indium

[Pascal Boulet]

Dear all,

We are working on some In-containing semiconductors M(1-x)In(x)L. M is supposed 
to be a smaller atom than In. We are facing the problem that when we vary x 
from 0 to 1 the cell parameters is decreasing instead of increasing. Although 
this may happen, it should not be the case here since ‘pure’ ML has a smaller 
cell parameter than ‘pure’ InL.

We have run some calculations on crystal indium using the PSL library pseudo 
potentials (both PAW and USPP). one of the calculated cell parameters are miles 
away from the experimental ones:
exp.: 3.2449 x 3.2449 x 4.9420 angström
calc.: 3.2715 x 3.2715 x 5.4541 angström

Does anyone have tested the In pseudo potentials of the PSL library or faced 
this problem with indium?

Thank you for your help and time.

Best regards

PS1. here are some information from the input file:

 calculation= 'vc-relax’,
  etot_conv_thr  = 1d-7,
  forc_conv_thr  = 5d-5,
  ibrav  = 0,
   nat= 2,
  ntyp   = 1,
  ecutwfc= 45.d0,
  ecutrho= 450.d0,
  nbnd = 18
&ELECTRONS
  conv_thr   = 1d-8,
&CELL
  press_conv_thr = 0.01d0,
  cell_factor= 1.5,
ATOMIC_SPECIES
In 49.0 In.pbe-dn-kjpaw_psl.1.0.0.UPF
K_POINTS automatic
8 8 4 1 1 1
CELL_PARAMETERS angstroms
3.2449 0. 0.
0. 3.2449 0.
0. 0. 4.9420
ATOMIC_POSITIONS crystal
In   0.0.0.
In   0.50000.50000.5000

PS2. And some from the output:

bfgs converged in  18 scf cycles and  15 bfgs steps
 (criteria: energy <  1.0E-07 Ry, force <  5.0E-05Ry/Bohr, cell <  
1.0E-02kbar)
CELL_PARAMETERS (angstrom)
   3.271466870   0.0   0.0
   0.0   3.271466870   0.0
   0.0   0.0   5.454067219
!total energy  =-821.46750731 Ry
total   stress  (Ry/bohr**3)   (kbar) P=0.30

Pascal Boulet
—
Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY
Aix-Marseille University - ST JEROME - Avenue Escadrille Normandie Niemen - 
F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos - Email : 
pascal.bou...@univ-amu.fr




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Re: [Pw_forum] Pseudopotential in calculation of interatomic force constants.

[方子明]

Dear expert,
Thank you so much for helping me.
But can you tell me why many imaginary frequencies appears in my Gamma point 
calculation? And how to remove these imaginary frequencies?
These are my scf.in file, ph.in file and ph.out file. (I just use the 
experimental crystal parameters and do not optimize.)

Thank you again.
Best,
Ziming Fang.









在2017-11-10，Lorenzo Paulatto <paul...@gmail.com>写道:
-原始邮件-
发件人： Lorenzo Paulatto <paul...@gmail.com>
发件时间: 2017年11月10日 星期五
写道: [pw_forum@pwscf.org]
主题： Re: [Pw_forum] Pseudopotential in calculation of interatomic force 
constants.

在 2017-11-10 20:30:26，Lorenzo Paulatto  写道：

Thank you so much for helping me. But can you tell me why many imaginary 
frequencies appears in my Gamma point calculation? And how to remove these 
imaginary frequencies? These are my scf.in file, ph.in file and ph.out file. (I 
just use the experimental crystal parameters and do not optimize.)






scf.in
Description: Binary data


ph.in
Description: Binary data


ph.out
Description: Binary data
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Re: [Pw_forum] Pseudopotential in calculation of interatomic force constants.

[Lorenzo Paulatto]

On 10/11/17 05:38, 方子明 wrote:
> Does this 
> mean PAW can not be used as the pseudopotential to calculate IFC?

There is no reason for which a PAW pseudopotential cannot be used in a 
supercell. If your calculation does not converge, the reason is elsewhere.

> If 
> not, how can I achieve the convergence?

With the minimal amount of information you provide its impossible to say 
anything.

kind regards


-- 
Lorenzo Paulatto - Paris
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[Pw_forum] Pseudopotential in calculation of interatomic force constants.

[方子明]

Dear Experts,
I have calculated the IFC for a supercell of a bulk. However, when I chose the 
PAW pseudopotential, it appears that no convergence has been achieved. While 
for USPP, the convergence can be achieved. Does this mean PAW can not be used 
as the pseudopotential to calculate IFC? If not, how can I achieve the 
convergence?
Best,
ZimingFang




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Re: [Pw_forum] Pseudopotential generation of Silicon in [Ne] 3s2 3p2 3d0 configuration

[Ari P Seitsonen]

Dear Harshit Bharti,

  Indeed this is the standard procedure, the method of Don Hamann (PRB 
from 1990's) for unbound states. Do you need the orbital wave function 
somewhere else than in the DFT Hamiltonian? There the discontinuity does 
not matter, because i) the d channel is usually the local one for Si and 
thus the wave function is not used and ii) in the Kleinman-Bylander 
operator (V_l - V_local) |phi_l> the Delta V_l = (V_l - V_local) vanishes, 
or goes to zero, at the core radius, thus making the operator approach 
zero, and the discontinuity in phi_l does not matter.


Greetings from Lviv/Lemberg/Lwow/Lvov,

   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 Tue, 20 Jun 2017, harshit bharti wrote:


Dear all,

The pseudo wave function that I have produced of the 3d orbital in the above 
configuration has a sharp
spike in the plot.
My main objective is to remove this spike which I have been unable to do even 
upon varying the
parameters.

The input file is as follows:

&input
 
   iswitch=3,
   rlderiv=1.8,  
   rel=0,
   zed=14.0,
   config="[Ne] 3s2 3p2 3d0",
   dft='PBE',
/

&inputp

   lloc=2,
   pseudotype=1,
   file_pseudopw='Si.UPF',
   zval=4.0,
   tm=.true.,
  
 
/

3
3S 1 0 2.00 0.00 2.20 2.20
3P 2 1 2.00 0.00 2.20 2.20
3D 3 2 0.00 0.00 1.20 2.20

It would be a pleasure if anyone could look into this problem and give some 
suggestions.

Thanking You

Yours sincerely,
Harshit Bharti
Visvesvaraya National Institute of Technology,
Nagpur

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Re: [Pw_forum] Pseudopotential generation of Silicon in [Ne] 3s2 3p2 3d0 configuration

[harshit bharti]

Dear all,

The pseudo wave function that I have produced of the 3d orbital in the
above configuration has a sharp spike in the plot.
My main objective is to remove this spike which I have been unable to do
even upon varying the parameters.

The input file is as follows:

&input

   iswitch=3,
   rlderiv=1.8,
   rel=0,
   zed=14.0,
   config="[Ne] 3s2 3p2 3d0",
   dft='PBE',
/

&inputp

   lloc=2,
   pseudotype=1,
   file_pseudopw='Si.UPF',
   zval=4.0,
   tm=.true.,


/

3
3S 1 0 2.00 0.00 2.20 2.20
3P 2 1 2.00 0.00 2.20 2.20
3D 3 2 0.00 0.00 1.20 2.20

It would be a pleasure if anyone could look into this problem and give some
suggestions.

Thanking You

Yours sincerely,
Harshit Bharti
Visvesvaraya National Institute of Technology,
Nagpur
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Re: [Pw_forum] Pseudopotential generation of Silicon in [Ne] 3s2 3p2 3d0 configuration

[harshit bharti]

Dear all,

The pseudo wave function that I have produced of the 3d orbital in the
above configuration has a sharp spike in the plot.
My main objective is to remove this spike which I have been unable to do
even upon varying the parameters.

The input file is as follows:

&input

   iswitch=3,
   rlderiv=1.8,
   rel=0,
   zed=14.0,
   config="[Ne] 3s2 3p2 3d0",
   dft='PBE',
/

&inputp

   lloc=2,
   pseudotype=1,
   file_pseudopw='Si.UPF',
   zval=4.0,
   tm=.true.,


/

3
3S 1 0 2.00 0.00 2.20 2.20
3P 2 1 2.00 0.00 2.20 2.20
3D 3 2 0.00 0.00 1.20 2.20

It would be a pleasure if you could look into this problem and give some
suggestions.

Thanking You

Yours sincerely,
Harshit Bharti
Visvesvaraya National Institute of Technology,
Nagpur
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Re: [Pw_forum] Pseudopotential generation of Silicon in [Ne] 3s2 3p2 3d0 configuration

[Ari P Seitsonen]

Dear Harshit Bharti,

  What do you mean with "wrong pseudo potential for 3d orbital"? Please 
provide more information, about your input and why you say that the pseudo 
potential is "rong"? It is possible to generate a pseudo potential in the 
neutral or an ionised configuration; actually Si is one of the easiert 
elements to create a pseudo potential for.


Greetings,

   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 Fri, 16 Jun 2017, harshit bharti wrote:


Dear all,

SInce the last few days, I have been trying to produce pseudo wave function for 
Silicon in the ground
state. However, I am always getting wrong pseudopotential for 3d orbital.
I have found out via some research papers and books that the configuration used 
for Silicon is in
excited state.
It would be a pleasure if I could get more information about the ground state 
pseudopotential generation
of silicon especially the 3d orbital.

Thanking you

Yours sincerely,
Harshit Bharti
Visvesvaraya National Institute of Technology,
Nagpur

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[Pw_forum] Pseudopotential generation of Silicon in [Ne] 3s2 3p2 3d0 configuration

[harshit bharti]

Dear all,

SInce the last few days, I have been trying to produce pseudo wave function
for Silicon in the ground state. However, I am always getting wrong
pseudopotential for 3d orbital.
I have found out via some research papers and books that the configuration
used for Silicon is in excited state.
It would be a pleasure if I could get more information about the ground
state pseudopotential generation of silicon especially the 3d orbital.

Thanking you

Yours sincerely,
Harshit Bharti
Visvesvaraya National Institute of Technology,
Nagpur
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Re: [Pw_forum] PSEUDOPOTENTIAL CONVERTER

[dario rocca]

Dera Imani
if you have correctly chosen the upf format in the input file
the last step that you are missing is to run extract.sh to extract the
pseudopotential from the .out file
Best,
Dario Rocca

On Thu, Dec 1, 2016 at 4:46 PM, Himani Mishra  wrote:

> Dear sir,
>
> I have generated a fully relativistic pseudo potential using oncvpsp code
> and got results in the form of .out file format. Here I am facing problem
> as I am not able to convert my pseudopotential to .UPF format. Kindly help
> me with this.
>
> Regards,
> Himani Mishra
> RSE2016002
> IIIT Allahabad
>
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[Pw_forum] PSEUDOPOTENTIAL CONVERTER

[Himani Mishra]

Dear sir,

I have generated a fully relativistic pseudo potential using oncvpsp code
and got results in the form of .out file format. Here I am facing problem
as I am not able to convert my pseudopotential to .UPF format. Kindly help
me with this.

Regards,
Himani Mishra
RSE2016002
IIIT Allahabad
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Re: [Pw_forum] Pseudopotential

[stefano de gironcoli]

Dear Amir,

 in the  pslibrary project you can certainly find an US pseudo for Silicon.
 however Silicon is one of the least problematic elements and you 
probably don't need an US pseudo for it. The code can with no problem 
handle different pseudo types in the same run.

 best,

stefano

On 05/08/2016 02:27, Mofrad, Amir Mehdi (MU-Student) wrote:


Thank you for your reply but I haven't been able to find Ultrasoft LDA 
Vanderbilt type for Silicon there.



Best,


Amir M. Mofrad


*From:* pw_forum-boun...@pwscf.org  on 
behalf of Manu Hegde 

*Sent:* Thursday, August 4, 2016 1:19:53 PM
*To:* PWSCF Forum
*Subject:* Re: [Pw_forum] Pseudopotential
sorry the link is http://theossrv1.epfl.ch/Main/Pseudopotentials

On Thu, Aug 4, 2016 at 3:18 PM, Manu Hegde <mailto:mhe...@uwaterloo.ca>> wrote:


please check here.. download the zip file.


Manu
(University of Waterloo)

On Thu, Aug 4, 2016 at 1:12 PM, Mofrad, Amir Mehdi (MU-Student)
mailto:am...@mail.missouri.edu>> wrote:

Dear all,


I wanted to use Vanderbilt-type ultrasoft pseudopotential at
LDA level for both Si and O in my calculations. There is one
for oxygen but I couldn't find one for silicon. How can I find
one for silicon?


Best,


Amir M. Mofrad



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Re: [Pw_forum] Pseudopotential

[Mofrad, Amir Mehdi (MU-Student)]

Thank you for your reply but I haven't been able to find Ultrasoft LDA 
Vanderbilt type for Silicon there.


Best,


Amir M. Mofrad


From: pw_forum-boun...@pwscf.org  on behalf of Manu 
Hegde 
Sent: Thursday, August 4, 2016 1:19:53 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] Pseudopotential

sorry the link is http://theossrv1.epfl.ch/Main/Pseudopotentials

On Thu, Aug 4, 2016 at 3:18 PM, Manu Hegde 
mailto:mhe...@uwaterloo.ca>> wrote:
please check here.. download the zip file.


Manu
(University of Waterloo)

On Thu, Aug 4, 2016 at 1:12 PM, Mofrad, Amir Mehdi (MU-Student) 
mailto:am...@mail.missouri.edu>> wrote:

Dear all,

I wanted to use Vanderbilt-type ultrasoft pseudopotential at LDA level for both 
Si and O in my calculations. There is one for oxygen but I couldn't find one 
for silicon. How can I find one for silicon?


Best,


Amir M. Mofrad


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Re: [Pw_forum] Pseudopotential

[Manu Hegde]

sorry the link is http://theossrv1.epfl.ch/Main/Pseudopotentials

On Thu, Aug 4, 2016 at 3:18 PM, Manu Hegde  wrote:

> please check here.. download the zip file.
>
>
> Manu
> (University of Waterloo)
>
> On Thu, Aug 4, 2016 at 1:12 PM, Mofrad, Amir Mehdi (MU-Student) <
> am...@mail.missouri.edu> wrote:
>
>> Dear all,
>>
>>
>> I wanted to use Vanderbilt-type ultrasoft pseudopotential at LDA level
>> for both Si and O in my calculations. There is one for oxygen but I
>> couldn't find one for silicon. How can I find one for silicon?
>>
>>
>> Best,
>>
>>
>> Amir M. Mofrad
>>
>>
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>
>
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Re: [Pw_forum] Pseudopotential

[Manu Hegde]

please check here.. download the zip file.


Manu
(University of Waterloo)

On Thu, Aug 4, 2016 at 1:12 PM, Mofrad, Amir Mehdi (MU-Student) <
am...@mail.missouri.edu> wrote:

> Dear all,
>
>
> I wanted to use Vanderbilt-type ultrasoft pseudopotential at LDA level for
> both Si and O in my calculations. There is one for oxygen but I couldn't
> find one for silicon. How can I find one for silicon?
>
>
> Best,
>
>
> Amir M. Mofrad
>
>
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[Pw_forum] Pseudopotential

[Mofrad, Amir Mehdi (MU-Student)]

Dear all,

I wanted to use Vanderbilt-type ultrasoft pseudopotential at LDA level for both 
Si and O in my calculations. There is one for oxygen but I couldn't find one 
for silicon. How can I find one for silicon?


Best,


Amir M. Mofrad

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Re: [Pw_forum] Pseudopotential Doubt:Reg

[Paolo Giannozzi]

You may use pseudopotentials of different types

Paolo

On Mon, Jul 4, 2016 at 8:46 AM, Suresh A  wrote:
> Respected Sirs/Friends,
> For anatase band structure calculation, I
> used pseudopotential Ti with non-linear core correction and O without
> nonlinear core correction.
> Is it right to do such a band structure calculation?
>
> With Regards,
> A.Suresh,
> Research Scholar,
> Madurai Kamaraj University,
> Madurai.
>
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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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[Pw_forum] Pseudopotential Doubt:Reg

[Suresh A]

Respected Sirs/Friends,
For anatase band structure calculation, I
used pseudopotential Ti with non-linear core correction and O without
nonlinear core correction.
Is it right to do such a band structure calculation?

 With Regards,
A.Suresh,
Research Scholar,
Madurai Kamaraj University,
Madurai.
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[Pw_forum] PseudoPotential for Praseodymium (Pr) rare earth

[rajiv kumar]

Hi All,
I am performing GGA+U+SpinOrbit calculation for Pr metal, and finding
difficulties because there is only one PseudoPotential available (i.e.
Pr.pz-sp-hgh.UPF
).
I need the pseudo potential similar to Nd.pbe-mt_fhi.UPF

which is uploaded by Layla Martin-Samos.
I am not very much expert in pseudo potential generation, so if anyone can
upload it I would be thankful.

Thank you,
Rajiv Kumar Chouhan,
Post-Doctoral Fellow,
Ames Laboratory,
Ames, Iowa - 50011, USA
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Re: [Pw_forum] Pseudopotential for Ni

[Giuseppe Mattioli]

Dear Ahmad
You can either generate the US rrkj pseudopotential with ld1.x and the 
pslibrary input
http://www.qe-forge.org/gf/project/pslibrary
or generate yourself and test the pseudopotential with the Vanderbilt's code 
(you may start by modifying the PBE pseudopotential which comes with the 
library)
http://www.physics.rutgers.edu/~dhv/uspp/
HTH
Giuseppe

On Thursday, May 28, 2015 12:12:36 PM Ahmad.Ziaee wrote:
> Hi All,
> I want the ultrasoft Vanderbilt pseudopotential for Ni atom with PW91 XC 
> functional. I searched the list on the Quantum espresso but it is not
> available there. How can I get it? Also, I searched the Vanderbilt 
> pseudopotential website but there was not available there as well. Can anyone
> provide it for me or how can I set it up myself?
> 
> Best regards and thanks,
> Ahmad
> Postgraduate Researcher
> Materials and Surface Science Institute(MSSI)
> University of Limerick
> Limerick
> Ireland
> [ATT1]


- 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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[Pw_forum] Pseudopotential for Ni

[Ahmad.Ziaee]

Hi All,
I want the ultrasoft Vanderbilt pseudopotential for Ni atom with PW91 XC 
functional. I searched the list on the Quantum espresso but it is not available 
there. How can I get it? Also, I searched the Vanderbilt pseudopotential 
website but there was not available there as well.
Can anyone provide it for me or how can I set it up myself?

Best regards and thanks,
Ahmad
Postgraduate Researcher
Materials and Surface Science Institute(MSSI)
University of Limerick
Limerick
Ireland
[ATT1]

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[Pw_forum] Pseudopotential for Raman spectra

[Saied Md Pratik]

Dear All,
I am using  Quantum ESPRESSO v.5.0. I want to calculate Raman spectra for a
system containing only Carbon and Sulphur. So, what type of pseudopotential
should I  use for the system?

 Thanks in advance.
 Pratik
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[Pw_forum] pseudopotential with a hole in the s state

[Mansoureh Pashangpour]

 Dear all,
To a Xspectra calculation I need a pseudopotential with a hole in the s
state for Mo atom. How can I obtain this pseudopotential to simulate
core-hole effects?
Please let me know how can I construct this pseudopotential.
Thanks alot
M. pashangpour
IAU, Tehran, Iran
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[Pw_forum] Pseudopotential dependent projection when using DFT+U

[Ari Paavo Seitsonen]

Dear Zhongnan,

  I'm sorry, I confused two answers on two different email forum - on two
different codes.

  Answering _your_ question, yes, the basis set is determined by the pseudo
potential, with the atomic (pseudo) wave functions given in the same file
as the pseudo potential itself.

Sorry again for the confusion, :(

   apsi


2014-05-23 22:59 GMT+02:00 Zhongnan Xu :

> I have a question on how the contribution of the Hubbard U depends on the
> pseudopotential.  My understanding is that the penalty applied to the total
> energy with DFT+U is dependent on a projection of a basis set. My question
> is whether this basis set is determined by the pseudopotential.
>
> - Zhongnan
>
> --
> Zhongnan Xu, PhD Candidate
> Department of Chemical Engineering
> Carnegie Mellon University
> zhongnanxu at cmu.edu
>
>
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-- 
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
  Institut f?r Chemie der Universit?t Z?rich
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[Pw_forum] Pseudopotential dependent projection when using DFT+U

[Ari Paavo Seitsonen]

Dear Zhongnan,

  You can do it during molecular dynamics using section

CP2K_INPUT / MOTION / CONSTRAINT / COLLECTIVE

and specifying it in

CP2K_INPUT / FORCE_EVAL / SUBSYS / COLVAR

  During geometry optimisation ("GEO_OPT") it is not possible to constraint
a bond exactly, but one can work with RESTRAIN and make the condition be
_almost_ fulfilled.

  The FIXED_ATOMS works only if the bond to be fixed is along one Cartesian
axis and the specific coordinate along the direction of the bond can be
fixed; this is usually not possible, but it depends on your system.

Greetings from Zurich,

   apsi


2014-05-23 22:59 GMT+02:00 Zhongnan Xu :

> I have a question on how the contribution of the Hubbard U depends on the
> pseudopotential.  My understanding is that the penalty applied to the total
> energy with DFT+U is dependent on a projection of a basis set. My question
> is whether this basis set is determined by the pseudopotential.
>
> - Zhongnan
>
> --
> Zhongnan Xu, PhD Candidate
> Department of Chemical Engineering
> Carnegie Mellon University
> zhongnanxu at cmu.edu
>
>
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-- 
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
  Institut f?r Chemie der Universit?t Z?rich
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[Pw_forum] Pseudopotential dependent projection when using DFT+U

[Zhongnan Xu]

I have a question on how the contribution of the Hubbard U depends on the
pseudopotential.  My understanding is that the penalty applied to the total
energy with DFT+U is dependent on a projection of a basis set. My question
is whether this basis set is determined by the pseudopotential.

- Zhongnan

-- 
Zhongnan Xu, PhD Candidate
Department of Chemical Engineering
Carnegie Mellon University
zhongnanxu at cmu.edu
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[Pw_forum] Pseudopotential combination

[Elliot Menkah]

Thank you Axel.


On 05/17/2014 02:46 PM, Axel Kohlmeyer wrote:
>
>
>
> On Sat, May 17, 2014 at 9:56 AM, Elliot Menkah 
> mailto:elliotsmenkah at yahoo.com>> wrote:
>
> Hello Everyone,
>
> I'm making an adsorption study of carbon monoxide(CO) on pure
> nickel(Ni) surfaces.
> I use the pseudopotential Ni.pbe-nd-rrkjus.UPF to optimized the
> pure nickel system.
> Is it wrong to use C.pbe-van_ak.UPF for carbon and
> O.pbe-van_ak.UPF for the oxygen rather than using C.pbe-rrkjus.UPF
> and O.pbe-rrkjus.UPF
>
>
> no.
>
> When I use the *pbe-van_ak.UPF* to optimize the CO separately, I
> get an energy of *-75.5429425135* Ry whereas *pbe-rrkjus.UPF*
> gives me an energy of *-75.1901795049* Ry.
>
>
> absolute energies have no meaning in pseudopotential calculations.
>
>
> In consideration of the energetics and stability, I want to go in
> for the pbe-van_ak.UPF for the system of CO on Ni surface. Is it
> wrong please?
>
>
> no.
>
>
>
> Kind Regards,
>
> Elliot
>
> -- 
> Elliot Sarpong Menkah
> Graduate Student - Computational Chemistry / Computational Material 
> Science.
> Theoretical and Computational Chemistry
> Dept. of Chemistry
> Kwame Nkrumah University of Science and Technology (KNUST),
> Private Mail Bag,
> Kumasi,
> Ghana.
> Mobile:+233-243-055-717,+233-202-929-058
>
>
> Alt. Email:elliotsmenkah at gmail.com  
>  elliotsmenkah at hotmail.com   hotmail.com>
>
> 
> webpage:http://archive.knust.edu.gh/pages/sections.php?siteid=chemistry&mid=806&sid=2754
>
>
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>
>
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>
>
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-- 
Elliot Sarpong Menkah
Graduate Student - Computational Chemistry / Computational Material Science.
Theoretical and Computational Chemistry
Dept. of Chemistry
Kwame Nkrumah University of Science and Technology (KNUST),
Private Mail Bag,
Kumasi,
Ghana.
Mobile:+233-243-055-717,+233-202-929-058


Alt. Email: elliotsmenkah at gmail.com
 elliotsmenkah at hotmail.com

webpage: 
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[Pw_forum] Pseudopotential combination

[Elliot Menkah]

Hello Everyone,

I'm making an adsorption study of carbon monoxide(CO) on pure nickel(Ni) 
surfaces.
I use the pseudopotential Ni.pbe-nd-rrkjus.UPF to optimized the pure 
nickel system.
Is it wrong to use C.pbe-van_ak.UPF for carbon and O.pbe-van_ak.UPF for 
the oxygen rather than using C.pbe-rrkjus.UPF and O.pbe-rrkjus.UPF
When I use the *pbe-van_ak.UPF* to optimize the CO separately, I get an 
energy of *-75.5429425135* Ry whereas *pbe-rrkjus.UPF* gives me an 
energy of *-75.1901795049* Ry.

In consideration of the energetics and stability, I want to go in for 
the pbe-van_ak.UPF for the system of CO on Ni surface. Is it wrong please?


Kind Regards,

Elliot

-- 
Elliot Sarpong Menkah
Graduate Student - Computational Chemistry / Computational Material Science.
Theoretical and Computational Chemistry
Dept. of Chemistry
Kwame Nkrumah University of Science and Technology (KNUST),
Private Mail Bag,
Kumasi,
Ghana.
Mobile:+233-243-055-717,+233-202-929-058


Alt. Email: elliotsmenkah at gmail.com
 elliotsmenkah at hotmail.com

webpage: 
http://archive.knust.edu.gh/pages/sections.php?siteid=chemistry&mid=806&sid=2754

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[Pw_forum] Pseudopotential combination

[Axel Kohlmeyer]

On Sat, May 17, 2014 at 9:56 AM, Elliot Menkah wrote:

>  Hello Everyone,
>
> I'm making an adsorption study of carbon monoxide(CO) on pure nickel(Ni)
> surfaces.
> I use the pseudopotential Ni.pbe-nd-rrkjus.UPF to optimized the pure
> nickel system.
> Is it wrong to use C.pbe-van_ak.UPF for carbon and  O.pbe-van_ak.UPF for
> the oxygen rather than using C.pbe-rrkjus.UPF and O.pbe-rrkjus.UPF
>

?no.?


> When I use the *pbe-van_ak.UPF* to optimize the CO separately, I get an
> energy of *-75.5429425135* Ry whereas *pbe-rrkjus.UPF* gives me an energy
> of *-75.1901795049* Ry.
>

?absolute energies have no meaning in pseudopotential calculations.


>
> In consideration of the energetics and stability, I want to go in for the
> pbe-van_ak.UPF for the system of CO on Ni surface. Is it wrong please?
>

?no.?



>
>
> Kind Regards,
>
> Elliot
>
> --
> Elliot Sarpong Menkah
> Graduate Student - Computational Chemistry / Computational Material Science.
> Theoretical and Computational Chemistry
> Dept. of Chemistry
> Kwame Nkrumah University of Science and Technology (KNUST),
> Private Mail Bag,
> Kumasi,
> Ghana.
> Mobile:+233-243-055-717,+233-202-929-058
>
>
> Alt. Email: elliotsmenkah at gmail.com
> elliotsmenkah at hotmail.com
>
> webpage: 
> http://archive.knust.edu.gh/pages/sections.php?siteid=chemistry&mid=806&sid=2754
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Dr. Axel Kohlmeyer  akohlmey at 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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[Pw_forum] Pseudopotential combination

[Elliot Menkah]

Hello Everyone,

I'm making an adsorption study of carbon monoxide(CO) on pure nickel(Ni) 
surfaces.
I use the pseudopotential Ni.pbe-nd-rrkjus.UPF to optimized the pure 
nickel system.
Is it wrong to use C.pbe-van_ak.UPF for carbon and  O.pbe-van_ak.UPF for 
the oxygen rather than using C.pbe-rrkjus.UPF and O.pbe-rrkjus.UPF
When I use the *pbe-van_ak.UPF* to optimize the CO separately, I get an 
energy of *-75.5429425135* Ry whereas *pbe-rrkjus.UPF* gives me an 
energy of *-75.1901795049* Ry.

In consideration of the energetics and stability, I want to go in for 
the pbe-van_ak.UPF for the system of CO on Ni surface. Is it wrong please?


Kind Regards,

Elliot

-- 
Elliot Sarpong Menkah
Graduate Student - Computational Chemistry / Computational Material Science.
Theoretical and Computational Chemistry
Dept. of Chemistry
Kwame Nkrumah University of Science and Technology (KNUST),
Private Mail Bag,
Kumasi,
Ghana.
Mobile:+233-243-055-717,+233-202-929-058


Alt. Email: elliotsmenkah at gmail.com
 elliotsmenkah at hotmail.com

webpage: 
http://archive.knust.edu.gh/pages/sections.php?siteid=chemistry&mid=806&sid=2754

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[Pw_forum] pseudopotential issue

["Alexandra Carvalho (雅丽）"]

Dear Geoffrey,

Ultrasoft pseudopotentials are not implemented, according to  line 58 of 
epsilon.f90:
" ! USPP are not implemented (dipole matrix elements are not trivial at 
all)"

Alexandra


On 09/05/2014 10:50, H.Y Geoffrey Tse wrote:
>
> Dear users,
>
> I have a quick question to ask ? if I wish to perform epsilon.x in 
> investigating the optical properties, is it not the right choice to 
> use the ultrasoft, but with the norm-conserving pseudopotential when 
> running the scf calculation instead?
>
> Best,
>
> Geoffrey
>
> +-
>
> H.Y Geoffrey Tse, Postdoctoral,
>
> Room N202, Physics Building
>
> Peking University
>
> Haidian District
>
> Beijing 100871
>
> P.R China
>
> Tel: (+86) 18811792348
>
> Email: geoffrey.tse at pku.edu.cn
>
> +-
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum


-- 
Alexandra Carvalho (???
Research Fellow
NUS Graphene Research Centre, Office S16-06-07
Singapore

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[Pw_forum] pseudopotential issue

[H.Y Geoffrey Tse]

Dear users,

 

I have a quick question to ask - if I wish to perform epsilon.x in
investigating the optical properties, is it not the right choice to use the
ultrasoft, but with the norm-conserving pseudopotential when running the scf
calculation instead?

 

Best,

Geoffrey

 

+---
--

H.Y Geoffrey Tse, Postdoctoral, 

Room N202, Physics Building

Peking University

Haidian District

Beijing 100871

P.R China

 

Tel: (+86) 18811792348

Email: geoffrey.tse at pku.edu.cn

+---
--

 

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[Pw_forum] pseudopotential with PAW for titanium

[Uri Argaman]

Where I can found pseudopotential with PAW for titanium?
Thank you
Uri Argaman
Ben-Gurion University
Israel
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[Pw_forum] pseudopotential with PAW for titanium

[Ari P Seitsonen]

Dear Uri,

http://qe-forge.org/gf/project/pslibrary/

for example.

 Greetings from Zurich,

apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   Institut f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich
   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935

On Fri, 28 Feb 2014, Uri Argaman wrote:

> Where I can found pseudopotential with PAW for titanium?Thank you
> Uri Argaman
> Ben-Gurion University
> Israel
>

[Pw_forum] pseudopotential

[Iyad AL-QASIR]

Hello,

The best thing is to test some of them and check the differences. However,
I think it might be enough to use rel Au .

Thanks

__
Iyad Al-Qasir, PhD
Assistant Professor

Department of Nuclear Engineering
University of Sharjah
Sharjah, UAE


On Tue, Feb 25, 2014 at 9:45 AM, raha khalili wrote:

> Dear QE users
>
> I want to do relax calculation for a structure consist of N, C, H, S
> and Au atoms. My caclulation should be Nonlinear and
> Fully-Relativictic. I choose these pseudopotentials for my
> calculation:S.rel-pz-n-rrkjus_psl.0.1.UPF,N.rel-pz-n-rrkjus_psl.0.1.UPF,
> H.rel-pz-rrkjus_psl.0.1.UPF, C.rel-pz-n-rrkjus_psl.0.1.UPF and
> Au.rel-pz-dn-rrkjus_psl.0.1.UPF. In reality, I don't know if I have to
> use fully relativistic PP for ALL elements in my structure and if I
> can use different PP for my calculation. Could you help me please?
>
> Best Regards
> --
> Khadije Khalili
> Ph.D Student of Solid-State Physics
> Department of Physics
> University of Mazandaran
> Babolsar, Iran
> kh.khalili at stu.umz.ac.ir
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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[Pw_forum] pseudopotential

[raha khalili]

Dr. Lorenzo Paulatto
Thank you for your answer.


On Wed, Feb 26, 2014 at 1:22 PM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

>
> On 02/26/2014 08:20 AM, raha khalili wrote:
>
>> No idea??!!
>>
>>
> If somebody knows every answer it's not scientific research.
>
> Take a sample structure and try both cases, check how much difference it
> makes, decide.
>
> good work
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Universit? Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> http://www-int.impmc.upmc.fr/~paulatto/
> 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Khadije Khalili
Ph.D Student of Solid-State Physics
Department of Physics
University of Mazandaran
Babolsar, Iran
kh.khalili at stu.umz.ac.ir
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[Pw_forum] pseudopotential

[Lorenzo Paulatto]

On 02/26/2014 08:20 AM, raha khalili wrote:
> No idea??!!
>

If somebody knows every answer it's not scientific research.

Take a sample structure and try both cases, check how much difference it 
makes, decide.

good work

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www-int.impmc.upmc.fr/~paulatto/
23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05


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[Pw_forum] pseudopotential

[raha khalili]

No idea??!!


On Tue, Feb 25, 2014 at 9:15 AM, raha khalili wrote:

> Dear QE users
>
> I want to do relax calculation for a structure consist of N, C, H, S
> and Au atoms. My caclulation should be Nonlinear and
> Fully-Relativictic. I choose these pseudopotentials for my
> calculation:S.rel-pz-n-rrkjus_psl.0.1.UPF,N.rel-pz-n-rrkjus_psl.0.1.UPF,
> H.rel-pz-rrkjus_psl.0.1.UPF, C.rel-pz-n-rrkjus_psl.0.1.UPF and
> Au.rel-pz-dn-rrkjus_psl.0.1.UPF. In reality, I don't know if I have to
> use fully relativistic PP for ALL elements in my structure and if I
> can use different PP for my calculation. Could you help me please?
>
> Best Regards
> --
> Khadije Khalili
> Ph.D Student of Solid-State Physics
> Department of Physics
> University of Mazandaran
> Babolsar, Iran
> kh.khalili at stu.umz.ac.ir
>



-- 
Khadije Khalili
Ph.D Student of Solid-State Physics
Department of Physics
University of Mazandaran
Babolsar, Iran
kh.khalili at stu.umz.ac.ir
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[Pw_forum] pseudopotential

[raha khalili]

Dear QE users

I want to do relax calculation for a structure consist of N, C, H, S
and Au atoms. My caclulation should be Nonlinear and
Fully-Relativictic. I choose these pseudopotentials for my
calculation:S.rel-pz-n-rrkjus_psl.0.1.UPF,N.rel-pz-n-rrkjus_psl.0.1.UPF,
H.rel-pz-rrkjus_psl.0.1.UPF, C.rel-pz-n-rrkjus_psl.0.1.UPF and
Au.rel-pz-dn-rrkjus_psl.0.1.UPF. In reality, I don't know if I have to
use fully relativistic PP for ALL elements in my structure and if I
can use different PP for my calculation. Could you help me please?

Best Regards
-- 
Khadije Khalili
Ph.D Student of Solid-State Physics
Department of Physics
University of Mazandaran
Babolsar, Iran
kh.khalili at stu.umz.ac.ir

[Pw_forum] Pseudopotential

[Manoj Narayanan]

Dear PWSCF users

I am a new user to Quantum ESPRESSO. Can some one tell me for which kind of
atoms I should use, scalar relativistic PP's ? Is there any rule for that ?

With regards
Manoj N Hela
Allahabad
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[Pw_forum] Pseudopotential format for virtual.x

[Rui Mao]

Dear QE users,

I was trying to use virtual.x to generate mixed Pseudo-potentials(PPs)
recently.

However, I was having trouble even getting the PPs to be read by virtual.x
The detailed error message is attached at the end.

After a little bit of research, I found that virtual.x only accepts old
Vanderbilt PP format, while nowadays, PPs are written in new XML format.

I am wondering whether there is any auxiliary conversion tool available in
QE that can transfer the new XML format to the old Vanderbilt format?
Or is there any way to make virtual.x to accept new XML format?

Error message from virtual.x (fails at the very beginning of reading input
PP files)

 Generate the UPF pseudopotential for a virtual atom
 combining two pseudopootentials in UPF format

  Input PP file #  1 in UPF format > Se.rel-pz-nc.UPF
  IOS=0   1   4
  Reading pseudopotential file in UPF format...

 %%
 from scan_begin : error # 1
 No HEADER block
 %%

 stopping ...


Thank you very much!
Regards,
Rui Mao
-- 


Department of Electrical and Computer Engineering (ECE)
North Carolina State University (NCSU)
Raleigh, NC, 27606
Email: ruimao20 at gmail.com

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[Pw_forum] Pseudopotential for Titanium (Ti)

[Paolo Giannozzi]

On Mon, 2013-09-30 at 07:08 -0700, Romeda Azeen wrote:

> the number of valence electron of Ti is set to 12, 
> but the occupation number is 11. I'm confused.

you shouldn't be. The number of valence electrons is 12,
the pseudopotential was generated on a ionic reference 
configuration with 11 valence electrons (Ti+)

P.
-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222 

[Pw_forum] Pseudopotential for Titanium (Ti)

[Axel Kohlmeyer]

On Mon, Sep 30, 2013 at 4:08 PM, Romeda Azeen  wrote:
> Dear PW Forum,
> I have a question about of pseudopotential of titanium metal with following
> details:
> Name: Ti.pbe-sp-van_ak.UPF
> Link:
> http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ti.pbe-sp-van_ak.UPF
> As can be seen in body text of this pseudopotential, the number of valance
> electron of Ti is set to 12, but the occupation number is 11. I'm confused.
> What is the correct number of valance electron for Ti?

12. while pseudopotentials are typically created from a neutral
configuration, it need not be like that. there are far more crazy
configuration use, e.g. with fractions of electrons. this is usually
done to improve the transferability of the resulting pseudopotential
and/or to avoid ghost states.

> Will you give me some assistant?

please read up a little on pseudopotential generation. it will be very useful.

axel.

> Thanks in advance.
> --
> Romeda Azeen
> Bhavnagar University Bhavnagar 364002 Gujarat, India.
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum



-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.

[Pw_forum] Pseudopotential for Titanium (Ti)

[Romeda Azeen]

Dear PW Forum,
I have a question about of pseudopotential
of titanium metal with following details:
Name: Ti.pbe-sp-van_ak.UPF
Link: 
http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ti.pbe-sp-van_ak.UPF
 
As can be seen in body text of this pseudopotential,
the number of valance electron of Ti is set to 12, but the occupation number is
11. I'm confused. What is the correct number of valance electron for Ti?
Will you give me some assistant?
Thanks in advance.
--
Romeda Azeen
Bhavnagar University Bhavnagar 364002
Gujarat, India.
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[Pw_forum] pseudopotential for Hg

[shiva mokhavat]

thank you...


2013/4/18 Giuseppe Mattioli 

>
> Dear unknown user
> First of all, please, always sign your posts with name and scientific
> affiliation.
> A look into the pslibrary?
> http://qe-forge.org/gf/project/pslibrary/
> HTH
> Giuseppe
>
> On Thursday 18 April 2013 12:13:06 shiva mokhavat wrote:
> > dear all
> > I am trying to calculate optical properties for HgTe, but there is no
> norm
> > conserving pseudopotential for Hg.could anyone help me in this?
>
>
> 
> - Article premier - Les hommes naissent et demeurent
> libres et ?gaux en droits. Les distinctions sociales
> ne peuvent ?tre fond?es que sur l'utilit? commune
> - Article 2 - Le but de toute association politique
> est la conservation des droits naturels et
> imprescriptibles de l'homme. Ces droits sont la libert?,
> la propri?t?, la s?ret? et la r?sistance ? l'oppression.
> 
>
>Giuseppe Mattioli
>CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>v. Salaria Km 29,300 - C.P. 10
>I 00015 - Monterotondo Stazione (RM)
>Tel + 39 06 90672836 - Fax +39 06 90672316
>E-mail: 
>ResearcherID: F-6308-2012
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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[Pw_forum] pseudopotential for Hg

[shiva mokhavat]

dear all
I am trying to calculate optical properties for HgTe, but there is no norm
conserving pseudopotential for Hg.could anyone help me in this?
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[Pw_forum] pseudopotential for Hg

[Giuseppe Mattioli]

Dear unknown user
First of all, please, always sign your posts with name and scientific 
affiliation.
A look into the pslibrary?
http://qe-forge.org/gf/project/pslibrary/
HTH
Giuseppe

On Thursday 18 April 2013 12:13:06 shiva mokhavat wrote:
> dear all
> I am trying to calculate optical properties for HgTe, but there is no norm
> conserving pseudopotential for Hg.could anyone help me in this?



- Article premier - Les hommes naissent et demeurent
libres et ?gaux en droits. Les distinctions sociales
ne peuvent ?tre fond?es que sur l'utilit? commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la libert?,
la propri?t?, la s?ret? et la r?sistance ? l'oppression.


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

[Pw_forum] pseudopotential

[Mohua Bhattacharya]

Thank you all for your help.

On Tue, Oct 16, 2012 at 4:59 PM, Stefano Baroni  wrote:

> Here you can find one with semicore states in the valence, from Prof Dal
> Corso's "pslibrary":
> http://theossrv1.epfl.ch/uploads/Main/Links/pbe.tgz
> courtesy of Prof. Marzari's group in Lausanne
>
> For some reasons, PPs form pslibrary have a hard time finding their way to
> the QE official web site. Sorry about that.
>
> SB
>
> On Oct 16, 2012, at 10:13 PM, Mohua Bhattacharya wrote:
>
> Hello,
> I need an ultasoft pbe K pseudopotential. I was wondering if somebody
> could direct me to where I can find it.
> Thanks,
> Mohua
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> ---
> Stefano Baroni -  http://stefano.baroni.me, stefanobaroni (skype)
> on leave of absence from SISSA, Trieste, presently at the Department of
> Materials, EPF Lausanne (untill March 2013)
>
> La morale est une logique de l'action comme la logique est une morale de
> la pens?e - Jean Piaget
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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[Pw_forum] pseudopotential

[Stefano Baroni]

Here you can find one with semicore states in the valence, from Prof Dal 
Corso's "pslibrary":
http://theossrv1.epfl.ch/uploads/Main/Links/pbe.tgz
courtesy of Prof. Marzari's group in Lausanne
 
For some reasons, PPs form pslibrary have a hard time finding their way to the 
QE official web site. Sorry about that.

SB 

On Oct 16, 2012, at 10:13 PM, Mohua Bhattacharya wrote:

> Hello,
> I need an ultasoft pbe K pseudopotential. I was wondering if somebody could 
> direct me to where I can find it.
> Thanks,
> Mohua
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

---
Stefano Baroni -  http://stefano.baroni.me, stefanobaroni (skype)
on leave of absence from SISSA, Trieste, presently at the Department of 
Materials, EPF Lausanne (untill March 2013)

La morale est une logique de l'action comme la logique est une morale de la 
pens?e - Jean Piaget



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[Pw_forum] pseudopotential

[Paolo Giannozzi]

On Oct 16, 2012, at 22:13 , Mohua Bhattacharya wrote:

> I need an ultasoft pbe K pseudopotential. I was wondering
> if somebody could direct me to where I can find it

see point 2.2 of the FAQ (on the QE web site)

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

[Pw_forum] pseudopotential

[Mohua Bhattacharya]

Hello,
I need an ultasoft pbe K pseudopotential. I was wondering if somebody could
direct me to where I can find it.
Thanks,
Mohua
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[Pw_forum] Pseudopotential for Hafnium (Hf)

[Nicola Marzari]

Dear Romeda, and everyone else,

you should try out the ps_library from QE forge. Download it,
and ready carefully the AAREADME. Thank Andrea Dal Corso in
the process. Report on this list any result that looks odd.

We compiled all the pseudos, and they can be found here:
http://theossrv1.epfl.ch/index.php?n=Main.Links

Look for USPPs using e.g. pbe, i.e. pbe.tgz . Read carefully
the readme file mentioned above regarding the different directories
pseudopotentials, pseudopotentials_tot, and pseudopotentials_alt.

nicola


On 03/09/2012 14:30, Romeda Azeen wrote:
> Dear PW Forum,
> I have a question about of pseudopotential of Hafnium Metal.
> I want to do some computation on HfV2 under USPP (Vanderbilt's scheme),
> but I can't find any available USPP of Hafnium.
> What should I do,will you give me some hints/assistant?
> Thanks in advance.
>
> --
> Romeda Azeen
> Bhavnagar University Bhavnagar 364002 Gujarat, India.
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>


-- 

--
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL

[Pw_forum] Pseudopotential for Hafnium (Hf)

[Axel Kohlmeyer]

On Mon, Sep 3, 2012 at 2:30 PM, Romeda Azeen  wrote:
> Dear PW Forum,
> I have a question about of pseudopotential of Hafnium Metal.
> I want to do some computation on HfV2 under USPP (Vanderbilt's scheme), but
> I can't find any available USPP of Hafnium.
> What should I do,will you give me some hints/assistant?

if you can't find the pseudopotential, you have to either
make it yourself or find a way to convince somebody to
do it for you. since generation of pseudopotentials can be
tedious and is generally a rather thankless profession,
you may need some very good arguments for the latter.

cheers,
   axel.

> Thanks in advance.
>
> --
> Romeda Azeen
> Bhavnagar University Bhavnagar 364002 Gujarat, India.
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.

[Pw_forum] Pseudopotential for Hafnium (Hf)

[Romeda Azeen]

Dear Nicola and also Andrea Dal Corso
Thanks,
your assistant was very helpful and offered very good advice.

Best Regards,
Romeda




 From: Nicola Marzari 
To: Romeda Azeen ; PWSCF Forum  
Sent: Monday, September 3, 2012 7:01 PM
Subject: Re: [Pw_forum] Pseudopotential for Hafnium (Hf)
 

Dear Romeda, and everyone else,

you should try out the ps_library from QE forge. Download it,
and ready carefully the AAREADME. Thank Andrea Dal Corso in
the process. Report on this list any result that looks odd.

We compiled all the pseudos, and they can be found here:
http://theossrv1.epfl.ch/index.php?n=Main.Links

Look for USPPs using e.g. pbe, i.e. pbe.tgz . Read carefully
the readme file mentioned above regarding the different directories
pseudopotentials, pseudopotentials_tot, and pseudopotentials_alt.

??? ??? ??? nicola


On 03/09/2012 14:30, Romeda Azeen wrote:
> Dear PW Forum,
> I have a question about of pseudopotential of Hafnium Metal.
> I want to do some computation on HfV2 under USPP (Vanderbilt's scheme),
> but I can't find any available USPP of Hafnium.
> What should I do,will you give me some hints/assistant?
> Thanks in advance.
>
> --
> Romeda Azeen
> Bhavnagar University Bhavnagar 364002 Gujarat, India.
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>


-- 

--
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
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[Pw_forum] Pseudopotential for Hafnium (Hf)

[Romeda Azeen]

Dear PW Forum,
I have a question about of pseudopotential of Hafnium Metal.
I want to do some computation on HfV2 under USPP (Vanderbilt's scheme), but I 
can't find any available USPP of Hafnium.
What should I do,will you give me some hints/assistant?
Thanks in advance.

--
Romeda Azeen
Bhavnagar University Bhavnagar 364002 Gujarat, India.
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[Pw_forum] Pseudopotential for Hafnium (Hf)

[Romeda Azeen]

Dear PW Forum,
I have a question about of pseudopotential of Hafnium Metal.
I want to do some computation on HfV2 under USPP (Vanderbilt's scheme), but I 
can't find any available USPP of Hafnium.
What should I do,will you give me some hints/assistant?
Thanks in advance.

--
Romeda Azeen
Bhavnagar University Bhavnagar 364002 Gujarat, India.
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[Pw_forum] pseudopotential for Sodium

[Yue-Wen Fang]

May be you can generate the pp  using ld1.x and test it by yourself. But it
not very simple

Y.-W. Fang


2012/8/28 Ananya Mondal 

> Including s and p semicore states in valence.
>
> On 8/27/12, Ananya mondal  wrote:
> > Dear quantum-espresso users,
> > I'm looking for a PBE type Norm-conserving Troullier Martins
> > pseudopotential  pseudopotential for Sodium.
> > Thanks
> > Ananya
> >
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 

Yue-Wen Fang
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[Pw_forum] pseudopotential for Sodium

[Ananya Mondal]

Hi Gironcoli & Fang,
Thanks for your reply.
I am facing some problem to generate the PP from the atomic code.
here is my inputs.
pseudotype=1
 &input
   title='Na', zed=11.0, rel=1,
   config='[Ne] 3s1 3p0 3d-2', iswitch=3,
   dft='PBE'
 /
 &inputp
   pseudotype=1,
   file_pseudopw='Na.pbe-tm.UPF',
   author='ADC', lloc=2, tm=.true.
   zval=9.0
 /
5
2S  1  0  2.00  0.00  1.50  1.80  0.0
3S  2  0  1.00  0.00  1.50  1.80  0.0
2P  2  1  6.00  0.00  1.50  2.00  0.0
3P  3  1  0.00  0.00  1.50  2.00  0.0
3D  3  2 -2.00  0.30  2.00  2.00  0.0

 %%
 from ld1_readin : error # 1
 Two wavefunctions for the same l
 %%

 stopping ...

pseudotype=2,
 &input
   title='Na', zed=11.0, rel=1,
   config='[Ne] 3s1 3p0 3d-2',
   iswitch=3,  dft='PBE'
 /
 &inputp
   pseudotype=2,
   file_pseudopw='Na.pbe-tm.UPF',
   author='ADC', lloc=2, tm=.true.
   zval=9.0
 /
5
2S  1  0  2.00  0.00  1.50  1.80  0.0
3S  2  0  1.00  0.00  1.50  1.80  0.0
2P  2  1  6.00  0.00  1.50  2.00  0.0
3P  3  1  0.00  0.00  1.50  2.00  0.0
3D  3  2 -2.00  0.30  2.00  2.00  0.0

   WARNING! Expected number of nodes:   1= 2-  0-  1, number
of nodes found:  2.
   Setting wfc to zero for this iteration.
   (This warning will only be printed once per wavefunction)


 %%
 from run_pseudo : error # 1
 Errors in PS-KS equation
 %%

 stopping ...


On 8/28/12, Stefano de Gironcoli  wrote:
> Dear Ananya.
>
> If I remember correctly, in the ps-library distribution
> 
> there is a Na US pseudopotential with s and p semicore states
>
> you can modify the input to make it NC (the US generation is actually a
> 2-step process in which the NC version is generated first).
>
> It's probably going to be a hard pseudo.
>
> HTH
>
> stefano
>
> PS: please don't forget to include your affiliation in your posts. thanks
>
> -
> Stefano de Gironcoli
> SISSA and DEMOCRITOS
>
> On 08/28/2012 08:03 AM, Yue-Wen Fang wrote:
>> May be you can generate the pp  using ld1.x and test it by yourself. But
>> it
>> not very simple
>>
>> Y.-W. Fang
>>
>>
>> 2012/8/28 Ananya Mondal 
>>
>>> Including s and p semicore states in valence.
>>>
>>> On 8/27/12, Ananya mondal  wrote:
 Dear quantum-espresso users,
 I'm looking for a PBE type Norm-conserving Troullier Martins
 pseudopotential  pseudopotential for Sodium.
 Thanks
 Ananya

>>> ___
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://www.democritos.it/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>
>

[Pw_forum] pseudopotential for Sodium

[Stefano de Gironcoli]

Dear Ananya.

If I remember correctly, in the ps-library distribution 

there is a Na US pseudopotential with s and p semicore states

you can modify the input to make it NC (the US generation is actually a 
2-step process in which the NC version is generated first).

It's probably going to be a hard pseudo.

HTH

stefano

PS: please don't forget to include your affiliation in your posts. thanks

-
Stefano de Gironcoli
SISSA and DEMOCRITOS

On 08/28/2012 08:03 AM, Yue-Wen Fang wrote:
> May be you can generate the pp  using ld1.x and test it by yourself. But it
> not very simple
>
> Y.-W. Fang
>
>
> 2012/8/28 Ananya Mondal 
>
>> Including s and p semicore states in valence.
>>
>> On 8/27/12, Ananya mondal  wrote:
>>> Dear quantum-espresso users,
>>> I'm looking for a PBE type Norm-conserving Troullier Martins
>>> pseudopotential  pseudopotential for Sodium.
>>> Thanks
>>> Ananya
>>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

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[Pw_forum] pseudopotential for Vdw

[bf azi]

Hi Dear all

In calculation of Van der waals interaction , Which kind of
pseudopotential is better (GGA or LDA)?


Bani Adam
Faculty of Science
Egypt

[Pw_forum] pseudopotential for Sodium

[Ananya Mondal]

Including s and p semicore states in valence.

On 8/27/12, Ananya mondal  wrote:
> Dear quantum-espresso users,
> I'm looking for a PBE type Norm-conserving Troullier Martins
> pseudopotential  pseudopotential for Sodium.
> Thanks
> Ananya
>

[Pw_forum] pseudopotential for Sodium

[Ananya mondal]

Dear quantum-espresso users,
I'm looking for a PBE type Norm-conserving Troullier Martins
pseudopotential  pseudopotential for Sodium.
Thanks
Ananya
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[Pw_forum] pseudopotential

[bf azi]

In my system london interaction played important role and I perform
suggestion of Emine Kucukbenli (for input_dft="vdW-DF2" use a
revised-PW86), next question is:

Is necessary for london=.True.?

and in ATOMIC_SPECIES , Which kind of pseudopotential better for revised-PW86?

[Pw_forum] pseudopotential

[Axel Kohlmeyer]

On Thu, Jul 26, 2012 at 2:12 PM, bf azi  wrote:
> In my system london interaction played important role and I perform
> suggestion of Emine Kucukbenli (for input_dft="vdW-DF2" use a
> revised-PW86), next question is:

> Is necessary for london=.True.?

no. not at all. london=.true. uses DFT-D
which is an empirical correction to "regular"
functionals like BLYP and PBE and alike.
this is different from what emine was
talking about.

please have a good look at the related publications
that are mentioned in the input documentation.

axel.

>
> and in ATOMIC_SPECIES , Which kind of pseudopotential better for revised-PW86?
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum



-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.

[Pw_forum] pseudopotential

[bf azi]

Can you describe more?
I can not understand What to do for creating vdW pseudopotential?

Thanks a lot

[Pw_forum] pseudopotential

[Stefano de Gironcoli]

Dear Bani Adam
 maybe it would be more useful if you clarify what is your request 
about pseudopotential and vdW.

 are you referring to the XC functional to be used ? then of course 
one should use a pseudo generated with that XC, or in case this is not 
available with an XC as close as possible to it... and this was the 
meaning of Emine's reply
 or are you asking if some specific typer of pseudo can "by itself" 
give better descriptionof vdW system ?.. then please think about the 
lines suggested by Axel..

or maybe you are thinking about  something else.. please clarify

best,
stefano


On 07/25/2012 11:06 PM, bf azi wrote:
> Can you describe more?
> I can not understand What to do for creating vdW pseudopotential?
>
> Thanks a lot
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

[Pw_forum] pseudopotential

[bf azi]

Dear all

I have a question about pseudopotential in quantum espresso.
Which pseudopotential better for describe "Van der Waals" bonding?

Bani Adam
Faculty of Science
Egypt

[Pw_forum] pseudopotential

[Paolo Giannozzi]

On Jul 25, 2012, at 18:32 , Emine Kucukbenli wrote:

> for input_dft="vdW-DF2" use a revised-PW86 (the last commit on this
> was some 5h ago so i would use w caution.)

no need to be so cautious: today's commit was a correction to a comment

> And follow the modifications to Modules/funct.f90 file with care for
> addition of new vdW flavors :)

here:
http://qe-forge.org/scm/viewvc.php/trunk/espresso/Modules/funct.f90? 
root=q-e&view=log

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

[Pw_forum] pseudopotential

[Emine Kucukbenli]

Perhaps knowing the physics behind it, the OP assumed that  
vdW-relevant distinguishing factor between pseudopotentials is the XC  
functionals they are generated with. In that case the question would  
be legit and the answer I suppose would go like the following:

Choose a flavor of vdW you want to use, then

for input_dft="vdW-DF" use a revPBE pseudo
for input_dft="vdW-DF2" use a revised-PW86 (the last commit on this  
was some 5h ago so i would use w caution.)

instead, input_dft="vdw-df-c09" or "vdw-df2-c09" should both be used  
with pseudos generated with c09x

And follow the modifications to Modules/funct.f90 file with care for  
addition of new vdW flavors :)

ciao
emine


Quoting Axel Kohlmeyer :

> On Wed, Jul 25, 2012 at 5:00 PM, bf azi  wrote:
>> Dear all
>>
>> I have a question about pseudopotential in quantum espresso.
>> Which pseudopotential better for describe "Van der Waals" bonding?
>
> please think about this for a little bit:

[Pw_forum] pseudopotential

[Axel Kohlmeyer]

On Wed, Jul 25, 2012 at 5:00 PM, bf azi  wrote:
> Dear all
>
> I have a question about pseudopotential in quantum espresso.
> Which pseudopotential better for describe "Van der Waals" bonding?

please think about this for a little bit:
- in what range (i.e. distance from the atom core) does a pseudopotential
 modify an (atomic) wavefunction and what is it supposed to be like beyond
 that range?
- in what range, i.e. distance between two atoms, do van der waals
  interactions matter?

if you think this through, you should be able to come up with an
answer to your question by yourself.

cheers,
 axel.
>
> Bani Adam
> Faculty of Science
> Egypt
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum



-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.

[Pw_forum] Pseudopotential for MoS2

[Sohail Ahmad]

Dear Pw users

Can any body help me in getting the link to obtain pseudo potentials for MoS2
Both LDA and GGA

Thanks

Sohail
King Khalid University
Saudi Arabia
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[Pw_forum] Pseudopotential for MoS2

[Axel Kohlmeyer]

On Thu, Jul 5, 2012 at 8:53 AM, Sohail Ahmad  
wrote:
>
> Dear Pw users
>
> Can any body help me in getting the link to obtain pseudo potentials for MoS2
> Both LDA and GGA


...and i want a pony for christmas.

how about you start with the ones that are provided on the Q-E homepage?

axel.

>
> Thanks
>
> Sohail
> King Khalid University
> Saudi Arabia
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



--
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.

[Pw_forum] pseudopotential for silver

[Paolo Giannozzi]

On Apr 1, 2012, at 20:04 , ?? ?? wrote:

>  I have a question about pseudopotential for silver

your question is not related to the pseudopotential
of silver, but to the meaning of energies in charged
cells, if I understand correctly. Energies for charged
cell should be handled with care and cannot be directly
compared to the energy for the neutral cell.

P.

> if I calculate the energy of pure silver atom and its cation
> in vacuum then they (energies) are ok. But if I optimize
> the structure Ag_surface (when Ag or its cation adsorped
> on a dielectric surface, for example, SiO2), then the absolute
> value of charged Ag+_surface energy is greater than the
> absolute value of neutral Ag_surface energy. Could you
> please tell me how it could be?


---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

[Pw_forum] pseudopotential for silver

[Никита Вакула]

Hi all!

I am new to Pwscf and to this forum. I have a question about pseudopotential 
for silver: if I calculate the energy of pure silver atom and its cation in 
vacuum then they (energies) are ok. But if I optimize the structure Ag_surface 
(when Ag or its cation adsorped on a dielectric surface, for example, SiO2), 
then the absolute value of charged Ag+_surface energy is greater than the 
absolute value of neutral Ag_surface energy. Could you please tell me how it 
could be? I used Ag.pbe-d-rrkjus.UPF.

Thank you in advance!

Best regards,
Nikita
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[Pw_forum] pseudopotential (Hanghui Chen)

[Matteo Calandra]

Le 01/12/11 09:38, pw_forum-request at pwscf.org a ?crit :
>
> Message: 2
> Date: Wed, 30 Nov 2011 23:40:19 -0500
> From: Hanghui Chen
> Subject: [Pw_forum] pseudopotential
> To: pw_forum at pwscf.org
> Message-ID:
>   
> Content-Type: text/plain; charset="iso-8859-1"
>
> To QE developers,
>I am now trying to simulate some XAS spectrum. In order to take into
> account the electron-hole interaction, I need to generate a pseudo
> potential which has a hole in the 1s state of O. I am wondering whether
> such a special psp of O is equivalent to a psp of F with reference
> configuration 1s^{1}2s^{2}2p^{5} i.e. +1 configuration but with one
> electron missing in the 1s state? Is that the way to generate such a
> special O psp?
>Thank you very much.
>
> Hanghui Chen
> Department of Physics
> Yale University
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Dear H. Chen,

   you can take O.star1s-pbe-van_gipaw.UPF 
<http://www.quantum-espresso.org/pseudo/1.3/UPF/O.star1s-pbe-van_gipaw.UPF> 
available in the pseudopotential repository
of QE
http://www.quantum-espresso.org/pseudo/1.3/html/O.html
This is what you look for.

You can see calculations made with this pseudo in the following papers:
http://link.aps.org/doi/10.1103/PhysRevB.80.075102
http://xxx.lanl.gov/abs/.3225
http://link.aps.org/doi/10.1103/PhysRevB.81.115115

All the best,

M.



-- 
* * * *
Matteo Calandra, Directeur de Recherche (DR2)
Institut de Min?ralogie et de Physique des Milieux Condens?s de Paris
Universit? Pierre et Marie Curie, tour 23, 3eme etage, case 115
4 Place Jussieu, 75252 Paris Cedex 05 France
Tel: +33-1-44 27 52 16   Fax: +33-1-44 27 37 85
http://www.impmc.jussieu.fr/~calandra

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[Pw_forum] pseudopotential

[Hanghui Chen]

To QE developers,
  I am now trying to simulate some XAS spectrum. In order to take into
account the electron-hole interaction, I need to generate a pseudo
potential which has a hole in the 1s state of O. I am wondering whether
such a special psp of O is equivalent to a psp of F with reference
configuration 1s^{1}2s^{2}2p^{5} i.e. +1 configuration but with one
electron missing in the 1s state? Is that the way to generate such a
special O psp?
  Thank you very much.

Hanghui Chen
Department of Physics
Yale University
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[Pw_forum] Pseudopotential for Terbium in upf file

[Chengyang Li]

Thank you ,I will revise the input file and try it again.

Chengyang Li
Department of Physics
Western Michigan University

- Original Message -
> From: "Emine Kucukbenli" 
> To: "pw forum" 
> Sent: Thursday, September 8, 2011 3:06:14 PM
> Subject: Re: [Pw_forum] Pseudopotential for Terbium in upf file
> Chengyang Li,
> Xe already has 5s orbital occupied.
> emine kucukbenli, phd student, sissa , italy
> 
> 
> Quoting Chengyang Li :
> 
> > I have written an input file and wanted to execute with ld1.x, but I
> >  always meet an error ,it said " wavefunction 5S found too many
> > times". &input title='Tb' zed=65. rel=1, config='[Xe] 4f9 5S2.0
> > 5p6.0 6s2.0' iswitch=3, dft='PBE' / &inputp lloc=0, pseudotype=3,
> > file_pseudopw='Tb.pbe-rrkjus.UPF', author='CHENG' / 4 4F 4 3 9.00
> > 0.00 2.40 2.40 1 5S 1 0 2.00 0.00 2.20 2.20 1 5P 2 1 6.00 0.00 2.00
> > 2.00 1 6S 1 0 2.00 0.00 2.20 2.20 1
> > %%
> > from el_config : error # 13 wavefunction 5S found too many times
> > %%
> > Does anyone know where is my fault? Thank you. Chengyang Li
> > Department of Physics Western Michigan Uniersity - Original
> > Message
> > -
> >> From: "GAO Zhe" 
> >> To: "PWSCF Forum" 
> >> Sent: Wednesday, September 7, 2011 9:00:04 PM
> >> Subject: Re: [Pw_forum] Pseudopotential for Terbium in upf file
> >> You can try to generate Tb's UPF PP by ld1.x, or transfer from
> >> CASTEP's PP file to UPF by usp2upf, which can be downloaded from
> >> http://www2.tcm.phy.cam.ac.uk/onetep/Main/Utilities.
> >> --
> >> GAO Zhe
> >> CMC Lab, MSE, SNU, Seoul, S.Korea
> >> At 2011-09-08 05:14:53,"Chengyang Li" 
> >> wrote:
> >> >Dear Users
> >> >
> >> >
> >> >I'm trying to find the pseudopotential for Terbium but it seems
> >> >like
> >> >there is no upf file about Terbium. Does any one can share the
> >> >codes
> >> >or give me some advice? Thank you.
> >> >
> >> >
> >> >
> >> >
> >> >Chengyang Li
> >> >
> >> >Department of Physics
> >> >Western Michigan Univerisity
> >> >
> >> >___
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[Pw_forum] Pseudopotential for Terbium in upf file

[Emine Kucukbenli]

Chengyang Li,
Xe already has 5s orbital occupied.
emine kucukbenli, phd student, sissa , italy


Quoting Chengyang Li :

> I have written an input file and wanted to execute with ld1.x, but I  
>  always meet an error ,it said " wavefunction 5S found too many   
> times". &input title='Tb' zed=65. rel=1, config='[Xe] 4f9 5S2.0   
> 5p6.0 6s2.0' iswitch=3, dft='PBE' / &inputp lloc=0, pseudotype=3,   
> file_pseudopw='Tb.pbe-rrkjus.UPF', author='CHENG' / 4 4F 4 3 9.00   
> 0.00 2.40 2.40 1 5S 1 0 2.00 0.00 2.20 2.20 1 5P 2 1 6.00 0.00 2.00   
> 2.00 1 6S 1 0 2.00 0.00 2.20 2.20 1   
> %%
>  from el_config : error # 13 wavefunction 5S found too many times 
> %%
>  Does anyone know where is my fault? Thank you. Chengyang Li Department of 
> Physics Western Michigan Uniersity - Original Message   
> -
>> From: "GAO Zhe" 
>> To: "PWSCF Forum" 
>> Sent: Wednesday, September 7, 2011 9:00:04 PM
>> Subject: Re: [Pw_forum] Pseudopotential for Terbium in upf file
>> You can try to generate Tb's UPF PP by ld1.x, or transfer from
>> CASTEP's PP file to UPF by usp2upf, which can be downloaded from
>> http://www2.tcm.phy.cam.ac.uk/onetep/Main/Utilities.
>> --
>> GAO Zhe
>> CMC Lab, MSE, SNU, Seoul, S.Korea
>> At 2011-09-08 05:14:53,"Chengyang Li"  wrote:
>> >Dear Users
>> >
>> >
>> >I'm trying to find the pseudopotential for Terbium but it seems like
>> >there is no upf file about Terbium. Does any one can share the codes
>> >or give me some advice? Thank you.
>> >
>> >
>> >
>> >
>> >Chengyang Li
>> >
>> >Department of Physics
>> >Western Michigan Univerisity
>> >
>> >___
>> >Pw_forum mailing list
>> >Pw_forum at pwscf.org
>> >http://www.democritos.it/mailman/listinfo/pw_forum
>> ___
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>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>




   SISSA Webmail https://webmail.sissa.it/
   Powered by Horde http://www.horde.org/

[Pw_forum] Pseudopotential for Terbium in upf file

[Chengyang Li]

I have written an input file and wanted to execute with ld1.x, but I always 
meet an error ,it said " wavefunction 5S found too many times". &input 
title='Tb' zed=65. rel=1, config='[Xe] 4f9 5S2.0 5p6.0 6s2.0' iswitch=3, 
dft='PBE' / &inputp lloc=0, pseudotype=3, file_pseudopw='Tb.pbe-rrkjus.UPF', 
author='CHENG' / 4 4F 4 3 9.00 0.00 2.40 2.40 1 5S 1 0 2.00 0.00 2.20 2.20 1 5P 
2 1 6.00 0.00 2.00 2.00 1 6S 1 0 2.00 0.00 2.20 2.20 1 
%% 
from el_config : error # 13 wavefunction 5S found too many times 
%% 
Does anyone know where is my fault? Thank you. Chengyang Li Department of 
Physics Western Michigan Uniersity - Original Message -
> From: "GAO Zhe" 
> To: "PWSCF Forum" 
> Sent: Wednesday, September 7, 2011 9:00:04 PM
> Subject: Re: [Pw_forum] Pseudopotential for Terbium in upf file
> You can try to generate Tb's UPF PP by ld1.x, or transfer from
> CASTEP's PP file to UPF by usp2upf, which can be downloaded from
> http://www2.tcm.phy.cam.ac.uk/onetep/Main/Utilities.
> --
> GAO Zhe
> CMC Lab, MSE, SNU, Seoul, S.Korea
> At 2011-09-08 05:14:53,"Chengyang Li"  wrote:
> >Dear Users
> >
> >
> >I'm trying to find the pseudopotential for Terbium but it seems like
> >there is no upf file about Terbium. Does any one can share the codes
> >or give me some advice? Thank you.
> >
> >
> >
> >
> >Chengyang Li
> >
> >Department of Physics
> >Western Michigan Univerisity
> >
> >___
> >Pw_forum mailing list
> >Pw_forum at pwscf.org
> >http://www.democritos.it/mailman/listinfo/pw_forum
> ___
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> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
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[Pw_forum] Pseudopotential for Terbium in upf file

[GAO Zhe]

You can try to generate Tb's UPF PP by ld1.x, or transfer from CASTEP's PP file 
to UPF by usp2upf, which can be downloaded from 
http://www2.tcm.phy.cam.ac.uk/onetep/Main/Utilities.


--
GAO Zhe
CMC Lab, MSE, SNU, Seoul, S.Korea




At 2011-09-08 05:14:53,"Chengyang Li"  wrote:
>Dear Users
>
>
>I'm trying to find the pseudopotential for Terbium but it seems like there is 
>no upf file about Terbium. Does any one can share the codes or give me some 
>advice? Thank you.
>
>
>
>
>Chengyang Li
>
>Department of Physics 
>Western Michigan Univerisity
>
>___
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
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[Pw_forum] Pseudopotential for Terbium in upf file

[Chengyang Li]

Dear Users


I'm trying to find the pseudopotential for Terbium but it seems like there is 
no upf file about Terbium. Does any one can share the codes or give me some 
advice? Thank you.




Chengyang Li

Department of Physics 
Western Michigan Univerisity

[Pw_forum] pseudopotential

[sumal chandra]

Dear all

Now I am working on Hf . Pseudopotential is not mention in the Quantum
Espresso data base.If you have any pseudopotential of Hf, Plase give me







Sumal Chandra
Department of physics
University of Rajshahi
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[Pw_forum] pseudopotential for Uranium

[Sharat Chandra]

Hi

I am trying to generate a pseudopotential for Uranium for use in my 
calculations for UFe2 compound. I have tried converting the fhi PPs available 
from the ABINIT web site, as well as generating the TM PP based on the 
publication by Crocombette etal, Phys. Rev. B, 64, 104107, 2001, and also 
trying to generate the ultrasoft PP, using the atom code. I have checked the 
mailing list and did not find any discussion with emphasis on this topic.

The fhi PPs have 6 electrons, while the PPs generated using the PRB data have 
12 electrons.

I have not been able to get the proper lattice parameter and bulk modulus of U 
in fcc phase, published in the same paper, which are 134.3 a.u.^3 and 154 GPa. 
I either get too large values, or too small values, based on the number of 
electrons in the PPs.

Can some one please tell me what I am doing wrong? If any one can tell me what 
are the proper values for rcore and rcloc, I will be very grateful. I have put 
below the different inputs that I have used to generate the PPs.

-- SR, Ultrasoft, 6 electrons -
?&input
??? title='U',
??? zed=92.0,
??? rel=1,
??? iswitch=3,
??? rlderiv=2.50,
??? eminld=-4.0,
??? emaxld=4.0,
??? deld=0.02,
??? nld=5,
??? config='[Rn] 5f3 6d1 7s2',
??? dft='PBE'
?/
?&inputp
??? pseudotype=3,
??? lloc=0,
??? file_pseudopw='Urel.SR.PBE.UPF',
??? nlcc=.true.,
??? rcore=1.5,
??? rcloc=2.5,
?/
3
5F? 4? 3? 3.00? 0.00? 2.90? 2.90? 3.50
6D? 3? 2? 1.00? 0.00? 3.50? 3.50? 2.50
7S? 1? 0? 2.00? 0.00? 2.80? 2.80? 0.00
-

 SR, TM, 12 electrons, PRB inputs -
?&input
??? title='U',
??? zed=92.0,
??? rel=1,
??? iswitch=3,
??? rlderiv=2.50,
??? eminld=-4.0,
??? emaxld=4.0,
??? deld=0.02,
??? nld=5,
??? dft='PBE'
?/
5
6S? 6? 0? 2.00? 0.50
6P? 6? 1? 6.00? 1.50
6D? 6? 2? 1.00? 2.50
5F? 5? 3? 3.00? 3.50
7S? 7? 0? 2.00? 0.50
?&inputp
??? pseudotype=2,
??? lloc=-1,
??? file_pseudopw='Urel.SR.PBE.TM2.UPF',
??? nlcc=.true.,
??? tm=.true.,
??? rcore=1.2,
??? rcloc=1.9,
?/
4
5F? 4? 3? 3.00? 0.00? 1.26? 1.26
6P? 2? 1? 6.00? 0.00? 1.52? 1.52
6D? 3? 2? 1.00? 0.00? 2.20? 2.20
6S? 1? 0? 2.00? 0.00? 1.26? 1.26


Regards and thanks for your time.

Dr. Sharat Chandra

Materials Science Division

Indira Gandhi Centre for Atomic Research

Kalpakkam 603 102, TN, India



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[Pw_forum] pseudopotential generation warning: wfc 5 2 not converged

[Fen Hong]

Dear Giannozzi,
Thank you very much.
Actually, this warning not only show up at the beginning, also after the
pseudo potential generated.
" --- End of pseudopotential generation
---

 warning: wfc  5 2 not converged
 warning: wfc  5 1 not converged
 warning: wfc  4 3 not converged
 warning: wfc  5 2 not converged
 warning: wfc  6 0 not converged
 warning: wfc  6 1 not converged
 --- All-electron run

"
By the way, How can I check whether the wavefunctions are sufficiently
localized or not.
And I did not get the line "eps = 3.2E-16  iter = 36"

Regards,
Gao Min
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