Dear all,I am interested in a hands on training for the quantum espresso
software in INDIA. I am based in New Delhi. Please help. Thanks.poonam tandon
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Sent: Monday, 27 April 2015 3:30 PM
Subject: Pw_forum Digest, Vol 93, Issue 27
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Today's Topics:
1. Sakthi (sakthivel durai)
2. Fwd: Doubt about dipole correction in ZnO (Bipul Rakshit)
3. Re: Doubt about dipole correction in ZnO (Giovanni Cantele)
4. Re: Sakthi (Giuseppe Mattioli)
5. Re: Doubt about dipole correction in ZnO (Bipul Rakshit)
6. Re: Sakthi (Giovanni Cantele)
7. Re: Doubt about dipole correction in ZnO (Giovanni Cantele)
----------------------------------------------------------------------
Message: 1
Date: Mon, 27 Apr 2015 10:48:05 +0530
From: sakthivel durai <[email protected]>
Subject: [Pw_forum] Sakthi
To: [email protected]
Message-ID:
<caaytdzxtcegrwe8hcqvmfa3iz1u_ek6yosp4hxdpe9w6rgu...@mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Dear all,
how to calculate spin up and spin down DOS digram in my material
system is Ni2MnGa heusler alloy..
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Message: 2
Date: Mon, 27 Apr 2015 10:54:23 +0530
From: Bipul Rakshit <[email protected]>
Subject: [Pw_forum] Fwd: Doubt about dipole correction in ZnO
To: PWSCF Forum <[email protected]>
Message-ID:
<CACDjLx4kTMHau=shagfbbxvg0l4d5jk7-fsgluejkvidbkh...@mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Dear PWscf Users,
I have one doubt on dipole correction applied. My case is Au-ZnO slab (6Au
layer and 8/12 Double Layer of ZnO and 20 Angstrom Vacuum). With this mail
I am sending pdf in which I ploted the potential vs Layers for 8 double
layer (DL) and 12DL of ZnO. In both cases I applied dipole correction. But
for 8 DL I didn't get the constant potential in vacuum. But for 12 DL i got
it which is expected.
So is there any criteria that we have to choose some minimum Double Layer
of ZnO to get the correct result. Or I am doing some mistake in calculation
for 8 DL of ZnO because of which I am not getting the constant potential in
vacuum. With this mail I am also sending my input file for dipole
correction.
I am using experimental lattice constant and At first i relax the
calculation till forces reaches to 0.001 Ry/au.
I am using GGA+U.
So if possible can you please tell me the reason for this.
regards
--
Dr. Bipul Rakshit
Research Associate,
Institute of Physics (IOP),
Bhubaneswar- 751 005
Orissa
India
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Message: 3
Date: Mon, 27 Apr 2015 10:02:47 +0200
From: Giovanni Cantele <[email protected]>
Subject: Re: [Pw_forum] Doubt about dipole correction in ZnO
To: PWSCF Forum <[email protected]>
Message-ID: <[email protected]>
Content-Type: text/plain; charset="us-ascii"
Dear Bipul,
it seems to me that you attached the input for the 12 ZnO double layer run,
that is the one that works! Could you please send the one for 8 DL?
Giovanni
> On 27 Apr 2015, at 07:24, Bipul Rakshit <[email protected]> wrote:
>
>
> Dear PWscf Users,
> I have one doubt on dipole correction applied. My case is Au-ZnO slab (6Au
> layer and 8/12 Double Layer of ZnO and 20 Angstrom Vacuum). With this mail I
> am sending pdf in which I ploted the potential vs Layers for 8 double layer
> (DL) and 12DL of ZnO. In both cases I applied dipole correction. But for 8 DL
> I didn't get the constant potential in vacuum. But for 12 DL i got it which
> is expected.
> So is there any criteria that we have to choose some minimum Double Layer of
> ZnO to get the correct result. Or I am doing some mistake in calculation for
> 8 DL of ZnO because of which I am not getting the constant potential in
> vacuum. With this mail I am also sending my input file for dipole correction.
> I am using experimental lattice constant and At first i relax the calculation
> till forces reaches to 0.001 Ry/au.
> I am using GGA+U.
> So if possible can you please tell me the reason for this.
> regards
>
>
> --
> Dr. Bipul Rakshit
> Research Associate,
> Institute of Physics (IOP),
> Bhubaneswar- 751 005
> Orissa
> India
> <Dipole-ZnO.pdf><scf-dipole.in>_______________________________________________
> Pw_forum mailing list
> [email protected]
> http://pwscf.org/mailman/listinfo/pw_forum
--
Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: [email protected]
Phone: +39 081 676910
Skype contact: giocan74
ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele
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Message: 4
Date: Mon, 27 Apr 2015 10:08:13 +0200
From: Giuseppe Mattioli <[email protected]>
Subject: Re: [Pw_forum] Sakthi
To: [email protected]
Message-ID: <3036373.j72bJeQ6Ff@amore2>
Content-Type: text/plain; charset="ISO-8859-1"
With dos.x, of course... Read *all* the manuals and examples please.
HTH
Giuseppe
On Monday, April 27, 2015 10:48:05 AM sakthivel durai wrote:
> Dear all,
> how to calculate spin up and spin down DOS digram in my material
> system is Ni2MnGa heusler alloy..
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v. Salaria Km 29,300 - C.P. 10
I 00015 - Monterotondo Stazione (RM), Italy
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ResearcherID: F-6308-2012
------------------------------
Message: 5
Date: Mon, 27 Apr 2015 13:43:37 +0530
From: Bipul Rakshit <[email protected]>
Subject: Re: [Pw_forum] Doubt about dipole correction in ZnO
To: PWSCF Forum <[email protected]>
Message-ID:
<cacdjlx5jp3z+qxgp6qa5xyzzutzxkyugdgtdwn6pt9yft1a...@mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Dear Giovanni,
Here is the input file for the 8DL ZnO
On Mon, Apr 27, 2015 at 1:32 PM, Giovanni Cantele <
[email protected]> wrote:
> Dear Bipul,
>
> it seems to me that you attached the input for the 12 ZnO double layer
> run, that is the one that works! Could you please send the one for 8 DL?
>
> Giovanni
>
>
> On 27 Apr 2015, at 07:24, Bipul Rakshit <[email protected]> wrote:
>
>
> Dear PWscf Users,
> I have one doubt on dipole correction applied. My case is Au-ZnO slab (6Au
> layer and 8/12 Double Layer of ZnO and 20 Angstrom Vacuum). With this mail
> I am sending pdf in which I ploted the potential vs Layers for 8 double
> layer (DL) and 12DL of ZnO. In both cases I applied dipole correction. But
> for 8 DL I didn't get the constant potential in vacuum. But for 12 DL i got
> it which is expected.
> So is there any criteria that we have to choose some minimum Double Layer
> of ZnO to get the correct result. Or I am doing some mistake in calculation
> for 8 DL of ZnO because of which I am not getting the constant potential in
> vacuum. With this mail I am also sending my input file for dipole
> correction.
> I am using experimental lattice constant and At first i relax the
> calculation till forces reaches to 0.001 Ry/au.
> I am using GGA+U.
> So if possible can you please tell me the reason for this.
> regards
>
>
> --
> Dr. Bipul Rakshit
> Research Associate,
> Institute of Physics (IOP),
> Bhubaneswar- 751 005
> Orissa
> India
> <Dipole-ZnO.pdf><scf-dipole.in>
> _______________________________________________
> Pw_forum mailing list
> [email protected]
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: [email protected]
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.na.infn.it/~cantele
>
>
> _______________________________________________
> Pw_forum mailing list
> [email protected]
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
Dr. Bipul Rakshit
Research Associate,
Institute of Physics (IOP),
Bhubaneswar- 751 005
Orissa
India
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------------------------------
Message: 6
Date: Mon, 27 Apr 2015 10:38:34 +0200
From: Giovanni Cantele <[email protected]>
Subject: Re: [Pw_forum] Sakthi
To: PWSCF Forum <[email protected]>
Message-ID: <[email protected]>
Content-Type: text/plain; charset=us-ascii
> On 27 Apr 2015, at 07:18, sakthivel durai <[email protected]> wrote:
>
> Dear all,
> how to calculate spin up and spin down DOS digram in my material
>system is Ni2MnGa heusler alloy..
> _______________________________________________
> Pw_forum mailing list
> [email protected]
> http://pwscf.org/mailman/listinfo/pw_forum
start having a look to PP/examples/example02 to see how to calculate the
spin-resolved DOS of a magnetic material.
Giovanni
--
Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: [email protected]
Phone: +39 081 676910
Skype contact: giocan74
ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele
------------------------------
Message: 7
Date: Mon, 27 Apr 2015 11:24:31 +0200
From: Giovanni Cantele <[email protected]>
Subject: Re: [Pw_forum] Doubt about dipole correction in ZnO
To: PWSCF Forum <[email protected]>
Message-ID: <[email protected]>
Content-Type: text/plain; charset="us-ascii"
the emaxpos corresponds to the position of the maximum of the saw-like
potential, so basically the position where the potential discontinuity occurs
(see in your plot for the 12 DL system, the discontinuity around ~ 52 A).
Now, if you do carefully see the last input you sent (for 8 DL), such a
discontinuity occurs at ~ 0.8081 * 16.035 * 6.141 * 0.529177 A ~ 42.1 A. From
the plot such a position
corresponds to the metallic Au layer, so your setting is wrong. The way in
which you could figure out that there is something wrong (and not that there is
a minimum ZnO width for obtaining the correct result) is that you cannot see
any discontinuity in the potential plot (black line), even though you set it up
in the input.
The cell size is 16.035 * 6.141 * 0.529177 A ~ 51.1 A, atoms go from ~ 14 to ~
45 A, for a total width 45-14 A = 31 A. Being the vacuum space ~ 20 A, you can
put the discontinuity at about z = 4 A (see 10 A far a way from the two closest
Au and ZnO layers) => emaxpos = 4 / 51.1 ~ 0.08, if I did non mistakes.
Please check if this setting solve you problem.
Giovanni
> On 27 Apr 2015, at 10:13, Bipul Rakshit <[email protected]> wrote:
>
> Dear Giovanni,
> Here is the input file for the 8DL ZnO
>
> On Mon, Apr 27, 2015 at 1:32 PM, Giovanni Cantele
> <[email protected] <mailto:[email protected]>> wrote:
> Dear Bipul,
>
> it seems to me that you attached the input for the 12 ZnO double layer run,
> that is the one that works! Could you please send the one for 8 DL?
>
> Giovanni
>
>
>> On 27 Apr 2015, at 07:24, Bipul Rakshit <[email protected]
>> <mailto:[email protected]>> wrote:
>>
>>
>> Dear PWscf Users,
>> I have one doubt on dipole correction applied. My case is Au-ZnO slab (6Au
>> layer and 8/12 Double Layer of ZnO and 20 Angstrom Vacuum). With this mail I
>> am sending pdf in which I ploted the potential vs Layers for 8 double layer
>> (DL) and 12DL of ZnO. In both cases I applied dipole correction. But for 8
>> DL I didn't get the constant potential in vacuum. But for 12 DL i got it
>> which is expected.
>> So is there any criteria that we have to choose some minimum Double Layer of
>> ZnO to get the correct result. Or I am doing some mistake in calculation for
>> 8 DL of ZnO because of which I am not getting the constant potential in
>> vacuum. With this mail I am also sending my input file for dipole correction.
>> I am using experimental lattice constant and At first i relax the
>> calculation till forces reaches to 0.001 Ry/au.
>> I am using GGA+U.
>> So if possible can you please tell me the reason for this.
>> regards
>>
>>
>> --
>> Dr. Bipul Rakshit
>> Research Associate,
>> Institute of Physics (IOP),
>> Bhubaneswar- 751 005
>> Orissa
>> India
>> <Dipole-ZnO.pdf><scf-dipole.in
>> <http://scf-dipole.in/>>_______________________________________________
>> Pw_forum mailing list
>> [email protected] <mailto:[email protected]>
>> http://pwscf.org/mailman/listinfo/pw_forum
>> <http://pwscf.org/mailman/listinfo/pw_forum>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: [email protected] <mailto:[email protected]>
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> <http://www.researcherid.com/rid/A-1951-2009>
> Web page: http://people.na.infn.it/~cantele
> <http://people.na.infn.it/~cantele>
>
>
> _______________________________________________
> Pw_forum mailing list
> [email protected] <mailto:[email protected]>
> http://pwscf.org/mailman/listinfo/pw_forum
> <http://pwscf.org/mailman/listinfo/pw_forum>
>
>
>
> --
> Dr. Bipul Rakshit
> Research Associate,
> Institute of Physics (IOP),
> Bhubaneswar- 751 005
> Orissa
> India
> <scf-dipole.in>_______________________________________________
> Pw_forum mailing list
> [email protected]
> http://pwscf.org/mailman/listinfo/pw_forum
--
Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: [email protected]
Phone: +39 081 676910
Skype contact: giocan74
ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele
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