date:20150609

Re: [Wien] (no subject)

2015-06-09 Thread Nazia Erum

Thanks Mr. Rahnama but the question is still there that why zero kelvin DFT 
based calculations are compared with experimentally calculated values at > 0 K 
temp"

 thanks

 



Date: Tue, 9 Jun 2015 12:12:06 +
From: rahn...@hsu.ac.ir
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] (no subject)



Dear Sikander,
DFT based calculations are the ground state calculations. In this state, Energy 
of system without any perturbation is minimum at Zero K.
Regards,
Rahnama




From: "sikandar azam" 
To: wien@zeus.theochem.tuwien.ac.at
Sent: Tuesday, June 9, 2015 2:32:33 PM
Subject: [Wien] (no subject)





Dear All
Please answer me this question
explain why zero kelvin DFT based calculations are compared with experimentally 
calculated values at >0 K temp"

with regards
sikander
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Re: [Wien] Unusually long cpu time in lapw1

2015-06-09 Thread Pascal Boulet


All right, thank you for the answer, and good to know. Well, in fact I have 
never investigated H-containing system with Wien2k so far.

Pascal


Le 9 juin 2015 à 16:25, Laurence Marks  a écrit :

> He is right to use 3 when there are small RMTs such as ~0.5 for H.
> 
> ---
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> http://www.numis.northwestern.edu
> Corrosion in 4D http://MURI4D.numis.northwestern.edu
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what nobody 
> else has thought"
> Albert Szent-Gyorgi
> 
> On Jun 9, 2015 09:24, "Pascal Boulet"  wrote:
> 
> Hello,
> 
> Why do you set rkmax to such a small value (3)? My little experience tells me 
> that the larger rkmax the better the accuracy of the calculation. The  
> default value of 7 is most of the time a good choice…
> 
> Pascal
> 
> Le 9 juin 2015 à 14:25, Farshad Nejadsattari  a écrit :
> 
>> Thank you professor Blaha for your guidance,
>> 
>>I think the problem was with the number of k-points that I used, I 
>> reduced the number and now the SCF cycles are being completed with less cpu 
>> time consumed.
>> 
>> with regards,
>> 
>> Farshad Nejadsattari
>> 
>> On Mon, Jun 8, 2015 at 2:14 PM, Peter Blaha  
>> wrote:
>> Clearly, 1000 k-points (at least in a first scf cycle) are much too much.
>> 
>> In any case, do:
>> 
>> topdoes it show a running lapw1 ? Is it using (near 100%) cpu time. ?
>> Is there enough memory on this computer ?
>> 
>> and check   case.output1(up ?)
>> 
>> It lists every k-point (matrix size and cpu-time. So even from a partial 
>> output1 file you
>> should see how long one k-point takes and can estimate how long all should 
>> last.
>> 
>> 
>> 
>> 
>> Am 08.06.2015 um 18:40 schrieb Farshad Nejadsattari:
>> Dear Professor Blaha and wien2k community,
>> 
>> I am working on a structure composed of Fe, Se, O, H and Li atoms, the 
>> initialization steps for the SCF calculations proceeded without any problem, 
>> though after almost
>> a week of running the calculations nonstop, the first iteration of the SCF 
>> cycle has not yet been completed, it is still at the lapw1 stage.
>> I have worked on other compounds of rather higher complexity and never 
>> have faced this type of problem, I would truly appreciate your assistance in 
>> resolving this issue.
>> 
>> I have attached my case.struct file below and in the initialization 
>> procedure I have used a separation energy of -6 Ry, 1000 k- points and an 
>> rkmax of 3 because of the
>> existence of hydrogen (I have also tried rkmax 5).
>> 
>> with regards,
>> 
>> Farshad Nejadsattari
>> 
>> 
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:  
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> 
>> 
>> -- 
>> -
>> Peter Blaha
>> Inst. Materials Chemistry, TU Vienna
>> Getreidemarkt 9, A-1060 Vienna, Austria
>> Tel: +43-1-5880115671
>> Fax: +43-1-5880115698
>> email: pbl...@theochem.tuwien.ac.at
>> -
>> ___
>> Wien mailing list
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> 
> --
> Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE
> Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 
> 13013 Marseille
> Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
> Site : http://allos.up.univ-mrs.fr/pascal - Email : pascal.bou...@univ-amu.fr
> Afin de respecter l'environnement, merci de n'imprimer cet email que si 
> nécessaire.
> 
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--
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Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 
13013 Marseille
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
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Re: [Wien] Unusually long cpu time in lapw1

2015-06-09 Thread Gavin Abo


WIEN2k-FAQ: How to set a good RKmax value?
http://www.wien2k.at/reg_user/faq/rkmax.html

On 6/9/2015 8:23 AM, Pascal Boulet wrote:


Hello,

Why do you set rkmax to such a small value (3)? My little experience 
tells me that the larger rkmax the better the accuracy of the 
calculation. The  default value of 7 is most of the time a good choice…


Pascal

Le 9 juin 2015 à 14:25, Farshad Nejadsattari > a écrit :



Thank you professor Blaha for your guidance,

   I think the problem was with the number of k-points that I used, I 
reduced the number and now the SCF cycles are being completed with 
less cpu time consumed.


with regards,

Farshad Nejadsattari

On Mon, Jun 8, 2015 at 2:14 PM, Peter Blaha 
mailto:pbl...@theochem.tuwien.ac.at>> 
wrote:


Clearly, 1000 k-points (at least in a first scf cycle) are much
too much.

In any case, do:

topdoes it show a running lapw1 ? Is it using (near 100%)
cpu time. ?
Is there enough memory on this computer ?

and check   case.output1(up ?)

It lists every k-point (matrix size and cpu-time. So even from a
partial output1 file you
should see how long one k-point takes and can estimate how long
all should last.




Am 08.06.2015 um 18:40 schrieb Farshad Nejadsattari:

Dear Professor Blaha and wien2k community,

I am working on a structure composed of Fe, Se, O, H and
Li atoms, the initialization steps for the SCF calculations
proceeded without any problem, though after almost
a week of running the calculations nonstop, the first
iteration of the SCF cycle has not yet been completed, it is
still at the lapw1 stage.
I have worked on other compounds of rather higher
complexity and never have faced this type of problem, I would
truly appreciate your assistance in resolving this issue.

I have attached my case.struct file below and in the
initialization procedure I have used a separation energy of
-6 Ry, 1000 k- points and an rkmax of 3 because of the
existence of hydrogen (I have also tried rkmax 5).

with regards,

Farshad Nejadsattari


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-- 
-

Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671 
Fax: +43-1-5880115698 
email: pbl...@theochem.tuwien.ac.at

-
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--
Pascal Boulet /- MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE/
Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie 
Niemen - 13013 Marseille

Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site : http://allos.up.univ-mrs.fr/pascal - Email : 
pascal.bou...@univ-amu.fr 
/Afin de respecter l'environnement, merci de n'imprimer cet email que 
si nécessaire./




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Re: [Wien] Unusually long cpu time in lapw1

2015-06-09 Thread Laurence Marks

He is right to use 3 when there are small RMTs such as ~0.5 for H.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Jun 9, 2015 09:24, "Pascal Boulet"  wrote:

>
>  Hello,
>
>  Why do you set rkmax to such a small value (3)? My little experience
> tells me that the larger rkmax the better the accuracy of the calculation.
> The  default value of 7 is most of the time a good choice…
>
>  Pascal
>
>  Le 9 juin 2015 à 14:25, Farshad Nejadsattari  a
> écrit :
>
>  Thank you professor Blaha for your guidance,
>
> I think the problem was with the number of k-points that I used, I
> reduced the number and now the SCF cycles are being completed with less cpu
> time consumed.
>
>  with regards,
>
>  Farshad Nejadsattari
>
> On Mon, Jun 8, 2015 at 2:14 PM, Peter Blaha 
> wrote:
>
>> Clearly, 1000 k-points (at least in a first scf cycle) are much too much.
>>
>> In any case, do:
>>
>> topdoes it show a running lapw1 ? Is it using (near 100%) cpu
>> time. ?
>> Is there enough memory on this computer ?
>>
>> and check   case.output1(up ?)
>>
>> It lists every k-point (matrix size and cpu-time. So even from a partial
>> output1 file you
>> should see how long one k-point takes and can estimate how long all
>> should last.
>>
>>
>>
>>
>> Am 08.06.2015 um 18:40 schrieb Farshad Nejadsattari:
>>
>>>  Dear Professor Blaha and wien2k community,
>>>
>>> I am working on a structure composed of Fe, Se, O, H and Li atoms,
>>> the initialization steps for the SCF calculations proceeded without any
>>> problem, though after almost
>>> a week of running the calculations nonstop, the first iteration of the
>>> SCF cycle has not yet been completed, it is still at the lapw1 stage.
>>> I have worked on other compounds of rather higher complexity and
>>> never have faced this type of problem, I would truly appreciate your
>>> assistance in resolving this issue.
>>>
>>> I have attached my case.struct file below and in the initialization
>>> procedure I have used a separation energy of -6 Ry, 1000 k- points and an
>>> rkmax of 3 because of the
>>> existence of hydrogen (I have also tried rkmax 5).
>>>
>>> with regards,
>>>
>>> Farshad Nejadsattari
>>>
>>>
>>>  ___
>>> Wien mailing list
>>> Wien@zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at:
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>
>>>
>> --
>> -
>> Peter Blaha
>> Inst. Materials Chemistry, TU Vienna
>> Getreidemarkt 9, A-1060 Vienna, Austria
>> Tel: +43-1-5880115671
>> Fax: +43-1-5880115698
>> email: pbl...@theochem.tuwien.ac.at
>> -
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
>  ___
> Wien mailing list
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> SEARCH the MAILING-LIST at:
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>
>
> --
>  Pascal Boulet *- MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE*
>  Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie
> Niemen - 13013 Marseille
>  Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
>  Site : http://allos.up.univ-mrs.fr/pascal - Email :
> pascal.bou...@univ-amu.fr
>  *Afin de respecter l'environnement, merci de n'imprimer cet email que si
> nécessaire.*
>
>
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Re: [Wien] Unusually long cpu time in lapw1

2015-06-09 Thread Pascal Boulet


Hello,

Why do you set rkmax to such a small value (3)? My little experience tells me 
that the larger rkmax the better the accuracy of the calculation. The  default 
value of 7 is most of the time a good choice…

Pascal

Le 9 juin 2015 à 14:25, Farshad Nejadsattari  a écrit :

> Thank you professor Blaha for your guidance,
> 
>I think the problem was with the number of k-points that I used, I reduced 
> the number and now the SCF cycles are being completed with less cpu time 
> consumed.
> 
> with regards,
> 
> Farshad Nejadsattari
> 
> On Mon, Jun 8, 2015 at 2:14 PM, Peter Blaha  
> wrote:
> Clearly, 1000 k-points (at least in a first scf cycle) are much too much.
> 
> In any case, do:
> 
> topdoes it show a running lapw1 ? Is it using (near 100%) cpu time. ?
> Is there enough memory on this computer ?
> 
> and check   case.output1(up ?)
> 
> It lists every k-point (matrix size and cpu-time. So even from a partial 
> output1 file you
> should see how long one k-point takes and can estimate how long all should 
> last.
> 
> 
> 
> 
> Am 08.06.2015 um 18:40 schrieb Farshad Nejadsattari:
> Dear Professor Blaha and wien2k community,
> 
> I am working on a structure composed of Fe, Se, O, H and Li atoms, the 
> initialization steps for the SCF calculations proceeded without any problem, 
> though after almost
> a week of running the calculations nonstop, the first iteration of the SCF 
> cycle has not yet been completed, it is still at the lapw1 stage.
> I have worked on other compounds of rather higher complexity and never 
> have faced this type of problem, I would truly appreciate your assistance in 
> resolving this issue.
> 
> I have attached my case.struct file below and in the initialization 
> procedure I have used a separation energy of -6 Ry, 1000 k- points and an 
> rkmax of 3 because of the
> existence of hydrogen (I have also tried rkmax 5).
> 
> with regards,
> 
> Farshad Nejadsattari
> 
> 
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 
> 
> -- 
> -
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pbl...@theochem.tuwien.ac.at
> -
> ___
> Wien mailing list
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> 
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> SEARCH the MAILING-LIST at:  
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--
Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE
Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 
13013 Marseille
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site : http://allos.up.univ-mrs.fr/pascal - Email : pascal.bou...@univ-amu.fr
Afin de respecter l'environnement, merci de n'imprimer cet email que si 
nécessaire.

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Re: [Wien] Unusually long cpu time in lapw1

2015-06-09 Thread Farshad Nejadsattari

Thank you professor Blaha for your guidance,

   I think the problem was with the number of k-points that I used, I
reduced the number and now the SCF cycles are being completed with less cpu
time consumed.

with regards,

Farshad Nejadsattari

On Mon, Jun 8, 2015 at 2:14 PM, Peter Blaha 
wrote:

> Clearly, 1000 k-points (at least in a first scf cycle) are much too much.
>
> In any case, do:
>
> topdoes it show a running lapw1 ? Is it using (near 100%) cpu
> time. ?
> Is there enough memory on this computer ?
>
> and check   case.output1(up ?)
>
> It lists every k-point (matrix size and cpu-time. So even from a partial
> output1 file you
> should see how long one k-point takes and can estimate how long all should
> last.
>
>
>
>
> Am 08.06.2015 um 18:40 schrieb Farshad Nejadsattari:
>
>> Dear Professor Blaha and wien2k community,
>>
>> I am working on a structure composed of Fe, Se, O, H and Li atoms,
>> the initialization steps for the SCF calculations proceeded without any
>> problem, though after almost
>> a week of running the calculations nonstop, the first iteration of the
>> SCF cycle has not yet been completed, it is still at the lapw1 stage.
>> I have worked on other compounds of rather higher complexity and
>> never have faced this type of problem, I would truly appreciate your
>> assistance in resolving this issue.
>>
>> I have attached my case.struct file below and in the initialization
>> procedure I have used a separation energy of -6 Ry, 1000 k- points and an
>> rkmax of 3 because of the
>> existence of hydrogen (I have also tried rkmax 5).
>>
>> with regards,
>>
>> Farshad Nejadsattari
>>
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
> --
> -
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pbl...@theochem.tuwien.ac.at
> -
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
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Re: [Wien] (no subject)

2015-06-09 Thread rahnama

Dear Sikander, 
DFT based calculations are the ground state calculations. In this state, Energy 
of system without any perturbation is minimum at Zero K. 
Regards, 
Rahnama 


From: "sikandar azam"  
To: wien@zeus.theochem.tuwien.ac.at 
Sent: Tuesday, June 9, 2015 2:32:33 PM 
Subject: [Wien] (no subject) 

Dear All 
Please answer me this question 
explain why zero kelvin DFT based calculations are compared with experimentally 
calculated values at >0 K temp" 
with regards 
sikander 

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[Wien] (no subject)

2015-06-09 Thread sikandar azam

Dear AllPlease answer me this questionexplain why zero kelvin DFT based 
calculations are compared with experimentally calculated values at >0 K temp"
with regardssikander___
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Re: [Wien] (no subject)

Re: [Wien] Unusually long cpu time in lapw1

Re: [Wien] Unusually long cpu time in lapw1

Re: [Wien] Unusually long cpu time in lapw1

Re: [Wien] Unusually long cpu time in lapw1

Re: [Wien] Unusually long cpu time in lapw1

Re: [Wien] (no subject)

[Wien] (no subject)

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