Re: [Wien] Please help with wannier90 error?

[Elias Assmann]

Dear Yukio Watanabe,

I am taking this to the Wien2k mailing list for the benefit of other users.

On 07/03/2016 08:27 AM, Yukio Watanabe wrote:
> After the standard scf, I could go to "write_inwplot" without error 
> messages. In the next step, I encountered the following error: 
> 
> [we@localhost GaAs-W]$ x wplot -wf 1
>  written on 24Jun2016 at 14:29:29 
> forrtl: fatal error (24): reached the end of the file during reading unit 32, 
> file  /home/we/W/out/exerciseX/GaAs-MLWF/GaAs-W/GaAs-W.chk
> Image  PCRoutineLineSource
>  
> wplotc 0048CC83  Unknown   Unknown  Unknown
> wplotc 004B8844  Unknown   Unknown  Unknown
> wplotc 0042AF3C  main2_.R  180  main.F
> wplotc 004035AE  MAIN__ 61  wplot.f
> wplotc 004030DE  Unknown   Unknown  Unknown
> libc.so.6  2AD36C429B15  Unknown   Unknown  Unknown
> wplotc 00402FE9  Unknown   Unknown  Unknown
> 0.002u 0.006s 0:00.00 0.0%0+0k 0+16io 0pf+0w
> error: command   /home/we/W/w14/wplotc wplot.def 1   failed

That sounds like Wannier90's “checkpoint” file ‘case.chk’ is incomplete
or missing.  Did ‘w2w’ and ‘wannier90’ run properly before ‘wplot’?


Elias




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Re: [Wien] please help about error in lapwdm in GGA+U approach‏

[Gavin Abo]

As posted previously, probably nobody can help you with the information 
that you have provided [ 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14046.html ].


Error in LAPW2DM is usually because the calculation fails the spin orbit 
determinant (so-det) check [ 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12513.html ].


Spin orbit calculations might not work correctly unless your using 
WIEN2k 14.2 with the source code fix to symmetso's clmchange.f [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12595.html 
].


Using WIEN2k 14.2 or an older version?
What source code changes have been made (applied or didn't apply the 
source code fix to clmchange.f)?


The answers to the two questions above are just another way of saying 
the "I am running wien version xxx" as shown at 
http://www.wien2k.at/reg_user/mailing_list/ .


Before, you showed that you had a case were E-bottom could not be found 
(i.e., was -200) [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg14022.html 
].  Which is similar to having E-top could not be found [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12625.html 
].  From all the recent posts, it can be seen that the problem could be 
caused by the input not being ok (usually, a bad struct file or 
sometimes a problem with case.in1) [ 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14049.html ].  
If it is a problem with case.in1, information in other files like 
case.scf1 might be needed similar to what is shown in the FAQs [ 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14021.html , 
http://www.wien2k.at/reg_user/faq/scf.html ].


However, I suspect that your problem is more likely with the case.struct 
file.  The symmetso program might change the symmetry depending on the 
direction of magnetization in case.inso [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09897.html 
].  So the case.struct file before running symmetso and the case.inso 
file are not available to us for determining why the outputted 
case.struct from symmetso probably has incorrect or missing symmetry 
operations that do not pass the so-det check.


On 4/2/2016 1:03 AM, mitra narimani wrote:

Hi dear wien users
When I run my calculations in GGA+U approach, I contact to a problem 
in first sycle of my run: error in lapwdm
my calculations are in presence of spin orbit interaction and my case 
is Np0.03Sc0.97PdBi. I send this email for the second time, please 
help and guide me to solve this problem.

Thank you very much

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[Wien] please help about error in lapwdm in GGA+U approach‏

[mitra narimani]

Hi dear wien users
When I run my calculations in GGA+U approach, I contact to a problem in
first sycle of my run: error in lapwdm
my calculations are in presence of spin orbit interaction and my case is
Np0.03Sc0.97PdBi. I send this email for the second time, please help and
guide me to solve this problem.
Thank you very much
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[Wien] please help!

[Nacir GUECHI]

Hi Dear all.
 I did experimental research and simulation of solid materials: FeNi, FeNiCo, 
AIn2P2 (A = Ca, Sr, Ba). now I want use Wien2k to calculate  the structural , 
elastic, electronic and optical properties of some recently developed solid 
materials. i downlaoded the latest version of wien2k.  please coud i use it, is 
everyone can use the  2000th license of WIEN2k?
and how coud i find the 2000th license? 
**
Nacir GUECHI
Docteur en Physique du solide.Enseignant-Chercheur à l'université du Dr. Yahia 
FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des surfaces 
et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 
(Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/___
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Re: [Wien] Please help in Wien 2k setup

[Gavin Abo]

You need to explain where you are in the setup and what the problem 
(error message) is.


On 9/17/2015 9:51 AM, Mohammed S. Mohammed wrote:

Please help!!
I have a work station Dell Precision T5500 with two processors each 6 core and 
16 G-Ram.
The problem that i can not complete the Wien 2k setup on my system, my 
operating system is Scientific Lunix 7.
Please help my to make this step.
Thank you
Yours
Mohammed Said Abu-Elmagd

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[Wien] Please help in Wien 2k setup

[Mohammed S. Mohammed]

Please help!!
I have a work station Dell Precision T5500 with two processors each 6 core and 
16 G-Ram.
The problem that i can not complete the Wien 2k setup on my system, my 
operating system is Scientific Lunix 7.
Please help my to make this step.
Thank you
Yours
Mohammed Said Abu-Elmagd

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Re: [Wien] Please help me

[kalsoom Khan]

Thanks sir F. Tran.

Please sir could you help me to provide the email address of any specialist who 
can work here in Europe. So that i should contact with him/her for  GW method.
With best regards
Kalsoom



On Thursday, February 6, 2014 1:38 PM, "t...@theochem.tuwien.ac.at" 
 wrote:
 
There is no GW module officially included in WIEN2k, but a separate
GW code being developed by Mr. Hong Jiang:
http://www.chem.pku.edu.cn/jianghgroup/codes/fhi-gap.html

Be aware that GW calculations require important computational ressources.

F. Tran


On Thu, 6 Feb 2014, kalsoom Khan wrote:

> Dear All
> Please some one help me that can i do calculation using GW method in Wien2k.
> If yes then how please help me.
> with best regards
> Kalsoom
> 
>
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Re: [Wien] Please help me

[tran]

There is no GW module officially included in WIEN2k, but a separate
GW code being developed by Mr. Hong Jiang:
http://www.chem.pku.edu.cn/jianghgroup/codes/fhi-gap.html

Be aware that GW calculations require important computational ressources.

F. Tran

On Thu, 6 Feb 2014, kalsoom Khan wrote:


Dear All
Please some one help me that can i do calculation using GW method in Wien2k.
If yes then how please help me.
with best regards
Kalsoom



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[Wien] Please help me

[kalsoom Khan]

Dear All
Please some one help me that can i do calculation using GW method in Wien2k. If 
yes then how please help me.
with best regards
Kalsoom___
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Re: [Wien] Please help me

[Gavin Abo]

Did you enter the structure correctly into Wien2k for the R-3 spacegroup 
[http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05100.html]?


Note: If you do cif2struct, setrmt, and save the structure in StructGen, 
then you should see an incorrect structure with atoms overlapping in 
xcrysden.  On the hand, you could use Edit->Edit Data->Unit Cell in 
VESTA [http://jp-minerals.org/vesta] to change the cif file from space 
group setting 1 to 2.  Then, use cif2struct on the setting 2 cif file.


On 11/16/2013 2:43 AM, kalsoom Khan wrote:

Dear All
In the attachment there is CIF file, i want to run the SCF but i 
failed, so please some one help me that whats the problem.

with regards
K.K khan


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[Wien] Please help me

[kalsoom Khan]

Dear All
In the attachment there is CIF file, i want to run the SCF but i failed, so 
please some one help me that whats the problem.
with regards
K.K khan

413880.cif
Description: x-unknown/cif
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[Wien] please help me

[shahram solimanpour]

Dear Wien2k users,
can the pressure be controlled in the calculation of elastic constants?
i.e. is its value exactly equal to zero ?
please help me .
Sincerely Yours,
Shahram Soleimanpour

-- 
?? ??? ?? ??? ??? ??? ?? ? ??? ?
??  ?? ?? ??? ?? 
??? ??  ? ?? ??? ? ? ???

*$h at hr@m*
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[Wien] Please help for AFM calculation

[Madhav Ghimire]

Dear all,
 I am trying to perform the AFM calculations on iridate compounds a
number of times by following the faq provided in
http://www.wien2k.at/reg_user/faq/afm.html.  For that, I selected the afm
calculation from w2web and edit the case.inst (as guided in wien2k
userguide for NiO case). I flipped the spin for Ir and equal occupancy for
O atoms as shown below.
Ir
Xe 5
4, 3,3.0  N
4, 3,3.0  N
4,-4,4.0  N
4,-4,4.0  N
5, 2,2.0  N
5, 2,2.0  N
5,-3,1.0  N  <=== spin flipped
5,-3,2.0  N  <=== spin flipped
6,-1,1.0  N
6,-1,1.0  N
Na
Ne 1
3,-1,1.0  N
3,-1,0.0  N
..
..
..
O
He 3
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N  <=== equal occup for up/dn
2,-2,1.0  N  <=== equal occup for up/dn
O
He 3
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N  <=== equal occup for up/dn
2,-2,1.0  N  <=== equal occup for up/dn

<=== indicates the region where I flipped the spin/equal occup for up/dn in
case.inst.
After saving this, I continue with lstart upto spin-polarized mode. Then
selected antiferromagnetic calculation>>
continued with >> yes continue with afminput
   >> x afminput
   >> specified TRANSLATION VECTOR as 0.0, 0.0, 0.66 for Ir.
While executing the command, I got the following information:

case.struct_supergroup present
 The super and subgroups are KLASSENGLEICH
 You must specify a translation vector which transforms the
 spin-up into the spin-dn atom (e.g.: 0.5,0.5,0.5 for AFM bcc Cr)!
rrot not found
0.007u 0.000s 0:00.01 0.0%  0+0k 8+0io 0pf+0w

Here, I found that rrot not found.
Due to this, case.inclmcopy_st is completely empty and shows an error in
scf cycles as

>   stop error: the required input file naioafm.inclmcopy for the next step 
> could not be found

Could anyone help me to identify where I did mistake and how I have to
generate the case.struct_supergroup. I will be very thankful and glad to
you.
Thanks in advance
-- 
M. P. Ghimire
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[Wien] Please help for AFM calculation

[Stefaan Cottenier]

>   I am trying to perform the AFM calculations on iridate compounds a
> number of times by following the faq provided in
> http://www.wien2k.at/reg_user/faq/afm.html.

Mind the 'or' at the end of step 5. The most straightforward procedure 
is to go up to step 5 only (i.e. use runsp_lapw, not runafm_lapw).

Step 6 can save you one half of the computation time, but is not so 
straightforward. If you run into trouble here, just go for the longer 
and easier procedure, and stop after step 5.

Stefaan



   For that, I selected the
> afm calculation from w2web and edit the case.inst (as guided in wien2k
> userguide for NiO case). I flipped the spin for Ir and equal occupancy
> for O atoms as shown below.
> Ir
> Xe 5
> 4, 3,3.0  N
> 4, 3,3.0  N
> 4,-4,4.0  N
> 4,-4,4.0  N
> 5, 2,2.0  N
> 5, 2,2.0  N
> 5,-3,1.0  N <=== spin flipped
> 5,-3,2.0  N <=== spin flipped
> 6,-1,1.0  N
> 6,-1,1.0  N
> Na
> Ne 1
> 3,-1,1.0  N
> 3,-1,0.0  N
> ..
> ..
> ..
> O
> He 3
> 2,-1,1.0  N
> 2,-1,1.0  N
> 2, 1,1.0  N
> 2, 1,1.0  N
> 2,-2,1.0  N <=== equal occup for up/dn
> 2,-2,1.0  N <=== equal occup for up/dn
> O
> He 3
> 2,-1,1.0  N
> 2,-1,1.0  N
> 2, 1,1.0  N
> 2, 1,1.0  N
> 2,-2,1.0  N <=== equal occup for up/dn
> 2,-2,1.0  N <=== equal occup for up/dn
>
> <=== indicates the region where I flipped the spin/equal occup for up/dn
> in case.inst.
> After saving this, I continue with lstart upto spin-polarized mode. Then
> selected antiferromagnetic calculation>>
> continued with >> yes continue with afminput
>  >> x afminput
>  >> specified TRANSLATION VECTOR as 0.0, 0.0, 0.66 for Ir.
> While executing the command, I got the following information:
>
> case.struct_supergroup present
>   The super and subgroups are KLASSENGLEICH
>   You must specify a translation vector which transforms the
>   spin-up into the spin-dn atom (e.g.: 0.5,0.5,0.5 for AFM bcc Cr)!
> rrot not found
> 0.007u 0.000s 0:00.01 0.0%0+0k 8+0io 0pf+0w
>
> Here, I found that rrot not found.
> Due to this, case.inclmcopy_st is completely empty and shows an error in
> scf cycles as
>
>>stop error: the required input file naioafm.inclmcopy for the next step 
>> could not be found
>
> Could anyone help me to identify where I did mistake and how I have to
> generate the case.struct_supergroup. I will be very thankful and glad to
> you.
> Thanks in advance
> --
> M. P. Ghimire
>
>
>
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[Wien] Please Help me!

[rang sabz]

Dear Wien Developers/ Mailing List Orgnaizers,
I have tried so many times to subscrib and recive from e-mails of mailing
list, but I just recive an e-mails as following context, all the times:

Send Wien mailing list submissions to
wien at zeus.theochem.tuwien.ac.at
To subscribe or unsubscribe via the World Wide Web, visit
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
or, via email, send a message with subject or body 'help' to
wien-request at zeus.theochem.tuwien.ac.at
You can reach the person managing the list at
wien-owner at zeus.theochem.tuwien.ac.at
When replying, please edit your Subject line so it is more specific
than "Re: Contents of Wien digest..."

May you please guide me about what I should do to resolve this problem?
Thank you.
Rang
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[Wien] please help me

[hossien rahnama]

Dear Ms. Vahedi,
Hello,?your?information is not enough and your question is not clear. please 
send other data.
Best regards,
Rahnama?
?Dr. H.A.Rahnamaye Aliabad
Department of physics,Tarbiat Moallem university of Sabzevar,
Sabzevar,Iran 





From: Hasti Vahedi 
To: wien at zeus.theochem.tuwien.ac.at
Sent: Tue, April 19, 2011 10:38:59 PM
Subject: [Wien] please help me


What can I do for investigating of system on antiferimagnetic state?
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[Wien] please help me

[Hasti Vahedi]

What can I do for investigating of system on antiferimagnetic state?
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[Wien] please help

[Peter Blaha]

As I said in my previous mail:

A paramagnetic state of a 4f compound does NOT mean that one should do a
unpolarized calculation.
Even in the paramagnetic case, one has local moments on each Gd site, but
they are no longer long range ordered, but randomly oriented, thus there
is no net magnetization.

Eventually you can try the effects of magnetic disorder and flip the spins
on two Gd atoms in your supercell (so that the net moment of the cell is again
zero, but you do not have the strict AF state anymore.

PS: I'd expect a rather small influence on the EFG on Cd by that. Other effects
(lattice expansion and phonons) may play a role too.

susanta mohanta schrieb:
> Dear Prof Peter Blaha,
> I have calculated spin polarised calculation in Gd(2*2*2)for Cd
> impurity and the results,hyperfine field, magnetic moment,electric
> field gradient reasonably matches with available literature.actually
> I am interested to find out the electric field gradient of Cd in Gd at room
> temperature which is paramagnetic, and thats why I have started unpolarised
> calculation,and faced the problem.So how to proceed in this regard?
> 
> with regards
> Susanta kumar Mohanta
> 
> 
> On Tue, Sep 16, 2008 at 10:51 AM, Peter Blaha 
> mailto:pblaha at theochem.tuwien.ac.at>> 
> wrote:
> 
> I'm not surprised that a Gd-supercell does NOT converge in an
> unpolarized calculation.
> 
> You have to consider the underlying physics: Gd metal has 7 4f
> electrons, thus in a polarized calculation this gives a rather stable
> situation, i.e. "all" 7 spin-up states are occupied, but all 7 spin-dn
> states empty.
> In an unpolarized case you must put 7 electrons into "3.5 states" (each
> state takes now 2 electrons!) and it is rather naturally that this will
> cause problems.
> 
> The VERY efficient mixer seems to manage this for pure Gd, but in the
> supercell there are many more degrees of freedom and thus convergence is
> much more difficult. Eventually, switching to TEMP and a rather large
> broadening will help to converge.
> 
> In any case, you have to ask yourself: what should this calculation be
> good for ?? Even above the Neel/Curie-point one has local magnetic
> moments (only the long range order has gone).
> 
> susanta mohanta schrieb:
>  >
>  > Dear all,
>  >
>  > I have finished spin polarised calculation for Gd(2*2*2
> supercell) with Cd
>  > impurity.But When I started with same structure for unpolarised
> calculation
>  > with RKMAX=7.5:GMAX=14 and 300kpoints(to begin with),the computation
>  > doesn;t seems to converge.After 200 cycle we noticed that both
> charge and
>  > energy are oscillating.So please help me in this regard.I have also
>  > calculated
>  > unpolarised calculation for pure Gd.So what may be the problem?
>  >
>  > with regards
>  > susanta
>  >
>  > --
>  > SUSANTA K MOHANTA
>  > RESEARCH SCHOLAR
>  > DEPT.OF PHYSICS
>  > IIT KHARAGPUR
>  > *
>  >
>  >
>  >
> 
>  >
>  > ___
>  > Wien mailing list
>  > Wien at zeus.theochem.tuwien.ac.at
> 
>  > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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> 
> 
> 
> 
> -- 
> SUSANTA K MOHANTA
> RESEARCH SCHOLAR
> DEPT.OF PHYSICS
> IIT KHARAGPUR
> *
> 
> 
> 
> 
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-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] please help

[susanta mohanta]

Dear Prof Peter Blaha,
I have calculated spin polarised calculation in Gd(2*2*2)for Cd
impurity and the results,hyperfine field, magnetic moment,electric
field gradient reasonably matches with available literature.actually
I am interested to find out the electric field gradient of Cd in Gd at room
temperature which is paramagnetic, and thats why I have started unpolarised
calculation,and faced the problem.So how to proceed in this regard?

with regards
Susanta kumar Mohanta


On Tue, Sep 16, 2008 at 10:51 AM, Peter Blaha
wrote:

> I'm not surprised that a Gd-supercell does NOT converge in an
> unpolarized calculation.
>
> You have to consider the underlying physics: Gd metal has 7 4f
> electrons, thus in a polarized calculation this gives a rather stable
> situation, i.e. "all" 7 spin-up states are occupied, but all 7 spin-dn
> states empty.
> In an unpolarized case you must put 7 electrons into "3.5 states" (each
> state takes now 2 electrons!) and it is rather naturally that this will
> cause problems.
>
> The VERY efficient mixer seems to manage this for pure Gd, but in the
> supercell there are many more degrees of freedom and thus convergence is
> much more difficult. Eventually, switching to TEMP and a rather large
> broadening will help to converge.
>
> In any case, you have to ask yourself: what should this calculation be
> good for ?? Even above the Neel/Curie-point one has local magnetic
> moments (only the long range order has gone).
>
> susanta mohanta schrieb:
> >
> > Dear all,
> >
> > I have finished spin polarised calculation for Gd(2*2*2 supercell) with
> Cd
> > impurity.But When I started with same structure for unpolarised
> calculation
> > with RKMAX=7.5:GMAX=14 and 300kpoints(to begin with),the computation
> > doesn;t seems to converge.After 200 cycle we noticed that both charge and
> > energy are oscillating.So please help me in this regard.I have also
> > calculated
> > unpolarised calculation for pure Gd.So what may be the problem?
> >
> > with regards
> > susanta
> >
> > --
> > SUSANTA K MOHANTA
> > RESEARCH SCHOLAR
> > DEPT.OF PHYSICS
> > IIT KHARAGPUR
> > *
> >
> >
> > 
> >
> > ___
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
SUSANTA K MOHANTA
RESEARCH SCHOLAR
DEPT.OF PHYSICS
IIT KHARAGPUR
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[Wien] please help

[Peter Blaha]

I'm not surprised that a Gd-supercell does NOT converge in an 
unpolarized calculation.

You have to consider the underlying physics: Gd metal has 7 4f 
electrons, thus in a polarized calculation this gives a rather stable 
situation, i.e. "all" 7 spin-up states are occupied, but all 7 spin-dn 
states empty.
In an unpolarized case you must put 7 electrons into "3.5 states" (each 
state takes now 2 electrons!) and it is rather naturally that this will 
cause problems.

The VERY efficient mixer seems to manage this for pure Gd, but in the 
supercell there are many more degrees of freedom and thus convergence is 
much more difficult. Eventually, switching to TEMP and a rather large 
broadening will help to converge.

In any case, you have to ask yourself: what should this calculation be 
good for ?? Even above the Neel/Curie-point one has local magnetic 
moments (only the long range order has gone).

susanta mohanta schrieb:
> 
> Dear all,
>  
> I have finished spin polarised calculation for Gd(2*2*2 supercell) with Cd
> impurity.But When I started with same structure for unpolarised calculation
> with RKMAX=7.5:GMAX=14 and 300kpoints(to begin with),the computation
> doesn;t seems to converge.After 200 cycle we noticed that both charge and
> energy are oscillating.So please help me in this regard.I have also 
> calculated
> unpolarised calculation for pure Gd.So what may be the problem?
>  
> with regards
> susanta
> 
> -- 
> SUSANTA K MOHANTA
> RESEARCH SCHOLAR
> DEPT.OF PHYSICS
> IIT KHARAGPUR
> *
> 
> 
> 
> 
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] please help

[susanta mohanta]

Dear all,

I have finished spin polarised calculation for Gd(2*2*2 supercell) with Cd
impurity.But When I started with same structure for unpolarised calculation
with RKMAX=7.5:GMAX=14 and 300kpoints(to begin with),the computation
doesn;t seems to converge.After 200 cycle we noticed that both charge and
energy are oscillating.So please help me in this regard.I have also
calculated
unpolarised calculation for pure Gd.So what may be the problem?

with regards
susanta

-- 
SUSANTA K MOHANTA
RESEARCH SCHOLAR
DEPT.OF PHYSICS
IIT KHARAGPUR
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