[Wien] [SPAM?] Wanier function ?
Benali Ben
kanoun_benali at yahoo.fr
Wed Mar 1 23:52:46 CET 2006
Dear users,
Is it possible to calculate the Wannier functions which can be defined as an overlap
matrix M(k,b)=<u(k) | u(k+b)>, where |u(k)> are the periodic part of the bloch
functions.
Is it possible to calculate M(k,b) matrix from Wien2k ? in which file I can read it ?
thank you for your advice
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Today's Topics:
1. Re: How to set the value of EMIN in case.in2 when calculating
the electron density plots? (Peter Blaha)
2. (no subject)
3. (no subject)
4. error "trsym: cannot find class" in calculating the Band
structure (hossien rahnama)
5. Re: Unknown error ! (reza osaty)
6. Re: Unknown error ! (Lyudmila Dobysheva)
7. Re: How to set the value of EMIN in case.in2 when calculating
the electron density plots? (Z.J.)
8. Re: Unknown error ! (reza osaty)
9. lapw1-forrtl error (eitel at iflysib.unlp.edu.ar)
10. 64-bit compiler (yxl at email.jlu.edu.cn)
11. AW: [Wien] lapw1-forrtl error (Gerhard Fecher)
12. AW: [Wien] 64-bit compiler (Gerhard Fecher)
13. Re: error "trsym: cannot find class" in calculating the Band
structure (Peter Blaha)
14. Re: optic problem : case.mme file lost (Peter Blaha)
15. Re: How to set the value of EMIN in case.in2 when calculating
the electron density plots? (Peter Blaha)
16. Re: How to set the value of EMIN in case.in2 when calculating
the electron density plots? (Z.J.)
17. problem for dos calculation (swarup saha)
18. Re: AW: [Wien] lapw1-forrtl error (eitel at iflysib.unlp.edu.ar)
19. Engel and Vosko GGA approximation ? (Benali Ben)
20. Re: How to set the value of EMIN in case.in2 when calculating
the electron density plots? (Z.J.)
21. Re: How to set the value of EMIN in case.in2 when
calculatingthe electron density plots? (Antoine Villesuzanne)
22. Re: How to set the value of EMIN in case.in2 when
calculatingthe electron density plots? (Z.J.)
23. Re: How to set the value of EMIN in case.in2 when
calculatingthe electron density plots? (Stefaan Cottenier)
24. Re: How to set the value of EMIN in case.in2 when
calculatingthe electron density plots? (Z.J.)
25. Re: eigenvectors not generated in output1 after runphonon
(Chandrika)
26. Re: eigenvectors not generated in output1 after runphonon
(L. D. Marks)
27. WIEN2k_06 (Peter Blaha)
28. Re: Engel and Vosko GGA approximation ? (Peter Blaha)
29. error in lapw0 (yxl at email.jlu.edu.cn)
30. Re: error in lapw0 (Torsten Andersen)
31. Re: eigenvectors not generated in output1 after runphonon
(Chandrika)
32. Kgen Segmentation fault (R?gis GAUTIER)
33. Re: Kgen Segmentation fault (Jeff Spirko)
34. Nolinear optical properties (Ali Reshak)
35. [Wien]Wien2k_06 compilation error (xliu)
36. Strange problem (Michael Gurnett)
37. Re: Strange clmsum problem (Michael Gurnett)
38. Re: Strange problem (L. D. Marks)
39. Re: Strange problem (Michael Gurnett)
40. lapw0_mpi (Chiung-Yuan Lin)
----------------------------------------------------------------------
Message: 1
Date: Tue, 21 Feb 2006 10:45:28 +0100 (CET)
From: Peter Blaha
Subject: Re: [Wien] How to set the value of EMIN in case.in2 when
calculating the electron density plots?
To: A Mailing list for WIEN2k users
Message-ID:
Content-Type: TEXT/PLAIN; charset=US-ASCII
> Hi,professor Cottenier,
Thank you very much for your reply. In the case.scf,does the line
"Energy to separate semicore and valencestates: 0.10462" of the last
cycle also give me the EMIN?
At some point you have to "think". WIEN2k isquite "automatized", for my taste
even too much.
First: think what kind of atoms you have. Lets take as an example: TiO2
Second: "guess" what should be valence, what is semicore or core for Ti and O ?
Check a periodic table, and also the case.outputst file, connected with the
selected E-core (usually -6 Ry)
------------------------------
Message: 2
Message-ID:
you should recognice that for
Ti: 1s,2s,2p is core; 3s,3p,4s and 3d will be in the "valence" (+ semicore)
O: is easier: 1s is core, 2s,2p is valence
Third: Naturally, the "real" valence electrons for Ti are 3d and 4s, while
3s,3p will be low lying "semicore" states. Exactly these states one wants
to cutoff, before plotting a "valence"-density. But this is YOUR decision,
no program can help you, (eg. one might also remove the O 2s sometimes)....
Fourth: Now how to find out, where are the Ti 3s and 3p states ?
1) check case.outputst, you will get a "guess" where they are (within 1-2 Ry)
2) check case.scf1 (see below)
------------------------------
Message: 3
Message-ID:
3p near -2.0; while O-2s is near -0.7
When you now compare with the eigenvalues, you see
2 x -3.69 obviously Ti 3s, and there are 2 because 2 Ti in the cell
6 x -1.9x Ti 3p
4 x -0.8 O-2s (4 oxygens in the unit-cell)
Fifth: Now what would you set as EMIN in case.in2 when you want to remove
the Ti 3s,3p states ????
All the best ....
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Titanium
OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
E( 0)= 0.3000
APW+lo
E( 0)= -3.7850 E(BOTTOM)= -4.395 E(TOP)= -3.175
LOCAL ORBITAL
E( 1)= -2.0300 E(BOTTOM)= -2.820 E(TOP)= -1.240
APW+lo
E( 1)= 0.3000
LOCAL ORBITAL
E( 2)= 0.3000 E(BOTTOM)= -0.260 E(TOP)= -200.000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O xygen
OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
E( 0)= -0.6600 E(BOTTOM)= -2.040 E(TOP)= 0.720
APW+lo
E( 0)= 0.3000
LOCAL ORBITAL
E( 1)= 0.3000
APW+lo
K= 0.12500 0.12500 0.08333 1
:RKM : MATRIX SIZE 619LOs: 46 RKM= 7.00 WEIGHT= 8.00 PGR:
EIGENVALUES ARE:
-3.6977368 -3.6962152 -1.9829928 -1.9809886 -1.9712380
-1.9689256 -1.9685534 -1.9661792 -0.8851528 -0.8031824
-0.7572251 -0.7487710 0.0082526 0.0410925 0.0653309
0.1332811 0.1344904 0.2260944 0.2486452 0.2685979
0.3286985 0.3647678 0.3735133 0.4164497 0.5852049
0.6131731 0.6160731 0.6366092 0.6416690 0.7659128
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.at WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------
------------------------------
Message: 4
Date: Tue, 21 Feb 2006 02:45:43 -0800 (PST)
From: hossien rahnama
Subject: [Wien] error "trsym: cannot find class" in calculating the
Band structure
To: wien at zeus.theochem.tuwien.ac.at
Message-ID: <20060221104543.56246.qmail at web34402.mail.mud.yahoo.com>
Content-Type: text/plain; charset="iso-8859-1"
Dear Prof. Blaha and Dear wien2k user,
Thank you very much for your attention. When I am calculating the Band structure after calculating the X irrep( Calculate irreducible representations) ,it gives the following error "trsym: cannot find class". Could you please let me know how can I get red of this error?
Best regards,
H.A.Rahnamaye aliabad
---------------------------------
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Message: 5
Date: Tue, 21 Feb 2006 02:59:18 -0800
From: "reza osaty"
Subject: Re: [Wien] Unknown error !
To: "A Mailing list for WIEN2k users"
Message-ID:
<729afc5f0602210259y8d6f910xe4bed7a0ff367916 at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Dear Lyudmila Dobysheva and wien2k users,
Thanks for your reply.
I * *executed this case with ' runsp_lapw -orb -cc 0.001' so i think
case.energyup must be exist.
But when i executed ' x lapw1 -up' , lapw2 -qtl ran successfully . But when
i executed 'x tetra -up ' , i saw the same unknown error !!!
Please guide me !
Best Regard,
osaty
On 2/21/06, Lyudmila Dobysheva wrote:
>
> On Tuesday 21 February 2006 10:26, reza osaty wrote:
> > When I want to run *lapw2 -qtl -up* for calculating D.O.S , I see two
> > errors in two cases:
> > *1- If I compile wien2k_05 with ifort 9.0 and mkl 7.2 then i see :*
> > forrtl: severe (24): end-of-file during read, unit 30, file
> > /home/user1/lapw/case/case.energyup
> > *2. If I use compiled wien2k ( use this file :
> WIEN2k_05_executables.tar)
> > PGFIO-F-217/formatted read/unit=30/attempt to read past end of file.
> > File name = case.energyup formatted, sequential access record = 1
> > In source file fermi.f, at line number 43
>
> Both cases mean that you do not have (or something wrong with) the file
> case.energyup. The second case shows that the problem is during the first
> reading from this file.
> It is to be constructed by lapw1.
> Either you didn't pass lapw1, or something happened with this file between
> lapw1 and *lapw2 -qtl -up*
> Or your lapw1 do not construct it? Maybe some old version had such
> feature?
>
> Best regards
> Lyudmila Dobysheva
> ------------------------------------------------------------------
> Phys.-Techn. Institute of | Tel.(home): 7 (3412) 442118
> Ural Br. of Russian Ac. of Sci. | Tel.(office): 7 (3412) 218988
> 426001 Izhevsk, ul.Kirova 132 | Fax: 7 (3412) 250614
> RUSSIA | E-mail: lyu at otf.fti.udmurtia.su
> ------------------------------------------------------------------
> http://fti.udm.ru/ltt/personals/dobysh.htm
> ------------------------------------------------------------------
>
> _______________________________________________
> Wien mailing list
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Message: 6
Date: Tue, 21 Feb 2006 15:37:10 +0400
From: Lyudmila Dobysheva
Subject: Re: [Wien] Unknown error !
To: A Mailing list for WIEN2k users
Message-ID: <200602211537.10166.lyu at otf.pti.udm.ru>
Content-Type: text/plain; charset="koi8-r"
On Tuesday 21 February 2006 14:59, reza osaty wrote:
> But when i executed ' x lapw1 -up' , lapw2 -qtl ran successfully . But
> when i executed 'x tetra -up ' , i saw the same unknown error !!!
What error? You do not give the information. If again it complains about file
case.energyup - check it.
If it requires energydn now make it by lapw1 -dn.
Best regards
Lyudmila Dobysheva
------------------------------------------------------------------
Phys.-Techn. Institute of | Tel.(home): 7 (3412) 442118
Ural Br. of Russian Ac. of Sci. | Tel.(office): 7 (3412) 218988
426001 Izhevsk, ul.Kirova 132 | Fax: 7 (3412) 250614
RUSSIA | E-mail: lyu at otf.fti.udmurtia.su
------------------------------------------------------------------
http://fti.udm.ru/ltt/personals/dobysh.htm
------------------------------------------------------------------
------------------------------
Message: 7
Date: Tue, 21 Feb 2006 20:51:41 +0800
From: "Z.J."
Subject: Re: [Wien] How to set the value of EMIN in case.in2 when
calculating the electron density plots?
To: "A Mailing list for WIEN2k users"
Message-ID: <88341f3f0602210451i2b71bcaao at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Well-beloved Professor Blaha,
Thank you very much for your detailed explain.I absolutely know the
essence.About the following two problems,will you give me some suggestions?
1) Are there other means to determine the coordinates of the plane for
ploting the electron density except using the software XcrysDen?
2) When calculating the electron density plots after performing the
calculations of DOS or Bandstructure,errors will always come.The solution I
adopt to resolve that problem is to continue running the last cycle of
scf. But that way is very time-consuming.Are there other better means to
solve that problem?
Thank you very much.
Best regards.
Yours sincerely,
Z.J.
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Message: 8
Date: Tue, 21 Feb 2006 06:22:48 -0800
From: "reza osaty"
Subject: Re: [Wien] Unknown error !
To: "A Mailing list for WIEN2k users"
Message-ID:
<729afc5f0602210622m7b571dbbl25d1d2ab94a86d5 at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Dear *Lyudmila Dobysheva* ,
Thanks in advance for your reply.
I forgot that i executed ' run_lapw *-p* -orb -cc 0.001' and I was running
lapw2 without *-p .*
I succesed to see D.O.S.
Best Regard,
On 2/21/06, Lyudmila Dobysheva wrote:
>
> On Tuesday 21 February 2006 14:59, reza osaty wrote:
> > But when i executed ' x lapw1 -up' , lapw2 -qtl ran successfully . But
> > when i executed 'x tetra -up ' , i saw the same unknown error !!!
>
> What error? You do not give the information. If again it complains about
> file
> case.energyup - check it.
> If it requires energydn now make it by lapw1 -dn.
>
> Best regards
> Lyudmila Dobysheva
> ------------------------------------------------------------------
> Phys.-Techn. Institute of | Tel.(home): 7 (3412) 442118
> Ural Br. of Russian Ac. of Sci. | Tel.(office): 7 (3412) 218988
> 426001 Izhevsk, ul.Kirova 132 | Fax: 7 (3412) 250614
> RUSSIA | E-mail: lyu at otf.fti.udmurtia.su
> ------------------------------------------------------------------
> http://fti.udm.ru/ltt/personals/dobysh.htm
> ------------------------------------------------------------------
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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Message: 9
Date: Tue, 21 Feb 2006 19:15:28 -0300
From: eitel at iflysib.unlp.edu.ar
Subject: [Wien] lapw1-forrtl error
To: A Mailing list for WIEN2k users
Message-ID: <1140560128.43fb91009c3ac at www.iflysib.unlp.edu.ar>
Content-Type: text/plain; charset=ISO-8859-1
Dear wien users.
I am running wien2k version 05, with operating system linux redhat 9.0, fortran
compiler 8.0 and math libraries mkl 8.0, the compilation was successful.
During the run, I met the following problem:
forrtl: severe (168): Program Exception - illegal instruction
Image PC Routine Line Source
lapw1 08264FB4 Unknown Unknown Unknown
lapw1 08139A49 Unknown Unknown Unknown
lapw1 0804E775 Unknown Unknown Unknown
lapw1 0806ABCB Unknown Unknown Unknown
lapw1 080481D5 Unknown Unknown Unknown
lapw1 0842CED3 Unknown Unknown Unknown
lapw1 08048101 Unknown Unknown Unknown
I would be very thankfull if you could advice me what else I can try to
do in this situation.
Eitel Peltzer
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------------------------------
Message: 10
Date: Wed, 22 Feb 2006 08:58:19 +0800
From:
Subject: [Wien] 64-bit compiler
To:
Message-ID: <1140569899.43fbb72b9451f at email.jlu.edu.cn>
Content-Type: text/plain; charset=gb2312
Dear users,
My linux version is Centos ,I have installed intel ifort compiler.When i compile wien2k ,there appearces many errors.It has three kinds errors:
syntax error
illegal character in statement lable field
error: atpar.f
I have been doing this for a weeks and I'm in difficulty,Please help me!
i'll be appreciated.
yours sincerely,
hongxia
------------------------------
Message: 11
Date: Wed, 22 Feb 2006 09:41:45 +0100
From: "Gerhard Fecher"
Subject: AW: [Wien] lapw1-forrtl error
To: "A Mailing list for WIEN2k users"
Message-ID:
<1C8D2CA2FBAD5F42B366A87718010B0C0261C1DE at EXCHANGE03.zdv.Uni-Mainz.DE>
Content-Type: text/plain; charset="iso-8859-1"
I suggest to upgrade the Intel compiler (8.0 seems to be very buggy) use also the latest mkl.
-----Ursprüngliche Nachricht-----
Von: wien-bounces at zeus.theochem.tuwien.ac.at im Auftrag von eitel at iflysib.unlp.edu.ar
Gesendet: Di 21.02.2006 23:15
An: A Mailing list for WIEN2k users
Betreff: [Wien] lapw1-forrtl error
Dear wien users.
I am running wien2k version 05, with operating system linux redhat 9.0, fortran
compiler 8.0 and math libraries mkl 8.0, the compilation was successful.
During the run, I met the following problem:
forrtl: severe (168): Program Exception - illegal instruction
Image PC Routine Line Source
lapw1 08264FB4 Unknown Unknown Unknown
lapw1 08139A49 Unknown Unknown Unknown
lapw1 0804E775 Unknown Unknown Unknown
lapw1 0806ABCB Unknown Unknown Unknown
lapw1 080481D5 Unknown Unknown Unknown
lapw1 0842CED3 Unknown Unknown Unknown
lapw1 08048101 Unknown Unknown Unknown
I would be very thankfull if you could advice me what else I can try to
do in this situation.
Eitel Peltzer
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Message: 12
Date: Wed, 22 Feb 2006 09:46:39 +0100
From: "Gerhard Fecher"
Subject: AW: [Wien] 64-bit compiler
To: "A Mailing list for WIEN2k users"
Message-ID:
<1C8D2CA2FBAD5F42B366A87718010B0C0261C1E0 at EXCHANGE03.zdv.Uni-Mainz.DE>
Content-Type: text/plain; charset="iso-8859-1"
Sounds like something missing in the compiler options, it seemingly does not recognize or use free form format.
Check the manual.
-----Ursprüngliche Nachricht-----
Von: wien-bounces at zeus.theochem.tuwien.ac.at im Auftrag von yxl at email.jlu.edu.cn
Gesendet: Mi 22.02.2006 01:58
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] 64-bit compiler
Dear users,
My linux version is Centos ,I have installed intel ifort compiler.When i compile wien2k ,there appearces many errors.It has three kinds errors:
=== message truncated ===
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