[Wien] Re: k.list

Belkadi Amina amina_belkadi2003 at yahoo.fr
Wed Oct 20 13:25:11 CEST 2004 

est ce que en change le fichier klist dans l'optimization ou bien en le prend par défaut
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Today's Topics:

1. Re: (no subject) (Torsten Andersen)
2. Re: Segmentation fault in LAPW1 on Opteron / gentoo (Torsten Andersen)
3. Re: lapw1.error in atomic energy calculation (Torsten Andersen)
4. spinpolarised calculation (Sabine Wurmehl)
5. Re: lapw1.error in atomic energy calculation (lin zhou)
6. k-point and "closed shell atoms" in atomic energy calculation (lin zhou)
7. Supercell and point simmetry (francesco d'acapito)
8. Re: k-point and "closed shell atoms" in atomic energy calculation (Stefaan Cottenier)
9. spin-orbit and forces (Stefaan Cottenier)
10. Re: memory managment and ifc 8.0 (Peter Blaha)
11. machines file and klist splitting (Fred Nastos)
12. Re: machines file and klist splitting (Stefaan Cottenier)
13. Re: machines file and klist splitting (Peter Blaha)
14. Re: spin-orbit and forces (Peter Blaha)
15. Re: spin-orbit and forces (Stefaan Cottenier)
16. Re: FSM in parallel? (Peter Blaha)
17. Re: Supercell and point simmetry (Peter Blaha)
18. compiling lstart with Lahey, Fortran REWIND. (Fred Nastos)
19. Re: machines file and klist splitting (Fred Nastos)
20. Re: compiling lstart with Lahey, Fortran REWIND. (Peter Blaha)
21. Re: k-point and "closed shell atoms" in atomic energy calculation (lin zhou)
22. how to generate valid struct file in atomic energy calculation (lin zhou)
23. Re: how to generate valid struct file in atomic energy
calculation (Peter Blaha)
24. phonon-workshop (Peter Blaha)
25. Low cpu usage on open-mosix Linux cluster (EB Lombardi)
26. Re: how to generate valid struct file in atomic energy calculation (lin zhou)
27. Re: Low cpu usage on open-mosix Linux cluster (Torsten Andersen)
28. Equivalent Positions (Travis Sefzik)
29. Problems with PORT minimization! (Timo Jacob)
30. Re: Problems with PORT minimization! (L. D. Marks)
31. Site occupancy in multi-atom cell (Shu Miao)
32. Re: Problems with PORT minimization! (Timo Jacob)
33. Re: Problems with PORT minimization! (L. D. Marks)
34. Re: Site occupancy in multi-atom cell (Stefaan Cottenier)
35. Re: Problems with PORT minimization! (Timo Jacob)
36. RE: Site occupancy in multi-atom cell (Jorissen Kevin)
37. forces and APW+lo (Leonardo Pisani)
38. total DOS error message (Sergio L. Palacios Diaz)
39. Re: Low cpu usage on open-mosix Linux cluster (EB Lombardi)
40. RE: forces and APW+lo (Jorissen Kevin)
41. Re: forces and APW+lo (georg at chem.au.dk)
42. Re: Low cpu usage on open-mosix Linux cluster (Torsten Andersen)
43. RE: Low cpu usage on open-mosix Linux cluster (Jorissen Kevin)
44. RE: total DOS error message (Jorissen Kevin)
45. RE: Low cpu usage on open-mosix Linux cluster (Jorissen Kevin)

--__--__--

Message: 1
Date: Fri, 15 Oct 2004 08:10:45 +0200
From: Torsten Andersen 
Organization: TU Kaiserslautern
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] (no subject)
Reply-To: wien at zeus.theochem.tuwien.ac.at

Dear Ms. Wurmehl,

use a recent version of Wien2k, with the new mixer. If you use an older 
version, the mixing factor is too big - reduce it to 0.01. Also be sure 
to include the spin-orbit calculation in the SCF from the beginning, and 
have a wide enough energy window for lapwso (-10 to 2.5 should work in 
many cases).

Sabine Wurmehl wrote:
> Dear wien2k-users,
> 
> when i do a spinpolarised calculation for my magnetic system the scf stops after a few
> cycles with error in lapw1. It was made sure, the broyden mixing factor
> is small (0.05), also changing to PRATTmixing did not solve the
> problem. EF should be also ok. A non spinpolarised calculation is
> successful without any problems. Starting the non spinpolarised
> converged calculation again, with spinpolarisation switch does not
> help. 

Yeah, you probably have to start from a clean init_lapw ; initso_lapw...

Best regards,
Torsten Andersen.


> 
> thanks and best regards
> 
> S. Wurmehl and F. Emmerling
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 

-- 
Dr. Torsten Andersen TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de http://www.physik.uni-kl.de/


--__--__--

Message: 2
Date: Fri, 15 Oct 2004 08:13:59 +0200
From: Torsten Andersen 
Organization: TU Kaiserslautern
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Segmentation fault in LAPW1 on Opteron / gentoo
Reply-To: wien at zeus.theochem.tuwien.ac.at

Dear Olivier,

I experienced the same thing with Opteron when I used the -O5 switch in 
the compiler. Something is buggy in the compiler or the ACML. Compiling 
with -O3 removed the problem for me, although then the speed went down 
on the test_case by a factor of two. However, the speed of the test_case 
is not enough - it also has to work for real systems.

Does anyone have optimized compiler options for the Opteron/PGI that 
also works beyond the test case?

Best regards,
Torsten Andersen.

wiener at arcscluster.caltech.edu wrote:
> Dear Wien2k team,
> 
> We are trying to use Wien2k_04.7 on a dual Opteron cluster running gentoo 
> linux. 
> I am compiling with the PGI-5.1 version of pgf90 and I am linking against 
> ACML-2.0/pgi64_mp . 
> I can get the package to compile with no errors and I can run the 
> test_case both in serial or parallel without problem. I can also run a 
> small case of mine both serial/parallel through a full run_lapw cycle 
> until convergence. However for an intermediate 16 atom supercell witha 
> central impurity, I get a segmentation fault, both in serial or parallel. 
> The memory usage seems to remain low however as I track it with 'top'.
> Does anyone have any suggestion? I appended below the output I get before 
> lapw1 crashes.
> Also, regarding the benchmark posted on the Wien2k site for dual opterons 
> with pgf90/ACML-2.0: was the code compiled in 64bit mode? was it allowing 
> for mp support? did it run fine besides the 'test_case' ?
> 
> Thanks,
> Olivier.
> 
> =================================================
> olivier at strongbad VNi_1e3k $ x lapw1 -p 
> starting parallel lapw1 at Thu Oct 14 18:34:26 PDT 2004
> -> starting parallel LAPW1 jobs at Thu Oct 14 18:34:26 PDT 2004
> Thu Oct 14 18:34:26 PDT 2004 -> Setting up case VNi_1e3k for parallel 
> execution
> Thu Oct 14 18:34:26 PDT 2004 -> of LAPW1
> Thu Oct 14 18:34:26 PDT 2004 -> 
> running LAPW1 in parallel mode (using .machines)
> Granularity set to 1
> Extrafine unset
> Thu Oct 14 18:34:26 PDT 2004 -> klist: 4
> Thu Oct 14 18:34:26 PDT 2004 -> machines: node002 node003 node004 
> node005
> Thu Oct 14 18:34:26 PDT 2004 -> procs: 4
> Thu Oct 14 18:34:26 PDT 2004 -> weigh(old): 1 1 1 1
> Thu Oct 14 18:34:26 PDT 2004 -> sumw: 4
> Thu Oct 14 18:34:26 PDT 2004 -> granularity: 1
> Thu Oct 14 18:34:26 PDT 2004 -> weigh(new): 1 1 1 1
> Thu Oct 14 18:34:26 PDT 2004 -> Splitting VNi_1e3k.klist.tmp into junks
> node002
> node003
> node004
> node005
> .machinetmp222
> 4 number_of_parallel_jobs
> prepare 1 on node002
> Thu Oct 14 18:34:26 PDT 2004 -> Creating klist 1 
> [1] 13562
> prepare 2 on node003
> Thu Oct 14 18:34:27 PDT 2004 -> Creating klist 2 
> [2] 13577
> prepare 3 on node004
> Thu Oct 14 18:34:28 PDT 2004 -> Creating klist 3 
> [3] 13592
> prepare 4 on node005
> Thu Oct 14 18:34:29 PDT 2004 -> Creating klist 4 
> [4] 13607
> 
> real 0m3.912s
> user 0m3.733s
> sys 0m0.095s
> [1] Done ( $remote $machine[$p] ...
> 
> real 0m3.691s
> user 0m3.565s
> sys 0m0.110s
> [2] Done ( $remote $machine[$p] ...
> waiting for all processes to complete
> 
> real 0m3.826s
> user 0m3.712s
> sys 0m0.096s
> 
> real 0m4.136s
> user 0m4.010s
> sys 0m0.106s
> [4] Done ( $remote $machine[$p] ...
> [3] + Done ( $remote $machine[$p] ...
> Thu Oct 14 18:34:33 PDT 2004 -> all processes done.
> ** LAPW1 crashed!
> 0.070u 0.137s 0:08.43 2.3% 0+0k 0+0io 0pf+0w
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 

-- 
Dr. Torsten Andersen TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de http://www.physik.uni-kl.de/


--__--__--

Message: 3
Date: Fri, 15 Oct 2004 08:18:39 +0200
From: Torsten Andersen 
Organization: TU Kaiserslautern
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] lapw1.error in atomic energy calculation
Reply-To: wien at zeus.theochem.tuwien.ac.at

Dear Mr. Zhou,

the struct file below is invalid. This file is in fixed-format, which 
means that every character has to be in the exact place where it should 
be... that NN thinks you have an "atom 0" is an indication that the file 
is not correctly built (alternatively that your compiler is corrupt).

Best regards,
Torsten Andersen.

lin zhou wrote:
> Dear all:
> When I caculate the atomic energy with FLAPW, there is error 
> information in Lapw1as follow:
> 'NN' - overlapping spheres
> 'NN' - RMT( 1)=2.30000 AND RMT( 0)=0.00000 
> 'NN' - SUMS TO 2.30000 GT NNN-DIST= 0.00000 
> 
> My struct file is:
> Title 
> 
> F LATTICE,NONEQUIV.ATOMS: 
> 1 
> MODE OF CALC=RELA 
> unit=bohr 
> 30.000000 30.000000 30.000000 90.000000 90.000000 
> 90.000000 
> ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 2
> Ni NPT= 781 R0=0.00005000 RMT= 2.3000 Z: 
> 28.0 
> LOCAL ROT MATRIX: 1.0000000 0.00! 00000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 48 NUMBER OF SYMMETRY OPERATIONS 
> 
> How to deal with this? Any comments are welcome.Thanks in advance.
> 
> Best regareds 
> 
> 
> ------------------------------------------------------------------------
> *Do You Yahoo!?*
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> 

-- 
Dr. Torsten Andersen TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de http://www.physik.uni-kl.de/


--__--__--

Message: 4
Date: Fri, 15 Oct 2004 09:00:28 +0200
From: "Sabine Wurmehl" 
To: 
Subject: [Wien] spinpolarised calculation
Reply-To: wien at zeus.theochem.tuwien.ac.at

Dear wien2k-users,

thanks to you for your help, i will try your suggetions.

Best regards, S. Wurmehl


--__--__--

Message: 5
Date: Fri, 15 Oct 2004 15:49:41 +0800 (CST)
From: lin zhou 
Subject: Re: [Wien] lapw1.error in atomic energy calculation
To: wien at zeus.theochem.tuwien.ac.at
Reply-To: wien at zeus.theochem.tuwien.ac.at

--0-953856146-1097826581=:33053
Content-Type: text/plain; charset=gb2312
Content-Transfer-Encoding: 8bit

Dear Andersen:
Thanks for your reply. could you tell me when calculate atomic energies (Ni for example)with FLAPW, how should we produce the correct struct file? I have no idea.
thanks in advance 





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--0-953856146-1097826581=:33053
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Content-Transfer-Encoding: 8bit

Dear Andersen:

   Thanks for your reply. could you tell me when calculate atomic energies (Ni for example)with FLAPW, how should we produce the correct struct file? I have no idea.

thanks in advance 





---------------------------------
Do You Yahoo!?

150ÍòÇúMP3·è¿ñËÑ£¬´øÄú´³ÈëÒôÀÖµîÌÃ
ÃÀÅ®Ã÷ÐÇÓ¦Óо¡ÓУ¬ËѱéÃÀͼ¡¢ÑÞͼºÍ¿áͼ

1G¾ÍÊÇ1000Õ×£¬ÑÅ»¢µçÓÊ×ÔÖúÀ©ÈÝ£¡
--0-953856146-1097826581=:33053--


--__--__--

Message: 6
Date: Fri, 15 Oct 2004 15:54:57 +0800 (CST)
From: lin zhou 
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] k-point and "closed shell atoms" in atomic energy calculation
Reply-To: wien at zeus.theochem.tuwien.ac.at

--0-1426866071-1097826897=:62027
Content-Type: text/plain; charset=gb2312
Content-Transfer-Encoding: 8bit


Dear all:

According to the FAQ, when we calculate atomic energy within FLAPW, we should use only 1 k-point. I just can't understand this. I think if we calculate total bulk energy with 1000 k-points (for example), we should use identical k points for the calculation of atomic energy.



The FAQ also told us for non-closed shell atoms, we should use spinpolarization. I wonder if the "closed shell atoms" is just confined to Inert atoms such as Ne, Ar etc?



best regards




---------------------------------
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1G¾ÍÊÇ1000Õ×£¬ÑÅ»¢µçÓÊ×ÔÖúÀ©ÈÝ£¡
--0-1426866071-1097826897=:62027
Content-Type: text/html; charset=gb2312
Content-Transfer-Encoding: 8bit



Dear all:


   According to the FAQ, when we calculate atomic energy within FLAPW, we should use only 1 k-point. I just can't understand this. I think if we calculate total bulk energy with 1000 k-points (for example), we should use identical k points for the calculation of atomic energy.


 


   The FAQ also told us for non-closed shell atoms, we should use spinpolarization. I wonder if the "closed shell atoms" is just confined to Inert atoms such as Ne, Ar etc?


 


best regards




---------------------------------
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ÃÀÅ®Ã÷ÐÇÓ¦Óо¡ÓУ¬ËѱéÃÀͼ¡¢ÑÞͼºÍ¿áͼ

1G¾ÍÊÇ1000Õ×£¬ÑÅ»¢µçÓÊ×ÔÖúÀ©ÈÝ£¡
--0-1426866071-1097826897=:62027--


--__--__--

Message: 7
Date: Fri, 15 Oct 2004 09:58:10 +0200
To: wien at zeus.theochem.tuwien.ac.at
From: "francesco d'acapito" 
Subject: [Wien] Supercell and point simmetry
Reply-To: wien at zeus.theochem.tuwien.ac.at

Dear wien users

I'm using wien in the calculation of relaxed structures around dopants in 
diamond/zincblende structures. In some papers [ex. S. Lany et al. PRB 62 
(2000) R2259] i've found that, in order to reduce computational time a Td 
point group simmetry around the dopant is mantained in the supercell (SC). 
How is this realized in practice ?

Normally I define a 16 atoms SC with all independent atoms (by applying 
small perturbations to the coordinates in order to remove equivalency) but 
doing this to a 32 or 64 SC should lead to unacceptable minimization times 
(in my case 4-5 days for a 16 atom SC).

Is there a smart way to modify the original output of the program supercell 
to obtain a new one that preserves the Td point symmetry ?
****************************************************************************
dr. Francesco d'Acapito
GILDA CRG c/o ESRF
BP220 F-38043 Grenoble (F)

Tel +33 4 76882426 Fax +33 4 76882743

e-mail: dacapito at esrf.fr
URL: http://www.esrf.fr/exp_facilities/BM8/handbook/control.html
****************************************************************************


--__--__--

Message: 8
From: "Stefaan Cottenier" 
To: 
Subject: Re: [Wien] k-point and "closed shell atoms" in atomic energy calculation
Date: Fri, 15 Oct 2004 10:27:59 +0200
Reply-To: wien at zeus.theochem.tuwien.ac.at

> According to the FAQ, when we calculate atomic energy within FLAPW, we
should use only 1 k-point. I just can't understand this. I think if we
calculate total bulk energy with 1000 k-points (for example), we should use
identical k points for the calculation of atomic energy.

k-points for atoms are meaningless: they have no k-dispersion (=in a
spaghetti plot, all band would be perfectly flat). That means that in a
single k-point there is as much information as in 1000 k-points, and there
is no need to take more than 1.

Another way to understand this: with bigger cells in real space, the
reciprocal unit cell shrinks. Therefore, you can use less k-points for big
cells, because they give you the same effective sampling of reciprocal space
(the number of k-point per reciprocal volume should stay constant). Now, a
free atom has a unit cell of infinite volume, such that the reciprocal cell
is infinitesimally small. Any number of k-points -- including just 1 -- will
give you a perfect sampling for this 'reciprocal cell'.


> The FAQ also told us for non-closed shell atoms, we should use
spinpolarization. I wonder if the "closed shell atoms" is just confined to
Inert atoms such as Ne, Ar etc?

No, it is relevant also for all atoms with closed subshells, such as Ca or
Cd.

Stefaan


--__--__--

Message: 9
From: "Stefaan Cottenier" 
To: 
Date: Fri, 15 Oct 2004 14:50:58 +0200
Subject: [Wien] spin-orbit and forces
Reply-To: wien at zeus.theochem.tuwien.ac.at

Dear Wien-community,

In a calculation of a heavy impurity (Pb) in a heavy host lattice (hcp-Re),
I noticed the following behaviour which I don't understand:

First I relax the position of several neighbour shells around the impurity,
without spin-orbit coupling (it doesn't make sense to do this with
spin-orbit, as the forces by wien2k are incorrect for spin-orbit anyway).
Then I rerun the relaxed case with spin-orbit (adding spin-orbit has a
significant effect on e.g. the EFG of all the atoms). In this spin-orbit

=== message truncated ===

		
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