Re: [Wien] Confusions about Almblm file

2014-11-16 Thread Peter Blaha 

NUM is simply a counter of the eigenvalues, so the first, second,... eigenvalue 
of this k-point.

Weight is its occupation in electrons. It is calculated from the weight of the 
k-point
(Gamma=1, delta=6 in cubic, ...) divided by the sum of all k-point weights.

Otherwise your l,m,.. interpretation seems correct, but ss I said before,
please compare the almblm file with the partial chrges (help-files or output2
when using -qtl in lapw2. The qtls are simply the squares of these coefficients 
and should
help to identify these numbers 


Am 17.11.2014 07:26, schrieb Bo Wan:

Dear Wien2k designers and users,
   I'm trying to calculate the coefficients of wave function with
lapw2 -alm as described in UG and already get a series of almblm_* files.
   However,I am a little confused about the structure of almblm
file.An example looks like:
 K-POINT:  0.00  0.00  0.0077  21   1
1   1  16  jatom,nemin,nemax
1   ATOM
1  1.157407407408000E-003  NUM, weight
0   0   1 -0.53141209E-16  0.E+00   -0.26421185E-16
0.E+000.E+00  0.E+000.E+00
0.E+000.E+00  0.E+00
1  -1   2  0.13167738E-15  0.60290165E-160.11142012E-16
-0.17459085E-150.E+00  0.E+000.30546798E-15
0.77350372E-160.E+00  0.E+00
1   0   3  0.E+00  0.91803731E-160.E+00
0.43766941E-150.E+00  0.E+000.E+00
0.12940661E-160.E+00  0.E+00
1   1   4  0.13167738E-15 -0.60290165E-160.11142012E-16
0.17459085E-150.E+00  0.E+000.30546798E-15
-0.77350372E-160.E+00  0.E+00
2  -2   5 -0.31294747E-16 -0.17823393E-160.17184232E-16
0.12903578E-150.E+00  0.E+000.E+00
0.E+000.E+00  0.E+00
2  -1   6  0.45401087E-16 -0.74827129E-17   -0.84896457E-16
-0.97554388E-170.E+00  0.E+000.E+00
0.E+000.E+00  0.E+00
2   0   7  0.50094832E-16  0.E+00   -0.14213616E-15
0.E+000.E+00  0.E+000.E+00
0.E+000.E+00  0.E+00

 My question is:  What's the meaning of the third
line,NUM and weight?
 Also the data lines are ordered as  L   M(some-index
number)Alm-real   Alm-imagin Blm-real   Blm-imagin
Clm-real   Clm-imagin  (+LO)Alm-real   Alm-imagin
Blm-real   Blm-imagin
 is this correct?

Any advices would be helpful and appreciated.
Thank you.





ArrinasWan

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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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[Wien] Confusions about Almblm file

2014-11-16 Thread Bo Wan 
Dear Wien2k designers and users,
  I'm trying to calculate the coefficients of wave function with
lapw2 -alm as described in UG and already get a series of almblm_* files.
  However,I am a little confused about the structure of almblm
file.An example looks like:
K-POINT:  0.00  0.00  0.0077  21   1
   1   1  16  jatom,nemin,nemax
   1   ATOM
   1  1.157407407408000E-003  NUM, weight
   0   0   1 -0.53141209E-16  0.E+00   -0.26421185E-16 
0.E+000.E+00  0.E+000.E+00 
0.E+000.E+00  0.E+00
   1  -1   2  0.13167738E-15  0.60290165E-160.11142012E-16
-0.17459085E-150.E+00  0.E+000.30546798E-15 
0.77350372E-160.E+00  0.E+00
   1   0   3  0.E+00  0.91803731E-160.E+00 
0.43766941E-150.E+00  0.E+000.E+00 
0.12940661E-160.E+00  0.E+00
   1   1   4  0.13167738E-15 -0.60290165E-160.11142012E-16 
0.17459085E-150.E+00  0.E+000.30546798E-15
-0.77350372E-160.E+00  0.E+00
   2  -2   5 -0.31294747E-16 -0.17823393E-160.17184232E-16 
0.12903578E-150.E+00  0.E+000.E+00 
0.E+000.E+00  0.E+00
   2  -1   6  0.45401087E-16 -0.74827129E-17   -0.84896457E-16
-0.97554388E-170.E+00  0.E+000.E+00 
0.E+000.E+00  0.E+00
   2   0   7  0.50094832E-16  0.E+00   -0.14213616E-15 
0.E+000.E+00  0.E+000.E+00 
0.E+000.E+00  0.E+00
  
My question is:  What's the meaning of the third
line,NUM and weight?
Also the data lines are ordered as  L   M(some-index
number)Alm-real   Alm-imagin Blm-real   Blm-imagin  
   Clm-real   Clm-imagin  (+LO)Alm-real   Alm-imagin
Blm-real   Blm-imagin
is this correct?

   Any advices would be helpful and appreciated.
   Thank you.


   
   
   
   ArrinasWan 
  
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Re: [Wien] (no subject)

2014-11-16 Thread Gavin Abo 
Did you upgrade your WIEN2k to the latest version (currently, 14.2) and 
run the calculation again from scratch?  If you are using an old version 
(like 11 in your email below), there were bugs in the older versions 
that might cause that error.   So you might not have that error with the 
latest version.


If you have that error with the latest version, search the mailing list 
archive for SIGSEGV [ 
http://www.mail-archive.com/search?q=SIGSEGV&l=wien@zeus.theochem.tuwien.ac.at 
], you should find the different possible causes and tips for 
troubleshooting the error.


Hope that helps and good luck.

On 11/16/2014 12:13 AM, Mona Rahimian wrote:


hi friend
I want to run scf for my nano layers but I can't because scf run lapw2 
just.

I think it fall in a loop. I don't know why?
I have this messege
" lapw2 -fermi; weights wrriten
forrtl : severe (174) SIGSEGV, segmentation fault accurred
stack trace terminated abnormally"
please help me
thanks
--
Mona Rahimian MSc Student
Physics Department,
College of Sciences
Shiraz University, Shiraz, Iran
E-mail address:rahimia...@ymail.com


*From:* ?Kevin Jorissen? ??
*To:* ?A Mailing list for WIEN2k users? 
??

*Sent:* Tuesday, 28 October 2014, 2:24:57
*Subject:* Re: [Wien] (no subject)

1. Upgrade WIEN2k ; your version is much too old.  We have version 
14.1 now.
2. Spend a few hours reading the users guide and do the TiC example in 
the back of the users guide.
3.  Keep an eye out for the next WIEN2k workshop -- a great way to 
learn all about WIEN2k from the experts.


We'll be happy to help you out beyond that!  Welcome to WIEN2k!

Cheers

Kevin


On Tue, Oct 28, 2014 at 10:19 AM, Mona Rahimian > wrote:


Dear prof.Blaha. I want to start a relax calculation for mu
supercell. My wien2k is 11. It doesnt have " -min". what should I do>
-- 
Mona Rahimian MSc Student

Physics Department,
College of Sciences
Shiraz University, Shiraz, Iran
E-mail address:rahimia...@ymail.com


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