[Pw_forum] calculation error about example12

2008-12-09 Thread Gabriele Sclauzero 
If you give a look into the source code of gep_x subroutine you'll find the 
answer:

!
!  for some reason the lapack routine does not work if the diagonal elements
!  of the matrices are exactly zero. We tested these routines on
!  pc_ifc, ibmsp and origin.
!

maybe your version of the lapack subroutine is more lousy than usual and you 
will need to 
increase just a bit the delgep parameter (which will not influence the 
conductance at the 
significant digits, if it is kept small enough)

GS



Weiguang Chen wrote:
> Hi,
> 
> Another puzzle about example12 when I calculate the transmission of
> Al-wire, the last several lines of out-file is just as follows:
> 
>  E-Ef(ev), T(x2 spins) =0.250   4.000
>   
> %%
> 
>  from gep_x : error #38
> 
>  error on zggev
> 
>  
> %%
> 
> 
> 
>  stopping ...
> 
> p0_24174:  p4_error: : 0
> 
>  the input files of example12 is right or not  , and is there any
> tricks about transmission calculation?
> 
>  Thanks very much
> 

-- 

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[Pw_forum] calculation error about example12

2008-12-08 Thread Weiguang Chen 
Hi,

Another puzzle about example12 when I calculate the transmission of
Al-wire, the last several lines of out-file is just as follows:

 E-Ef(ev), T(x2 spins) =0.250   4.000
  %%

 from gep_x : error #38

 error on zggev

 %%



 stopping ...

p0_24174:  p4_error: : 0

 the input files of example12 is right or not  , and is there any
tricks about transmission calculation?

 Thanks very much

-- 
Best Wishes
ChenWeiguang


#   Chen, Weiguang
#
#Postgraduate,  Ph. D
#  75 University Road, Physics Buliding  #  218
#  School of Physics & Engineering
#  Zhengzhou University
#  Zhengzhou, Henan 450052  CHINA
#
#  Tel: 86-13203730117
#  E-mail:chenweiguang82 at gmail.com;
#chenweiguang82 at qq.com
#**

[Pw_forum] calculation error about example12

2008-12-08 Thread Paolo Giannozzi 

On Dec 8, 2008, at 5:53 , Weiguang Chen wrote:

>  from gep_x : error #38
>  error on zggev
>
>  the input files of example12 is right or not

of course it is.

> and is there any tricks about transmission calculation?

you need a working lapack library. Apparently yours doesn't
work very well, at least for that particular routine 'zggev'

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] calculation error about example12

2008-12-08 Thread Manoj Srivastava 
Dear Chenweiguang, 
 The input file of example 12 is correct, at least in the version i am
using. I could run the example perfectly in version 4.0.1. Which version
are you using? Can you run any other examples?

Cheers, 
Manoj

 On Mon, 8 Dec 2008, Weiguang Chen wrote:

> Hi,
> 
> Another puzzle about example12 when I calculate the transmission of
> Al-wire, the last several lines of out-file is just as follows:
> 
>  E-Ef(ev), T(x2 spins) =0.250   4.000
>   
> %%
> 
>  from gep_x : error #38
> 
>  error on zggev
> 
>  
> %%
> 
> 
> 
>  stopping ...
> 
> p0_24174:  p4_error: : 0
> 
>  the input files of example12 is right or not  , and is there any
> tricks about transmission calculation?
> 
>  Thanks very much
> 
> -- 
> Best Wishes
> ChenWeiguang
> 
> 
> #   Chen, Weiguang
> #
> #Postgraduate,  Ph. D
> #  75 University Road, Physics Buliding  #  218
> #  School of Physics & Engineering
> #  Zhengzhou University
> #  Zhengzhou, Henan 450052  CHINA
> #
> #  Tel: 86-13203730117
> #  E-mail:chenweiguang82 at gmail.com;
> #chenweiguang82 at qq.com
> #**
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