what the output file can give as an information???

Posted on : January 15, 2015 (Thu) 22:43:07

by bibicha

dear users,
what are the informations that i can get from the output file of kkr code??
all what i know is the total energy what else??

[Re:01] what the output file can give as an information???

Posted on : January 17, 2015 (Sat) 03:39:48

by Hitoshi GOMI

Hi Bibicha,

Because I do not know everything about it, please read "3.2 Output File" section of the manual and the output file itself.
ttp://kkr.phys.sci.osaka-u.ac.jp/pdf/akaikkr.pdf

Basically, the output file is arranged as follows:
* Calculation settings
* Imformations about bulk crystal
* Imformations about each components

For go calculation, you can find following properties in the output file:
* total energy
* spin and orbital moment
* density of states at the Fermi level
* core and valence charge
* hyperfine field

dos and spc calculations give you the infomations about (total and partial) density of states and band structure, respectively.

Hitoshi

[Re:02] what the output file can give as an information???

Posted on : January 19, 2015 (Mon) 22:27:07

by bibicha

hi hitoshi,

i try to run the code for 'spc' i get this:
At line 19 of file source/cnsole.f (unit = 5, file = 'stdin')
Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, possibly use REWIND or BACKSPACE

i got this erreur please help me to fix it.
bibicha

[Re:03] what the output file can give as an information???

Posted on : January 19, 2015 (Mon) 22:30:30

by bibicha

hi hitoshi,
this is the file source/cnsole.f:
subroutine cnsole(iunit,buffer,*)
c----------------------------------------------------------------------
c This program reads in character string from console (unit=5).
c Lines started with 'c', 'c' or '#' are regarded as comment
c lines and ignored. 'return 1' is executed when end of file is
c detected.
c Blank cards are simply ignored.
c Commnet line rule should be changed in future. Many users
c apt to use inputs starting by C. For example
c to specify the name of site such as 'Cu'. This obviously
c is understood as a comment line and lead an input error.
c I think admitting only '#' as comment line would be safer.
c coded by H.Akai, April 1992, Osaka
c Last modified by H.Akai, 5 Aug. 1999, Duisburg
c----------------------------------------------------------------------
implicit real*8 (a-h,o-z)
character buffer*(*)
buffer=' '
10 read(iunit,'(a)',end=20)buffer
do 30 i=1,len(buffer)
30 if(ichar(buffer(i:i)) .lt. 32 .or.
& ichar(buffer(i:i)) .ge. 128) buffer(i:i)=' '
if(buffer(1:1) .eq. 'c' .or. buffer(1:1) .eq. 'C'
& .or. buffer(1:1) .eq. '#' .or. buffer .eq. ' ') go to 10
return
20 return 1
end

bibicha

[Re:04] what the output file can give as an information???

Posted on : January 20, 2015 (Tue) 09:30:44

by Hitoshi GOMI

Hi Bibicha,

> i got this erreur please help me to fix it.
I guess you are using the gfortran, right?

In my experience, calculated spc file seems to be correct, although gfortran retuerns the error.
Please compare the AkaiKKR result with previous studies carefully.

Another way to avoid the error is to use the intel fortran compiler.

Hitoshi

[Re:05] what the output file can give as an information???

Posted on : January 20, 2015 (Tue) 20:31:32

by bibicha

hi hitoshi,
yes im using gfortran now i trying to install intel fortran.
thank you so mush.
sorry for the inconvenience.
bibicha

[Re:06] what the output file can give as an information???

Posted on : January 21, 2015 (Wed) 21:45:28

by bibicha

hi hitoshi,
one more question please.
is it possible to know the critical temperature of a given structure from the kkr code? if so how to do it ??

[Re:07] what the output file can give as an information???

Posted on : January 22, 2015 (Thu) 00:39:16

by bibicha

how i can determinate the energy LMD and the energy ferro??

[Re:08] what the output file can give as an information???

Posted on : January 22, 2015 (Thu) 03:53:59

by Hitoshi GOMI

Hi Bibicha,

Following is the procedure to calculate ferromagnetic and lmd states of bcc Fe.

./specx <in/fe >out/fe
cd util
gfortran -o fmg fmg.f
cp inputsample fe.fmg
./fmg fe.fmg
cd ../
./specx <in/fe_lmd >out/fe_lmd

Please refer to the CCMS slide and commments in the fmg.f for the details.

CCMS slide
ttp://www.slideshare.net/cms_initiative/akai-kkr-handson2

Hitoshi

[Re:09] what the output file can give as an information???

Posted on : January 26, 2015 (Mon) 21:52:28

by bibicha

hi hitoshi,
can you explain to me those instructions??
./specx <in/fe >out/fe
cd util
gfortran -o fmg fmg.f
cp inputsample fe.fmg
./fmg fe.fmg
cd ../
./specx <in/fe_lmd >out/fe_lmd
bibicha

[Re:10] what the output file can give as an information???

Posted on : January 26, 2015 (Mon) 23:48:54

by Hitoshi GOMI

Hi Bibicha,

> can you explain to me those instructions??

What do you mean? Is anything wrong?

Hitoshi

[Re:11] what the output file can give as an information???

Posted on : February 09, 2015 (Mon) 19:21:57

by bibicha

hi hitoshi
how can i create the potentiel data/fe_lmd???
i have just the potentiel data of fe.
bibicha

[Re:12] what the output file can give as an information???

Posted on : February 09, 2015 (Mon) 21:23:39

by bibicha

hi hitoshi,
i already install ifortran i have the same probleme he cant calculate the band structure.
please help me to solve this problem
bibicha

[Re:13] what the output file can give as an information???

Posted on : February 11, 2015 (Wed) 23:59:17

by Hitoshi GOMI

Hi Bibcha,

> how can i create the potentiel data/fe_lmd???
> i have just the potentiel data of fe.

The executable "fmg" will make the potential data/fe_lmd from data/fe and fe.fmg.



***********************************

> band structure

As already stated above, calculated spc file seems to be correct, although gfortran retuerns the error. Please check the spc file.

Hitoshi

[Re:14] what the output file can give as an information???

Posted on : February 12, 2015 (Thu) 00:13:24

by bibicha

hi hitoshi,
thank you so mush
bibicha