date:20171020

Re: [Wien] updated email for -SP+SO case

2017-10-20 Thread Dr. K. C. Bhamu

Dear Gavin,

I got the point but I still have some doubts.

My system is half metallic. For  -up it is metallic while for -dn channel
it is a semiconductor.

So in case of semiconductor, the value of tetra in case.in2/c could be same
(TETRA0.000  (GAUSS,ROOT,TEMP,TETRA,ALL  eval)
while for a metallic case, it should be
TETRA101.0  (GAUSS,ROOT,TEMP,TETRA,ALL  eval).

steps followd:

runsp_lapw -p -ec 0.0001 -so  -cc 0.0001 -i 300 -NI

x kgen -so :  increase k-points.

Query: 1:  For optical properties (assuming that for -up state it is
metallic and for other it is semiconductor):

#
x_lapw lapw1 -p -up   (with TETRA   101.0)
x_lapw lapw1 -p -dn(with TETRA   0.000)
x_lapw lapwso -up -p  (with TETRA   101.0)
x_lapw lapw2 -p -fermi -up -so   (with TETRA   101.0)
x_lapw lapw2 -p -fermi -dn -so   (with TETRA   0.000)
x_lapw optic -so -up -p   (with TETRA   101.0)
x_lapw optic -so -dn -p(with TETRA   0.000)
x_lapw joint -up -p  (with TETRA   101.0)
x_lapw joint -dn -p(with TETRA   0.000)
addjoint_updn_lapw
x_lapw kram

Is the above steps are right?  I am in doubt as there is not lapwso -dn
used.

I got confused from the thread provided  Prof. Peter.

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16552.html

where he  suggested to follow:

runsp -so # spin-polarized + SO
x optic -up -so
x joint -up
x kram -up(n*o addjoint-updn*)

provided that I use "joint.f" provided in above thread.

As he also did not mention lapw1, lapwso, lapw2, etc.

Please correct me in above steps.

Next query is for band structure:

Query: 2 For bands

I followed below steps to calculate the dispersion curve:

x_lapw lapw1 -band -p -up
x_lapw lapw1 -band -p -dn
x_lapw lapwso -p -up>>> I did not
use lapwso -dn as it is not supported.
x_lapw lapw2 -so -band -qtl -p -up
x_lapw lapw2 -so -band -qtl -p -dn
x_lapw spaghetti -so -p -up
x_lapw spaghetti -so -p -dn
(results are same when I use -c with lapw1, lapw2 and lapwso;   tested as
it used case.in2c file)

The system is PbCrO3. For  -sp (without -so) case it is semiconductor for
-up state while metallic for -dn state.

In case of -sp+-so (with above steps), it is metallic for both stated (-up
and -dn).

Where have I mistaken?

Kind regards

Bhamu

On Fri, Oct 20, 2017 at 5:53 AM, Gavin Abo  wrote:

> See eval on page 135 in section "7.8.3 Input" of the WIEN2k 17.1
> usersguide [1] where it states:
>
> "if efmod is set to TETRA, eval .ge. 100 specifies the use of the standard
> tetrahedron method instead of the modified one"
>
> If eval is 0.101, then it is less than 100.  Whereas, if eval is 101, then
> it is greater than 100.  So for a metallic [2], it should be:
>
> TETRA101.0  (GAUSS,ROOT,TEMP,TETRA,ALL  eval)
>
> For spin-polarized spin orbit calculation, it should be 'y' [3,4].
>
> [1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
> [2] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.
> at/msg09872.html
> [3] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.
> at/msg14849.html
> [4] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.
> at/msg16073.html
>
> On 10/19/2017 7:42 AM, Dr. K. C. Bhamu wrote:
>
> Hello,
>
> Sorry for interrupting you. The last email was in the draft and sent by
> mistake. As I already know the solution of two queries among them.
>
>
> The updated query is:
>
>
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at
>> /msg16510.html
>>
>> 2b) when you want mesh for optical calculations to be finer, do:
>>   x kgen -so (to generate finer mesh)
>>   in third line in case.in2, *change value of TETRA to be 101*   
>>  >> what does he mean by changing the value of TETRA?
>>
>>
>>
> The third line in case.in2 is "TETRA0.000
> (GAUSS,ROOT,TEMP,TETRA,ALL  eval)".   May be he adviced to replace
> 0.000 by 0.101. Is it?
>
>
>
>
> When I initialied the case, I got two messages:
>
>
>
>
> NOTE: Files for -orb (PbCrO3_fm.indm(c),inorb,dmatup/dn) must be adapted
> manually
> Do you want to use the new structure for SO calculations ?
> (y/N)y  >>> I accepted it. is it
> always okay?
>
> Bhamu
>
>
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>
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Re: [Wien] optimization of an orthorhombic cell

2017-10-20 Thread Dr. K. C. Bhamu

Dear Prof. Tomas,

Yes, it might be a problem of misplaced of all three scripts.
Not its running for scf and each scf cycle is running triply.


A new issue what I observed is (before scf starts):




*mv: mv: cannot stat 'A*.scf'cannot stat 'A*.scf': No such file or
directoryBefore running cellShapeOrtho hiddenBox now contains: : No such
file or directory*


I sent the initialized tar file in your personal account (as here it cannot
be sent).



Thank you very much.


Bhamu




On Fri, Oct 20, 2017 at 2:54 PM, Tomas Kana  wrote:

> Dear Bhamu,
> It seems to me from the error messages that
> you might not place the scripts volumeOrtho and
> cellShapeOrtho into the case directory. I see nowhere
> the name of your case in the messages. Or is the name
> of your directory OrthoOpt? Than you should have inside the
> files OrthoOpt.struct and so on ...
> Could you please send me your pre-initialized case directory
> in a .tar archive (.tar.gz)? I try it.
> Yes, you are right, you do not have to modify the file
> compute.job, in default the scripts together use 3 x 5 = 15 processors.
> Tomas
>
> Thank you very much Prof. Tomas for letting me the nice tool.
> I tried the OrthOpt script as usual as suggested "source volumeOrtho"  in
> a pre-initialized case directory on a i3 Laptop with Wien2k_17.1.
>
> It showed me several errors on screen (just copying few error messages
> while the optimization process is still running):
>
> --
>  beforeCompass N says it has been  already computed
> rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*':
> No such file or directory
> position NE is A = 33.0   B = 0.5
> energy NE is
>
> parent directory:
> /home/bhamu/wien_work/palmexOrthOptA1.00
> beforeCompass NE says it will be computed soon
> rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*':
> No such file or directory
> position E is A = 33.0   B = 0.0
> energy E is
>
> parent directory:
> /home/bhamu/wien_work/palmexOrthOptA1.00
> beforeCompass E says it will be computed soon
> rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*':
> No such file or directory
> position SE is A = 33.0   B = -0.5
> energy SE is
>
> parent directory:
> /home/bhamu/wien_work/palmexOrthOptA1.00
> beforeCompass SE says it will be computed soon
> rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*':
> No such file or directory
> position S is A = 32.5   B = -0.5
> energy S is
>
> beforeCompass S says it has been  already computed
> rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*':
> No such file or directory
>
> stop error
> cleaning /home/bhamu/wien_work/palmexOrthOptA-1.00/arielOrthOptSE/OrthOpt
> position SW is A = 32.0   B = -0.5
> energy SW is
>
> beforeCompass SW says it has been  already computed
> rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*':
> No such file or directory
> position W is A = 32.0   B = 0.0
> energy W is
>
> beforeCompass W says it has been  already computed
> rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*':
> No such file or directory
> in /home/bhamu/wien_work/palmexOrthOptA-1.00/arielOrthOptSE/OrthOpt
> position NW is A = 32.0   B = 0.5
> energy in SE :
>
> stop error
>
> stop error
> cleaning /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptE/OrthOpt
> in /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptE/OrthOpt
> energy in E :
>
> stop error
> cleaning /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptSE/OrthOpt
> in /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptSE/OrthOpt
> energy in SE :
>
> stop error
> cleaning /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptNE/OrthOpt
> in /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptNE/OrthOpt
> energy in NE :
>
> --
> In addition to above, it is mentioned in "compute.job"  that the script
> will use 15 core by default. with below statements:
>
>  # If you want some more parallelization then mind that the number of
>  # processors increases as 15, 30, 45, 60 and so on
> #cat   .machines   +
> #1:${HOSTNAME}:1
> #+ # The + sign must be at the very beginning of the line
>
>
> So does it mean that we do not need to modify anything if we want to use
> only 15 cores in main cluster job file provided that the core must be
> greater then 15 in cluster job file?
>
> Suppose in my cluster job file I specify 16 cores and then the "source
> volumeOrtho" should use 15 cores. Is it?
>
> What about if we use 30 cores? how to change above lines in "compute.job"
> to use 30 cores?
>
> Kind regards
> Bhamu
>
> Dear Bhamu,
> There is an alternative way. You may use the
> OrthoOpt package available at
> http://susi.theochem.tuwien.ac.at/reg_user/unsupported/OrthoOpt/
> It proceeds in a similar way Stefaan has suggested in previous
> mail copied below. It first fixes the volume and finds
> a

Re: [Wien] negative position in rstruc. Please report .

2017-10-20 Thread pieper



In my experience this can happen because of rounding issues with sgroup 
(my guess is in the output format). The structure file generated by 
sgroup (which you seem to have correctly accepted) may have atoms in 
slightly off positions, very close to the symmetric positions they 
should occupy. This may confuse the next program in initialization, 
namely symmetry.


Last time I stumbled into this error message I either
-let supercell generate a shifted unit cell with the origin at a 
different atom. However, there were cases where I was unable to find a 
shift producing a viable unit cell.
- or located rounding errors in the positions generated by sgroup. After 
the sgroup step, open the struct file in w2web's structeditor and look 
for symmetry related coordinates like, for example, 0.499. Set 
them to 0.5 (at a glance, in your struct put 0. instead 0f 
0.3334 etc.).


I hope one of the two works in your case as well



---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 20.10.2017 10:25, schrieb mohamed mahdi:

i m trying to performe a calculation for ErCo4.5Si0.5 , after making a
supercell and accepting the structer from wien2k : when running int
again I got this error
the .struct

ERROR: negative position in rstruc. Please report .
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Re: [Wien] optimization of an orthorhombic cell

2017-10-20 Thread Tomas Kana

Dear Bhamu,
It seems to me from the error messages that 
you might not place the scripts volumeOrtho and 
cellShapeOrtho into the case directory. I see nowhere 
the name of your case in the messages. Or is the name 
of your directory OrthoOpt? Than you should have inside the 
files OrthoOpt.struct and so on ...
Could you please send me your pre-initialized case directory
in a .tar archive (.tar.gz)? I try it. 
Yes, you are right, you do not have to modify the file 
compute.job, in default the scripts together use 3 x 5 = 15 processors.  
Tomas 

Thank you very much Prof. Tomas for letting me the nice tool.
I tried the OrthOpt script as usual as suggested "source volumeOrtho"  in a 
pre-initialized case directory on a i3 Laptop with Wien2k_17.1.  

It showed me several errors on screen (just copying few error messages while 
the optimization process is still running):

--
 beforeCompass N says it has been  already computed
rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*': No 
such file or directory
position NE is A = 33.0   B = 0.5 
energy NE is  

parent directory: 
/home/bhamu/wien_work/palmexOrthOptA1.00
beforeCompass NE says it will be computed soon
rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*': No 
such file or directory
position E is A = 33.0   B = 0.0 
energy E is 

parent directory: 
/home/bhamu/wien_work/palmexOrthOptA1.00
beforeCompass E says it will be computed soon
rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*': No 
such file or directory
position SE is A = 33.0   B = -0.5 
energy SE is  

parent directory: 
/home/bhamu/wien_work/palmexOrthOptA1.00
beforeCompass SE says it will be computed soon
rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*': No 
such file or directory
position S is A = 32.5   B = -0.5 
energy S is 

beforeCompass S says it has been  already computed
rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*': No 
such file or directory

stop error
cleaning /home/bhamu/wien_work/palmexOrthOptA-1.00/arielOrthOptSE/OrthOpt 
position SW is A = 32.0   B = -0.5 
energy SW is 

beforeCompass SW says it has been  already computed
rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*': No 
such file or directory
position W is A = 32.0   B = 0.0 
energy W is  

beforeCompass W says it has been  already computed
rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*': No 
such file or directory
in /home/bhamu/wien_work/palmexOrthOptA-1.00/arielOrthOptSE/OrthOpt
position NW is A = 32.0   B = 0.5 
energy in SE :  

stop error

stop error
cleaning /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptE/OrthOpt 
in /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptE/OrthOpt
energy in E :  

stop error
cleaning /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptSE/OrthOpt 
in /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptSE/OrthOpt
energy in SE :  

stop error
cleaning /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptNE/OrthOpt 
in /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptNE/OrthOpt
energy in NE :  

--
In addition to above, it is mentioned in "compute.job"  that the script will 
use 15 core by default. with below statements:

 # If you want some more parallelization then mind that the number of 
 # processors increases as 15, 30, 45, 60 and so on 
#cat   .machines   +
#1:${HOSTNAME}:1
#+ # The + sign must be at the very beginning of the line


So does it mean that we do not need to modify anything if we want to use only 
15 cores in main cluster job file provided that the core must be greater then 
15 in cluster job file? 

Suppose in my cluster job file I specify 16 cores and then the "source 
volumeOrtho" should use 15 cores. Is it?

What about if we use 30 cores? how to change above lines in "compute.job" to 
use 30 cores?  

Kind regards
Bhamu

Dear Bhamu,
There is an alternative way. You may use the
OrthoOpt package available at
http://susi.theochem.tuwien.ac.at/reg_user/unsupported/OrthoOpt/
It proceeds in a similar way Stefaan has suggested in previous
mail copied below. It first fixes the volume and finds
a minimum energy depending on two variables: c/a and b/a.
Then, it moves to the next volume and so on until it reaches
minimum volume.
HTH
Tomas



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[Wien] negative position in rstruc. Please report .

2017-10-20 Thread mohamed mahdi

i m trying to performe a calculation for ErCo4.5Si0.5 , after making a
supercell and accepting the structer from wien2k : when running int again I
got this error
the .struct

ERROR: negative position in rstruc. Please report .


ErCo45Ge05.struct_init
Description: Binary data
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Re: [Wien] updated email for -SP+SO case

Re: [Wien] optimization of an orthorhombic cell

Re: [Wien] negative position in rstruc. Please report .

Re: [Wien] optimization of an orthorhombic cell

[Wien] negative position in rstruc. Please report .

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