[Wien] x symmetry -up ERROR: negative position in rstruc

[Dat Do]

Dear wien users,
I'm trying to generate struct file for defect by doing the following
procedure:
1. start with primitive unit cell
2. run supercell command to generate 2x2x2 F supercell
3. split two atom (I would like to have two defects)
4. run x sgroup and copy the case.struct_sgroup to case.struct
3. run initiate as usual.
4. Error occurred at the command: x symetry -u with the message: "ERRO:
negative position in rstruc. Please report"

Do you have any idea why that happened and how to avoid it.
Thanks in advanced,
ps: My system info is:
1. Wien2k 2011.1(Apr 2011) serial version.
2. Machine: HP ProLiant DL160 G6 with 8 Intel Xeon (Nehalem) cores and 24GB
of memory

I attach here the struct file.
--
Dat Thanh Do
Graduate student,
Physics and Astronomy Department, Michigan State University,
East Lansing, Michigan, 48824, US.
Email: dodat at msu.edu
-
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[Wien] x symmetry -up ERROR: negative position in rstruc

[Dat Do]

Thank you professor Blaha,
I followed your instruction to modified the symmetry procedure and it
worked.

Problem with ifort 12 is not the case because I am using version ifort 11.

Best,

> *Peter Blaha* pblaha at theochem.tuwien.ac.at
> 
> *Wed May 4 08:11:46 CEST 2011*
>
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>
> --
>
> Thanks for the report. I can confirm the problem with your struct file
> (and ifort 12 ?? bug ??).
>
> Although the coordinates are printed as:
> 17  0.000  0.500  0.250
> a print* statements reveals that it is -1.xxxd-18 (instead of zero).
> Thus the following "if" statement stops the calculations.
>
> Fix: replace in SRC_symmetry/rstruct.f   the following line with:
>
>if(pos(k1,i).lt.0.d0) stop 'ERROR: negative position in rstruc. Please 
> report '
> by
>if(pos(k1,i).lt.-1.d-7) stop 'ERROR: negative position in rstruc. 
> Please report '
>
> and recompile:
>
> make
> cp symmetry ..
>
>
--
Dat Thanh Do
Graduate student,
Physics and Astronomy Department, Michigan State University,
East Lansing, Michigan, 48824, US.
Email: dodat at msu.edu
-


On Wed, May 4, 2011 at 12:23 AM, Dat Do  wrote:

> Dear wien users,
> I'm trying to generate struct file for defect by doing the following
> procedure:
> 1. start with primitive unit cell
> 2. run supercell command to generate 2x2x2 F supercell
> 3. split two atom (I would like to have two defects)
> 4. run x sgroup and copy the case.struct_sgroup to case.struct
> 3. run initiate as usual.
> 4. Error occurred at the command: x symetry -u with the message: "ERRO:
> negative position in rstruc. Please report"
>
> Do you have any idea why that happened and how to avoid it.
> Thanks in advanced,
> ps: My system info is:
> 1. Wien2k 2011.1(Apr 2011) serial version.
> 2. Machine: HP ProLiant DL160 G6 with 8 Intel Xeon (Nehalem) cores and
> 24GB of memory
>
> I attach here the struct file.
> --
> Dat Thanh Do
> Graduate student,
> Physics and Astronomy Department, Michigan State University,
> East Lansing, Michigan, 48824, US.
> Email: dodat at msu.edu
>
> -
>
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[Wien] Fundamental question on constraint dft calculation of effective U by Madsen and Novak

[Dat Do]

Dear wien2k(ers),
I'm using method suggest by Madsen and Novak  (MN)
(http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf) to calculate the
effective U. I reproduced their results. However I have some fundamental
(and maybe naive) question:

1. In the Anisimov paper (cited by MN), they use m, s representation in
which on
state is defined by |{mi,si}>. However in wien2k, the core states are
treated
relativistically, hence, the s is not a good quantum number anymore.
Is the energy that we obtained from wien2k equivalent to the one used in
Anisimov's paper?

2. In order to get 4.5 spin up, MN suggested to modify the case.inc to
include the d
states of Ni as follow:
Ni.incup_+.50
7   1.00
1,-1,2
2,-1,2
2, 1,2
2,-2,4
3,-1,2
3, 2,4  <== 3d4
3,-3,5 <== 3d5

How does wien2k interpret this input to get 4.5 spin up?

Thanks in advance
--
Dat Thanh Do
Graduate student,
Physics and Astronomy Department, Michigan State University,
East Lansing, Michigan, 48824, US.
Email: dodat at msu.edu
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