[Wien] structure file runs without error on SCF but same structure file gives error on optimization

[Rocquefelte]

An RMT of 1.2 bohr is quite small already. Is it for a very light element?
Could you give more details about the structure? It will be easier to 
help you.
Here, the present problem could be related to an error in the structure 
file.

Regards

Xavier


On 04/23/2012 02:48 AM, qwef fwefwe wrote:
> Dear and Respected Wien2k users
> During first cycle of optimization the fallowing error appears
>
> Error in LAPW1
>  'NN' - overlapping spheres
>  'NN' - RMT( 1)=2.2 AND RMT( 3)=1.2
>  'NN' - SUMS TO 3.4 GT NNN-DIST= 3.33304
>
>
> It is worthy to note that same structure file is running succescfully 
> for GGA/LDA . I tried to adjust the RMT values but still the same 
> error appears. I have used RMT values of 2.2, 1.6 and 1.2 for the 
> first ,second and  third atom respectively . Kindly guide me to 
> overcome this problem
>
> Thank you all
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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[Wien] structure file runs without error on SCF but same structure file gives error on optimization

[qwef fwefwe]

Dear and Respected Wien2k users
During first cycle of optimization the fallowing error appears 


Error in LAPW1
?'NN' - overlapping spheres
?'NN' - RMT( 1)=2.2 AND RMT( 3)=1.2??? 
?'NN' - SUMS TO 3.4 GT NNN-DIST= 3.33304??


It is worthy to note that same structure file is running succescfully for 
GGA/LDA . I tried to adjust the RMT values but still the same error appears. I 
have used RMT values of 2.2, 1.6 and 1.2 for the first ,second and? third atom 
respectively . Kindly guide me to overcome this problem

Thank you all
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[Wien] structure file

[Jinjan Ren]

Dear wien2k users:
   When I do wien2k calculation of Li2.5Si. The generated stucture is
   very strange. The Rmt of Li and Si is only 0.85 and 0.26,
   respectively.  There should be some problems. The cif file and the
   structure file are attached.   Thanks in advance for your help.
Best,
Jinjun


Li2.35 Si1
;
_chemical_formula_sum 'Li2.35 Si1'
_chemical_formula_structural 'Li2.35 Si'
_chemical_name_systematic
;
Lithium silicide (2.35/1)
;
_refine_ls_R_factor_all 0.026
_cell_length_a 4.435(1)
_cell_length_b 4.435(1)
_cell_length_c 18.134(3)
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_cell_volume 308.9(1)
_cell_formula_units_Z 6
_symmetry_int_tables_number 166
_symmetry_space_group_name_H-M 'R -3 m'
_symmetry_space_group_name_Hall '-R_3_2"'

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Si+0 0.000 1.340
Li+0 0.000 1.560


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Si1 Si+0 0. 0. 0.0644(1) 1.000 6 c ? d Uani ?
Li1 Li+0 0. 0. 0.3522(6) 1.000 6 c ? d Uani ?
Li2 Li+0 0. 0. 0.2082(5) 0.95(2) 6 c ? d Uani ?
Li3 Li+0 0. 0. 0.5000 0.80(4) 3 b ? d Uani ?


loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Si1 0.0154(4) 0.0154(4) 0.0125(5) 0.0077(2) 0.0 0.0
Li1 0.0177(21) 0.0177(21) 0.0670(51) 0.0089(11) 0.0 0.0
Li2 0.0468(35) 0.0468(35) 0.0377(42) 0.0234(18) 0.0 0.0
Li3 0.184(8) 0.184(8) 0.1320(79) 0.092(4) 0.0 0.0





Title
R   LATTICE,NONEQUIV.ATOMS:  4166_R-3m
MODE OF CALC=RELA unit=ang
  8.380939  8.380939 34.268307 90.00 90.00120.00
ATOM   1: X=0. Y=0.3522 Z=0.
  MULT= 6  ISPLIT= 8
ATOM   1:X= 0. Y=0.6478 Z=0.
ATOM   1:X= 0.3522 Y=0. Z=0.
ATOM   1:X= 0.6478 Y=0. Z=0.
ATOM   1:X= 0. Y=0. Z=0.3522
ATOM   1:X= 0. Y=0. Z=0.6478
Li1NPT=  781  R0=0.0001 RMT=0.8500   Z:  3.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   2: X=0. Y=0.2082 Z=0.
  MULT= 6  ISPLIT= 8
ATOM   2:X= 0. Y=0.7918 Z=0.
ATOM   2:X= 0.2082 Y=0. Z=0.
ATOM   2:X= 0.7918 Y=0. Z=0.
ATOM   2:X= 0. Y=0. Z=0.2082
ATOM   2:X= 0. Y=0. Z=0.7918
Li2NPT=  781  R0=0.0001 RMT=0.8500   Z:  3.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   3: X=0.0001 Y=0.5000 Z=0.
  MULT= 3  ISPLIT= 8
ATOM   3:X= 0.5000 Y=0. Z=0.0001
ATOM   3:X= 0.0001 Y=0. Z=0.5000
Li3NPT=  781  R0=0.0001 RMT=0.8500   Z:  3.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   4: X=0.9998 Y=0.06439000 Z=0.
  MULT= 6  ISPLIT= 8
ATOM   4:X= 0.0002 Y=0.93561000 Z=0.
ATOM   4:X= 0.06439000 Y=0. Z=0.9998
ATOM   4:X= 0.93561000 Y=0. Z=0.0002
ATOM   4:X= 0.9998 Y=0. Z=0.06439000
ATOM   4:X= 0.0002 Y=0. Z=0.93561000
Si1NPT=  781  R0=0.0001 RMT=0.2600   Z: 14.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  12  NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
   1
 0 0 1 0.
 1 0 0 0.
 0 1 0 0.
   2
 0 1 0 0.
 0 0 1 0.
 1 0 0 0.
   3
 0-1 0 0.
-1 0 0 0.
 0 0-1 0.
   4
-1 0 0 0.
 0 0-1 0.
 0-1 0 0.
   5
 0 0-1 0.
 0-1 0 0.
-1 0 0 0.
   6
-1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   7
 0 0-1 0.
-1 0 0 0.
 0-1 0 0.
   8
 0-1 0 0.
 0 0-1 0.
-1 0 0 0.
   9
 0 1 0 0.
 1 0 0 0.
 0 0 1 0.
  10
 1 0 0 0.
 0 0 1 0.
 0 1 0 0.
  11
 0 0 1 0.
 0 1 0 0.
 1 0 0 0.
  12

[Wien] structure file

[Gerhard Fecher]

It is just because your structure is wrong,
your cif File contains non integer site ocuupancies (overall 6 Si atoms and 
14.1 Li atoms in the cell)
Wien needs always integer site occupancies (see many questions about that fact 
in the mailing list) ,
so how do you think that the 14.1 Li atoms are distributed with integer 
occupancies on the lattice that Wien2k uses ?
You should see from your struct file that you have 21 atoms in the cell.

Why do you like to calculate Li2.5Si = Li5Si2 from a cif file for Li2.35 Si1 = 
Li47Si20

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you, 
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz

Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at]" im Auftrag von "Jinjan Ren [ren at 
uni-muenster.de]
Gesendet: Dienstag, 25. Oktober 2011 11:25
Bis: A Mailing list for WIEN2k users
Betreff: [Wien] structure file

Dear wien2k users:
   When I do wien2k calculation of Li2.5Si. The generated stucture is
   very strange. The Rmt of Li and Si is only 0.85 and 0.26,
   respectively.  There should be some problems. The cif file and the
   structure file are attached.   Thanks in advance for your help.
Best,
Jinjun


Li2.35 Si1
;
_chemical_formula_sum 'Li2.35 Si1'
_chemical_formula_structural 'Li2.35 Si'
_chemical_name_systematic
;
Lithium silicide (2.35/1)
;
_refine_ls_R_factor_all 0.026
_cell_length_a 4.435(1)
_cell_length_b 4.435(1)
_cell_length_c 18.134(3)
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_cell_volume 308.9(1)
_cell_formula_units_Z 6
_symmetry_int_tables_number 166
_symmetry_space_group_name_H-M 'R -3 m'
_symmetry_space_group_name_Hall '-R_3_2"'

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Si+0 0.000 1.340
Li+0 0.000 1.560


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Si1 Si+0 0. 0. 0.0644(1) 1.000 6 c ? d Uani ?
Li1 Li+0 0. 0. 0.3522(6) 1.000 6 c ? d Uani ?
Li2 Li+0 0. 0. 0.2082(5) 0.95(2) 6 c ? d Uani ?
Li3 Li+0 0. 0. 0.5000 0.80(4) 3 b ? d Uani ?


loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Si1 0.0154(4) 0.0154(4) 0.0125(5) 0.0077(2) 0.0 0.0
Li1 0.0177(21) 0.0177(21) 0.0670(51) 0.0089(11) 0.0 0.0
Li2 0.0468(35) 0.0468(35) 0.0377(42) 0.0234(18) 0.0 0.0
Li3 0.184(8) 0.184(8) 0.1320(79) 0.092(4) 0.0 0.0





Title
R   LATTICE,NONEQUIV.ATOMS:  4166_R-3m
MODE OF CALC=RELA unit=ang
  8.380939  8.380939 34.268307 90.00 90.00120.00
ATOM   1: X=0. Y=0.3522 Z=0.
  MULT= 6  ISPLIT= 8
ATOM   1:X= 0. Y=0.6478 Z=0.
ATOM   1:X= 0.3522 Y=0. Z=0.
ATOM   1:X= 0.6478 Y=0. Z=0.
ATOM   1:X= 0. Y=0. Z=0.3522
ATOM   1:X= 0. Y=0. Z=0.6478
Li1NPT=  781  R0=0.0001 RMT=0.8500   Z:  3.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   2: X=0. Y=0.2082 Z=0.
  MULT= 6  ISPLIT= 8
ATOM   2:X= 0. Y=0.7918 Z=0.
ATOM   2:X= 0.2082 Y=0. Z=0.
ATOM   2:X= 0.7918 Y=0. Z=0.
ATOM   2:X= 0. Y=0. Z=0.2082
ATOM   2:X= 0. Y=0. Z=0.7918
Li2NPT=  781  R0=0.0001 RMT=0.8500   Z:  3.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   3: X=0.0001 Y=0.5000 Z=0.
  MULT= 3  ISPLIT= 8
ATOM   3:X= 0.5000 Y=0. Z=0.0001
ATOM   3:X= 0.0001 Y=0. Z=0.5000
Li3NPT=  781  R0=0.0001 RMT=0.8500   Z:  3.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   4: X=0.9998 Y=0.06439000 Z=0.
  MULT= 6  ISPLIT= 8
ATOM   4:X= 0.0002 Y=0.93561000 Z=0.
ATOM   4:X= 0.06439000 Y=0. Z=0.9998
ATOM   4:X= 0.93561000 Y=0. Z=0.0002
ATOM   4:X= 0.9998 Y=0. Z=0.06439000
ATOM

[Wien] structure file

[Laurence Marks]

Almost certainly this is because you are not setting up the
structure(s) correctly. When you enter atom positions you need to have
these correct to 8 numbers after the decimal point for special
positions. For instance "0.0" is not correct for 1/3, it has to be
0..

Look at what the different files being produced, read the output in
the log files and it will all be in there.

2009/7/16 bothina hamad :
> Dear wien users,
> ?? During? initialization of some calculations, the
> symmetry of atoms breaks and a new structure file with a larger number of
> inequivalent atoms appears. However, sometimes after accepting the new
> structure suggested by the program, the structure file shrink (fails) and
> the initialization stops.
>
> can someone explain this for me please.
>
> Thanks in advance
>
> Bothina
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering to study the structure of matter.

[Wien] structure file

[bothina hamad]

Dear wien users,
?? During? initialization of some calculations, the 
symmetry of atoms breaks and a new structure file with a larger number of 
inequivalent atoms appears. However, sometimes after accepting the new 
structure suggested by the program, the structure file shrink (fails) and the 
initialization stops.

can someone explain this for me please.

Thanks in advance

Bothina



  
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[Wien] structure file

[bothina hamad]

Dear wien users,
?? During? initialization of some calculations, the 
symmetry of atoms breaks and a new structure file with a larger number of 
inequivalent atoms appears. However, sometimes after accepting the new 
structure suggested by the program, the structure file shrink (fails) and the 
initialization stops.

can someone explain this for me please.

Thanks in advance

Bothina



  
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