Re: [Wien] Fwd: Error in dstart

[Shakeel Khandy]

Dear Sir,
I tried the same but the case.in1 gets incompletely generated as given below
WFFIL  EF= 0.5   (WFFIL, WFPRI, ENFIL, SUPWF)
  7.00   104 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.303  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 0   -0.71  0.002 CONT 1
 00.30  0.000 CONT 1
 10.30  0.000 CONT 1
K-VECTORS FROM UNIT:4   -9.0   1.521   emin / de (emax=Ef+de) /
nband


And at the later stage, dstart error is again observed
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Re: [Wien] Fwd: Error in dstart

[delamora]

With the data that you have you get

MoC and not Mo2C

you need

Mo 1/3 2/3 1/4

C 0 0 0

the other two positions in SG 194 are generated automatically


De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de delamora 
<delam...@unam.mx>
Enviado: sábado, 3 de septiembre de 2016 08:58:00 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Fwd: Error in dstart


Put this data in

Struct Gen

the angles are; 90, 90, 120

I think that everything should go easily


De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Shakeel Khandy 
<shakeelkhand...@gmail.com>
Enviado: sábado, 3 de septiembre de 2016 12:59:58 a. m.
Para: A Mailing list for WIEN2k users
Asunto: [Wien] Fwd: Error in dstart

Dear Sir,

please help me to genetae the exact structure. And explain that how can i 
generate the structure of Mo2C with following experimental details
Crystal structure   Hexagonal
Space group P63/mmc
Group No (194)
At Positions
2Mo in XY   Z
  1/3   2/31/4
  2/3   1/3 3/4


C in 1(c) in 2(a)X   Y   Z
--00   0
  0 01/2

a=b= 3.01234
c=   4.74148

With Regards
Shakeel





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  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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"Dare to breach the surface and sink."
Shakeel Ahmad Khandy
Condensed Matter Theory Group,
School of Studies in Physics,
Jiwaji University, Gwalior, (M.P)
INDIA-474011

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Re: [Wien] Fwd: Error in dstart

[delamora]

Put this data in

Struct Gen

the angles are; 90, 90, 120

I think that everything should go easily


De: Wien  en nombre de Shakeel Khandy 

Enviado: sábado, 3 de septiembre de 2016 12:59:58 a. m.
Para: A Mailing list for WIEN2k users
Asunto: [Wien] Fwd: Error in dstart

Dear Sir,

please help me to genetae the exact structure. And explain that how can i 
generate the structure of Mo2C with following experimental details
Crystal structure   Hexagonal
Space group P63/mmc
Group No (194)
At Positions
2Mo in XY   Z
  1/3   2/31/4
  2/3   1/3 3/4


C in 1(c) in 2(a)X   Y   Z
--00   0
  0 01/2

a=b= 3.01234
c=   4.74148

With Regards
Shakeel





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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at
WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--

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--
"Dare to breach the surface and sink."
Shakeel Ahmad Khandy
Condensed Matter Theory Group,
School of Studies in Physics,
Jiwaji University, Gwalior, (M.P)
INDIA-474011

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