[Wien] -in1new N

[Santhy Jaiker]

Thank you stefaan.  Thank you Hashemifar for giving more information about in1new. I am also eager to know the answer for your doubt.
  

Javad hashemifar <jhashemifar at gmail.com> wrote:
  Dear Santhy

switch in1new N means that, after Nth iteration, the program will update in1 file at every iteration. Hence when you do a run with in1new N and want to continue it with other parameters, still using in1new may affect your in1 file.

Therefore I recommend to continue job being done with in1new N switch, always with in1new 1 to make sure you are at the best accuracy. It is optional for nonspin polarized jobs but is mandatory for spin polarized jobs. If you continue a spin polarized run being done with in1new N switch without in1new 1 switch, you will waste a lot of time. The reason is that in spin polarized cases, the results of linearization for both spins are stored in case.in1 file.

I wonder why in spin polarized runs of wien2k the case.in1 file is not split into up and down parts whereas many other files are split.

S.J. Hashemifar
Isfahan University of Technology

      I missed some points in UG about -in1new.  The -in1new N is used for automatic linearization of energies. During optimization of the parameter such as RKmax and k point, is it sufficient to use -in1new N for only first calculation? 
   
  For example, i fixed RKmax is equal 6 and k point varies from 1000 to 10000.
  For first calculation RKmax=6 and k point=1000, i used -in1new 2.
  Next calculation RKmax=6 and k point=2000, i didn't use -in1new 2.
  Because once -in1new is used no energy searching will be done anymore.
  am i right?
   
  In -in1new N, N means new .in1 file after N iteration.  What are the deciding factors of N?  or how to choose the N value?
   
  Thanks in advance.


  Regards,
  Santhy Jaiker
   
  Research Scholar
  Materials Thermodynamics Lab
  Department of Metallurgical and Materials Engineering
  Indian Institute of Technology Madras
  Chennai - 600 036
  India
  Tel: 91-044-22575763
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-- 
======================================
Seyed Javad Hashemifar, Ph.D.
Tel: +98-311-3912375 Fax: +98-311-3912376
Physics Department, Isfahan University of Technology 
84156 Isfahan, Iran
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Regards,
  Santhy Jaiker
   
  Research Scholar
  Materials Thermodynamics Lab
  Department of Metallurgical and Materials Engineering
  Indian Institute of Technology Madras
  Chennai - 600 036
  India
  Tel: 91-044-22575763
**********************************************
A truly happy person is one
who can enjoy the scenery on a detour
**********************************************


       
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