Re: [Wien] Error for sphere overlapping

2015-06-03 Thread B Tankhilsaihan 
Dear Abo I have checked case.in0 it shows following:
TOT  XC_PBE     (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)NR2V
 How to manage this error if there is format difference.
RegardsBatsaikhan.T


 On Wednesday, June 3, 2015 7:01 AM, Gavin Abo gs...@crimson.ua.edu wrote:
   

  As the error indicates, there is a problem with the contents of the 
c-mini.in0 file.  Without seeing what is in c-mini.in0, it is hard to know what 
is wrong.
 
 The case.in0 format has changed between 13.1 and 14.2.  The functionals used 
to be specified with a number like 13 for PBE, but now they are specify with 
a string like XC_PBE.  So maybe the problem is due to the format changed.  
For details on the new format of case.in0, see section 7.1.3 Input on page 
106 of the WIEN2k 14.2 usersguide [ 
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ].
 
 On 6/2/2015 10:39 AM, B Tankhilsaihan wrote:
  
  Hello Abo  Thank you for your help I updated software now i am running on 
Wien2k_14.2  when i run mini_position do i need to restore previous SCF 
calculation or It does new SCF itself ? Is there something to do with previous 
SCF calculation in the mini_position? I assuming not and created new session 
but i got error when I do initialization. The error occurs in  x dstart as 
following  
  
|  forrtl: severe (24): end-of-file during read, unit 14, file 
/home/wgfkp/WIEN2k/c-mini/c-mini.in0
Image  PCRoutineLineSource  
   
dstart 00455C26  Unknown   Unknown  Unknown
dstart 004108D6  make_inter_35  make_inter.F
dstart 0040D988  MAIN__ 21  dstart.F
dstart 00402ED6  Unknown   Unknown  Unknown
libc.so.6  2B61153F1A40  Unknown   Unknown  Unknown
dstart 00402DC9  Unknown   Unknown  Unknown
3.4u 0.1s 0:03.55 99.7% 0+0k 0+13120io 0pf+0w
error: command   /home/wgfkp/wien2k/dstart dstart.def   failed
 
   |

 
  Inputs are same as previous calculation which is done without error.   
  
  Regards Batsaikhan.T  
 
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[Wien] questions regarding case.inop

2015-06-03 Thread saurabh samant 
Dear WIEN2k users,

There are no.of choices in case.inop in optics (e.g. Re xx, Re yy, Re zz,
Re xy, Re yz, Re xz, Im xy, Im xz, Im xy) to determine the anisotropy of
optical properties. What is the physical significance of these directions.
Is incident light is in the x direction. Is there any effect of spin-orbit
interaction (for e.g. magnetization in 001 direction) on the anisotropy of
optical properties. Piz explain.

Thanking You,
Yours sincerely
Saurabh Samant
Ph.D.candidate
NIT Raipur
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