[Wien] Error for sphere overlapping

[B Tankhilsaihan]

Hello Abo Thank you for your helpI 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              PC                Routine            Line        Source             
dstart             0000000000455C26  Unknown               Unknown  Unknown
dstart             00000000004108D6  make_inter_                35  make_inter.F
dstart             000000000040D988  MAIN__                     21  dstart.F
dstart             0000000000402ED6  Unknown               Unknown  Unknown
libc.so.6          00002B61153F1A40  Unknown               Unknown  Unknown
dstart             0000000000402DC9  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.  

RegardsBatsaikhan.T



     On Friday, May 29, 2015 7:58 AM, Gavin Abo <gsabo at crimson.ua.edu> wrote:
   

  Yes, you can try decreasing the RMT, where it is recommended to use setrmt (terminal) or "set automatically RMT and continue editing" (w2web) [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07996.html , http://www.wien2k.at/reg_user/faq/rmt.html ].
 
 Or you might want to upgrade from WIEN2k 13.1 to 14.2 in order to use reduce_rmt_lapw that was released in WIEN2k 14.1.  As it says on the webpage at http://www.wien2k.at/reg_user/updates/ :
 
 reduce_rmt_lapw: (should be called when a structure optimization stops due to overlapping spheres. It will save the current calc. as case_old_rmt_XX, reduce sphere sizes by a certain amount (3 % or -r XX) and extrapolate densities on the new radial mesh, so that afterwards you can easily continue with the minimization)
 
 However, if any of the atomic positions have moved too close to each other, decreasing the RMT might not work and the atomic positions would have to be adjusted so that the atoms do not overlap.  Check the failing struct file with xcrysden and/or "x nn", these programs can help you see if the atomic positions are too close.
 
 I assume the Li positions are constrained in the calculation as you mentioned before [ http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12403.html ]. I haven't tried constraining positions during optimization.  So I don't know, but maybe constraining positions can also lead to such a problem.
 
 Also, your RMT of Li looks like it might be too small.  From what I have seen in literature, the RMT of Li in LiFePO4 is around 1.97 a.u. [ J. Phys.: Condens. Matter vol. 22 p. 275501 (2010): http://dx.doi.org/10.1088/0953-8984/22/27/275501 ].
 
 On 5/28/2015 4:39 AM, B Tankhilsaihan wrote:
  
  Hello Dear Wien2k users I am running calculation of minimization on Wien2k_13.01.  I faced with error that caused by sphere overlapping due to atomic movement. My structure is LiFePO4 and I chose Rmt as following Li-0.88 Fe-2.0 P-1.66 O-1.21 Then how can i solve this error? Can I decrease these values more? 
  
  Thanks in advance 
  Regards  Tankhilaa  
 
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