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["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,

Your mail is not at all a problem (however, it would be better to communicate this to the forum, in case we make some errors, someone could point it out ...). In fact This morning, I was just working on some lecture about space groups, etc. 

The problem for me is that I can not check (no time I have to ready a lecture that start in 30 mn) your atomic postions. I might find some time to do it this evening. Why don't you make the calculation of atomic positions by hand ? Wouldn't it be more reliable ? Suppose your program do not make the same choice I do to build the primitive cell. It would make all your coordinate wrong... Could you try by hand and tell me the results. If it doesn't work I will try it for you in order to double check.

 Anyway, I think that the only problem you get if Abinit can not find the symmetries of your system is a longer calculation. The real problem would be Abinit finding a higher symmetry than expected.

regards

PMA

2008/3/26 <xiangsitian@163.com>:

Dear Anglade;

   I am very sorry to trouble you again.My input files is as follows:

#Definition of the unit cell

acell 9.9003 20.5848 9.5545
rprim
-0.44391865706336553 0.5000000000  0.49684492849824241

0.55608134293663447  -0.5000000000  0.49684492849824241

0.44391865706336553  0.5000000000  -0.49684492849824241

#Definition of the k-point grids     

nshiftk 1
shiftk  0.5 0.5 0.5  # These shifts will be the same for all grids       
ngkpt  3 3 3

#Definition of the atom types
ntypat 3        
znucl 39 73 8         
#Definition of the atoms
natom 12
typat 2*1 2*2 8*3
xred
 -0.476000   0.476000   0.000000   #Y
  0.262000   0.738000  -0.500000  
  0.000000   0.000000   0.000000   #Ta

 -0.215000   0.215000   0.500000 

 0.107500   0.407500   0.058900  

 -0.081800   0.718200  -0.064000   #O

   0.745100   0.761100  -0.560800  
  0.482800   1.142800  -0.559000  
  -0.407500  -0.107500  -0.058900  
  -0.718200   0.081800   0.064000  
  -0.761100  -0.745100   0.560800  
  -1.142800  -0.482800   0.559000  
#Definition of the planewave basis set
ecut  40 

#Definition of the SCF procedure
nstep 50        

toldfe 1.0d-7   
diemac 2.0  

The above I used is primitive cell.First I use material studio to bulid conventional cell,then  convert it to primitive cell. I use abinit to calculate for a short time.From out.files I found the space group is P1.This is wrong. Is xred correct in the input file? Can you send me your input file?Thank you very much.

 

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Pierre-Matthieu Anglade