[Pw_forum] wrong number of symmetries!

[Amer Hamzaoui]

Dear Li MingkaiThe practical solution for your problem is to set verbosity = 'high' in your control card, change ibrav to "1", ignore CELL_PARAMETERS card, then do your calculation.look at the head of your output file, then copy and paste the new  CELL_PARAMETERS and atomic positions for ibrav=0 and redo your calculation.

=======================Amer Hamzaoui hamzaouiamer at yahoo.frDepartement of physicsUFAS Algeria=======================
 

    Le Samedi 15 octobre 2016 0h30, Li Mingkai <mingkaili at gmail.com> a écrit :
 

 Sorry. I forgot the input file.
Mingkai Li
On Sat, Oct 15, 2016 at 7:27 AM, Li Mingkai <mingkaili at gmail.com> wrote:

I tried to do the scf calculation on a perturbated cell. I used "CELL_PARAMETERS alat" to specify vector. However, I got an error.
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%     Error in routine set_sym_bl (3):     wrong number of symmetries! Use standard orientations for axis %%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%
Since the cell is perturbated, there is no symmetry on it and space group should be P1. But it seemed that the pw.x tried to find some symmetry and got wrong number of symmetries. I tried nosym, nosym_vec, no_inv. Nothing works. I tried old version down to 5.0, which worked. After version 5.1, the error emergied. Of course, I tried to use celldm(1)~(6). It works well for all version. Since this input file is generated by a script automatically. I don't tend to modify the script a lot and try to figure out what happened before change everything. 
-- 
Mingkai Li
============================== =========================
School of Material Science and EngineeringHubei UniversityWuhan, Hubei ProvinceP. R. China
============================== =========================




-- 
Mingkai Li
=======================================================
Quantum-functional Semiconductor Research Center(QSRC)
Dongguk Univeristy, 3-26 Pil-dong, Joong-gu,
Seoul 100-715, Korea
Tel:(+82)-2-2260-3688
Fax:(+82)-2-2260-3945
=======================================================

_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

   
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20161015/9adc33b9/attachment.html>