[Pw_forum] PW input ibrav = 0

[Zhou Jianqiang]

Dear Developers,


I have a problem when setting ibrav = 0. I did two tests and the only differences between the two are:

  1.
     ibrav=  4,
     celldm(1)=6.6893,
     celldm(3)=1.697,

2.
     ibrav =  0,
     A = 3.53600 ,

CELL_PARAMETERS {alat}
  0.866025403784439  -0.500000000000000   0.000000000000000
  0.000000000000000   1.000000000000000   0.000000000000000
  0.000000000000000   0.000000000000000   1.697963800904977

The first test can run, but the second run reports error message:

     Error in routine set_dft_from_name (1):
      conflicting values for icorr


Can someone tell me the reason? I am using " Program PWSCF v.6.2".

Many thanks!

Sky



--------------------------------------------------------------------------------------------------
Jianqiang (Sky) ZHOU
European Theoretical Spectroscopy Facility
Institut des NanoSciences de Paris (INSP)
Sorbonne Université - Case 840 - 4 place Jussieu
Barre 2232, étage 2, pièce 11
75005 PARIS
http://etsf.polytechnique.fr/People/Sky<https://theory.polytechnique.fr/squirrelmail/src/compose.php?send_to=gaelle.bruant%40polytechnique.edu>
tel : +33 (0)1 69 33 44 85
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