[Pw_forum] Regarding K-Grid in electron phonon calculations

Kondaiah Samudrala konda.physics at gmail.com
Fri Nov 15 15:07:11 CET 2013


Dear all,

Presently, I am studying electron phonon coupling for the metals, which are
crystallizes in orthorhombic and monoclinic structure. Earlier, i did
successful calculations for cubic materials with  32X32X32 kpoint and 4X4X4
q grids. Now, I am confuse with present orthorhombic and monoclinic
structure grids. If I am using equivalent q-grid , i got below error

     from lint : error #       203
     cannot remap grid on k-point list


 My optimized K-grids are 10X5X8 for VC-relax. How can i fix the q grids
for electron phonon coupling.. I mean equal (nXnXn) grids or non equivalent
grids???


Hope for positive reply. Thanks in advance



with regards
S. Appalkondaiah
Research schloar
ACRHEM
University of Hyderabad
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