Dear all
I have done the relax calculation for my system. Then I downloaded the results
file with all the file at $outdir fold from the computer center. And put the
last
coordinate in the output file to the scf inputfile to carry out the scf
calculation in my
own cluster in the office. Whe the scf calculation was done, the calculated
energy
was exactly the same as output file of the relaxed results. The I chage the
'scf' command
in &control section directly to 'nscf'. But the 'nscf' output file said,
Band Structure Calculation
Davidson diagonalization with overlap
WARNING: 14 eigenvalues not converged
And There was also an error occured during the projwfc calculations. the error
information
was,
Calling projwave ....
gamma-point specific algorithms are used
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from davcio : error # 10
error while reading from file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
There is also another thing I should mentioned that when I doing the relax and
scf calculation
I set disk_io to 'none' to save communication and disk space. Does these cause
the error in the
post-processing?
thank you for reading
vega
Vega Lew
PH.D Candidate in Chemical Engineering
State Key Laboratory of Materials-oriented Chemical Engineering
College of Chemistry and Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
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