band structure calculation
Posted: Thu Jul 16, 2015 3:44 am
I am in running the job for band structure calculation.
I've obtained CHGCAR first (72 atoms) and then performed the band structure calculation.
However, it ends showing the following EIGENVAL and OUTCAR and without error message.
What should be the reason for it? I increased the memory size, but it still shows the same problem.
EIGENVAL
22 22 1 1
0.2674856E+02 0.6889800E-09 0.6215500E-09 0.1374170E-08 0.5000000E-15
1.000000000000000E-004
CAR
unknown system
132 180 192
OUTCAR
NGX is ok and might be reduce to 56
NGY is ok and might be reduce to 50
NGZ is ok and might be reduce to 110
serial 3D FFT for wavefunctions
Will it be related with the memory problem? Then, how can I estimate the momory size required for it?
Are there good tips to reduce the memory for band structure calculation?
Thank you for your answers in advance.
Young
I've obtained CHGCAR first (72 atoms) and then performed the band structure calculation.
However, it ends showing the following EIGENVAL and OUTCAR and without error message.
What should be the reason for it? I increased the memory size, but it still shows the same problem.
EIGENVAL
22 22 1 1
0.2674856E+02 0.6889800E-09 0.6215500E-09 0.1374170E-08 0.5000000E-15
1.000000000000000E-004
CAR
unknown system
132 180 192
OUTCAR
NGX is ok and might be reduce to 56
NGY is ok and might be reduce to 50
NGZ is ok and might be reduce to 110
serial 3D FFT for wavefunctions
Will it be related with the memory problem? Then, how can I estimate the momory size required for it?
Are there good tips to reduce the memory for band structure calculation?
Thank you for your answers in advance.
Young