PDOS error in parallel computing

Total energy, geometry optimization, DFT+U, spin....

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satvinder
Posts: 5
Joined: Mon Jul 20, 2015 12:05 pm

PDOS error in parallel computing

Post by satvinder » Thu Sep 24, 2015 6:47 am

Hello. I am doing the calculation for PDOS of a system containing 28 atoms. but after convergence reached, job stops automatically and pdos files are not formed.
the error is like....


ETOT 137 -616.46681677876 4.531E-07 1.066E-06 2.609E+01 6.010E-04 2.377E-02
scprqt: <Vxc>= -2.2459777E-01 hartree

At SCF step 137, etot is converged :
for the second time, diff in etot= 4.531E-07 < toldfe= 5.000E-07

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.99084144E-06 sigma(3 2)= -1.68146976E-05
sigma(2 2)= 1.59304572E-05 sigma(3 1)= 4.96294727E-06
sigma(3 3)= 1.56784561E-05 sigma(2 1)= -3.15480721E-07

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partial_dos_fractions : rmax = 2.0000000000000000
Unit cell volume ucvol= 3.4173662E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
kpgio: loop on k-points done in parallel

=====================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= EXIT CODE: 9
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
=====================================================================================
APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)




i can not find the solution since last 15 days. please help.
Input file is attached here.

thank you .
Attachments
tbasepar_1.in
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