Hello.
I am calculating PDOS for 28 atoms system of 16 ZnO atoms and 12 Arginine atoms. But job stops suddenly after a point. 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 understand where is the problem. input file is attached here . please help
thank you
PDOS error in parallel computing
Moderators: MMNSchmitt, gonze
PDOS error in parallel computing
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tbasepar_1.in
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