Hello Nawaf,
the HSE calculation has to do a self-consistency on the wavefunctions
that starts from a standard local-density PBE calculation. Note that the
HSE calculation, even when using the ACE algorithm, is orders of
magnitude longer than the PBE one.
It is the PBe calculation that converges in your case, the HSE one is
too heavy for your computer, it cannot even reach the first step when it
is killed (after 4 days).
regards
while trying to do hse calculation ( 47 atoms ) the calculation is not
terminating , it converges but ace calculation is not terminating.
This is how the output file ends
the Fermi energy is 7.5626 ev
! total energy = -7271.48782233 Ry
Harris-Foulkes estimate = -7271.48803855 Ry
estimated scf accuracy < 0.00023200 Ry
convergence has been achieved in 11 iterations
Using ACE for calculation of exact exchange
EXX grid: 48141 G-vectors FFT dimensions: ( 45, 45, 45)
Application 969344 exit codes: 1, 139
Application 969344 resources: utime ~410607s, stime ~626186s, Rss
~43360, inblocks ~1310, outblocks ~0
-----------------------------------------------------------------------------------------------------
18) perftools-base/7.0.0
19) PrgEnv-intel/6.0.4
20) intel/18.0.1.163 <http://18.0.1.163>
21) craype-network-aries
22) craype/2.5.13
23) cray-mpich/7.7.0
24) craype-hugepages2M
25) pbs/default
cray-mpich/7.7.0 requires craype/1.00 or later
16.0.4(103):ERROR:105: Unable to locate a modulefile for
'craype-x86-skylake'
16.0.4(104):ERROR:105: Unable to locate a modulefile for
'craype-hugepages2M'
Currently Loaded Modulefiles:
1) modules/3.2.10.6 <http://3.2.10.6>
2) alps/6.5.30-6.0.5.1_5.1__g60cce32.ari
3) nodestat/2.3.78-6.0.5.0_8.13__gbe57af8.ari
4) sdb/3.3.751-6.0.5.0_20.25__gb936019.ari
5) udreg/2.3.2-6.0.5.0_13.12__ga14955a.ari
6) ugni/6.0.14-6.0.5.0_16.9__g19583bb.ari
7) gni-headers/5.0.12-6.0.5.0_2.15__g2ef1ebc.ari
8) dmapp/7.1.1-6.0.5.0_49.8__g1125556.ari
9) xpmem/2.2.4-6.0.5.1_8.6__g35d5e73.ari
10) llm/21.3.467-6.0.5.0_25.1__g4c6f300.ari
11) nodehealth/5.5.7-6.0.5.0_9.8__g7732908.ari
12) system-config/3.5.2545-6.0.5.0_5.1__g8a8b20f.ari
13) sysadm/2.4.125-6.0.5.0_16.13__g98e00a9.ari
14) Base-opts/2.4.123-6.0.5.0_11.2__g6460790.ari
15) rca/2.2.16-6.0.5.0_15.34__g5e09e6d.ari
16) craype-network-aries
17) craype-hugepages2M
18) pbs/default
19) PrgEnv-intel/6.0.4
20) cray-fftw/3.3.6.2 <http://3.3.6.2>
21) intel/16.0.4.258
22) /home/apps/qe/6.2.0/modulefiles/int/16.0.4
=>> PBS: job killed: walltime 345616 exceeded limit 345600
aprun: Apid 969344: Caught signal Terminated, sending to application
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
libintlc.so.5 00002AAAB1EA579D Unknown Unknown Unknown
libintlc.so.5 00002AAAB1EA3637 Unknown Unknown Unknown
pw.x 0000000020C32DA4 Unknown Unknown Unknown
pw.x 0000000020C32BB6 Unknown Unknown Unknown
pw.x 0000000020B9F659 Unknown Unknown Unknown
pw.x 0000000020BA677E Unknown Unknown Unknown
Unknown 00002AAAB7168B10 Unknown Unknown Unknown
libpthread.so.0 00002AAAB7165785 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
This is how the file listing modules terminates , the walltime is 96
hours. I have attatched my input file . I have tried smaller parameters
and smearing instead of tetrahedron , still the same error.
Thank You.
Nawaf A
MSc Energy Science student
IIT Bombay
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--
Lorenzo Paulatto - Paris
_______________________________________________
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