[Pw_forum] Regarding QE calculations in server

[Phanikumar Pentyala]

Dear users,

I successfully installed QE-5.4.0 in Fujitsu server (details are below),
when I am running optimization calculations on this server, calculations
are getting oscillating behaviour of energy (reached 1000 bfgs steps), not
converging. But, same version of QE I installed in Dell desktop version,
surprisingly, calculations are getting converging. I thought it was some
input file parameter problem, so that I changed every possibility
(suggestions from pw_forum) for converging of calculation in server, but no
use. So please tell me weather this server suitable for QE calculations ?
OR I done any mistake in installation (both installation CONFIGURATION
files attached)

Server details: FUJITSU Server PRIMERGY RX2540 M2 (Intel(R) Xeon(R) CPU
E5-2640 v4 @ 2.40GHz), 40 processors

Desktop : Dell precision Tower 3620 (Intel(R) Core(TM) i5-6500 CPU@
3.20GHz), 4 processors


P.S: input file also attached


Thanks in advance your support


Regards
Regards
Phanikumar
Research Scholar
Indian institute of technology Kharagpur (IITK)
India
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