Dear all,I am trying to calculate the infrared spectra of portlandite using phcg.x. When I
use ph.x to calculate, everything is ok. But when I use phcg.x to calculate, I always met a problem of dynmat.x. The error information is as follow. [shaofeng@localhost CaOH]$ dynmat.x < CaOH.dyn.in > CaOH.dyn.outforrtl: severe (64): input conversion error, unit 1, file /home/shaofeng/QEcalculation/CaOH/CaOH.dyn
Image PC Routine Line Source dynmat.x 00000000005C7E8A Unknown Unknown Unknown dynmat.x 00000000005C6986 Unknown Unknown Unknown dynmat.x 0000000000586BF0 Unknown Unknown Unknown dynmat.x 000000000052350E Unknown Unknown Unknown dynmat.x 0000000000522A4F Unknown Unknown Unknown dynmat.x 0000000000552913 Unknown Unknown Unknown dynmat.x 0000000000551117 Unknown Unknown Unknowndynmat.x 000000000041BA08 readmat_ 282 dynmat.f90 dynmat.x 000000000041A7FF MAIN__ 183 dynmat.f90
dynmat.x 000000000041778C Unknown Unknown Unknown libc.so.6 00007FB12167DD5D Unknown Unknown Unknown dynmat.x 0000000000417689 Unknown Unknown Unknown
The version of QE is 5.4.0. The input files of dynmat.x and output files of phcg.x are attached.By the way, the example 12 can be run smoothly without any error using same group of pseudopotential.
Any help is very appreciated. Regards, shaofeng -------------------------------------- Shaofeng Wang, Ph.D of Geochemistry Environmental Molecular Science Group Institute of Applied Ecology, Chinese Academy of Sciences Shenyang, 110016, China [email protected]www.iae.cas.cn
CaOH.ph.out
Description: Binary data
CaOH.dyn
Description: Binary data
CaOH.dyn.in
Description: Binary data
CaOH.pw.in
Description: Binary data
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