ABINIT Discussion Forums

dear abinit users :
Iam ussing abinit 8.4.2 when I run the calculation it is stopped and I have this error message

--- !ERROR
src_file: m_abihist.F90
src_line: 2013
mpi_rank: 0
message: |
get the id for vel_cell - NetCDF library returned: NetCDF: Variable not found

input:

optcell 0
ionmov 2
ntime 100
Chksymbreak 0
optforces 1
optstress 1
acell 17.7319688549 17.7319688549 12.8277949625
ntypat 2
znucl 68 14
natom 16
typat 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 2

rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00

xred 2.44447180851518E-01 0.00000000000000E+00 2.50000000000000E-01
3.33333333333333E-01 6.66666666666667E-01 2.28075921927867E-49
6.00453597708801E-01 2.25875452601147E-21 2.50000000000000E-01
2.44447180851518E-01 2.44447180851518E-01 7.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 5.00000000000000E-01
6.00453597708801E-01 6.00453597708801E-01 7.50000000000000E-01
0.00000000000000E+00 2.44447180851518E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 2.28075921927867E-49
-9.03501810404587E-21 6.00453597708801E-01 2.50000000000000E-01
7.55552819148482E-01 0.00000000000000E+00 7.50000000000000E-01
3.33333333333333E-01 6.66666666666667E-01 5.00000000000000E-01
3.99546402291199E-01 0.00000000000000E+00 7.50000000000000E-01
7.55552819148482E-01 7.55552819148482E-01 2.50000000000000E-01
3.99546402291199E-01 3.99546402291199E-01 2.50000000000000E-01
0.00000000000000E+00 7.55552819148482E-01 7.50000000000000E-01
0.00000000000000E+00 3.99546402291199E-01 7.50000000000000E-01

ecut 300 eV
pawecutdg 40
occopt 4
tsmear 0.1 eV
kptopt 1
kptrlen 140
nstep 200
toldff 2.00000000E-05
tolmxf 1.5000000E-04

Hi,

I am wondering that the file ./abstuff/to_HIST.nc already existed before you ran your relaxation. If this was generated before, abinit would try to read some data from there. Could you try to delete it and rerun again your calculation?

For me, I am using abinit 8.4.3. After installing, I test it with a simple relaxation that was done before by abinit 8.0.2 and I get the same error like yours. I guess that the reading from the existed .nc file caused the error because of the change of file heading in the later version of ABINIT.

Best, Anh.