Bug when angdeg bigger than 109.47 (rhombohedral)
Posted: Thu Oct 14, 2010 6:40 am
Hello
My code is OK in the version 5.6.5. But when i repeat it in the version 6, some bug appear.The input section about the rhombohedral structure files is here:
ndtset 26
kptopt 1
ngkpt 8 8 8
nshiftk 1
shiftk 0.5 0.5 0.5
occopt 5
#cell volume constant#
angdeg1 3*108
angdeg2 3*108.08
angdeg3 3*108.16
angdeg4 3*108.24
angdeg5 3*108.32
angdeg6 3*108.4
angdeg7 3*108.48
angdeg8 3*108.56
angdeg9 3*108.64
angdeg10 3*108.72
angdeg11 3*108.8
angdeg12 3*108.88
angdeg13 3*108.96
angdeg14 3*109.04
angdeg15 3*109.12
angdeg16 3*109.2
angdeg17 3*109.28
angdeg18 3*109.36
angdeg19 3*109.44
[b]angdeg20 3*109.52 ## bug appears ##
angdeg21 3*109.6
angdeg22 3*109.68
angdeg23 3*109.76
angdeg24 3*109.84
angdeg25 3*109.92
angdeg26 3*110
acell1 3*4.91377
acell2 3*4.91782
acell3 3*4.92192
acell4 3*4.92606
acell5 3*4.93025
acell6 3*4.93448
acell7 3*4.93875
acell8 3*4.94308
acell9 3*4.94745
acell10 3*4.95187
acell11 3*4.95633
acell12 3*4.96085
acell13 3*4.96542
acell14 3*4.97003
acell15 3*4.9747
acell16 3*4.97942
acell17 3*4.9842
acell18 3*4.98903
acell19 3*4.99391
acell20 3*4.99885
acell21 3*5.00384
acell22 3*5.0089
acell23 3*5.01401
acell24 3*5.01918
acell25 3*5.02441
acell26 3*5.0297
xred 0.0 0.0 0.0 [/size]
and the log files show this bug
invars1m : enter jdtset= 20
invars1 : treat image number 1
ingeo : use angdeg to generate rprim.
symlatt : the Bravais lattice is hR (rhombohedral)
symlatt : BUG -
One of the coordinates of rprimd in axes is non-integer,
or non-half-integer (if centering).
coord= 6.6666666667E-01 6.6666666667E-01 -3.3333333333E-01
-3.3333333333E-01 6.6666666667E-01 6.6666666667E-01
6.6666666667E-01 -3.3333333333E-01 6.6666666667E-01
fact= 1
Action : contact ABINIT group.
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
leave_new : decision taken to exit ...
the previous 19 jdsets are OK, and when angdeg bigger than 109.47(bcc),the bug appears
Anybody can help me? Thank you very much.
My code is OK in the version 5.6.5. But when i repeat it in the version 6, some bug appear.The input section about the rhombohedral structure files is here:
ndtset 26
kptopt 1
ngkpt 8 8 8
nshiftk 1
shiftk 0.5 0.5 0.5
occopt 5
#cell volume constant#
angdeg1 3*108
angdeg2 3*108.08
angdeg3 3*108.16
angdeg4 3*108.24
angdeg5 3*108.32
angdeg6 3*108.4
angdeg7 3*108.48
angdeg8 3*108.56
angdeg9 3*108.64
angdeg10 3*108.72
angdeg11 3*108.8
angdeg12 3*108.88
angdeg13 3*108.96
angdeg14 3*109.04
angdeg15 3*109.12
angdeg16 3*109.2
angdeg17 3*109.28
angdeg18 3*109.36
angdeg19 3*109.44
[b]angdeg20 3*109.52 ## bug appears ##
angdeg21 3*109.6
angdeg22 3*109.68
angdeg23 3*109.76
angdeg24 3*109.84
angdeg25 3*109.92
angdeg26 3*110
acell1 3*4.91377
acell2 3*4.91782
acell3 3*4.92192
acell4 3*4.92606
acell5 3*4.93025
acell6 3*4.93448
acell7 3*4.93875
acell8 3*4.94308
acell9 3*4.94745
acell10 3*4.95187
acell11 3*4.95633
acell12 3*4.96085
acell13 3*4.96542
acell14 3*4.97003
acell15 3*4.9747
acell16 3*4.97942
acell17 3*4.9842
acell18 3*4.98903
acell19 3*4.99391
acell20 3*4.99885
acell21 3*5.00384
acell22 3*5.0089
acell23 3*5.01401
acell24 3*5.01918
acell25 3*5.02441
acell26 3*5.0297
xred 0.0 0.0 0.0 [/size]
and the log files show this bug
invars1m : enter jdtset= 20
invars1 : treat image number 1
ingeo : use angdeg to generate rprim.
symlatt : the Bravais lattice is hR (rhombohedral)
symlatt : BUG -
One of the coordinates of rprimd in axes is non-integer,
or non-half-integer (if centering).
coord= 6.6666666667E-01 6.6666666667E-01 -3.3333333333E-01
-3.3333333333E-01 6.6666666667E-01 6.6666666667E-01
6.6666666667E-01 -3.3333333333E-01 6.6666666667E-01
fact= 1
Action : contact ABINIT group.
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
leave_new : decision taken to exit ...
the previous 19 jdsets are OK, and when angdeg bigger than 109.47(bcc),the bug appears
Anybody can help me? Thank you very much.