Hi,
Unfortunately I can not explain what is going on with your case ...
However, the warnings you get seem not related to the error encountered
by abinip with your case. When Abinit is run in parallel, the error
messages and the "real" logs are written to log files, one per process.
If I am correct (since i have modified a little bit you input, not run
the same version of abinit, unlikely used the same number of
processors), in you case the real error message is of the following
kind :"""
rwwf : BUG -
Reading option of rwwf. One should have npw=np
w1
However, npw= 6868, and npw1= 6820.
Action : contact ABINIT group.
rwwf : BUG -
Reading option of rwwf. One should have npw=npw1
However, npw= 6851, and npw1= 6820.
Action : contact ABINIT group.
rwwf : BUG -
Reading option of rwwf. One should have npw=npw1
However, npw= 6863, and npw1= 6820.
Action : contact ABINIT group.
...
"""
Each process compute its own number of plane wave and all of them are
differents. Does anyone knows this bug already ?
By the way, do you know you could shorten quite a bit the SCF run by
using iprcel1 48, iscf1 7, diecut1 1 and nline1 9 ?
regards
PMA
My email:
Hello,
I have a problem calculating the imaginary part of dielectric function.
I receive a warning in the log that stops me in the second NSC loop,
please find it in the enclosed.
I have increased the nband by adding the frequency/energy I needed, but
I do not know why I am receiving such a stopping warning:
hdr_check: WARNING -
-P-0000 k pt num 1 input nband= 44 not equal disk file
nband= 22
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 k pt num 2 input nband= 44 not equal disk file
nband= 22
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 k pt num 3 input nband= 44 not equal disk file
nband= 22
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 k pt num 4 input nband= 44 not equal disk file
nband= 22
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 k pt num 5 input nband= 44 not equal disk file
nband= 22
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 k pt num 6 input nband= 44 not equal disk file
nband= 22
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 k pt num 7 input nband= 44 not equal disk file
nband= 22
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 k pt num 8 input nband= 44 not equal disk file
nband= 22
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 k pt num 9 input nband= 44 not equal disk file
nband= 22
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 k pt num 10 input nband= 44 not equal disk file
nband= 22
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 k pt num 11 input nband= 44 not equal disk file
nband= 22
-P-0000 inwffil about to open unit 11 for file=t1x_WF1_P-0000
-P-0000 wfconv: 22 bands initialized randomly with npw= 6820, for
ikpt= 1
-P-0000 wfconv: 22 bands initialized randomly with npw= 6854, for
ikpt= 2
-P-0000 wfconv: 22 bands initialized randomly with npw= 6868, for
ikpt= 3
-P-0000 wfconv: 22 bands initialized randomly with npw= 6873, for
ikpt= 4
-P-0000 wfconv: 22 bands initialized randomly with npw= 6872, for
ikpt= 5
-P-0000 wfconv: 22 bands initialized randomly with npw= 6850, for
ikpt= 6
-P-0000 wfconv: 22 bands initialized randomly with npw= 6844, for
ikpt= 7
-P-0000 wfconv: 22 bands initialized randomly with npw= 6856, for
ikpt= 8
-P-0000 wfconv: 22 bands initialized randomly with npw= 6869, for
ikpt= 9
-P-0000 wfconv: 22 bands initialized randomly with npw= 6854, for
ikpt= 10
-P-0000 wfconv: 22 bands initialized randomly with npw= 6845, for
ikpt= 11
-P-0000 wfconv: 22 bands initialized randomly with npw= 6841, for
ikpt= 12
-P-0000 wfconv: 22 bands initialized randomly with npw= 6863, for
ikpt= 13
-P-0000 wfconv: 22 bands initialized randomly with npw= 6866, for
ikpt= 14
-P-0000 wfconv: 22 bands initialized randomly with npw= 6850, for
ikpt= 15
-P-0000 wfconv: 22 bands initialized randomly with npw= 6848, for
ikpt= 16
-P-0000 wfconv: 22 bands initialized randomly with npw= 6842, for
ikpt= 17
-P-0000 wfconv: 22 bands initialized randomly with npw= 6852, for
ikpt= 18
-P-0000 wfconv: 22 bands initialized randomly with npw= 6837, for
ikpt= 19
-P-0000 leave_test : synchronization done...
-P-0000 leave_test : exiting...
STOP 1
STOP 1
STOP 1
STOP 1
the input is:
ndtset 6
#First dataset : SC run with kpoints in the IBZ
iscf1 3
nband1 22
nstep1 500
kptopt1 1
nbdbuf1 0
prtden1 1 getden1 0 getwfk1 0
#Second dataset : NSC run with large number of bands, and points in the
IBZ
iscf2 -2
nband2 44
nstep2 500
kptopt2 1
getwfk2 1 getden2 1
#Third dataset : NSC run with large number of bands, and points in the
the full BZ
iscf3 -2
nband3 44
nstep3 500
kptopt3 2
getwfk3 2 getden3 1
#Fourth dataset : ddk response function along axis 1
iscf4 -3
nband4 44
nstep4 1 nline4 0
kptopt4 2
nqpt4 1 qpt4 0.0d0 0.0d0 0.0d0
rfdir4 1 0 0
rfelfd4 2
getwfk4 3
#Fifth dataset : ddk response function along axis 2
iscf5 -3
nband5 44
nstep5 1 nline5 0
kptopt5 2
nqpt5 1 qpt5 0.0d0 0.0d0 0.0d0
rfdir5 0 1 0
rfelfd5 2
getwfk5 3
#Sixth dataset : ddk response function along axis 3
iscf6 -3
nband6 44
nstep6 1 nline6 0
kptopt6 2
nqpt6 1 qpt6 0.0d0 0.0d0 0.0d0
rfdir6 0 0 1
rfelfd6 2
getwfk6 3
#Data common to all datasets
nshiftk 1
shiftk 0.0 0.0 0.5
ngkpt 12 12 8
acell 6.0445081230E+00 6.0445081230E+00 9.7638554549E+00 Bohr
amu 65.39 15.9994
iprcel 45
ecut 60
iscf 3
ixc 3
natom 4 nbdbuf 2
ntypat 2
angdeg 90 90 120
xred 3.3333333333E-01 6.6666666667E-01 -3.3300232113E-16
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7863682474E-01
6.6666666667E-01 3.3333333333E-01 8.7863682474E-01
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000
typat 1 1 2 2 tolwfr 1.e-18
znucl 30 8
mkmem 0
I'd be grateful to have your kind reply soon.
Regards,
Julie
