<br>
<br>
Respected Sir,<br>
<br>
I think the error is not so simple.<br>
Because I did all what you think a student is supposed to<br>
do before posting a problem.<br>
<br>
Here is my input ------><br>
<br>
cat > hexagonal_2D_sample.scf.fit.in << EOF<br>
&control<br>
calculation='scf'<br>
restart_mode='from_scratch',<br>
prefix='hexa',<br>
pseudo_dir = '$PSEUDO_DIR/',<br>
outdir='$TMP_DIR/'<br>
tstress = .true.<br>
tprnfor = .true.<br>
/<br>
&system<br>
ibrav = 4,<br>
celldm(1) = 4.16,<br>
celldm(3) = 16.0,<br>
nat = 2,<br>
ntyp = 1,<br>
ecutwfc =40.0,<br>
ecutrho = 240.0,<br>
occupations='smearing',<br>
smearing='methfessel-paxton',<br>
degauss=0.01,<br>
la2F = .true.,<br>
/<br>
&electrons<br>
conv_thr = 1.0d-8<br>
mixing_beta = 0.7<br>
<br>
ATOMIC_POSITIONS (angstrom)<br>
A 0.000000000 0.001189495 0.000000000<br>
A 0.000000000 1.418810505 0.000000000<br>
<br>
K_POINTS {automatic}<br>
32 32 4 <br>
<br>
****************************************************************************<br>
Same input file for SCF calculation only with out la2F flag and<br>
with<br>
<br>
K_POINTS {automatic}<br>
8 8 1 <br>
*****************************************************************************<br>
cat > hexagonal_2D_sample.elph.in << EOF<br>
Electron-phonon coefficients for 2D hexagoanl sample<br>
&inputph<br>
tr2_ph=1.0d-10,<br>
prefix='hexa',<br>
fildvscf='hexadv',<br>
amass(1)=58.9332,<br>
outdir='$TMP_DIR/',<br>
fildyn='hexa.dyn',<br>
elph=.true.,<br>
trans=.true.,<br>
ldisp=.true.<br>
nq1=4, nq2=4, nq3=1<br>
/<br>
EOF<br>
$ECHO " running the el-ph calculation...\c"<br>
<br>
*******************************************************************************************************<br>
<br>
I have checked for several combinations of K_POINTS and nq1, nq2 and nq3 also.<br>
But I' still getting the same error.<br>
<br>
Looking forward to your kind help.<br>
<br>
<br>
Regards,<br>
Amit<br>
<br>
<br>
As for the answer to the question below and similar ones<br>
(e.g. when the error is followed by a message from the code)<br>
I can advice the first debugging/input_check step:<br>
<br>
-- goto the code and find sobroutine which gives the error<br>
or grep the error message in the source by making for instance<br>
grep -i "cannot remap grid on k-point list" ./*/*.f90 (or PH/*.f<br>
90)<br>
-- if you find that place, you may see "a hint"<br>
<br>
-- You think what are "k1,k2,k3" in the code. You find that you sh<br>
ould<br>
specify these numbers as zero in the input (otherwise there<br>
are problems with the symmetry... because somebody -- read Gosi<br>
a<br>
in this case -- was lazy to solve it).<br>
-- You change your input, and if it still doesn't work.... you sen<br>
d us<br>
your input..<br>
<br>
<br>