<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
</head>
<body dir="ltr">
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Arial,Helvetica,sans-serif;" dir="ltr">
<div style="color: rgb(0, 0, 0);"><br>
<div id="divRplyFwdMsg" dir="ltr"></div>
<div>
<div id="divtagdefaultwrapper" dir="ltr" style="font-size:12pt; color:#000000; font-family:Calibri,Arial,Helvetica,sans-serif">
<p>Dear All,</p>
<p><br>
</p>
<p>I know that this issue have already been discussed, but I could not extract any information that could help me, so I decided to post the issue I had.</p>
<p><br>
</p>
<p>The thing is that if I do a scf calculation with automatic k-points '2 4 5 0 0 0' the calculation runs perfectly fine, and the bandstructure and DOS (nscf with automatic k-points) that I get are totally correct. However when I want to extract the wannier
functions, I know that the atomic positions, k_points and everything must be extactly the same in both the pw-calculation and in the wannier90 inputs. For this, I run a nscf calculation with the kpoint list that is generated from running the perl script kmesh.pl
with kpoint 2 4 5, and I include them all using K_POINTS {crystal} card. When I run the calculation I get an error in routine tetrahedra (I'm using the tetrahedron method) saying '<span>Error cannot remap grid on k-point list</span>'. I've activated the nosym
= .true. tag to see if that could be the problem but the error message keeps appearing. I've also inspected the 18 irreducible k-points from the scf calculation and they look consistent with those generated by the script (not irreducible). I paste the input
file above. Any help and suggestion will be much appreciated.</p>
<p><br>
</p>
<p></p>
<div> &control<br>
calculation='nscf'<br>
restart_mode='from_scratch',<br>
disk_io='low'<br>
pseudo_dir='/home/upf_files',<br>
outdir='./'<br>
prefix='pnma.scf'<br>
tstress = .false.<br>
tprnfor = .false.<br>
nstep = 0<br>
/<br>
&system<br>
ibrav = 8<br>
A = 10.3936<br>
B = 6.1977<br>
C = 4.9357<br>
cosAB = 0.0<br>
cosBC = 0.0<br>
cosAC = 0.0<br>
nat= 28<br>
ntyp= 4<br>
ecutwfc = 90<br>
ecutrho = 1080<br>
nosym = .true.<br>
nbnd = 170<br>
occupations='tetrahedra'<br>
nspin = 1<br>
/<br>
&electrons<br>
electron_maxstep = 100<br>
conv_thr = 1.0D-7<br>
diagonalization='david'<br>
mixing_beta = 0.7<br>
/<br>
ATOMIC_SPECIES<br>
Na 23.0 Na.pz-spn-rrkjus_psl.0.2.UPF<br>
P 31.0 P.pz-n-rrkjus_psl.0.1.UPF<br>
Fe 56.0 Fe.pz-spn-rrkjus_psl.0.2.1.UPF<br>
O 16.0 O.pz-n-rrkjus_psl.0.1.UPF<br>
ATOMIC_POSITIONS (crystal)<br>
Na 0.0000000000000000 0.0000000000000000 0.0000000000000000<br>
Na 0.5000000000000000 0.0000000000000000 0.5000000000000000<br>
Na 0.0000000000000000 0.5000000000000000 0.0000000000000000<br>
Na 0.5000000000000000 0.5000000000000000 0.5000000000000000<br>
P 0.1077999990000009 0.7500000000000000 0.4419000150000016<br>
P 0.8921999929999984 0.2500000000000000 0.5580999849999984<br>
P 0.3921999929999984 0.2500000000000000 0.9419000150000016<br>
P 0.6078000070000016 0.7500000000000000 0.0580999849999984<br>
Fe 0.2874999940000009 0.7500000000000000 0.9853000040000026<br>
Fe 0.7124999759999966 0.2500000000000000 0.0146999959999974<br>
Fe 0.2125000059999991 0.2500000000000000 0.4853000040000026<br>
Fe 0.7875000240000034 0.7500000000000000 0.5146999959999974<br>
O 0.1114000009999998 0.7500000000000000 0.7542999980000005<br>
O 0.8885999920000032 0.2500000000000000 0.2457000019999995<br>
O 0.3885999920000032 0.2500000000000000 0.2542999980000005<br>
O 0.6114000079999968 0.7500000000000000 0.7457000019999995<br>
O 0.4663999970000035 0.7500000000000000 0.1623000060000024<br>
O 0.5335999730000012 0.2500000000000000 0.8377000090000024<br>
O 0.0336000029999965 0.2500000000000000 0.6622999909999976<br>
O 0.9664000269999988 0.7500000000000000 0.3377000090000024<br>
O 0.1753000020000002 0.9433000089999979 0.3102000060000023<br>
O 0.8246999979999998 0.0566999910000021 0.6898000240000002<br>
O 0.3246999979999998 0.0566999910000021 0.8101999759999998<br>
O 0.6753000020000002 0.9433000089999979 0.1897999939999977<br>
O 0.8246999979999998 0.4433000089999979 0.6898000240000002<br>
O 0.1753000020000002 0.5566999910000021 0.3102000060000023<br>
O 0.6753000020000002 0.5566999910000021 0.1897999939999977<br>
O 0.3246999979999998 0.4433000089999979 0.8101999759999998<br>
K_POINTS (crystal)<br>
40<br>
0.00000000 0.00000000 0.00000000 2.500000e-02 <br>
0.00000000 0.00000000 0.20000000 2.500000e-02 <br>
0.00000000 0.00000000 0.40000000 2.500000e-02 <br>
0.00000000 0.00000000 0.60000000 2.500000e-02 <br>
0.00000000 0.00000000 0.80000000 2.500000e-02 <br>
0.00000000 0.25000000 0.00000000 2.500000e-02 <br>
0.00000000 0.25000000 0.20000000 2.500000e-02 <br>
0.00000000 0.25000000 0.40000000 2.500000e-02 <br>
0.00000000 0.25000000 0.60000000 2.500000e-02 <br>
0.00000000 0.25000000 0.80000000 2.500000e-02 <br>
0.00000000 0.50000000 0.00000000 2.500000e-02 <br>
0.00000000 0.50000000 0.20000000 2.500000e-02 <br>
0.00000000 0.50000000 0.40000000 2.500000e-02 <br>
0.00000000 0.50000000 0.60000000 2.500000e-02 <br>
0.00000000 0.50000000 0.80000000 2.500000e-02 <br>
0.00000000 0.75000000 0.00000000 2.500000e-02 <br>
0.00000000 0.75000000 0.20000000 2.500000e-02 <br>
0.00000000 0.75000000 0.40000000 2.500000e-02 <br>
0.00000000 0.75000000 0.60000000 2.500000e-02 <br>
0.00000000 0.75000000 0.80000000 2.500000e-02 <br>
0.50000000 0.00000000 0.00000000 2.500000e-02 <br>
0.50000000 0.00000000 0.20000000 2.500000e-02 <br>
0.50000000 0.00000000 0.40000000 2.500000e-02 <br>
0.50000000 0.00000000 0.60000000 2.500000e-02 <br>
0.50000000 0.00000000 0.80000000 2.500000e-02 <br>
0.50000000 0.25000000 0.00000000 2.500000e-02 <br>
0.50000000 0.25000000 0.20000000 2.500000e-02 <br>
0.50000000 0.25000000 0.40000000 2.500000e-02 <br>
0.50000000 0.25000000 0.60000000 2.500000e-02 <br>
0.50000000 0.25000000 0.80000000 2.500000e-02 <br>
0.50000000 0.50000000 0.00000000 2.500000e-02 <br>
0.50000000 0.50000000 0.20000000 2.500000e-02 <br>
0.50000000 0.50000000 0.40000000 2.500000e-02 <br>
0.50000000 0.50000000 0.60000000 2.500000e-02 <br>
0.50000000 0.50000000 0.80000000 2.500000e-02 <br>
0.50000000 0.75000000 0.00000000 2.500000e-02 <br>
0.50000000 0.75000000 0.20000000 2.500000e-02 <br>
0.50000000 0.75000000 0.40000000 2.500000e-02 <br>
0.50000000 0.75000000 0.60000000 2.500000e-02 <br>
0.50000000 0.75000000 0.80000000 2.500000e-02 <br>
</div>
<br>
<p></p>
</div>
</div>
</div>
</div>
</body>
</html>