<br><font size=2 face="sans-serif">Hi All,</font>
<br><font size=2 face="sans-serif">I am getting the following error, when
I perform an "nscf " run after an "scf " run,</font>
<br><font size=2 face="sans-serif">for a model molecular crystal system.</font>
<br>
<br><font size=2 face="Courier New">-------------------------------nscf.out-------------------------------------------</font>
<br><font size=2 face="Courier New">...</font>
<br><font size=2 face="Courier New">...</font>
<br><font size=2 face="Courier New">...</font>
<br><font size=2 face="Courier New"> 0: G cutoff
= 443.2362 ( 39127 G-vectors) FFT grid:
( 44, 44, 44)</font>
<br><font size=2 face="Courier New"> 0:</font>
<br><font size=2 face="Courier New"> 0: nbndx
= 240 nbnd = 60 natomwfc =
96 npwx = 824</font>
<br><font size=2 face="Courier New"> 0: nelec
= 96.00 nkb = 20 ngl =
367</font>
<br><font size=2 face="Courier New"> 0:</font>
<br><font size=2 face="Courier New"> 0: The initial
potential is read from file naph2cubic.1.p</font>
<br><font size=2 face="Courier New"> 0: Starting
wfc are atomic</font>
<br><font size=2 face="Courier New"> 0:</font>
<br><font size=2 face="Courier New"> 0: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font>
<br><font size=2 face="Courier New"> 0: from
Efermi : error # 1</font>
<br><font size=2 face="Courier New"> 0: unexpected
error</font>
<br><font size=2 face="Courier New"> 0: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font>
<br><font size=2 face="Courier New"> 0:</font>
<br><font size=2 face="Courier New"> 0: stopping
...</font>
<br><font size=2 face="Courier New">----------------------------------nscf.out-----------------------------------</font>
<br>
<br><font size=2 face="Courier New">The nscf.in input file used is:</font>
<br>
<br><font size=2 face="Courier New">-----------------------------------nscf.in-----------------------------------</font>
<br><font size=2 face="Courier New"> &CONTROL</font>
<br><font size=2 face="Courier New"> calculation =
'nscf',</font>
<br><font size=2 face="Courier New"> restart_mode='from_scratch',</font>
<br><font size=2 face="Courier New"> verbosity='default',</font>
<br><font size=2 face="Courier New"> prefix='naph2cubic.1',</font>
<br><font size=2 face="Courier New"> nstep=100,</font>
<br><font size=2 face="Courier New"> tstress = .false.,</font>
<br><font size=2 face="Courier New"> tprnfor = .true.,</font>
<br><font size=2 face="Courier New"> pseudo_dir = './',</font>
<br><font size=2 face="Courier New"> /</font>
<br><font size=2 face="Courier New"> &SYSTEM</font>
<br><font size=2 face="Courier New"> ibrav= 1,</font>
<br><font size=2 face="Courier New"> celldm(1)=13.2281,</font>
<br><font size=2 face="Courier New"> nat=36, </font>
<br><font size=2 face="Courier New"> ntyp=2,</font>
<br><font size=2 face="Courier New"> ecutwfc=30.0,</font>
<br><font size=2 face="Courier New"> ecutrho=100.0,</font>
<br><font size=2 face="Courier New"> occupations='smearing',</font>
<br><font size=2 face="Courier New"> smearing='marzari-vanderbilt',</font>
<br><font size=2 face="Courier New"> degauss=0.01,</font>
<br><font size=2 face="Courier New"> nbnd=60</font>
<br><font size=2 face="Courier New"> /</font>
<br><font size=2 face="Courier New"> &ELECTRONS</font>
<br><font size=2 face="Courier New"> electron_maxstep
= 100,</font>
<br><font size=2 face="Courier New"> mixing_mode =
'plain',</font>
<br><font size=2 face="Courier New"> mixing_beta =
0.3,</font>
<br><font size=2 face="Courier New"> conv_thr = 1.0d-8,</font>
<br><font size=2 face="Courier New"> /</font>
<br><font size=2 face="Courier New">ATOMIC_SPECIES</font>
<br><font size=2 face="Courier New"> C 12.011
C.blyp-mt.UPF</font>
<br><font size=2 face="Courier New"> H 1.0079
H.blyp-vbc.UPF</font>
<br><font size=2 face="Courier New">ATOMIC_POSITIONS {angstrom}</font>
<br><font size=2 face="Courier New">C -0.09520
1.49644 -2.14664</font>
<br><font size=2 face="Courier New">H 0.24324
2.51638 -2.04362</font>
<br><font size=2 face="Courier New">C -0.70999
1.08424 -3.33684</font>
<br><font size=2 face="Courier New">H -0.84398
1.78715 -4.14812</font>
<br><font size=2 face="Courier New">C -1.14877 -0.23717
-3.48597</font>
<br><font size=2 face="Courier New">H -1.61922 -0.53839
-4.40976</font>
<br><font size=2 face="Courier New">C -0.98950 -1.15871
-2.44042</font>
<br><font size=2 face="Courier New">H -1.35232 -2.17078
-2.54951</font>
<br><font size=2 face="Courier New">C -0.20953 -1.66511
-0.19004</font>
<br><font size=2 face="Courier New">H -0.54917 -2.68449
-0.29587</font>
<br><font size=2 face="Courier New">C 0.40782
-1.25440 0.99896</font>
<br><font size=2 face="Courier New">H 0.54113
-1.95914 1.80890</font>
<br><font size=2 face="Courier New">C 0.84850
0.06681 1.14788</font>
<br><font size=2 face="Courier New">H 1.31860
0.36897 2.07219</font>
<br><font size=2 face="Courier New">C 0.68767
0.98979 0.10252</font>
<br><font size=2 face="Courier New">H 1.05273
2.00113 0.21141</font>
<br><font size=2 face="Courier New">C 0.07677
0.58799 -1.09453</font>
<br><font size=2 face="Courier New">C -0.37901 -0.75647
-1.24313</font>
<br><font size=2 face="Courier New">C 2.43402
4.03272 -2.67208</font>
<br><font size=2 face="Courier New">H 1.91750
4.91951 -3.01032</font>
<br><font size=2 face="Courier New">C 2.51716
2.90609 -3.50409</font>
<br><font size=2 face="Courier New">H 2.07021
2.92163 -4.49059</font>
<br><font size=2 face="Courier New">C 3.18371
1.75452 -3.06497</font>
<br><font size=2 face="Courier New">H 3.26175
0.89373 -3.71145</font>
<br><font size=2 face="Courier New">C 3.75517
1.70868 -1.78670</font>
<br><font size=2 face="Courier New">H 4.26089
0.81036 -1.46068</font>
<br><font size=2 face="Courier New">C 4.25864
2.79507 0.33241</font>
<br><font size=2 face="Courier New">H 4.77451
1.90779 0.66857</font>
<br><font size=2 face="Courier New">C 4.17681
3.92201 1.16457</font>
<br><font size=2 face="Courier New">H 4.62581
3.90471 2.14778</font>
<br><font size=2 face="Courier New">C 3.51111
5.07330 0.72653</font>
<br><font size=2 face="Courier New">H 3.43502
5.93401 1.37324</font>
<br><font size=2 face="Courier New">C 2.93756
5.11817 -0.55143</font>
<br><font size=2 face="Courier New">H 2.43546
6.01788 -0.88099</font>
<br><font size=2 face="Courier New">C 3.01111
4.00188 -1.39417</font>
<br><font size=2 face="Courier New">C 3.67911
2.82458 -0.94414</font>
<br>
<br><font size=2 face="Courier New">K_POINTS</font>
<br><font size=2 face="Courier New"> 32</font>
<br><font size=2 face="Courier New"> .0
.0 .0 .03125</font>
<br><font size=2 face="Courier New"> .0
.0 .50 .03125</font>
<br><font size=2 face="Courier New"> .0
.25 .0 .03125</font>
<br><font size=2 face="Courier New"> .0
.25 .50 .03125</font>
<br><font size=2 face="Courier New"> .0
.50 .0 .03125</font>
<br><font size=2 face="Courier New"> .0
.50 .50 .03125</font>
<br><font size=2 face="Courier New"> .0
.75 .0 .03125</font>
<br><font size=2 face="Courier New"> .0
.75 .50 .03125</font>
<br><font size=2 face="Courier New"> .25
.0 .0 .03125</font>
<br><font size=2 face="Courier New"> .25
.0 .50 .03125</font>
<br><font size=2 face="Courier New"> .25
.25 .0 .03125</font>
<br><font size=2 face="Courier New"> .25
.25 .50 .03125</font>
<br><font size=2 face="Courier New"> .25
.50 .0 .03125</font>
<br><font size=2 face="Courier New"> .25
.50 .50 .03125</font>
<br><font size=2 face="Courier New"> .25
.75 .0 .03125</font>
<br><font size=2 face="Courier New"> .25
.75 .50 .03125</font>
<br><font size=2 face="Courier New"> .50
.0 .0 .03125</font>
<br><font size=2 face="Courier New"> .50
.0 .50 .03125</font>
<br><font size=2 face="Courier New"> .50
.25 .0 .03125</font>
<br><font size=2 face="Courier New"> .50
.25 .50 .03125</font>
<br><font size=2 face="Courier New"> .50
.50 .0 .03125</font>
<br><font size=2 face="Courier New"> .50
.50 .50 .03125</font>
<br><font size=2 face="Courier New"> .50
.75 .0 .03125</font>
<br><font size=2 face="Courier New"> .50
.75 .50 .03125</font>
<br><font size=2 face="Courier New"> .75
.0 .0 .03125</font>
<br><font size=2 face="Courier New"> .75
.0 .50 .03125</font>
<br><font size=2 face="Courier New"> .75
.25 .0 .03125</font>
<br><font size=2 face="Courier New"> .75
.25 .50 .03125</font>
<br><font size=2 face="Courier New"> .75
.50 .0 .03125</font>
<br><font size=2 face="Courier New"> .75
.50 .50 .03125</font>
<br><font size=2 face="Courier New"> .75
.75 .0 .03125</font>
<br><font size=2 face="Courier New"> .75
.75 .50 .03125</font>
<br><font size=2 face="Courier New">-----------------------------------------nscf.in----------------------</font>
<br>
<br><font size=2 face="Courier New">The "scf" run was performed
using an automatic MP grid with</font>
<br><font size=2 face="Courier New">parameters 8 8 8 1 1 1.</font>
<br>
<br><font size=2 face="sans-serif">Any solutions?</font>
<br>
<br><font size=2 face="sans-serif">Thanks.</font>
<br><font size=2 face="sans-serif">Ravi</font>
<br>