Dear all
when I running pw.x on cluster there is a error:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
from electrons : error # 1
charge is wrong: smearing is needed
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
but no error appeared when running on PC. NO ERROR occur during
compiling on cluster but warning:
: warning #5117: Bad # preprocessor line.
Here is my input file:
&control
calculation = 'scf'
restart_mode = 'from_scratch'
prefix = 'benzene'
tstress = .false.
tprnfor = .true.
pseudo_dir = './pseudo/'
outdir = './tmp/'
/
&system
ibrav = 8
celldm(1) = 24.4265999286
celldm(2) = 0.948940120687
celldm(3) = 0.618907628037
nat = 12
ntyp = 2
ecutwfc = 35
ecutrho = 350
spline_ps = .true.
/
&electrons
diagonalization = 'david'
conv_thr = 1e-8
/
ATOMIC_SPECIES
C 12.000 C.pbe-rrkjus-gipaw-dc.UPF
H 2.000 H.pbe-rrkjus-gipaw-dc.UPF
K_POINTS automatic
1 1 1 0 0 0
ATOMIC_POSITIONS angstrom
C 0.000000 1.391862 0.000000
C 1.205388 0.695931 0.000000
C 1.205388 -0.695931 0.000000
C 0.000000 -1.391862 0.000000
C -1.205388 -0.695931 0.000000
C -1.205388 0.695931 0.000000
H 0.000000 2.475623 0.000000
H 2.143952 1.237811 0.000000
H 2.143952 -1.237811 0.000000
H 0.000000 -2.475623 0.000000
H -2.143952 -1.237811 0.000000
H -2.143952 1.237811 0.000000
Thank you.
================================================
???
Pengju Ren
renpj at dicp.ac.cn
State Key Laboratory of Catalysis,
Dalian Institute of Chemical Physics,
Chinese Academy of Sciences
457 zhongshan Road, Dalian, 116023, P.R. China
