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<font face="serif">Hi,<br>
I'm new to pwscf, my program stops this way:<br>
<br>
> WARNING: integrated charge= 299.29664324, expected=
300.00000000<br>
><br>
> %%%%%%%%%%%%%%%%%%%%%%<br>
> from electrons : error # 1<br>
> charge is wrong<br>
> %%%%%%%%%%%%%%%%%%%%%%<br>
<br>
Can someone help me? I' didn't find the answer in the forum...<br>
Thank you<br>
Marcello<br>
<br>
In the following my input file:<br>
<br>
&control<br>
calculation = 'scf'<br>
restart_mode='from_scratch',<br>
verbosity='default',<br>
prefix='c2.4x4',<br>
nstep=1,<br>
pseudo_dir = '../../../PSEUDO/',<br>
outdir='./'<br>
etot_conv_thr=1.0e-7,<br>
forc_conv_thr=1.0e-5,<br>
/<br>
&system<br>
ibrav=0,<br>
celldm(1)=10.65,<br>
nat=86,<br>
ntyp=3,<br>
ecutwfc =18.0,<br>
/<br>
&electrons<br>
electron_maxstep = 300,<br>
diagonalization='david'<br>
mixing_mode = 'plain'<br>
mixing_beta = 0.55<br>
conv_thr = 1.0d-8,<br>
startingpot='atomic',<br>
/<br>
ATOMIC_SPECIES<br>
As 74.922 As.TM.UPF<br>
Ga 69.72 Ga_hamlu.fhi.UPF<br>
hn 1.008 hn.UPF<br>
CELL_PARAMETERS<br>
2. 0. 0.<br>
0. 2. 0.<br>
0. 0. 4.5<br>
ATOMIC_POSITIONS<br>
Ga 0.250000000 0.250000000 -0.250000000 0 0 0<br>
Ga 1.250000000 0.250000000 -0.250000000 0 0 0<br>
Ga .....<br>
......<br>
K_POINTS automatic<br>
4 4 1 1 1 0<br>
EOF<br>
</font>
<div class="moz-signature">-- <br>
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<hr size="2" width="100%"><b>Dr. ROSINI MARCELLO</b><br>
<a href="mailto:rosini.marcello@unimo.it">rosini.marcello@unimo.it</a><br>
--------------------------------------------------- <br>
<a href="http://www.fisica.unimo.it">dipartimento di fisica</a><br>
Università degli studi di Modena e Reggio Emilia<br>
<br>
via campi 213/a, 41100 Modena, Italy<br>
tel +39 059 2055292 - fax +39 059 2055616<br>
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<br>
<br>
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