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Probably you are trying to use at the same time PPs that have been
built for different XC functionals.<br>
<br>
This is a FAQ, so please take some time to search in the forum archives
and in the user guide. For instance you can have a look here:<br>
<br>
<a class="moz-txt-link-freetext" href="http://www.quantum-espresso.org/user_guide/node42.html">http://www.quantum-espresso.org/user_guide/node42.html</a><br>
<br>
GS<br>
<br>
On 05/07/2010 05:28 AM, Olga Sedelnikova wrote:
<blockquote
cite="mid:p2zff62e3f1005062028zac0d418ds73c09ba442284894@mail.gmail.com"
type="cite">Dear All,<br>
<br>
I am trying to optimize NH3 molecul. <br>
The error was:<br>
from readpp : error # 2<br>
inconsistene DFT read<br>
<br>
My input file was:<br>
&control<br>
calculation='relax',<br>
restart_mode='from_scratch',<br>
prefix='nh3',<br>
disk_io='low',<br>
wf_collect=.TRUE.,<br>
pseudo_dir='',<br>
outdir=''<br>
/<br>
&system<br>
ibrav = 0,<br>
celldm(1)= 1.0<br>
nat = 4,<br>
ntyp = 2,<br>
ecutwfc = 16.0,<br>
nbnd = 128,<br>
ecutrho=200.0,<br>
occupations='smearing',<br>
degauss=0.02<br>
/<br>
&electrons<br>
mixing_mode='local-TF'<br>
mixing_beta = 0.7,<br>
conv_thr = 1.0d-6<br>
/<br>
&ions<br>
ion_dynamics='bfgs'<br>
ion_positions='default'<br>
/<br>
ATOMIC_SPECIES<br>
H 1.0d0 H.vbc.UPF<br>
N 16.0d0 N.BLYP.UPF <br>
CELL_PARAMETERS {cubic}<br>
30.00000 0.000000 0.000000 <br>
0.000000 30.000000 0.000000 <br>
0.000000 0.000000 30.000000<br>
ATOMIC_POSITIONS {angstrom}<br>
N -1.111 0.001 -1.058 <br>
H -0.900 -0.555 -1.882 <br>
H -1.939 -0.397 -0.623 <br>
H -1.349 0.938 -1.372 <br>
K_POINTS {automatic}<br>
1 1 1 0 0 0 <br>
<br>
The error was:<br>
from readpp : error # 2<br>
inconsistene DFT read<br>
<br>
I did not see this error before.<br>
I great appreciate all your instructions.<br>
<pre wrap="">
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</pre>
</blockquote>
<br>
<br>
<pre class="moz-signature" cols="72">--
Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
</pre>
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