Dear all,<br>
I have a Ni pp file used in calcualtions of water adsorption on Ni
surfaces. However, my calculations always stop with the following
message:<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
<div id="mb_0">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
from readpp : error # 2<br>
inconsistent DFT read<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
<br>
<br>
When I put a print before all line: read(iunps, *, err=100 ) as suggested by Paolo Giannozzi, it stops with the message below:<br>
<pre><br> Program PWSCF v.3.2.3 starts ...<br> Today is 19Dec2007 at 21:15:25 <br><br> Parallel version (MPI)<br><br> Number of processors in use: 2<br> K-points division: npool = 2
<br><br><br> Ultrasoft (Vanderbilt) Pseudopotentials<br><br> Current dimensions of program pwscf are:<br><br> ntypx = 10 npk = 40000 lmax = 3<br> nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8<br><br> ============================================================
<br><br> | pseudopotential report for atomic species: 1 |<br> | pseudo potential version 7 3 4 |<br> ------------------------------------------------------------<br> | Ni (US s-loc)
<br>28.000PZ exchange-corr |<br> | z = 10. zv( 1) = 5. exfact = 0.00000 |<br> | ifpcor = 1 atomic energy = -95.38553 Ry |<br> | index orbital occupation energy |
<br><br> | 1 320 8.00 -0.65 |<br> | 2 400 2.00 -0.41 |<br> | 3 410 0.00 -0.09 |<br> | rinner =
<br>1.2000 1.2000 1.2000 1.2000 1.2000 |<br> | new generation scheme: |<br> | nbeta = 3 kkbeta = 677 rcloc = 2.0160 |<br> | ibeta l epsilon rcut |
<br><br> | 1 1 -0.09 2.23 |<br> | 2 2 -0.65 2.00 |<br> | 3 2 -0.09 2.00 |<br> ============================================================
<br><br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from readpp : error # 2<br> inconsistent DFT read<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
<br><br><br> stopping ...<br><br><br><br></pre>
<span style="font-family: monospace;">The pp file is shown as following<br>
<br>
<br>
</span> 7 3 4 12 3 2004<br>
Ni (US s-loc) 28.000000000 10.000000000 5.000000000<br>
3 939 -9.53855345677E+01<br>
320 8.000000000 -0.652240294<br>
400 2.000000000 -0.414755227<br>
410 0.000000000 -0.090035867<br>
3 1 1.200000000<br>
3 0 -0.41475 3 8 10.00000<br>
1.20000000000E+00 1.20000000000E+00 1.20000000000E+00 1.20000000000E+00<br>
1.20000000000E+00<br>
2<br>
2.03000000000E+00 2.22802202189E+00 2.00000000000E+00<br>
3 677<br>
1<br>
-9.00366252122E-02 0.00000000000E+00 -7.19962583407E-13 -2.92845340520E-12<br>
-6.70053286789E-12 -1.21142191010E-11 -1.92505951636E-11 -2.81939199977E-11<br>
-3.90317432609E-11 -5.18550241718E-11 -6.67582545070E-11 -8.38395858919E-11<br>
-1.03200961533E-10 -1.24948252542E-10 -1.49191399020E-10 -1.76044556043E-10<br>
-2.05626244746E-10 -2.38059508658E-10 -2.73472075477E-10 -3.11996524474E-10<br>
-3.53770459710E-10 -3.98936689284E-10 -4.47643410790E-10 -5.00044403227E-10<br>
-5.56299225561E-10 -6.16573422177E-10 -6.81038735456E-10 -7.49873325718E-10<br>
-8.23261998791E-10 -9.01396441454E-10 -9.84475465037E-10 -1.07270525746E-09<br>
-1.16629964395E-09 -1.26548035688E-09 -1.37047731477E-09 -1.48152891111E-09<br>
-1.59888231303E-09 -1.72279377036E-09 -1.85352893531E-09 -1.99136319326E-09<br>
-2.13658200485E-09 -2.28948126000E-09 -2.45036764401E-09 -2.61955901643E-09<br>
-2.79738480282E-09 -2.98418640016E-09 -3.18031759613E-09 -3.38614500285E-09<br>
-3.60204850558E-09 -3.82842172686E-09 -4.06567250656E-09 -4.31422339853E-09<br>
-4.57451218430E-09 -4.84699240439E-09 -5.13213390798E-09 -5.43042342138E-09<br>
-5.74236513612E-09 -6.06848131716E-09 -6.40931293203E-09 -6.76542030159E-09<br>
-7.13738377308E-09 -7.52580441632E-09 -7.93130474377E-09 -8.35452945530E-09<br>
-8.79614620850E-09 -9.25684641545E-09 -9.73734606672E-09 -1.02383865837E-08</div>
<br clear="all"><br>-- <br>Yours sincerely,<br><br>Clark Lee<br><br>State Key Lab of Corrosion and Protection (SKLCP)<br>Institute of Metal Research (IMR)<br>Chinese Academy of Sciences (CAS), China<br>Phone: 024-23925323
<br>Email: <a href="mailto:jibiaoli@imr.ac.cn">jibiaoli@imr.ac.cn</a> or <a href="mailto:jibiaoli@gmail.com">jibiaoli@gmail.com</a>