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Dear QE community,
<p>Sorry to borther you, but I can't figure out what is going on
here.</p>
<p>I checked the model in xcrysden, it seems fine.</p>
<p><img src="cid:part1.7B003D2B.C0FDE238@ap.eng.osaka-u.ac.jp"
alt="" width="576" height="397"></p>
<p>However, when I run it , it converged in 21 iterations, but
returns the error:</p>
<p> Error in routine write_rhog (2):<br>
error writing file ./outdirsih/si.save/charge-density.dat</p>
<p>And the Fermi energy is -1.5366 ev, but I calculated the
Si(111)-7x7 model. <br>
</p>
<p>So I don't know what's wrong. <br>
</p>
<p>Thank you very much, the program as below.</p>
<p><br>
</p>
<p>&control<br>
calculation = 'scf'<br>
restart_mode='from_scratch'<br>
prefix = 'si'<br>
outdir = './outdirsih'<br>
pseudo_dir = './'<br>
/<br>
&system<br>
ibrav=0, <br>
nat=249, <br>
ntyp=2,<br>
ecutwfc=70,<br>
occupations='smearing',<br>
smearing='gaussian',<br>
degauss=0.005,<br>
/<br>
&electrons<br>
mixing_beta = 0.3,<br>
conv_thr = 1.0d-4,<br>
mixing_mode = 'plain',<br>
electron_maxstep = 100,<br>
diagonalization = 'david',<br>
<br>
/<br>
ATOMIC_SPECIES<br>
Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF<br>
H 1.00794 H.pbe-rrkjus_psl.1.0.0.UPF<br>
<br>
CELL_PARAMETERS angstrom<br>
23.8 13.8 0<br>
23.8 -13.8 0<br>
0 0 25<br>
<br>
ATOMIC_POSITIONS (angstrom)<br>
Si 0 0 5.995283<br>
Si 22.60101396 -11.74380448 5.196164<br>
H 22.60101396 -11.74380448 3.997595<br>
Si 3.390223586 1.9573465 5.995283<br>
Si 29.38240991 -7.817054808 9.1871<br>
Si 25.99123668 -9.786458483 5.196164<br>
.</p>
<p>.</p>
<p>.</p>
<p>H 22.60101356 11.74380421 3.997595<br>
Si 40.76004269 0.076177146 10.141784<br>
Si 33.92003049 -3.932368198 10.083198<br>
Si 27.18230084 -7.870078119 10.114044<br>
Si 33.95989742 3.965248244 10.088524<br>
<br>
<br>
K_POINTS (automatic)<br>
1 1 1 0 0 0<br>
</p>
<p><br>
</p>
<p>The output as follow:<br>
</p>
<p><br>
the Fermi energy is -1.5366 ev<br>
<br>
! total energy = -2327.71873288 Ry<br>
Harris-Foulkes estimate = -2327.71880252 Ry<br>
estimated scf accuracy < 0.00008108 Ry<br>
<br>
The total energy is the sum of the following terms:<br>
<br>
one-electron contribution = -16132.54435952 Ry<br>
hartree contribution = 8203.78916850 Ry<br>
xc contribution = -1261.97483151 Ry<br>
ewald contribution = 6863.02369699 Ry<br>
smearing contrib. (-TS) = -0.01240733 Ry<br>
<br>
convergence has been achieved in 21 iterations<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine write_rhog (2):<br>
error writing file ./outdirsih/si.save/charge-density.dat<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...</p>
<p><br>
</p>
<p><br>
</p>
<p>--------</p>
<p>Thank you very much.</p>
<p><br>
</p>
<p>Best wishes,<br>
</p>
<p>David Wei</p>
<p>Osaka University, Osaka, Japan<br>
</p>
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