<html>
<head>
<meta http-equiv="content-type" content="text/html; charset=utf-8">
</head>
<body bgcolor="#FFFFFF" text="#000000">
Dear QE users,<br>
<br>
I found some asterisks in the output of the EXX scf calculation. Is
this a problem?<br>
<small><small><br>
End of self-consistent calculation<br>
<br>
k = 0.1250 0.1250 0.1250 ( 835 PWs) bands (ev):<br>
<br>
***************************************************************-997.9124<br>
-997.9064 -56.1824 -54.8866 -30.7739 -30.7739 -30.6988
-6.6122 -4.5868<br>
-4.5868 -4.3601 -3.3399 -3.3399 -2.9208 9.4223
9.4224 9.8135<br>
10.4095<br>
<br>
k = 0.1250 0.1250 0.3750 ( 846 PWs) bands (ev):<br>
<br>
******************-977.3748-975.0306-930.5885-918.4427-886.8817-865.9690<br>
-799.5980 -56.1816 -54.0570 -30.9205 -30.8097 -30.7602
-6.8481 -5.4203<br>
-4.3657 -4.2079 -3.7042 -3.4980 -2.3643 1.3967
7.9681 8.0919<br>
9.4935<br>
<br>
k = 0.1250 0.3750 0.3750 ( 846 PWs) bands (ev):<br>
<br>
******************-992.8277-976.2631-944.1689-931.0699-916.4460-841.0418<br>
-822.0322 -56.1817 -54.0565 -30.9378 -30.8939 -30.7903
-16.6606 -5.8379<br>
-5.0508 -4.8356 -4.4762 -3.8834 -1.9840 -1.5341
5.4616 7.0318<br>
7.7129<br>
<br>
k = 0.3750 0.3750 0.3750 ( 850 PWs) bands (ev):<br>
<br>
*********-994.8860-994.8799-972.5245-961.6722-957.9788-957.9671-919.9192<br>
-919.9135 -56.1807 -53.7768 -30.9508 -30.9508 -30.8499
-16.5073 -16.5061<br>
-5.1084 -4.5639 -4.5061 -4.5060 -2.4662 -2.3105
-2.3104 6.8985<br>
7.3988<br>
<br>
highest occupied, lowest unoccupied level (ev):
-3.3399 -2.9208<br>
<br>
convergence has been achieved in 9 iterations</small></small><br>
<br>
the input is;<br>
<small><small> &control<br>
calculation = 'scf'<br>
prefix = 'STO'<br>
restart_mode = 'from_scratch'<br>
pseudo_dir = '/'<br>
outdir = '/'<br>
/<br>
&system<br>
ibrav = 1<br>
celldm(1) = 7.379<br>
nat = 5<br>
ntyp = 3<br>
nbnd = 25<br>
ecutwfc = 25<br>
occupations = 'fixed'<br>
input_dft = 'gaupbe'<br>
nqx1 = 1<br>
nqx2 = 1<br>
nqx3 = 1<br>
x_gamma_extrapolation = .false.<br>
exxdiv_treatment = 'none'<br>
/<br>
&electrons<br>
conv_thr = 1e-6<br>
mixing_beta = 0.5<br>
/<br>
ATOMIC_SPECIES<br>
Sr 87.62 Sr.pbe-spn-kjpaw_psl.1.0.0.UPF<br>
Ti 47.867 Ti.pbe-spn-kjpaw_psl.1.0.0.UPF<br>
O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF<br>
ATOMIC_POSITIONS (alat)<br>
Sr 0 0 0<br>
Ti 0.5 0.5 0.5<br>
O 0.5 0.5 0<br>
O 0.5 0 0.5<br>
O 0 0.5 0.5<br>
K_POINTS (automatic)<br>
4 4 4 1 1 1</small></small><br>
<font face="sans-serif"><br>
Thanks in advance.<br>
<br>
Best regards<br>
<br>
S. Zhao</font><br>
<br>
-- <br>
PhD student<br>
Graduate School of Life Science and Systems Engineering
<br>
Kyushu Institute of Technology, Japan
</body>
</html>