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