Dear all.
I am doing a hybrid calculation of bands in the description HSE. My system
is a layer of carbon of 12 atoms at the unit cell. Part of the input is:
!***********************************************
&system
ibrav = 8
celldm(1) = 9.354145
celldm(2) = 1.412121
celldm(3) = 2.020202
nat = 12
ntyp= 1
nbnd = 28
occupations = 'smearing'
smearing = 'gauss'
degauss = 0.01d0
ecutwfc = 80.d0,
ecutrho = 320.d0,
input_dft='HSE'
nqx1=2, nqx2=2, nqx3=1
/
&electrons
mixing_mode = 'plain'
mixing_beta = 0.5
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
C 12.0107 C_ONCV_PBE_sr.upf
ATOMIC_POSITIONS {angstrom}
C -2.4782021033 0.0532472376 0.0000000000
C -0.0032466468 -0.0074780911 0.0000000000
C -1.2248455699 0.7566921174 0.0000000000
C 1.2184243008 0.7566745164 0.0000000000
C -0.7508000863 2.0875939495 0.0000000000
C 0.7444458380 2.0876025878 0.0000000000
C -0.7508209917 3.5285256632 0.0000000000
C 0.7444436433 3.5285398124 0.0000000000
C -1.2248187534 4.8594363132 0.0000000000
C 1.2184363447 4.8594795502 0.0000000000
C -0.0032200034 5.6235974470 0.0000000000
C -2.4781959721 5.5628888962 0.0000000000
K_POINTS (automatic)
9 6 1 0 0 0
ADDITIONAL_K_POINTS tpiba_b
6
0.0 0.0 0.0 20
0.5 0.0 0.0 10
0.5 0.3540 0.0 20
0.0 0.0 0.0 10
0.0 0.3540 0.0 20
0.5 0.3540 0.0 0
!***********************************************
And when I tried to run, it did not finish the calculation. I was reading
about that in the QE-Forum and some advice suggested that my problem would
be about memory, So I divided my calculation. Now I am doing the same
calculation but I exchange the "ADDITIONAL_K_POINTS" section by:
ADDITIONAL_K_POINTS crystal_b
1
0.4400000000 0.4400000000 0.0000000000 0
So I calculated the bands point by point and then matched the results. This
worked for different kpoints, except for the k-points which are between the
corner of Brillouin Zone and Gamman (along the diagonal path, for example
0.4400000000 0.4400000000 0.0000000000). In these points I received
the following message:
total energy = -136.45081412 Ry
estimated scf accuracy < 6.8E-09 Ry
smearing contrib. (-TS) = -0.00080694 Ry
internal energy E=F+TS = -136.45000718 Ry
convergence has been achieved in 10 iterations
Using ACE for calculation of exact exchange
EXX grid: 225657 G-vectors FFT dimensions: ( 54, 75, 108)
ACE projected onto 28 (nbndproj) and applied to 28 (nbnd) bands
ZPOTRF exited with INFO= 1
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ZPOTRF (1):
Cholesky failed in invchol.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
I do not know what the problem is. Maybe some of us can give some advice.
The pseudo potential is PBE Norm Conserving.
Thank you for your attention.
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