Dear Daniele,
Thanks for your reply.
I have tried to use Haydock solver, however, it reports
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[03.04] BSE solver(s) @q1
=========================
[WARNING]K with QP widths not supported in the Haydock solver
Is there and special requirement in the configuration process for yambo-5.0? Sometimes, the same case works well with yambo-4.5 but cannot get the correct results in yambo-5.0. For example, in 2D-hBN cases, in the GW process, yambo 4.5 gives the correct Eigen energy
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#
#
# GPL Version 4.5.3 Revision 9122. (Based on r.17117 h.03e635bbc)
#
# MPI+SLK+OpenMP Build
# http://www.yambo-code.org
#
# GW [Newton Solver]
#
# == PPA-GN GW ==
#
# PPA imaginary pt [ev]: 27.21138
# RIM G`s : 111
# RIM random pts : 1000000
# GW SC iterations :0
# dS/dw steps : 2
# dS/dw step [ev]: 0.10000
# X G`s [used]: 111
# X G`s [disk]: 111
# X bands : 1 20
# X poles [o/o]: 100.0000
# X e/h E range [ev]:-1.000000 -1.000000
# X xc-Kernel : none
# X BZ energy Double Grid: no
# X BZ Double Grid points:0
# Sc/G bands : 1 20
# Sc/G damping [ev]: 0.10000
# Sc bands terminator : no
# Sx RL components : 4971
#
# QP @ K 1 - 70 : b 1 - 20
#
# K-point Band Eo E-Eo Sc|Eo
#
1.00000 1.00000 -17.66856 -1.39721 8.58841
1.000000 2.000000 -5.272483 -1.490242 3.677860
1.000000 3.000000 -1.339043 -0.622278 3.701504
1.000000 4.000000 -1.339034 -0.622376 3.701499
1.000000 5.000000 4.724442 0.864567 -1.377525
1.000000 6.000000 5.651101 0.512426 -0.812870
1.000000 7.000000 6.069533 -0.196305 -0.524733
1.000000 8.000000 7.327153 0.281225 -0.666494
1.000000 9.000000 7.845431 0.172939 -0.823885
...
However, in yambo-5.0, it gives 'NaN' in the output file
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#
# Version 5.0.3 Revision 19584 Hash 1cce2ba63
# Branch is
# MPI+OpenMP+SLK+HDF5_IO Build
# http://www.yambo-code.org
#
#
# GW solver : Newton
# GW approximation : PPA
# PPA imaginary Energy : 27.2113800 [ev]
# RIM G`s : 111
# RIM random pts : 1000000
# GW SC iterations : 0
# dS/dw steps : 2
# dS/dw step : 0.100000001 [ev]
# X G`s : 111 [used]
# X G`s : 111 [disk]
# X bands : 1 20
# X poles : 100.000000 [o/o]
# X e/h E range : -1.00000000 -1.00000000 [ev]
# X xc-Kernel : none
# X BZ energy Double Grid : no
# Sc/G bands : 1 20
# Sc/G damping : 0.100000001 [ev]
# Sc bands terminator : no
# Sx RL components : 4971
#
# QP @ state[ 1 ] K range : 1 70
# QP @ state[ 1 ] b range : 1 20
# GF energies kind : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
# GF WF`s kind : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
# Xs energies kind : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
# Xs WF`s kind : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
#
# Vxc =Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
# Vnlxc=Hartree-Fock
#
# K-point Band Eo [eV] E-Eo [eV] Sc|Eo [eV]
#
1 1 -17.66856 NaN NaN
1 2 -5.272483 NaN NaN
1 3 -1.339043 NaN NaN
1 4 -1.339034 NaN NaN
1 5 4.724442 NaN NaN
1 6 5.651101 NaN NaN
1 7 6.069533 NaN NaN
1 8 7.327153 NaN NaN
1 9 7.845431 NaN NaN
1 10 9.999383 NaN NaN
1 11 10.64105 NaN NaN
1 12 11.70873 NaN NaN
1 13 11.70874 NaN NaN
1 14 12.78220 NaN NaN
1 15 13.55611 NaN NaN
1 16 15.08026 NaN NaN
1 17 16.13510 NaN NaN
I don't know what's the difference between v4.5 and v5.0 rely on HPC environment? Could it be a reason why yambo_ph in v5.0 doesn't work well?
Best,
Jason