I am trying to use ypp (new version of Yambo v4.0.0 and v4.0.1) to interpolate the band-structure of some materials and I run into always the same error :
'At line 618 of file mod_com.f90
Fortran runtime error: End of record.'
Therefore, I am redoing the Si band-structure calculation with the new version of yambo to compare with version 3.4.1 (which I had previously obtained a Si band-structure without problems). Since Yambo was upgraded to the new version, one needs to disable the time reversal symmetry in the k-point generation in PWscf QE beforehand, or else when trying to interpolate the band-structure interpolation, ypp complains that time-inversion symmetry needs to be broken and should be define in the input
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fixsyms # [R] Reduce Symmetries
RmAllSymm # Remove all symmetries
RmTimeRev # Remove Time Reversal
In order to avoid this, and for the Si system, I therefore define in the input QE the following (among other variables):
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nosym = .false.,
noinv=.true.
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em1d # [R Xd] Dynamical Inverse Dielectric Matrix
gw0 # [R GW] GoWo Quasiparticle energy levels
ppa # [R Xp] Plasmon Pole Approximation
HF_and_locXC # [R XX] Hartree-Fock Self-energy and Vxc
X_all_q_ROLEs= "q k c v" # [PARALLEL] CPUs roles (q,k,c,v)
X_all_q_CPU= "8 8 9 1" # Parallelism over q points only
SE_ROLEs= "q qp b"
SE_CPU= "8 8 9" # Parallilism over q points only
EXXRLvcs= 15 Ry # [XX] Exchange RL components
Chimod= "hartree" # [X] IP/Hartree/ALDA/LRC/BSfxc
% BndsRnXp
1 | 200 | # [Xp] Polarization function bands
%
NGsBlkXp= 7 RL # [Xp] Response block size
% LongDrXp
1.000000 | 0.000000 | 0.000000 | # [Xp] [cc] Electric Field
%
PPAPntXp= 27.21138 eV # [Xp] PPA imaginary energy
% GbndRnge
1 | 50 | # [GW] G[W] bands range
%
GDamping= 0.100000 eV # [GW] G[W] damping
dScStep= 0.100000 eV # [GW] Energy step to evalute Z factors
GTermKind= "BRS" # [GW] GW terminator ("none","BG" Bruneval-Gonze,"BRS" Berger-Reining-Sottile)
DysSolver= "n" # [GW] Dyson Equation solver (`n`,`s`,`g`)
%QPkrange # [GW] QP generalized Kpoint/Band indices
1| 73| 1|40|
%
When using ypp, to interpolate the band structure (ypp -s b -V qp to include GfnQPdb= "E < SAVE/ndb.QP"), with the following input file:
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bnds # [R] Bands
electrons # [R] Electrons (and holes)
cooIn= "rlu" # Points coordinates (in) cc/rlu/iku/alat
BANDS_steps=30 # Number of divisions
% INTERPGrid
-1 |-1 |-1 | # Interpolation BZ Grid
%
ShellFac= 20.00000 # The bigger it is a higher number of shells is used
GfnQPdb= "E < SAVE/ndb.QP" # [EXTQP G] Database
GfnQPdb= "none" # [EXTQP G] Database
GfnQP_N= 1 # [EXTQP G] Interpolation neighbours
% GfnQP_E
0.000000 | 1.000000 | 1.000000 | # [EXTQP G] E parameters (c/v) eV|adim|adim
%
GfnQP_Z= ( 1.000000 , 0.000000 ) # [EXTQP G] Z factor (c/v)
GfnQP_Wv_E= 0.000000 eV # [EXTQP G] W Energy reference (valence)#% GfnQP_Wv
0.00 | 0.00 | 0.00 | # [EXTQP G] W parameters (valence) eV|adim|eV^-1
%GfnQP_Wc_E= 0.000000 eV # [EXTQP G] W Energy reference (conduction)
% GfnQP_Wc
0.00 | 0.00 | 0.00 | # [EXTQP G] W parameters (conduction) eV|adim|eV^-1
%
%QPkrange # generalized Kpoint/Band indices
1| 73| 1|40|
%
%BKpts # K points of the bands circuit
0.50 | 0.25 | 0.75 | # Bands circuit W
0.00 | 0.00 | 0.00 | # Bands circuit G
0.50 | 0.00 | 0.50 | # Bands circuit X
0.50 | 0.25 | 0.75 | # Bands circuit W
0.50 | 0.50 | 0.50 | # Bands circuit L
0.00 | 0.00 | 0.00 | # Bands circuit G
%
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__ __ _______ __ __ _______ _______
| | | || _ || |_| || _ || |
| |_| || |_| || || |_| || _ |
| || || || || | | |
|_ _|| || || _ | | |_| |
| | | _ || ||_|| || |_| || |
|___| |__| |__||_| |_||_______||_______|
<---> P0001: [01] CPU structure, Files & I/O Directories
<---> P0001: CPU-Threads:96(CPU)-1(threads)
<---> P0001: [02] Y(ambo) P(ost)/(re) P(rocessor)
<---> P0001: [03] Core DB
<---> P0001: :: Electrons : 8.000000
<---> P0001: :: Temperature [ev]: 0.000000
<---> P0001: :: Lattice factors [a.u.]: 5.152797 5.152797 5.152797
<---> P0001: :: K points : 73
<---> P0001: :: Bands : 200
<---> P0001: :: Symmetries : 24
<---> P0001: :: RL vectors : 9721
<---> P0001: [04] K-point grid
<01s> P0001: :: Q-points (IBZ): 73
<01s> P0001: :: X K-points (IBZ): 73
<01s> P0001: [05] CORE Variables Setup
<01s> P0001: [05.01] Unit cells
<01s> P0001: [05.02] Symmetries
<01s> P0001: [WARNING]Spatial Inversion not found among the given symmetry list
<01s> P0001: [05.03] RL shells
<01s> P0001: [05.04] K-grid lattice
<02s> P0001: [05.05] Energies [ev] & Occupations
<02s> P0001: [06] Interpolation tool
<02s> P0001: [WARNING]Bands range reduced
<02s> P0001: Number of K-points in the circuit : 6
<02s> P0001: [07] External QP corrections (G)
<02s> P0001: [QP@G] E<SAVE/ndb.QP[ PPA XG:9 Xb:1 200 Scb:1 50]
<02s> P0001: [INTERPOLATION] Number of shells: 970
After the GW calculation, there is a warning in the r_em1d_ppa_HF_and_locXC_gw0 file, which is related to the spatial symmetry problem: ' [WARNING]Spatial Inversion not found among the given symmetry list'. This is the only warning produced in this output file.
May the ypp band interpolation problem be related to the symmetry of the system (although I have tried this as well for a perfect cubic system, not resulting in the Spatial inversion symmetry warning, but producing very bad band structures as well)? Can this be related to allocation problems? May someone kindly recommend some other options to solve this problem?
I appreciate any help regarding this issue
Lora Silva
PhD student
Department of Chemistry
University of Bath
