In my try of GW calculation I cannot generate input file via command $ yambo -x -p p -g n.
I have also reduced to ecutwfc to 25 or set the nspin=1, while the same error occurs.
Below was some information concerning the input and output during my test.
There are some warning information shown during the initialization via $ yambo
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<---> [WARNING]Merged spin levels are metallic
<---> [WARNING][X] System is an half-metal
<---> [WARNING]Merged spin levels are metallic
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<---> X [eval] | | [000%] --(E) --(X)
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
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<---> Null transition detected [qindx_X]. Gamma point only.
My structure is (MA)2CuCl4, where MA is CH3NH3, and the pseduopoential files are downloaded from http://pseudopotentials.quantum-espress ... -hutter-pp
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Cl 35.45270 Cl.pz-hgh.UPF
N 14.00674 N.pz-hgh.UPF
H 1.00794 H.pz-hgh.UPF
C 12.01070 C.pz-hgh.UPF
Cu 63.54600 Cu.pz-d-hgh.UPF
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&CONTROL
calculation = "scf"
prefix = 'RCU'
max_seconds = 8.64000e+04
pseudo_dir = "../pseudopot_qe"
wf_collect = .true.
/
&SYSTEM
a = 1.00051e+01
b = 7.35320e+00
c = 7.30950e+00
cosac = -3.62227e-01
degauss = 1.00000e-02
ecutrho = 3.00000e+02
ecutwfc = 7.50000e+01
ibrav = -12
nat = 42
nspin = 2
ntyp = 5
occupations = "smearing"
smearing = "gaussian"
starting_magnetization(1) = 0.00000e+00
starting_magnetization(2) = 0.00000e+00
starting_magnetization(3) = 0.00000e+00
starting_magnetization(4) = 0.00000e+00
starting_magnetization(5) = 2.00000e-01
force_symmorphic=.true.
/
&ELECTRONS
conv_thr = 1.00000e-06
diago_david_ndim = 4
diagonalization = "david"
electron_maxstep = 200
mixing_beta = 4.00000e-01
mixing_mode = "plain"
mixing_ndim = 8
startingpot = "atomic"
startingwfc = "atomic+random"
/
K_POINTS {automatic}
1 2 2 0 0 0
ATOMIC_SPECIES
Cl 35.45270 Cl.pz-hgh.UPF
N 14.00674 N.pz-hgh.UPF
H 1.00794 H.pz-hgh.UPF
C 12.01070 C.pz-hgh.UPF
Cu 63.54600 Cu.pz-d-hgh.UPF
ATOMIC_POSITIONS {angstrom}
...
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<---> DBs path set to : .
<---> detected QE data format : qexsd
<---> == PWscf v.6.x generated data (QEXSD fmt) ==
<---> Header/K-points/Energies... done
<02s> Cell data...
<02s> [WARNING]Two or more crystal structures fit the given cell done
<02s> Atomic data... done
<02s> Symmetries...[SI yes]...[I yes]...[-I yes]...[TR no]
<03s> XC functional...Slater exchange(X)+Perdew & Zunger(C)
<03s> EXX fraction...: 0.000000
<03s> EXX screening...: 0.000000
<03s> K-points mesh... done
<03s> RL vectors... done
<04s> IGK arrays... done
<04s> Energies... done
<05s> Electrons : 138.0000
<05s> Temperature : 0.950044E-3 [eV]
<05s> Lattice factors : 18.90690 13.89553 12.87491 [a.u.]
<05s> K-points : 56
<05s> Bands : 200
<05s> Spinor components : 1
<05s> Spin polarizations : 2
<05s> Spin orbit coupling : no
<05s> Symmetries [spatial]: 2
<05s> [T-rev] : no
<05s> Max WF components : 37148
<05s> RL vectors (WF): 41379
<05s> RL vectors (CHARGE): 296757
<05s> XC potential : Slater exchange(X)+Perdew & Zunger(C)
<05s> Atomic species : 5
<05s> Max atoms/species : 24
<05s> == DB1 (Gvecs and more) ...
<05s> ... Database done
<05s> == DB2 (wavefunctions) ...
<16s> [p2y] WF I/O |########################################| [100%] 11s(E) 11s(X) done ==
<27s> == DB3 (PseudoPotential) ... done ==
<55s> == P2Y completed ==
Firstly I run the initialization via the command
$ yambo
It seems that the errors have occurred at this step.
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<---> [01] MPI/OPENMP structure, Files & I/O Directories
<---> [02] CORE Variables Setup
<---> [02.01] Unit cells
<---> [02.02] Symmetries
<---> [02.03] Reciprocal space
<---> Shells finder |########################################| [100%] --(E) --(X)
<---> [02.04] K-grid lattice
<---> Grid dimensions : 6 6 3
<---> [02.05] Energies & Occupations
<---> [WARNING]Merged spin levels are metallic
<---> [WARNING][X] System is an half-metal
<---> [WARNING]Merged spin levels are metallic
<---> [03] Transferred momenta grid and indexing
<---> BZ -> IBZ reduction |########################################| [100%] --(E) --(X)
<---> [03.01] X indexes
<---> X [eval] | | [000%] --(E) --(X)
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> [WARNING] Error search for G=G1-G2 !!
<---> X [eval] |########################################| [100%] --(E) --(X)
<---> X[REDUX] |########################################| [100%] --(E) --(X)
<---> Null transition detected [qindx_X]. Gamma point only.
<---> [04] Timing Overview
<---> [05] Game Over & Game summary
$ yambo -x -p p -g n
Noting was generated by this command, and all output is
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#
# /$$ /$$ /$$$$$$ /$$ /$$ /$$$$$$$ /$$$$$$
# | $$ /$$//$$__ $$| $$$ /$$$| $$__ $$ /$$__ $$
# \ $$ /$$/| $$ \ $$| $$$$ /$$$$| $$ \ $$| $$ \ $$
# \ $$$$/ | $$$$$$$$| $$ $$/$$ $$| $$$$$$$ | $$ | $$
# \ $$/ | $$__ $$| $$ $$$| $$| $$__ $$| $$ | $$
# | $$ | $$ | $$| $$\ $ | $$| $$ \ $$| $$ | $$
# | $$ | $$ | $$| $$ \/ | $$| $$$$$$$/| $$$$$$/
# |__/ |__/ |__/|__/ |__/|_______/ \______/
#
# Version 5.1.0 Revision 21422 Hash (prev commit) fde6e2a07
# Branch is (HEAD
# MPI+HDF5_MPI_IO Build
# http://www.yambo-code.org
#
~
~
~
~
~
I have also tried the generate the input file of other calculation, for example, $ yambo_nl -u n
what I got is
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#
# ____ ____ _ ____ ____ ______ ___
# |_ _||_ _| / \ |_ \ / _||_ _ \ ." `.
# \ \ / / / _ \ | \/ | | |_) | / .-. \
# \ \/ / / ___ \ | |\ /| | | __". | | | |
# _| |_ _/ / \ \_ _| |_\/_| |_ _| |__) |\ `-" /
# |______||____| |____||_____||_____||_______/ `.___."
#
#
#
# Version 5.1.0 Revision 21422 Hash (prev commit) fde6e2a07
# Branch is (HEAD
# MPI+HDF5_MPI_IO Build
# http://www.yambo-code.org
#
% Field1_Freq
0.100000 | 0.100000 | eV # [RT Field1] Frequency
%
Field1_Int= 1000.00 kWLm2 # [RT Field1] Intensity
Field1_Width= 0.000000 fs # [RT Field1] Width
Field1_kind= "SOFTSIN" # [RT Field1] Kind(SIN|RES|ANTIRES|GAUSS|DELTA|QSSIN)
Field1_pol= "linear" # [RT Field1] Pol(linear|circular)
% Field1_Dir
0.000000 | 0.000000 | 0.000000 | # [RT Field1] Versor
%
% Field1_Dir_circ
0.000000 | 1.000000 | 0.000000 | # [RT Field1] Versor_circ
%
Field1_Tstart= 0.010000 fs # [RT Field1] Initial Time
The input file generated from the hBN_2D is
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# #+# #+# #+# #+# #+# #+# #+# #+# #+#
# ### ### ### ### ### ######### ########
#
#
# Version 5.1.0 Revision 21422 Hash (prev commit) fde6e2a07
# Branch is (HEAD
# MPI+HDF5_MPI_IO Build
# http://www.yambo-code.org
#
nloptics # [R] Non-linear spectroscopy
% NLBands
1 | 80 | # [NL] Bands range
%
NLverbosity= "high" # [NL] Verbosity level (low | high)
NLtime=-1.000000 fs # [NL] Simulation Time
NLintegrator= "INVINT" # [NL] Integrator ("EULEREXP/RK2/RK4/RK2EXP/HEUN/INVINT/CRANKNIC")
NLCorrelation= "IPA" # [NL] Correlation ("IPA/HARTREE/TDDFT/LRC/LRW/JGM/SEX")
NLLrcAlpha= 0.000000 # [NL] Long Range Correction
% NLEnRange
0.200000 | 8.000000 | eV # [NL] Energy range
%
NLEnSteps= 1 # [NL] Energy steps
NLDamping= 0.200000 eV # [NL] Damping (or dephasing)
RADLifeTime=-1.000000 fs # [RT] Radiative life-time (if negative Yambo sets it equal to Phase_LifeTime in NL)
#EvalCurrent # [NL] Evaluate the current
#FrPolPerdic # [DIP] Force periodicity of polarization respect to the external field
HARRLvcs= 21817 RL # [HA] Hartree RL components
EXXRLvcs= 21817 RL # [XX] Exchange RL components
% Field1_Freq
0.100000 | 0.100000 | eV # [RT Field1] Frequency
%
Field1_Int= 1000.00 kWLm2 # [RT Field1] Intensity
Field1_Width= 0.000000 fs # [RT Field1] Width
Field1_kind= "SOFTSIN" # [RT Field1] Kind(SIN|RES|ANTIRES|GAUSS|DELTA|QSSIN)
Field1_pol= "linear" # [RT Field1] Pol(linear|circular)
% Field1_Dir
0.000000 | 0.000000 | 0.000000 | # [RT Field1] Versor
%
% Field1_Dir_circ
0.000000 | 1.000000 | 0.000000 | # [RT Field1] Versor_circ
%
Field1_Tstart= 0.010000 fs # [RT Field1] Initial Time
Zhipeng Huang
Tongji University