[Thermo_pw-forum] Error on monoclinic band structure
Andrea Dal Corso
dalcorso at sissa.it
Tue Feb 16 15:20:44 CET 2016
This does not seem a problem of thermo_pw.
Is your input running on pw.x? You might need more memory than you have
on your machine.
nbnd_bands=16 is also too low for your system.
Why are you using a monoclinic lattice if
celldm(4)=0.0000
HTH,
Andrea
On Tue, 2016-02-16 at 12:37 +0100, agbaoye at physics.unaab.edu.ng wrote:
> i am trying to calculate the band structure of a monoclinic lattice
> structure and cannot allocate hpsi please i need assistance on how i can
> continue
>
> this is a copy of my input file
> cat > thermo_control << EOF
> &INPUT_THERMO
> what='scf_bands',
> emax_input=4,
> emin_input=-4
> nbnd_bands=16,
> /
> EOF
>
> cat > pedot.scf_bands.in << EOF
> &control
> calculation = 'scf'
> prefix='pedot',
> pseudo_dir = '$PSEUDO_DIR/',
> outdir='$TMP_DIR/'
> /
> &system
> ibrav=12,
> celldm(1)=19.8374
> celldm(2)=0.7429
> celldm(3)=0.5925
> celldm(4)=0.0000
> nat= 52,
> ntyp= 4,
> ecutwfc = 100
> ecutrho = 400,
> london=.TRUE.,
> /
> &electrons
> electron_maxstep=500
> /
> ATOMIC_SPECIES
> C 12 C.pbe-hgh.UPF
> O 16 O.pbe-mt.UPF
> S 32 S.pbe-hgh.UPF
> H 2 H.pbe-vbc.UPF
>
> ATOMIC_POSITIONS (crystal)
> C 0.017871641 0.587840953 0.018124357
> C 0.982128359 0.412159047 0.981875654
> C 0.982128359 0.587840953 0.481875654
> C 0.017871641 0.412159047 0.518124346
> C 0.143142661 0.659720256 0.168199378
> C 0.856857354 0.340279774 0.831800622
> C 0.856857354 0.659720256 0.331800622
> C 0.143142661 0.340279774 0.668199378
> C 0.143553634 0.839754152 0.168931569
> C 0.856446351 0.160245818 0.831068431
> C 0.856446351 0.839754152 0.331068431
> C 0.143553634 0.160245818 0.668931569
> C 0.018120181 0.912337354 0.019773233
> C 0.981879828 0.087662631 0.980226756
> C 0.981879828 0.912337354 0.480226756
> C 0.018120181 0.087662631 0.519773244
> C 0.359531014 0.659824098 0.485477910
> C 0.640468986 0.340175872 0.514522090
> C 0.640468986 0.659824098 0.014522090
> C 0.359531014 0.340175872 0.985477910
> C 0.378550192 0.833468149 0.397863865
> C 0.621449778 0.166531821 0.602136135
> C 0.621449778 0.833468149 0.102136135
> C 0.378550192 0.166531821 0.897863865
> S 0.901584530 0.750494811 0.875526950
> S 0.098415485 0.249505174 0.124473058
> S 0.098415485 0.750494811 0.624473050
> S 0.901584530 0.249505174 0.375526950
> O 0.255323262 0.562059222 0.303809298
> O 0.744676723 0.437940749 0.696190732
> O 0.744676723 0.562059222 0.196190702
> O 0.255323262 0.437940749 0.803809268
> O 0.255418733 0.934311820 0.313034340
> O 0.744581282 0.065688209 0.686965631
> O 0.744581282 0.934311820 0.186965660
> O 0.255418733 0.065688209 0.813034369
> H 0.455516044 0.586098086 0.544658904
> H 0.544483926 0.413901943 0.455341096
> H 0.544483926 0.586098086 0.955341096
> H 0.455516044 0.413901943 0.044658904
> H 0.331926684 0.675017279 0.631582325
> H 0.668073316 0.324982721 0.368417675
> H 0.668073316 0.675017279 0.868417675
> H 0.331926684 0.324982721 0.131582325
> H 0.410919536 0.818489328 0.256363880
> H 0.589080464 0.181510657 0.743636090
> H 0.589080464 0.818489328 0.243636120
> H 0.410919536 0.181510657 0.756363910
> H 0.456964022 0.904566537 0.543609849
> H 0.543035948 0.095433493 0.456390151
> H 0.543035948 0.904566537 0.956390151
> H 0.456964022 0.095433493 0.043609849
> K_POINTS Automatic
> 2 3 3 1 1 1
>
> Agbaoye Ridwan Olamide
> Federal University of Agriculture, Abeokuta
> M.Sc. in view
>
> _______________________________________________
> Thermo_pw-forum mailing list
> Thermo_pw-forum at qeforge.qe-forge.org
> http://qeforge.qe-forge.org/mailman/listinfo/thermo_pw-forum
--
Andrea Dal Corso Tel. 0039-040-3787428
SISSA, Via Bonomea 265 Fax. 0039-040-3787249
I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
More information about the Thermo_pw-forum
mailing list