[Thermo_pw-forum] Error on monoclinic band structure

[agbaoye at physics.unaab.edu.ng]

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