[QE-developers] |psi|^2 calculation (1D) for diamond structure silicon not showing full dataset for all bands

[Md. Mehdi Masud]

Dear Quantum Espresso users and Developers,
I was trying to calculate the |psi|^2 calculation (1D) for diamond structure silicon at a single kpoint (gamma point). I have used the semicore pseudopotential that consists of 12 electrons. After scf and pp.x post processing calculations done (both shows JOB DONE), I see that there are twelve band files generated for 1D plot (|psi|^2 vs r). My concern is, I see that the distance (r) column of first band file extends from 0 to 41.45 alat, while the other bands (2-12) extend from 0 to 1 alat. I am not sure why they are showing full data set for the first band file only and stopping at exactly 1 alat for the other bands. Could you please inform me the possible reason for this, and way to solve it so that I can get the full data set (r value from 0 to 41.45 alat) for all twelve bands?

I am sending the scf and pp.x input files, and their outputs below for convenience.

Hope to get your cordial cooperation to solve this.

Best
Mehdi Masud
Graduate Student
Department of Physics
UC Merced



----------------------------------------------------------------------------------------------

pw.x scf input file:
&control
   prefix = 'silicon'
   calculation = 'scf'
   restart_mode = 'from_scratch'
   wf_collect = .false.
   tstress = .true.
   tprnfor = .true.
   outdir = './'
   wfcdir = './'
   pseudo_dir = './'
   verbosity = 'low'
/
&system
   ibrav = 2
   celldm(1) = 10.33517
   nat = 2
   ntyp = 1
   ecutwfc = 150,
   occupations='smearing',
   smearing='gaussian',
   degauss=0.022,
/
&electrons
   electron_maxstep = 100
   conv_thr = 1.0d-10
   mixing_mode = 'plain'
   mixing_beta = 0.7
   mixing_ndim = 8
   diagonalization = 'david'
   diago_david_ndim = 4
   diago_full_acc = .true.
/
ATOMIC_SPECIES
  Si  28.086  Si.upf
ATOMIC_POSITIONS crystal
  Si  -0.125000000  -0.125000000  -0.125000000
  Si   0.125000000   0.125000000   0.125000000
K_POINTS automatic
8 8 8 0 0 0

----------------------------------------------------------------------------------------------
pp.x post-processing input file:
&INPUTPP
  prefix="silicon"
  outdir="./"
  filplot="psi2_e3_f"
  plot_num=7
  kband(1)=1
  kband(2)=12
  kpoint(1)=1
/
&PLOT
  nfile = 1
  iflag = 1
  output_format = 0
  fileout = ".gnu"
x0(1)=0.375
x0(2)=0.125
x0(3)=0.625
e1(1)=12.5
e1(2)=37.5
e1(3)=-12.5
nx=10000
/


----------------------------------------------------------------------------------------------
cat psi2_e3_f_K001_B001.gnu
[cid:edba40d5-7144-4236-89b1-fe65be082204]
[last 7 lines of the first file]

----------------------------------------------------------------------------------------------
cat psi2_e3_f_K001_B002.gnu
[cid:566f34ee-a854-4e0a-aad6-c84384729e0b]
[last lines for band 2. Similar for B002-B012 files, stops at 1 alat]

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