[QE-users] error in band calculation Error in routine read_wfc

[venkatesh chandragiri]

Dear Dr. Pietro Delugas
<https://www.mail-archive.com/search?l=users@lists.quantum-espresso.org&q=from:%22Pietro+Delugas%22>

thanks for you reply. Now pw.x bands.in works fine without error. However,
I have not got any data in plotbands.xmgr.* and a pdf file generated from
ps2pdf <plotband.ps>  , do not contain any data to be plot. please check my
bandx.in (run with bandx.x) and plotbands.in (run with plotbands.x) as
given below.

====================bandx.in===========
&BANDS
    outdir='/home2/phd/ph13d050/scratch/qe_sim/qe_temp/out/'
    prefix='MVG'
    filband="bandx.dat"
 /
===============

=====================plotbands.in=============
bandx.dat
-6,3
plotbands.xmgr
plotbands.ps
18.1295
1.0,0
===================

thanks

venkatesh

On Sat, Sep 8, 2018 at 6:29 PM venkatesh chandragiri <
venkyphysicsiitm at gmail.com> wrote:

> Dear espresso users,
> I am very new to this code. Recently, I have done scf calculation for
> Mn2VGa and successfully completed it. Before doing scf, I have thoroughly
> checked the ecut_rho, ecut_wfc, k_mesh for the PAW potentials that have
> been used. I have used 9x9x9 k-mesh for 16 atom unit cell which give number
> of k-points 125. Everything works fine up to scf. Now, I try to calculate
> the band structure for a given k-path, by creating the input files such as
> nscf.in (with pw.x), band.in (with pw.x) and bandx.in (with bands.x). For
> simplicity, I have used same k_mesh (9x9x9) in the nscf calculation.  Now I
> have some error in my band.in (with pw.x)  calculation.
>
> ================= error is =====
>     The potential is recalculated from file :
>
> /home2/phd/ph13d050/scratch/qe_sim/qe_temp/out/MVG.save/charge-density.dat
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine read_wfc (29):
>      cannot open restart file
> /home2/phd/ph13d050/scratch/qe_sim/qe_temp/out/MVG.save/wfcup126 for reading
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      stopping …
>
> ================================
>
> My band.in file is
>
> =================
>
>  &control
>     calculation = 'bands'
>     restart_mode='from_scratch'
>     prefix='MVG'
>     tprnfor = .true.
>     tstress = .true.
>     verbosity='high'
>     outdir = '/home2/phd/ph13d050/scratch/qe_sim/qe_temp/out/'
>     pseudo_dir = '/home2/phd/ph13d050/soft/qe-6.3/pseudo/upf_files'
>  /
>  &system
>     ibrav=  0,
>     celldm(1) = 10.96954,
>     !celldm(3) = 0.6842,
>     nat = 16,
>     ntyp= 4,
>     ecutwfc = 80,
>     ecutrho = 400,
>     starting_magnetization(2) = 0.7
>     starting_magnetization(3) = 0.7
>     starting_magnetization(4) = 0.4
>     occupations = 'tetrahedra'
>     degauss = 0.003,
>     smearing = 'marzari-vanderbilt'
>     nspin = 2
>  /
>  &electrons
>     mixing_beta = 0.2,
>     conv_thr =  1.0d-8,
>     mixing_mode='local-TF'
>     electron_maxstep=200
>     diagonalization='cg'
> *    startingwfc='file'*
>  /
> &ions
>     ion_dynamics = 'bfgs'
> /
> &cell
>     cell_dynamics = 'bfgs'
> /
>
>  CELL_PARAMETERS {alat}
>    1.003862527   0.000000000   0.000000000
>    0.000000000   1.003862363  -0.000000044
>    0.000000000  -0.000000044   1.003862363
> ATOMIC_SPECIES
>   Ga 69.72300    Ga.pbe-dn-kjpaw_psl.0.2.UPF
>   Mn1 54.938000  Mn.pbe-spn-kjpaw_psl.0.3.1.UPF
>   Mn2 54.938000  Mn.pbe-spn-kjpaw_psl.0.3.1.UPF
>    V 50.94150    V.pbe-spnl-kjpaw_psl.1.0.0.UPF
>  ATOMIC_POSITIONS (crystal)
> Ga       0.500000000   0.000000000   0.500000000
> Ga       0.500000000   0.500000000   0.000000000
> Ga       0.000000000   0.000000000   0.000000000
> Ga       0.000000000   0.500000000   0.500000000
> Mn1      0.749988367   0.249989736   0.750010264
> Mn1      0.250011633   0.249989736   0.750010264
> Mn1      0.749988367   0.750010264   0.249989736
> Mn1      0.250011633   0.750010264   0.249989736
> Mn2      0.250011523   0.249989721   0.249989721
> Mn2      0.749988477   0.249989721   0.249989721
> Mn2      0.250011523   0.750010279   0.750010279
> Mn2      0.749988477   0.750010279   0.750010279
> V        0.000000000   0.000000000   0.500000000
> V       -0.000000000   0.500000000   0.000000000
> V        0.500000000   0.000000000   0.000000000
> V        0.500000000   0.500000000   0.500000000
> K_POINTS crystal_b
> 7
> 0.5000000000    0.2500000000    0.7500000000    100
> 0.5000000000    0.5000000000    0.5000000000    100
> 0.0000000000    0.0000000000    0.0000000000    100
> 0.5000000000    0.0000000000    0.5000000000    100
> 0.5000000000    0.2500000000    0.7500000000    100
> 0.3750000000    0.3750000000    0.7500000000    100
> 0.0000000000    0.0000000000    0.0000000000    100
> =======================
>
>                                       Is there any error that is connected
> to the input parameter *startingwfc='file'* in band.in ..?
>
> FYI: the nscf.in file almost similar with band.in expect the K_POINTS
> {automatic} and calculation = 'nscf'
>
> thanks in advance for your replies.
>
> best wishes,
> venkatesh
>
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