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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