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

[Pietro Delugas]

hello

in the bands.in you are specifying startingwfc = 'file', which means 
taht you are telling the program to get the starting wave functions from 
a file generate in a previous calculation. But your previous calculation 
was, if I have understood correctly,  the nscf.in where the kpoint were 
different in number and coordinates. The program is not able to read a 
wavefunction file for each of the kpoint and  your current calculation  
crashes.

If you delete the startingwfc ='file' line from the input the program 
will most likely work.

regards  - pietro



On 08/09/2018 14:59, venkatesh chandragiri 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 <http://nscf.in> (with 
> pw.x), band.in <http://band.in> (with pw.x) and bandx.in 
> <http://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 <http://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 <http://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 <http://band.in> ..?
>
> FYI: the nscf.in <http://nscf.in> file almost similar with band.in 
> <http://band.in> expect the K_POINTS {automatic} and calculation = 'nscf'
>
> thanks in advance for your replies.
>
> best wishes,
> venkatesh
>
>
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