[Wannier] Job gets killed after writing *.amn file while using pw2wannier90.x

[Giovanni Pizzi]

Dear Chaitanya Sharma,

Did pw2wannier finish correctly? Could you also post its output?
Also, a couple of comments:
-  you wrote "write_unk = .flase." instead of .false.
- you don't need to specify " wan_mode = 'standalone' " as it is the default
- 25x25x25 is a really dense mesh for the WF interpolation; do you really need such a dense mesh? Probably you can use a much coarser grid and then interpolate the results using the WF.

Best,
Giovanni Pizzi

--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124




On 23 Oct 2014, at 08:04, SRKC Sharma Yamijala wrote:

Dear Wannier member,

This is the error, I am facing while running the calculation. I couldn't find any error in my input. I guess, pw2wannier.x only should also execute and give the *.eig file, but, in this case it is giving the error and exiting. Kindly, help me. I have given all the input files, below, which I have used. I am sorry, if I am doing a silly mistake.

ERROR:

 Wannier90: Execution started on 23Oct2014 at 00:11:10
 Exiting.......
 No baruo3.eig file found. Needed for interpolation

Wannier input:

hr_plot = T #Write the Hamiltonian in the WF basis
bands_plot = T #Plot interpolated band structure
num_wann = 5
num_bands = 5
num_iter = 100
exclude_bands : 1-15, 21-25 !here we exclude all bands except the V t2g bands

begin kpoint_path
R  0.50000000  0.50000000  0.50000000  G  0.00000000  0.00000000  0.00000000
G  0.00000000  0.00000000  0.00000000  X  0.50000000  0.00000000  0.00000000
X  0.50000000  0.00000000  0.00000000  M  0.50000000  0.50000000  0.00000000
M  0.50000000  0.50000000  0.00000000  G  0.00000000  0.00000000  0.00000000
end kpoint_path

begin projections
Ru:l=2 #Ru:dxy;dxz;dyz;dz2,dx2-y2
#O:l=1 #O:pz;px;py
end projections

begin unit_cell_cart
bohr
7.694366515 0.0 0.0
0.0 7.694366515 0.0
0.0 0.0 7.694366515
end unit_cell_cart

begin atoms_frac
 Ba                 0.00000000    0.00000000    0.00000000
 Ru                 0.50000000    0.50000000    0.50000000
 O                  0.00000000    0.50000000    0.50000000
 O                  0.50000000    0.00000000    0.50000000
 O                  0.50000000    0.50000000    0.00000000
end atoms_frac

mp_grid : 25 25 25

begin kpoints
.... (generated using kmesh.pl<http://kmesh.pl/>)
end kpoints

PW2WANNIER input:

&inputpp
   outdir = './tmp'
   prefix = 'baruo3_3c'
   seedname = 'baruo3'
   spin_component = 'none'
   write_mmn = .true.
   write_amn = .true.
   write_unk = .flase.
   wan_mode = 'standalone'
/

NSCF input:

&CONTROL
                       title = 'baruo3_3c' ,
                 calculation = 'nscf' ,
                restart_mode = 'from_scratch' ,
                      outdir = './tmp/' ,
                  pseudo_dir = '/sfs3/home/raja/dasari/BaRuO3/with_pbe_ultrasoft/',
                      prefix = 'baruo3_3c' ,
                   verbosity = 'high' ,
 /
 &SYSTEM
                       ibrav = 1,
                   celldm(1) = 7.694366515 ,
                         nat = 5,
                        ntyp = 3,
                        nbnd = 25,
                     ecutwfc = 80 ,
                     ecutrho = 640,
                       nosym = .true.
                       noinv = .true.
                 occupations = 'smearing' ,
                     degauss = 0.01,
                    smearing = 'marzari-vanderbilt' ,
 /
 &ELECTRONS
            electron_maxstep = 150,
                    conv_thr = 1.D-6 ,
                 mixing_beta = 0.3 ,
 /

ATOMIC_SPECIES
   Ba   137.3270 Ba.pbe-nsp-van.UPF
   Ru   101.0700 Ru.pbe-n-van.UPF
    O   15.99940  O.pbe-n-rrkjus_psl.0.1.UPF

ATOMIC_POSITIONS crystal
 Ba                 0.00000000    0.00000000    0.00000000
 Ru                 0.50000000    0.50000000    0.50000000
 O                  0.00000000    0.50000000    0.50000000
 O                  0.50000000    0.00000000    0.50000000
 O                  0.50000000    0.50000000    0.00000000

K_POINTS crystal
15625
(generated using kmesh.pl<http://kmesh.pl/>)


Thanking you a lot for your support,
Sincerely,
Sharma.



********************************************************
Chaitanya Sharma,
Prof. Pati's group,
Chemistry and Physics Materials unit,
JNCASR, BANGLORE,
Lab:: (080-2208) 2581, 2809
https://sites.google.com/site/sharmasrkcyamijala/
*********************************************************
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