error in wannier

Submitted by Roozbeh on Tue, 09/12/2017 - 03:11

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Hi
I am trying to draw graphene ban by wannier90
first run ( wannier90.in ) and Previous steps ( scf,... ) done compleetly but next run give this error
win error : Error in routine read_namelists (1):
reading namelist control

pw2wanerror : Error in routine pw2wannier90 (1):
Could not find the file rmgr.nnkp

but in wannier example nnkp is output file

How can fix this error?

Roozbeh Mahmoodi
S
my input file :
wannier90.in

&control
calculation= 'bands',
restart_mode= 'from_scratch' ,
pseudo_dir = '~/pseudo/' ,
outdir= './' ,
wf_collect = .true.
prefix= 'rm-gr',
tstress = .false.
tprnfor = .false.
wfcdir = './'
/
&system
ibrav = 4,
celldm(1)= 4.599,
celldm(3)= 4.0,
nat =2,
ntyp =1,
nspin = 1,
nbnd = 4
ecutwfc = 55,
/
&electrons
electron_maxstep = 100
conv_thr = 1.0d-12 ,
mixing_mode = 'plain'
mixing_beta = 0.7 ,
mixing_ndim = 8 ,
diagonalization = 'david',
diago_david_ndim = 4
diago_full_acc = .true.
/
ATOMIC_SPECIES
C 12.0107 C.pw-mt_fhi.UPF
ATOMIC_POSITIONS (crystal)
C 0.0000000000 0.0000000000 0.0000000000
C 0.3333333333 0.6666666666 0.0000000000
K_POINTS crystal
48
0.0000000000 0.0000000000 0.0000000000 1.0
0.0000000000 0.0294117647 0.0000000000 1.0
0.0000000000 0.0588235294 0.0000000000 1.0
0.0000000000 0.0882352941 0.0000000000 1.0
0.0000000000 0.1176470588 0.0000000000 1.0
0.0000000000 0.1470588235 0.0000000000 1.0
0.0000000000 0.1764705882 0.0000000000 1.0
0.0000000000 0.2058823529 0.0000000000 1.0
0.0000000000 0.2352941176 0.0000000000 1.0
0.0000000000 0.2647058824 0.0000000000 1.0
0.0000000000 0.2941176471 0.0000000000 1.0
0.0000000000 0.3235294118 0.0000000000 1.0
0.0000000000 0.3529411765 0.0000000000 1.0
0.0000000000 0.3823529412 0.0000000000 1.0
0.0000000000 0.4117647059 0.0000000000 1.0
0.0000000000 0.4411764706 0.0000000000 1.0
0.0000000000 0.4705882353 0.0000000000 1.0
0.0000000000 0.5000000000 0.0000000000 1.0
-0.0333330000 0.5166670000 0.0000000000 1.0
-0.0666660000 0.5333340000 0.0000000000 1.0
-0.0999990000 0.5500010000 0.0000000000 1.0
-0.1333320000 0.5666680000 0.0000000000 1.0
-0.1666650000 0.5833350000 0.0000000000 1.0
-0.1999980000 0.6000020000 0.0000000000 1.0
-0.2333310000 0.6166690000 0.0000000000 1.0
-0.2666640000 0.6333360000 0.0000000000 1.0
-0.2999970000 0.6500030000 0.0000000000 1.0
-0.3333300000 0.6666700000 0.0000000000 1.0
-0.3166635000 0.6333365000 0.0000000000 1.0
-0.2999970000 0.6000030000 0.0000000000 1.0
-0.2833305000 0.5666695000 0.0000000000 1.0
-0.2666640000 0.5333360000 0.0000000000 1.0
-0.2499975000 0.5000025000 0.0000000000 1.0
-0.2333310000 0.4666690000 0.0000000000 1.0
-0.2166645000 0.4333355000 0.0000000000 1.0
-0.1999980000 0.4000020000 0.0000000000 1.0
-0.1833315000 0.3666685000 0.0000000000 1.0
-0.1666650000 0.3333350000 0.0000000000 1.0
-0.1499985000 0.3000015000 0.0000000000 1.0
-0.1333320000 0.2666680000 0.0000000000 1.0
-0.1166655000 0.2333345000 0.0000000000 1.0
-0.0999990000 0.2000010000 0.0000000000 1.0
-0.0833325000 0.1666675000 0.0000000000 1.0
-0.0666660000 0.1333340000 0.0000000000 1.0
-0.0499995000 0.1000005000 0.0000000000 1.0
-0.0333330000 0.0666670000 0.0000000000 1.0
-0.0166665000 0.0333335000 0.0000000000 1.0
0.0000000000 0.0000000000 0.0000000000 1.0

inputwin
num_bands = 8
num_wann = 4
dis_froz_max = 1.5018

Begin Atoms_Frac
C 0.0000000000 0.0000000000 0.0000000000
C 0.3333333333 0.6666666666 0.0000000000
End Atoms_Frac

Begin Projections
C : sp3
End Projections

begin kpoint_path
G 0.0000000000 0.0000000000 0.0000000000 1.0
M 0.5000000000 0.0000000000 0.0000000000 1.0
K 0.3333300000 0.3333300000 0.0000000000 1.0
G 0.0000000000 0.0000000000 0.0000000000 1.0

end kpoint_path

Begin Unit_Cell_Cart
Bohr
4.599 0.000 0.000
2.2995 3.983 0.000
0.000 0.000 18.396
End Unit_Cell_Cart

mp_grid = 4 4 4

begin kpoints
0.0000000000 0.0000000000 0.0000000000 1.0
0.0000000000 0.0294117647 0.0000000000 1.0
0.0000000000 0.0588235294 0.0000000000 1.0
0.0000000000 0.0882352941 0.0000000000 1.0
0.0000000000 0.1176470588 0.0000000000 1.0
0.0000000000 0.1470588235 0.0000000000 1.0
0.0000000000 0.1764705882 0.0000000000 1.0
0.0000000000 0.2058823529 0.0000000000 1.0
0.0000000000 0.2352941176 0.0000000000 1.0
0.0000000000 0.2647058824 0.0000000000 1.0
0.0000000000 0.2941176471 0.0000000000 1.0
0.0000000000 0.3235294118 0.0000000000 1.0
0.0000000000 0.3529411765 0.0000000000 1.0
0.0000000000 0.3823529412 0.0000000000 1.0
0.0000000000 0.4117647059 0.0000000000 1.0
0.0000000000 0.4411764706 0.0000000000 1.0
0.0000000000 0.4705882353 0.0000000000 1.0
0.0000000000 0.5000000000 0.0000000000 1.0
-0.0333330000 0.5166670000 0.0000000000 1.0
-0.0666660000 0.5333340000 0.0000000000 1.0
-0.0999990000 0.5500010000 0.0000000000 1.0
-0.1333320000 0.5666680000 0.0000000000 1.0
-0.1666650000 0.5833350000 0.0000000000 1.0
-0.1999980000 0.6000020000 0.0000000000 1.0
-0.2333310000 0.6166690000 0.0000000000 1.0
-0.2666640000 0.6333360000 0.0000000000 1.0
-0.2999970000 0.6500030000 0.0000000000 1.0
-0.3333300000 0.6666700000 0.0000000000 1.0
-0.3166635000 0.6333365000 0.0000000000 1.0
-0.2999970000 0.6000030000 0.0000000000 1.0
-0.2833305000 0.5666695000 0.0000000000 1.0
-0.2666640000 0.5333360000 0.0000000000 1.0
-0.2499975000 0.5000025000 0.0000000000 1.0
-0.2333310000 0.4666690000 0.0000000000 1.0
-0.2166645000 0.4333355000 0.0000000000 1.0
-0.1999980000 0.4000020000 0.0000000000 1.0
-0.1833315000 0.3666685000 0.0000000000 1.0
-0.1666650000 0.3333350000 0.0000000000 1.0
-0.1499985000 0.3000015000 0.0000000000 1.0
-0.1333320000 0.2666680000 0.0000000000 1.0
-0.1166655000 0.2333345000 0.0000000000 1.0
-0.0999990000 0.2000010000 0.0000000000 1.0
-0.0833325000 0.1666675000 0.0000000000 1.0
-0.0666660000 0.1333340000 0.0000000000 1.0
-0.0499995000 0.1000005000 0.0000000000 1.0
-0.0333330000 0.0666670000 0.0000000000 1.0
-0.0166665000 0.0333335000 0.0000000000 1.0
0.0000000000 0.0000000000 0.0000000000 1.0

End Kpoints

bands_plot = .true.

pw2wan.in
&inputpp
outdir = './'
prefix = 'rmgr'
seedname = 'rmgr'
write_amn = .true.
write_mmn = .true.
/

Submitted by babarker on Tue, 09/12/2017 - 21:43

Hello,

You made a typo, either in the name of the prefix for the ".save" directory from the Espresso run, or in the pw2wannier90 input file. You have to use either "rm-gr" or "rmgr" in all cases. Currently you are using both.

Best,
Brad