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

Submitted by Roozbeh on Tue, 09/26/2017 - 23:52

hi
Thank you for answering
Idid this work and some error resolved (fixed)
but give this error
Error in routine pw2wannier90 (1):
Could not find the file rmgr.nnkp

Error: Wrong number of lines in block kpoints

sed: can't read rmgr_band.gnu: No such file or directory

Submitted by babarker on Wed, 09/27/2017 - 17:18

Hello Roozbeh,

The .eig and .nnkp files are generated from an initial run of Wannier90. Are these linked properly to the directory in which you are running pw2wannier90?

Also, in your input file for wannier90, you can *not* use the symmetry-reduced list of k-points. If your grid is 4x4x4, you will need all 64 points. (You can get them from the kgrid.log file, for instance.)

Best,
Brad

Submitted by Roozbeh on Wed, 10/04/2017 - 05:38

tahnk you brad
I do this work andv I writenumber of kpoint in kgrid log
and file .nnkp produced but give this error
Error in routine pw2wannier90 (7):
Direct lattice mismatch
what is meaning this error?how can fix it?

thanks

Submitted by babarker on Wed, 10/04/2017 - 14:31

Hello Roozbeh,

That error sounds like there is some difference in the unit cell among different files. To see more specifically, you will have to search the source code for pw2wannier90.f90 in your version of Quantum ESPRESSO to find out where the mismatch is. Since this is not part of the BerkeleyGW code, I can not help you track down the specific point of failure.

Best,
Brad

Submitted by Roozbeh on Wed, 10/11/2017 - 02:51

thank you
I think my problem is in this item
dis_froz_max

I downt know What is meaning this Item? I read manual file on site but I did not understand
How I can calculate and determine this item?

Submitted by Roozbeh on Wed, 11/22/2017 - 22:56

Hello
this error was fixed
thank you for help me . for continue working want read manual in site but when I want download this file for BGW 1.2 write on th site page (( Page not found ))
How I can find this file?

Thank you for your attention an answering to my question
Roozbeh Mahmoodi