[Wannier] Carbon Nanotube Example
seunghwan lee
seung43210 at yahoo.com
Thu Jan 8 22:56:29 CET 2009
Dear All,
I am trying to learn using Wannier90 code by going through examples.
I ran (5,5) carbon nanotube example in the tutorial in serial without
a problem. Now, I am trying to repeat the same calculation with (8,8)
nanotube in parallel, but I am stuck with some problems. After doing
"scf" and "nscf" calculation with quantum espresso, I did the followings.
I attached "cnt88.win" file at the end of this email.
(1) wannier90.x -pp cnt88
It looks like this step works only in serial. Is this correct?
If I run this in parallel, there is file I/O error.
(2) mpirun -np 8 pw2wannier90.x < cnt88.pw2wan.in > cnt88.pw2wan.out
This step worked only in parallel with 8 processors. I used the same
number of processors for scf and nscf calculations. Do I need to use
the same number of processors for QE and pw2wannier90.x?
So far, I don't have any apparent error in the output file.
I compared the output files from (5,5) nanotube and (8,8) nanotube
calculations and they look similar.
(3) wannier90.x cnt88
This is where I have problems. If I run this in parallel, it stops
in the middle of "Extraction of optimally-connected subspace". The error
message on the screen was
forrtl: No such file or directory
forrtl: severe (28): CLOSE error, unit 10, file "Unknown"
If I run this in serial, it finishes "disentanglement" process, but
stops after computing the initial spread of wannier functions.
0 0.835E+02 0.0000000000 83.5159401308 429.74 <-- CONV
O_D= 0.2295155 O_OD= 19.7908660 O_TOT= 83.5159401 <-- SPRD ------------------------------------------------------------------------------
Cycle: 1
Since I am new to Wannier90, I have no clue what the source of the
problems is. I might have incorrect "cnt88.win" file. So, if anyone
can help me out on this, I'll really appreciate it.
Thank you for your help.
Seunghwan Lee
======================================================
Here is "cnt88.win" file
num_bands = 128
num_wann = 80
num_iter = 500
dis_num_iter = 1000
dis_win_max = 8.3
dis_froz_max = 2.8
guiding_centres = .true.
mp_grid = 1 1 5
iprint = 2
num_dump_cycles = 100
num_print_cycles = 10
transport = true
transport_mode = bulk
tran_win_min = -8.5
tran_win_max = 8.5
tran_energy_step = 0.01
one_dim_axis = z
dist_cutoff = 5.5
fermi_energy = 0.00
dist_cutoff_mode = one_dim
translation_centre_frac = 0.0 0.0 0.0
bands_plot = true
bands_plot_format = xmgr
begin kpoint_path
G 0.0 0.0 0.0 A 0.0 0.0 0.5
end kpoint_path
Begin Projections
Ang
c= 0.000000, 5.416363, 0.000000 :pz :z= 0.000000, 5.416363, 0.0000 :x=0,0,1
c= 1.401858, 5.231805, 0.000000 :pz :z= 1.401858, 5.231805, 0.0000 :x=0,0,1
c= 3.829947, 3.829947, 0.000000 :pz :z= 3.829947, 3.829947, 0.0000 :x=0,0,1
c= 4.690708, 2.708181, 0.000000 :pz :z= 4.690708, 2.708181, 0.0000 :x=0,0,1
c= 5.416363, 0.000000, 0.000000 :pz :z= 5.416363, 0.000000, 0.0000 :x=0,0,1
c= 5.231805, -1.401858, 0.000000 :pz :z= 5.231805, -1.401858, 0.0000 :x=0,0,1
c= 3.829947, -3.829947, 0.000000 :pz :z= 3.829947, -3.829947, 0.0000 :x=0,0,1
c= 2.708181, -4.690708, 0.000000 :pz :z= 2.708181, -4.690708, 0.0000 :x=0,0,1
c= 0.000000, -5.416363, 0.000000 :pz :z= 0.000000, -5.416363, 0.0000 :x=0,0,1
c= -1.401858, -5.231805, 0.000000 :pz :z= -1.401858, -5.231805, 0.0000 :x=0,0,1
c= -3.829947, -3.829947, 0.000000 :pz :z= -3.829947, -3.829947, 0.0000 :x=0,0,1
c= -4.690708, -2.708181, 0.000000 :pz :z= -4.690708, -2.708181, 0.0000 :x=0,0,1
c= -5.416363, 0.000000, 0.000000 :pz :z= -5.416363, 0.000000, 0.0000 :x=0,0,1
c= -5.231805, 1.401858, 0.000000 :pz :z= -5.231805, 1.401858, 0.0000 :x=0,0,1
c= -3.829947, 3.829947, 0.000000 :pz :z= -3.829947, 3.829947, 0.0000 :x=0,0,1
c= -2.708181, 4.690708, 0.000000 :pz :z= -2.708181, 4.690708, 0.0000 :x=0,0,1
c= 2.072752, 5.004067, 1.228024 :pz :z= 2.072752, 5.004067, 0.0000 :x=0,0,1
c= 3.297273, 4.297090, 1.228024 :pz :z= 3.297273, 4.297090, 0.0000 :x=0,0,1
c= 5.004067, 2.072752, 1.228024 :pz :z= 5.004067, 2.072752, 0.0000 :x=0,0,1
c= 5.370025, 0.706977, 1.228024 :pz :z= 5.370025, 0.706977, 0.0000 :x=0,0,1
c= 5.004067, -2.072752, 1.228024 :pz :z= 5.004067, -2.072752, 0.0000 :x=0,0,1
c= 4.297090, -3.297273, 1.228024 :pz :z= 4.297090, -3.297273, 0.0000 :x=0,0,1
c= 2.072752, -5.004067, 1.228024 :pz :z= 2.072752, -5.004067, 0.0000 :x=0,0,1
c= 0.706977, -5.370025, 1.228024 :pz :z= 0.706977, -5.370025, 0.0000 :x=0,0,1
c= -2.072752, -5.004067, 1.228024 :pz :z= -2.072752, -5.004067, 0.0000 :x=0,0,1
c= -3.297273, -4.297090, 1.228024 :pz :z= -3.297273, -4.297090, 0.0000 :x=0,0,1
c= -5.004067, -2.072752, 1.228024 :pz :z= -5.004067, -2.072752, 0.0000 :x=0,0,1
c= -5.370025, -0.706977, 1.228024 :pz :z= -5.370025, -0.706977, 0.0000 :x=0,0,1
c= -5.004067, 2.072752, 1.228024 :pz :z= -5.004067, 2.072752, 0.0000 :x=0,0,1
c= -4.297090, 3.297273, 1.228024 :pz :z= -4.297090, 3.297273, 0.0000 :x=0,0,1
c= -2.072752, 5.004067, 1.228024 :pz :z= -2.072752, 5.004067, 0.0000 :x=0,0,1
c= -0.706977, 5.370025, 1.228024 :pz :z= -0.706977, 5.370025, 0.0000 :x=0,0,1
c= 5.393195, 0.353488, 0.614012 :s
c= 5.187046, 1.389864, 1.228025 :s
c= 4.847388, 2.390467, 0.614012 :s
c= 4.260328, 3.269064, 0.000000 :s
c= 5.393195, 0.353488, 1.842037 :s
c= 4.847388, 2.390467, 1.842037 :s
c= 3.563610, 4.063518, 0.614012 :s
c= 2.685012, 4.650578, 1.228025 :s
c= 1.737305, 5.117936, 0.614012 :s
c= 0.700929, 5.324084, 0.000000 :s
c= 3.563610, 4.063518, 1.842037 :s
c= 1.737305, 5.117936, 1.842037 :s
c= -0.353488, 5.393195, 0.614012 :s
c= -1.389864, 5.187046, 1.228025 :s
c= -2.390467, 4.847388, 0.614012 :s
c= -3.269064, 4.260328, 0.000000 :s
c= -0.353488, 5.393195, 1.842037 :s
c= -2.390467, 4.847388, 1.842037 :s
c= -4.063518, 3.563610, 0.614012 :s
c= -4.650578, 2.685012, 1.228025 :s
c= -5.117936, 1.737305, 0.614012 :s
c= -5.324084, 0.700929, 0.000000 :s
c= -4.063518, 3.563610, 1.842037 :s
c= -5.117936, 1.737305, 1.842037 :s
c= -5.393195, -0.353488, 0.614012 :s
c= -5.187046, -1.389864, 1.228025 :s
c= -4.847388, -2.390467, 0.614012 :s
c= -4.260328, -3.269064, 0.000000 :s
c= -5.393195, -0.353488, 1.842037 :s
c= -4.847388, -2.390467, 1.842037 :s
c= -3.563610, -4.063518, 0.614012 :s
c= -2.685012, -4.650578, 1.228025 :s
c= -1.737305, -5.117936, 0.614012 :s
c= -0.700929, -5.324084, 0.000000 :s
c= -3.563610, -4.063518, 1.842037 :s
c= -1.737305, -5.117936, 1.842037 :s
c= 0.353488, -5.393195, 0.614012 :s
c= 1.389864, -5.187046, 1.228025 :s
c= 2.390467, -4.847388, 0.614012 :s
c= 3.269064, -4.260328, 0.000000 :s
c= 0.353488, -5.393195, 1.842037 :s
c= 2.390467, -4.847388, 1.842037 :s
c= 4.063518, -3.563610, 0.614012 :s
c= 4.650578, -2.685012, 1.228025 :s
c= 5.117936, -1.737305, 0.614012 :s
c= 5.324084, -0.700929, 0.000000 :s
c= 4.063518, -3.563610, 1.842037 :s
c= 5.117936, -1.737305, 1.842037 :s
End Projections
Begin Unit_Cell_Cart
Ang
18.000 0.000 0.000000000
0.000 18.000 0.000000000
0.000 0.000 2.470911429
End Unit_Cell_Cart
Begin KPoints
0.0 0.0 0.0
0.0 0.0 0.2
0.0 0.0 0.4
0.0 0.0 0.6
0.0 0.0 0.8
End KPoints
Begin Atoms_Cart
Ang
C 0.00000000000 5.41636354861 0
C 1.40185805963 5.23180546178 0
C 3.82994740215 3.82994740215 0
C 4.69070840717 2.70818177431 0
C 5.41636354861 0.00000000000 0
C 5.23180546178 -1.40185805963 0
C 3.82994740215 -3.82994740215 0
C 2.70818177431 -4.69070840717 0
C 0.00000000000 -5.41636354861 0
C -1.40185805963 -5.23180546178 0
C -3.82994740215 -3.82994740215 0
C -4.69070840717 -2.70818177431 0
C -5.41636354861 0.00000000000 0
C -5.23180546178 1.40185805963 0
C -3.82994740215 3.82994740215 0
C -2.70818177431 4.69070840717 0
C 2.07275257532 5.00406745462 1.22802457784
C 3.2972732515 4.29709012196 1.22802457784
C 5.00406745462 2.07275257532 1.22802457784
C 5.37002582683 0.70697733266 1.22802457784
C 5.00406745462 -2.07275257532 1.22802457784
C 4.29709012196 -3.29727325150 1.22802457784
C 2.07275257532 -5.00406745462 1.22802457784
C 0.70697733266 -5.37002582683 1.22802457784
C -2.07275257532 -5.00406745462 1.22802457784
C -3.29727325150 -4.29709012196 1.22802457784
C -5.00406745462 -2.07275257532 1.22802457784
C -5.37002582683 -0.70697733266 1.22802457784
C -5.00406745462 2.07275257532 1.22802457784
C -4.29709012196 3.29727325150 1.22802457784
C -2.07275257532 5.00406745462 1.22802457784
C -0.706977332663 5.37002582683 1.22802457784
End Atoms_Cart
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