[Pw_forum] FW: K-points
ramzi alaya
ramzialaya at hotmail.fr
Mon Jun 10 13:11:22 CEST 2013
From: ramzialaya at hotmail.fr
To: pw_forum at pwscf.org
Subject: K-points
Date: Mon, 10 Jun 2013 09:35:59 +0100
Hi everyone,
I am trying to calculate the band structure for ternary alloys in the direction: R - Γ - X - M - Γ of the first Brillouin zone (BZ). The number of input k-points equals 21, but during the calculation code generates 85 k-points.there is any idea how to fix that.thinks in advance
ALAYA Ramzi
Input script:
&control calculation='nscf' restart_mode='from_scratch', tstress =
.true. tprnfor =
.true. prefix='815-28', pseudo_dir =
'/home/test/pseudo/', outdir='/home/test/tp/' / &system ibrav= 1, celldm(1) =18.50, nat= 64, ntyp= 3, nbnd
=160, ecutwfc
=40.0, ecutrho = 160.0, / &electrons diagonalization='david' conv_thr =
1.0e-6 mixing_beta
= 0.6 /ATOMIC_SPECIES al 26.9815 al_pz.upf n 14.0067 n_pz.upf bi 208.980
bi_pz.upfATOMIC_POSITIONSal 0.00000000 0.00000000
0.00000000al 0.50000000 0.00000000
0.00000000al 0.00000000 0.50000000
0.00000000al 0.50000000 0.50000000
0.00000000al 0.00000000 0.00000000
0.50000000al 0.50000000 0.00000000
0.50000000al 0.00000000 0.50000000
0.50000000al 0.50000000 0.50000000
0.50000000al 0.25000000 0.25000000
0.00000000al 0.75000000 0.25000000
0.00000000al 0.25000000 0.75000000
0.00000000al 0.75000000 0.75000000
0.00000000al 0.25000000 0.25000000
0.50000000al 0.75000000 0.25000000
0.50000000al 0.25000000 0.75000000
0.50000000al 0.75000000 0.75000000
0.50000000al 0.25000000 0.00000000
0.25000000al 0.75000000 0.00000000
0.25000000al
0.25000000 0.50000000 0.25000000al 0.75000000 0.50000000
0.25000000al 0.25000000 0.00000000
0.75000000al 0.75000000 0.00000000
0.75000000al 0.25000000 0.50000000
0.75000000al 0.75000000 0.50000000
0.75000000al
0.00000000 0.25000000 0.25000000al 0.50000000 0.25000000
0.25000000al 0.00000000 0.75000000
0.25000000al 0.50000000 0.75000000
0.25000000al 0.00000000 0.25000000
0.75000000al 0.50000000 0.25000000
0.75000000al
0.00000000 0.75000000 0.75000000al 0.50000000 0.75000000
0.75000000n 0.12500000 0.12500000
0.12500000n 0.62500000 0.12500000
0.12500000n 0.12500000 0.62500000
0.12500000n 0.62500000 0.62500000
0.12500000bi 0.12500000 0.12500000
0.62500000n 0.62500000 0.12500000
0.62500000n 0.12500000 0.62500000
0.62500000n 0.62500000 0.62500000
0.62500000n 0.37500000 0.37500000
0.12500000bi 0.87500000 0.37500000
0.12500000n 0.37500000 0.87500000
0.12500000n
0.87500000 0.87500000 0.12500000n 0.37500000 0.37500000
0.62500000bi 0.87500000 0.37500000
0.62500000n 0.37500000 0.87500000
0.62500000n 0.87500000 0.87500000
0.62500000n
0.37500000 0.12500000 0.37500000n
0.87500000 0.12500000 0.37500000bi 0.37500000 0.62500000
0.37500000n 0.87500000 0.62500000
0.37500000n 0.37500000 0.12500000
0.87500000n 0.87500000 0.12500000
0.87500000n 0.37500000 0.62500000
0.87500000n 0.87500000 0.62500000
0.87500000bi 0.12500000
0.37500000 0.37500000n 0.62500000 0.37500000
0.37500000n 0.12500000 0.87500000
0.37500000bi 0.62500000 0.87500000
0.37500000n 0.12500000 0.37500000
0.87500000n 0.62500000 0.37500000
0.87500000n 0.12500000 0.87500000
0.87500000n
0.62500000 0.87500000 0.87500000 K_POINTS 21 0.5000 0.5000
0.5000 1 0.4000 0.4000
0.4000 2 0.3000 0.3000
0.3000 3 0.2000 0.2000
0.2000 4 0.1000 0.1000
0.1000 5 0.0000 0.0000
0.0000 6 0.0000 0.0000 0.1000
7 0.0000 0.0000
0.2000 8 0.0000 0.0000
0.3000 9 0.0000 0.0000
0.4000 10 0.0000 0.0000
0.5000 11 0.0000 0.1000
0.5000 12 0.0000 0.2000
0.5000 13 0.0000 0.3000
0.5000 14 0.0000 0.4000
0.5000 15 0.0000 0.5000
0.5000 16 0.0000 0.4000
0.4000 17 0.0000 0.3000
0.3000 18 0.0000 0.2000
0.2000 19 0.0000 0.1000
0.1000 20
0.0000 0.0000
0.0000 21
Output script:
Program
PWSCF v.4.3.1 starts on 10Jun2013 at
11:56:22
This program
is part of the open-source Quantum ESPRESSO suite
for quantum
simulation of materials; please cite
"P. Giannozzi et al., J.
Phys.:Condens. Matter 21 395502 (2009);
URL
http://www.quantum-espresso.org",
in
publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
Current
dimensions of program PWSCF are:
Max number
of different atomic species (ntypx) = 10
Max number
of k-points (npk) = 40000
Max angular
momentum in pseudopotentials (lmaxx) = 3
Waiting for
input...
file
al_pz.upf: wavefunction(s) 3D 4F
renormalized
file
n_pz.upf: wavefunction(s) 3D 4F
renormalized
file
bi_pz.upf: wavefunction(s) 6D 5F
renormalized
Atomic
positions and unit cell read from directory:
/home/test/tp/815-28.save/
Stick Mesh
----------
nst = 4373,
nstw = 1201, nsts = 4373
n.st n.stw
n.sts n.g n.gw
n.gs
min 4373
1201 4373 216775
31103 216775
max
4373 1201 4373
216775 31103 216775
4373
1201 4373 216775
31103 216775
bravais-lattice index = 1
lattice parameter
(alat) = 18.5000
a.u.
unit-cell
volume = 6331.6250 (a.u.)^3
number of
atoms/cell = 64
number of
atomic types = 3
number of
electrons = 256.00
number of
Kohn-Sham states= 160
kinetic-energy
cutoff = 40.0000
Ry
charge
density cutoff = 160.0000
Ry
Exchange-correlation =
SLA PZ NOGX NOGC ( 1 1 0 0 0)
EXX-fraction = 0.00
celldm(1)= 18.500000
celldm(2)= 0.000000 celldm(3)=
0.000000
celldm(4)= 0.000000
celldm(5)= 0.000000 celldm(6)=
0.000000
crystal
axes: (cart. coord. in units of alat)
a(1)
= ( 1.000000 0.000000
0.000000 )
a(2)
= ( 0.000000 1.000000
0.000000 )
a(3)
= ( 0.000000 0.000000
1.000000 )
reciprocal
axes: (cart. coord. in units 2 pi/alat)
b(1)
= ( 1.000000 0.000000
0.000000 )
b(2)
= ( 0.000000 1.000000
0.000000 )
b(3)
= ( 0.000000 0.000000
1.000000 )
PseudoPot.
# 1 for Al read from file al_pz.upf
MD5 check
sum: 2aa393c0225b07e13ec3884434938738
Pseudo is
Norm-conserving + core correction, Zval =
3.0
Generated
by new atomic code, or converted to UPF format
Using
radial grid of 1068 points, 4 beta
functions with:
l(1)
= 0
l(2)
= 1
l(3)
= 2
l(4)
= 3
PseudoPot.
# 2 for N read from file n_pz.upf
MD5 check sum:
b3bbf33aaedcf2cf1d2141fe74357377
Pseudo is
Norm-conserving + core correction, Zval =
5.0
Generated
by new atomic code, or converted to UPF format
Using
radial grid of 1018 points, 4 beta
functions with:
l(1)
= 0
l(2) = 1
l(3)
= 2
l(4)
= 3
PseudoPot.
# 3 for Bi read from file bi_pz.upf
MD5 check
sum: 878c7535e36d7e7d6d286a2e776ed932
Pseudo is
Norm-conserving + core correction, Zval =
5.0
Generated
by new atomic code, or converted to UPF format
Using
radial grid of 1216 points, 4 beta
functions with:
l(1)
= 0
l(2)
= 1
l(3)
= 2
l(4)
= 3
atomic
species valence mass
pseudopotential
al 3.00 26.98150
Al( 1.00)
n 5.00 14.00670
N ( 1.00)
bi 5.00 208.98000
Bi( 1.00)
No symmetry found
Cartesian
axes
site
n. atom positions (alat units)
1 al
tau( 1) = ( 0.0000000
0.0000000 0.0000000 )
2 al
tau( 2) = ( 0.5000000
0.0000000 0.0000000 )
3 al
tau( 3) = ( 0.0000000
0.5000000 0.0000000
)
4 al
tau( 4) = ( 0.5000000
0.5000000 0.0000000 )
5 al
tau( 5) = ( 0.0000000
0.0000000 0.5000000 )
6 al
tau( 6) = ( 0.5000000
0.0000000 0.5000000 )
7 al
tau( 7) = ( 0.0000000
0.5000000 0.5000000 )
8 al
tau( 8) = ( 0.5000000
0.5000000 0.5000000 )
9 al
tau( 9) = ( 0.2500000
0.2500000 0.0000000 )
10 al
tau( 10) = ( 0.7500000 0.2500000
0.0000000 )
11 al
tau( 11) = ( 0.2500000 0.7500000
0.0000000 )
12 al
tau( 12) = ( 0.7500000 0.7500000
0.0000000 )
13 al
tau( 13) = ( 0.2500000 0.2500000
0.5000000 )
14 al
tau( 14) = ( 0.7500000 0.2500000
0.5000000 )
15 al
tau( 15) = ( 0.2500000 0.7500000
0.5000000 )
16 al
tau( 16) = ( 0.7500000 0.7500000
0.5000000 )
17 al
tau( 17) = ( 0.2500000 0.0000000
0.2500000 )
18 al
tau( 18) = ( 0.7500000 0.0000000
0.2500000 )
19 al
tau( 19) = ( 0.2500000 0.5000000
0.2500000 )
20 al
tau( 20) = ( 0.7500000 0.5000000
0.2500000 )
21 al
tau( 21) = ( 0.2500000 0.0000000
0.7500000 )
22 al
tau( 22) = ( 0.7500000 0.0000000
0.7500000 )
23 al
tau( 23) = ( 0.2500000 0.5000000
0.7500000 )
24 al
tau( 24) = ( 0.7500000 0.5000000
0.7500000 )
25 al
tau( 25) = ( 0.0000000 0.2500000
0.2500000 )
26 al
tau( 26) = ( 0.5000000 0.2500000
0.2500000 )
27 al
tau( 27) = ( 0.0000000 0.7500000
0.2500000 )
28 al
tau( 28) = ( 0.5000000 0.7500000
0.2500000 )
29 al
tau( 29) = ( 0.0000000 0.2500000
0.7500000 )
30 al
tau( 30) = ( 0.5000000 0.2500000
0.7500000 )
31 al
tau( 31) = ( 0.0000000 0.7500000
0.7500000 )
32 al
tau( 32) = ( 0.5000000 0.7500000
0.7500000 )
33 n
tau( 33) = ( 0.1250000 0.1250000
0.1250000 )
34 n
tau( 34) = ( 0.6250000 0.1250000
0.1250000 )
35 n
tau( 35) = ( 0.1250000 0.6250000
0.1250000 )
36 n
tau( 36) = ( 0.6250000 0.6250000
0.1250000 )
37 bi
tau( 37) = ( 0.1250000 0.1250000
0.6250000 )
38 n
tau( 38) = ( 0.6250000 0.1250000
0.6250000 )
39 n
tau( 39) = ( 0.1250000 0.6250000
0.6250000 )
40 n
tau( 40) = ( 0.6250000 0.6250000
0.6250000 )
41 n
tau( 41) = ( 0.3750000 0.3750000
0.1250000 )
42 bi
tau( 42) = ( 0.8750000 0.3750000
0.1250000 )
43 n
tau( 43) = ( 0.3750000 0.8750000
0.1250000 )
44 n
tau( 44) = ( 0.8750000 0.8750000
0.1250000 )
45 n
tau( 45) = ( 0.3750000 0.3750000
0.6250000 )
46 bi
tau( 46) = ( 0.8750000 0.3750000
0.6250000 )
47 n
tau( 47) = ( 0.3750000 0.8750000
0.6250000 )
48 n
tau( 48) = ( 0.8750000 0.8750000
0.6250000 )
49 n
tau( 49) = ( 0.3750000 0.1250000
0.3750000 )
50 n
tau( 50) = ( 0.8750000 0.1250000
0.3750000 )
51 bi
tau( 51) = ( 0.3750000 0.6250000
0.3750000 )
52 n
tau( 52) = ( 0.8750000 0.6250000
0.3750000 )
53 n
tau( 53) = ( 0.3750000 0.1250000
0.8750000 )
54 n
tau( 54) = ( 0.8750000 0.1250000
0.8750000 )
55 n
tau( 55) = ( 0.3750000 0.6250000
0.8750000 )
56 n
tau( 56) = ( 0.8750000 0.6250000
0.8750000 )
57 bi
tau( 57) = ( 0.1250000 0.3750000
0.3750000 )
58 n
tau( 58) = ( 0.6250000 0.3750000
0.3750000 )
59 n
tau( 59) = ( 0.1250000 0.8750000
0.3750000 )
60 bi
tau( 60) = ( 0.6250000 0.8750000
0.3750000 )
61 n
tau( 61) = ( 0.1250000 0.3750000
0.8750000 )
62 n
tau( 62) = ( 0.6250000 0.3750000
0.8750000 )
63 n
tau( 63) = ( 0.1250000 0.8750000
0.8750000 )
64 n
tau( 64) = ( 0.6250000 0.8750000
0.8750000 )
number of k points= 85
cart. coord. in units 2pi/alat
k( 1) = (
0.5000000 0.5000000 0.5000000), wk = 0.0086580
k( 2) = (
0.4000000 0.4000000 0.4000000), wk = 0.0043290
k( 3) = (
0.3000000 0.3000000 0.3000000), wk = 0.0064935
k( 4) = (
0.2000000 0.2000000 0.2000000), wk = 0.0086580
k( 5) = (
0.1000000 0.1000000 0.1000000), wk = 0.0108225
k( 6) = (
0.0000000 0.0000000 0.0000000), wk = 0.0519481
k( 7) = (
0.0000000 0.0000000 0.1000000), wk = 0.0202020
k( 8) = (
0.0000000 0.0000000 0.2000000), wk = 0.0230880
k( 9) = (
0.0000000 0.0000000 0.3000000), wk = 0.0259740
k( 10) = (
0.0000000 0.0000000 0.4000000), wk = 0.0288600
k( 11) = (
0.0000000 0.0000000 0.5000000), wk = 0.0317460
k( 12) = (
0.0000000 0.1000000 0.5000000), wk = 0.0173160
k( 13) = (
0.0000000 0.2000000 0.5000000), wk = 0.0187590
k( 14) = (
0.0000000 0.3000000 0.5000000), wk = 0.0202020
k( 15) = (
0.0000000 0.4000000 0.5000000), wk = 0.0216450
k( 16) = (
0.0000000 0.5000000 0.5000000), wk = 0.0461760
k( 17) = (
0.0000000 0.4000000 0.4000000), wk = 0.0245310
k( 18) = (
0.0000000 0.3000000 0.3000000), wk = 0.0259740
k( 19) = (
0.0000000 0.2000000 0.2000000), wk = 0.0274170
k( 20) = (
0.0000000 0.1000000 0.1000000), wk = 0.0288600
k( 21) = (
0.0000000 0.0000000 0.0000000), wk = 0.1818182
k( 22)
= ( -0.4000000 -0.4000000
0.4000000), wk = 0.0043290
k( 23) = (
-0.4000000 0.4000000 -0.4000000), wk = 0.0043290
k( 24) = (
0.4000000 -0.4000000 -0.4000000), wk = 0.0043290
k( 25) = (
-0.3000000 -0.3000000 0.3000000), wk = 0.0064935
k( 26) = (
-0.3000000 0.3000000 -0.3000000), wk = 0.0064935
k( 27) = (
0.3000000 -0.3000000 -0.3000000), wk = 0.0064935
k( 28) = (
-0.2000000 -0.2000000 0.2000000), wk = 0.0086580
k( 29) = (
-0.2000000 0.2000000 -0.2000000), wk = 0.0086580
k( 30) = (
0.2000000 -0.2000000 -0.2000000), wk = 0.0086580
k( 31) = (
-0.1000000 -0.1000000 0.1000000), wk = 0.0108225
k( 32) = (
-0.1000000 0.1000000 -0.1000000), wk = 0.0108225
k( 33) = (
0.1000000 -0.1000000 -0.1000000), wk = 0.0108225
k( 34) = (
0.1000000 0.0000000 0.0000000), wk = 0.0202020
k( 35) = (
0.0000000 0.1000000 0.0000000), wk = 0.0202020
k( 36) = (
0.2000000 0.0000000 0.0000000), wk = 0.0230880
k( 37) = (
0.0000000 0.2000000 0.0000000), wk = 0.0230880
k( 38) = (
0.3000000 0.0000000 0.0000000), wk = 0.0259740
k( 39) = (
0.0000000 0.3000000 0.0000000), wk = 0.0259740
k( 40) = (
0.4000000 0.0000000 0.0000000), wk = 0.0288600
k( 41) = (
0.0000000 0.4000000 0.0000000), wk = 0.0288600
k( 42) = (
0.5000000 0.0000000 0.0000000), wk = 0.0317460
k( 43) = (
0.0000000 0.5000000 0.0000000), wk = 0.0317460
k( 44) = (
0.1000000 0.0000000 -0.5000000), wk = 0.0173160
k( 45) = (
0.5000000 -0.1000000 0.0000000), wk = 0.0173160
k( 46) = (
0.0000000 0.5000000 0.1000000), wk = 0.0173160
k( 47) = (
0.1000000 0.5000000 0.0000000), wk = 0.0173160
k( 48) = (
0.5000000 0.0000000 0.1000000), wk = 0.0173160
k(
49) = ( 0.2000000 0.0000000
-0.5000000), wk = 0.0187590
k( 50) = (
0.5000000 -0.2000000 0.0000000), wk = 0.0187590
k( 51) = (
0.0000000 0.5000000 0.2000000), wk = 0.0187590
k( 52) = (
0.2000000 0.5000000 0.0000000), wk = 0.0187590
k( 53) = (
0.5000000 0.0000000 0.2000000), wk = 0.0187590
k( 54) = (
0.3000000 0.0000000 -0.5000000), wk = 0.0202020
k( 55) = (
0.5000000 -0.3000000 0.0000000), wk = 0.0202020
k( 56) = (
0.0000000 0.5000000 0.3000000), wk = 0.0202020
k( 57) = (
0.3000000 0.5000000 0.0000000), wk = 0.0202020
k( 58) = (
0.5000000 0.0000000 0.3000000), wk = 0.0202020
k( 59) = (
0.4000000 0.0000000 -0.5000000), wk = 0.0216450
k( 60) = (
0.5000000 -0.4000000 0.0000000), wk = 0.0216450
k( 61) = (
0.0000000 0.5000000 0.4000000), wk = 0.0216450
k( 62) = (
0.4000000 0.5000000 0.0000000), wk = 0.0216450
k( 63) = (
0.5000000 0.0000000 0.4000000), wk = 0.0216450
k( 64) = (
0.5000000 0.0000000 -0.5000000), wk = 0.0461760
k( 65) = (
0.5000000 -0.5000000 0.0000000), wk = 0.0461760
k( 66) = (
0.0000000 -0.4000000 0.4000000), wk = 0.0245310
k( 67) = (
0.4000000 0.0000000 -0.4000000), wk = 0.0245310
k( 68) = (
-0.4000000 0.0000000 -0.4000000), wk = 0.0245310
k( 69) = (
0.4000000 -0.4000000 0.0000000), wk = 0.0245310
k( 70) = (
-0.4000000 -0.4000000 0.0000000), wk = 0.0245310
k( 71) = (
0.0000000 -0.3000000 0.3000000), wk = 0.0259740
k( 72) = (
0.3000000 0.0000000 -0.3000000), wk = 0.0259740
k( 73) = (
-0.3000000 0.0000000 -0.3000000), wk = 0.0259740
k( 74) = (
0.3000000 -0.3000000 0.0000000), wk = 0.0259740
k( 75) = (
-0.3000000 -0.3000000 0.0000000), wk = 0.0259740
k( 76) = (
0.0000000 -0.2000000 0.2000000), wk = 0.0274170
k( 77) = (
0.2000000 0.0000000 -0.2000000), wk = 0.0274170
k( 78) = (
-0.2000000 0.0000000 -0.2000000), wk = 0.0274170
k( 79) = (
0.2000000 -0.2000000 0.0000000), wk = 0.0274170
k( 80) = (
-0.2000000 -0.2000000 0.0000000), wk = 0.0274170
k( 81) = (
0.0000000 -0.1000000 0.1000000), wk = 0.0288600
k( 82) = (
0.1000000 0.0000000 -0.1000000), wk = 0.0288600
k( 83) = (
-0.1000000 0.0000000 -0.1000000), wk = 0.0288600
k( 84) = (
0.1000000 -0.1000000 0.0000000), wk = 0.0288600
k( 85) = (
-0.1000000 -0.1000000 0.0000000), wk = 0.0288600
G cutoff =
1387.0870 ( 216775 G-vectors) FFT grid: ( 75, 75, 75)
Largest
allocated arrays est. size (Mb) dimensions
Kohn-Sham
Wavefunctions 66.19 Mb (
27112, 160)
NL
pseudopotentials 423.63 Mb ( 27112,1024)
Each
V/rho on FFT grid 6.44 Mb ( 421875)
Each
G-vector array 1.65 Mb ( 216775)
G-vector
shells 0.01 Mb (
1160)
Largest
temporary arrays est. size (Mb) dimensions
Auxiliary
wavefunctions 264.77 Mb (
27112, 640)
Each
subspace H/S matrix 6.25 Mb (
640, 640)
Each
<psi_i|beta_j> matrix 2.50
Mb (
1024, 160)
Check:
negative/imaginary core charge= -0.000006 0.000000
The
potential is recalculated from file :
/home/test/tp/815-28.save/charge-density.dat
Starting
wfc are 1024 atomic wfcs
total cpu
time spent up to now is 3.68 secs
per-process
dynamical memory: 587.2 Mb
Band
Structure Calculation© 2013 M
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