[Pw_forum] error in q2r.out
wangjunjie1981_0
wangjunjie1981_0 at 163.com
Thu Mar 1 09:12:09 CET 2007
Dear stefano
I have checked my files ,my qpoints list including Gamma point in scf calculation is 13 ,but the number of qpoints including Gamma point generated by kpoints.x is 12. Is this problem? symmetry operations in scf calculations is 12.digits of atomic coordinates is always 9 . in addition, I don't know whether symmetry of bravais lattice generated by kpoints.x is in info file. if it is in info file the symmetry of bravais lattice is 24 .
at last , you say what truncation in the number of digits is and how to control it . with the input data truncation in the number of digits can be modified. Thank you very much .
the info file is
crystal axis:
( 1.0000 0.0000 0.0000)
(-0.5000 0.8660 0.0000)
( 0.0000 0.0000 1.0680)
reciprocal axis:
( 1.0000 0.5774 0.0000)
( 0.0000 1.1547 0.0000)
( 0.0000 0.0000 0.9363)
Omega (in a^3 units) = 0.9249133991910384
24 symmetry operations
1 0 0 -1 0 0 -1 0 0 1 0 0 1 1 0 0 -1 0
0 1 0 0 -1 0 1 1 0 -1 -1 0 -1 0 0 1 1 0
0 0 1 0 0 1 0 0 -1 0 0 -1 0 0 1 0 0 1
0 1 0 -1 -1 0 0 -1 0 1 1 0 -1 -1 0 0 1 0
-1 -1 0 1 0 0 -1 0 0 0 -1 0 0 1 0 1 0 0
0 0 1 0 0 1 0 0 -1 0 0 -1 0 0 -1 0 0 -1
-1 0 0 1 0 0 1 0 0 -1 0 0 -1 -1 0 0 1 0
0 -1 0 0 1 0 -1 -1 0 1 1 0 1 0 0 -1 -1 0
0 0 -1 0 0 -1 0 0 1 0 0 1 0 0 -1 0 0 -1
0 -1 0 1 1 0 0 1 0 -1 -1 0 1 1 0 0 -1 0
1 1 0 -1 0 0 1 0 0 0 1 0 0 -1 0 -1 0 0
0 0 -1 0 0 -1 0 0 1 0 0 1 0 0 1 0 0 1
k( 1)=( 0 0 0 ) --- weight= 1 |folds in point # 0
k( 2)=( 1 0 0 ) --- weight= 6 |folds in point # 0
k( 3)=( 2 0 0 ) --- weight= 3 |folds in point # 0
k( 6)=( 1 1 0 ) --- weight= 6 |folds in point # 0
k( 17)=( 0 0 1 ) --- weight= 2 |folds in point # 0
k( 18)=( 1 0 1 ) --- weight= 12 |folds in point # 0
k( 19)=( 2 0 1 ) --- weight= 6 |folds in point # 0
k( 22)=( 1 1 1 ) --- weight= 12 |folds in point # 0
k( 33)=( 0 0 2 ) --- weight= 1 |folds in point # 0
k( 34)=( 1 0 2 ) --- weight= 6 |folds in point # 0
k( 35)=( 2 0 2 ) --- weight= 3 |folds in point # 0
k( 38)=( 1 1 2 ) --- weight= 6 |folds in point # 0
the scf file is
Program PWSCF v.2.1.5 starts ...
Today is 28Feb2007 at 22:23: 1
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx =10 npk =40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
bravais-lattice index = 4
lattice parameter (a_0) = 6.6736 a.u.
unit-cell volume = 274.9038 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 2
kinetic-energy cutoff = 110.0000 Ry
charge density cutoff = 400.0000 Ry
convergence threshold = 1.0E-08
beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW NOGX NOGC (1400)
iswitch = 0
celldm(1)= 6.673595 celldm(2)= 0.000000 celldm(3)= 1.067998
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 1.067998 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.000000 0.577350 0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 0.000000 0.936331 )
PSEUDO 1 is Li zval = 1.0 lmax= 1 lloc= 0
(in numerical form: 433 grid points, xmin = 0.00, dx = 0.0000)
PSEUDO 2 is N zval = 5.0 lmax= 1 lloc= 0
(in numerical form: 467 grid points, xmin = 0.00, dx = 0.0000)
atomic species valence mass pseudopotential
Li 1.00 6.94120 Li( 1.00)
N 5.00 14.00670 N ( 1.00)
12 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 Li tau( 1) = ( 0.0000000 0.0000000 0.5339992 )
2 Li tau( 2) = ( 0.0000000 0.5773503 0.0235199 )
3 Li tau( 3) = ( 0.5000000 0.2886751 -0.0235199 )
4 N tau( 4) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 13
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.0000000 0.2340828), wk = 0.0625000
k( 3) = ( 0.0000000 0.0000000 -0.4681655), wk = 0.0312500
k( 4) = ( 0.0000000 0.2886751 0.0000000), wk = 0.1875000
k( 5) = ( 0.0000000 0.2886751 0.2340828), wk = 0.1875000
k( 6) = ( 0.0000000 0.2886751 -0.4681655), wk = 0.1875000
k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0937500
k( 8) = ( 0.0000000 -0.5773503 0.2340828), wk = 0.1875000
k( 9) = ( 0.0000000 -0.5773503 -0.4681655), wk = 0.0937500
k( 10) = ( 0.2500000 0.4330127 0.0000000), wk = 0.1875000
k( 11) = ( 0.2500000 0.4330127 0.2340828), wk = 0.3750000
k( 12) = ( 0.2500000 0.4330127 -0.4681655), wk = 0.1875000
k( 13) = ( 0.0000000 -0.2886751 0.2340828), wk = 0.1875000
G cutoff = 451.2529 ( 37053 G-vectors) FFT grid: ( 45, 45, 48)
nbndx = 16 nbnd = 4 natomwfc = 36 npwx = 5380
nelec = 8.00 nkb = 16 ngl = 1708
the file generate by kpoints.x
12
1 0.0000000 0.0000000 0.0000000 1.00
2 0.2500000 0.1443376 0.0000000 6.00
3 0.5000000 0.2886751 0.0000000 3.00
4 0.2500000 0.4330127 0.0000000 6.00
5 0.0000000 0.0000000 0.2340828 2.00
6 0.2500000 0.1443376 0.2340828 12.00
7 0.5000000 0.2886751 0.2340828 6.00
8 0.2500000 0.4330127 0.2340828 12.00
9 0.0000000 0.0000000 0.4681655 1.00
10 0.2500000 0.1443376 0.4681655 6.00
11 0.5000000 0.2886751 0.4681655 3.00
12 0.2500000 0.4330127 0.4681655 6.00
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