[Pw_forum] error in q2r.out

[degironc]

please read again my previous reply.
As stated there the grid you should feed to ph.x is the one augmented by 
pw.x on the basis of the crystal symmetry.
best,
stefano

wangjunjie1981_0 wrote:

> 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
>
>
>
> ------------------------------------------------------------------------
> Ïë¼ÓÈëÂð£¿1.9ÒÚÓû§ÕýÔÚʹÓÃÍøÒ×ÓÊÏä www.126.com <http://www.126.com/>