[Pw_forum] vc-relax

[Amer Hamzaoui]

this problem is related to 'vdW-DF'
your kernel table should be generated with a larger number of radial points.
================
Amer Hamzaoui
Department of physics - UFAS - Algeria
================ 

    Le Lundi 17 octobre 2016 7h21, Aa Bb <dihi6213 at gmail.com> a écrit :
 

 dear all
I am trying to do vc-relax calculations but i got this error.

    task #        2
    from interpolate kernel : error #        1
    k value requested is out of range


input file is listed below

 &CONTROL
                calculation = 'vc-relax' ,
                restart_mode = 'from_scratch' ,
                etot_conv_thr = 1.0E-6  ,
              forc_conv_thr = 1.0D-6 ,
              outdir=    '/home/mahdi/Desktop/esp/vdw/out',
              pseudo_dir = '/home/mahdi/Desktop/esp/vdw/ps',
                tprnfor  = .true.
                tstress = .true.
/
 &SYSTEM
                      ibrav = 4,
                      celldm(1) = 9.459 ,
                      celldm(3) = 3.99 ,
                        nbnd = 40,
                      nat = 14,
                      ntyp = 2,
                    ecutwfc = 70,
                    ecutrho = 700 ,

    input_dft          = 'vdW-DF'

/
 &ELECTRONS
                  conv_thr = 1.D-6 ,
/
&IONS
                ion_dynamics= 'bfgs',

/
/
 &CELL
  cell_dynamics = 'bfgs' ,
  cell_factor = 5,
 /
ATOMIC_SPECIES


C    12.0107    C.pbe-hgh.UPF,
N    14.00674  N.pbe-hgh.UPF,
ATOMIC_POSITIONS (angstrom)

C      2.5028  0.0    7.5
N      1.2514  0.7225  7.5
N      3.7542  0.7225  7.5
C      1.2514  2.1675  7.5
N      0.0      2.89    7.5
N      2.5028  2.89    7.5
C      3.7542  2.1675  7.5
C      2.5028  1.4449  4.24
N      1.2514  2.1674  4.24
N      3.7542  2.1674  4.24
C      1.2514  3.6123  4.24
N      0.0      4.3349  4.24
N      2.5028  4.3349  4.24
C      3.7542  3.6123  4.24
K_POINTS {automatic}
5 5 2  0  0  0


It would be really helpful to me if I could get some help in this issue



Thanks and Regards,
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