[Pw_forum] vc-relax

Aa Bb dihi6213 at gmail.com
Mon Oct 17 08:20:15 CEST 2016


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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