[Pw_forum] Namelist error

Yusuf Zuntu yzunt at yahoo.com
Mon Oct 14 12:02:31 CEST 2013


Dear All,
Please help me reconcile this persistent error. I am trying to run relax calculation of 
Armchir BN nanoribbons. This error informations keeps showing.

Parallel version (MPI), running on     1 processors

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...
Reading input from standard input

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine  read_namelists (5010):
reading namelist system
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...

Below are my input parameters


&CONTROL
calculation = 'relax' ,
title      = 'abnnh44'
restart_mode = 'from_scratch' ,
prefix = 'abnnh44rlx'
outdir = '/home/...' ,
pseudo_dir = '/home/..... ,
tstress = .true. ,
tprnfor = .true. ,
/
&SYSTEM
ibrav = 8,
celldm(1) = 36.6767,
celldm(2) = 0.64424, 
celldm(3) = 1.27131,
nat = 44,
ntyp = 3,
ecutwfc = 30 ,
ecutrho = 160 , 
tot_charge = 0.0,
ccupations = 'smearing' ,
degauss = 0.02 ,
smearing = 'marzari-vanderbilt' ,
/
&ELECTRONS
conv_thr = 1.D-6 ,
mixing_beta = 0.3D0 ,
/
&IONS
ion_dynamics = 'bfgs' ,
pot_extrapolation = 'second_order' ,
wfc_extrapolation = 'second_order' ,
/
ATOMIC_SPECIES
B 10.811 B.pbe-n-van_ak.UPF
N 14.0067 N.pbe-van_ak.UPF
H 1.00794 H.pbe-van_ak.UPF
ATOMIC_POSITIONS (angstrom)
H 5.075 2.0 6.7473
H 7.975 2.0 6.7473
H 9.425 2.0 6.7473
H 12.275 2.0 6.7473
B 5.8 2.0 7.53
N 7.25 2.0 7.53
B 10.15 2.0 7.53
N 11.6 2.0 7.53
N 5.075 2.0 8.785
B 7.975 2.0 8.785
N 9.425 2.0 8.785
B 12.275 2.0 8.785
B 5.8 2.0 10.04
N 7.25 2.0 10.04
B 10.15 2.0 10.04
N 11.6 2.0 10.04
N 5.075 2.0 11.295
B 7.975 2.0 11.295
N 9.425 2.0 11.295
B 12.275 2.0 11.295
B 5.8 2.0 12.55
N 7.25 2.0 12.55
B 10.15 2.0 12.55
N 11.6 2.0 12.55
N 5.075 2.0 13.805
B 7.975 2.0 13.805
N 9.425 2.0 13.805
B 12.275 2.0 13.805
B 5.8 2.0 15.06
N 7.25 2.0 15.06
B 10.15 2.0 15.06
N 11.6 2.0 15.06
N 5.075 2.0 16.315
B 7.975 2.0 16.315
N 9.425 2.0 16.315
B 12.275 2.0 16.315
B 5.8 2.0 17.57
N 7.25 2.0 17.57
B 10.15 2.0 17.57
N 11.6 2.0 17.57
H 5.075 2.0 18.3973
H 7.975 2.0 18.3973
H 9.425 2.0 18.3973
H 12.275 2.0 18.3973 
K_POINTS automatic 
4 1 1  0 0 0 
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