[Pw_forum] Error in routine diropn (10):can't open a connected unit
Sohail Ahmad
sohailphysics at yahoo.co.in
Mon Nov 2 19:32:22 CET 2015
Dear QE users
i am trying to relax ScN structure but everytime i am getting following error
Message from output and input are mentioned below
Please provide an easy solution
---------------------------------------------------------------------------------------------------
excerpts from output
-------------------------------------------------------------------------------------------------------
total stress (Ry/bohr**3) (kbar) P= -112.69
-0.00076607 -0.00000001 -0.00000001 -112.69 -0.00 -0.00
-0.00000001 -0.00076607 -0.00000001 -0.00 -112.69 -0.00
-0.00000001 -0.00000001 -0.00076607 -0.00 -0.00 -112.69
Begin final coordinates
ATOMIC_POSITIONS (angstrom)
Sc -0.022419419 -0.022419419 -0.022419419
N 2.272919419 2.272919419 2.272919419
End final coordinates
lsda relaxation : a final configuration with zero
absolute magnetization has been found
the program is checking if it is really the minimum energy structure
by performing a new scf iteration without any "electronic" history
Initial potential from superposition of free atoms
starting charge 15.99756, renormalised to 16.00000
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine diropn (10):
can't open a connected unit
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine diropn (10):
---------------------------------------------------------------------------------------------
input
&control
calculation = 'relax',
restart_mode = 'from_scratch',
prefix = 'ScN2p',
pseudo_dir = '/home/sohail/Espresso/espresso-5.0.1/pseudo',
outdir = './OUT',
tstress = .true.,
tprnfor = .true.,
etot_conv_thr = 1.0d-5,
forc_conv_thr = 1.0d-4,
/
&system
ibrav = 2, a = 4.591,
nat = 2, ntyp = 2,
ecutwfc = 250,
ecutrho = 1000,
nbnd = 15,
occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,
nspin = 2,
starting_magnetization(1) = 0.1d0,
/
&electrons
mixing_beta = 0.3,
conv_thr = 1.0d-9,
/
&ions
ion_dynamics = 'bfgs',
/
ATOMIC_SPECIES
Sc 44.956 Sc.pw91-nsp-van.UPF
N 14.007 N.pw91-van_ak.UPF
ATOMIC_POSITIONS {angstrom}
Sc 0.000000 0.000000 0.000000
N 2.250500 2.250500 2.250500
K_POINTS AUTOMATIC
8 8 8 1 1 1
-------------------------------
SOHAIL AHMAD
King Khalid University
Saudi Arabia
More information about the users
mailing list