[Pw_forum] Error in routine diropn (10):can't open a connected unit

[Paolo Giannozzi]

On Mon, Nov 2, 2015 at 7:32 PM, Sohail Ahmad <sohailphysics at yahoo.co.in>
wrote:

Please provide an easy solution
>

yes sir, at your orders! it works for me, so there is no problem and no
need for a solution.

Too simple? ignore the error: the final result is anyway nonmagnetic.

P.


---------------------------------------------------------------------------------------------------

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


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-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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