[Pw_forum] Error in routine diropn

2016-09-08 Thread mohammadreza hosseini 
Dear All

I performed relax calculations on a nanotube finally after obtain final 
coordinates i see below error. What is the problem? Are these final 
coordinates reliable ? Or I should change something.

""
 lsda relaxation :  a final configuration with zero
absolute magnetization has been found



..
Error in routine diropn (10):
 can't open a connected unit
stopping ...

""
Best___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

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

2015-11-03 Thread Paolo Giannozzi 
On Mon, Nov 2, 2015 at 7:32 PM, Sohail Ahmad 
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  -0.0001  -0.0001   -112.69 -0.00 -0.00
  -0.0001  -0.00076607  -0.0001 -0.00   -112.69 -0.00
  -0.0001  -0.0001  -0.00076607 -0.00 -0.00   -112.69

Begin final coordinates

ATOMIC_POSITIONS (angstrom)
Sc  -0.022419419  -0.022419419  -0.022419419
N2.272919419   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   16.0

 %%
 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  0.00  0.00  0.00
N   2.250500  2.250500  2.250500
K_POINTS AUTOMATIC
8 8 8 1 1 1

---
SOHAIL AHMAD
King Khalid University
Saudi Arabia


___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum



-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

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

2015-11-02 Thread Sohail Ahmad 
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  -0.0001  -0.0001   -112.69 -0.00 -0.00
  -0.0001  -0.00076607  -0.0001 -0.00   -112.69 -0.00
  -0.0001  -0.0001  -0.00076607 -0.00 -0.00   -112.69

Begin final coordinates

ATOMIC_POSITIONS (angstrom)
Sc  -0.022419419  -0.022419419  -0.022419419
N2.272919419   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   16.0

 %%
 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  0.00  0.00  0.00
N   2.250500  2.250500  2.250500
K_POINTS AUTOMATIC
8 8 8 1 1 1

---
SOHAIL AHMAD
King Khalid University
Saudi Arabia


___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum