[Pw_forum] BN problem

[Eyvaz Isaev]

Hi,

Have you searched the forum archive or seen the User Guide in /Doc before 
posting your 

message?


Bests,
Eyvaz.

-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
Sweden 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
Russia, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com




________________________________
From: Bongani Ngwenya <bongani.ngwenya at gmail.com>
To: pw_forum at pwscf.org
Sent: Fri, February 11, 2011 8:20:56 AM
Subject: [Pw_forum] BN problem

Dear all,

I'm trying to do an SCF calculation in quantum espresso. The program runs for a 
few minutes and then stops, giving the following error message 


"from davcio : error #        10
     error while reading from file
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
"

The following is the input file I used:


&control
    pseudo_dir  = '.',
    calculation = 'scf',
    prefix = 'BN_5X5',
    restart_mode = 'restart',

/

&system
    ibrav =  0, 
    celldm(1) = 23.73887,
    nat =  50,
    ntyp = 2,
    ecutwfc = 38,
    ecutrho = 304,
    occupations='smearing',
    degauss=0.003,
    smearing='mp',
/

&electrons
   conv_thr = 1.D-7, 
   mixing_beta = 0.8,

/

&ions
  ion_dynamics = 'damp',
\

ATOMIC_SPECIES
B 10.811 B.pbe-n-van_ak.UPF 
N 14.007 N.pbe-van_ak.UPF

ATOMIC_POSITIONS {alat}
B 0.00000   0.00000   0.50000
N 0.11547   0.00000   0.50000
B 0.17321   0.10000   0.50000
B 0.17321  -0.10000   0.50000
N 0.28868   0.10000   0.50000
N 0.28868  -0.10000   0.50000
B 0.34641   0.00000   0.50000
B 0.34641  -0.20000   0.50000  
B 0.34641   0.20000   0.50000  
N 0.46188   0.00000   0.50000
N 0.46188   0.20000   0.50000
N 0.46188  -0.20000   0.50000
B 0.51962   0.10000   0.50000
B 0.51962  -0.10000   0.50000
B 0.51962   0.30000   0.50000 
B 0.51962  -0.30000   0.50000
N 0.63509   0.10000   0.50000
N 0.63509  -0.10000   0.50000
N 0.63509   0.30000   0.50000
N 0.63509  -0.30000   0.50000
B 0.69282   0.00000   0.50000
B 0.69282   0.20000   0.50000
B 0.69282  -0.20000   0.50000
B 0.69282   0.40000   0.50000
B 0.69282  -0.40000   0.50000
N 0.80829   0.00000   0.50000
N 0.80829   0.20000   0.50000
N 0.80829  -0.20000   0.50000
N 0.80829   0.40000   0.50000
N 0.80829  -0.40000   0.50000
B 0.86603   0.10000   0.50000
B 0.86603  -0.10000   0.50000
B 0.86603   0.30000   0.50000
B 0.86603  -0.30000   0.50000
N 0.98149   0.10000   0.50000
N 0.98149  -0.10000   0.50000
N 0.98149   0.30000   0.50000
N 0.98149  -0.30000   0.50000
B 1.03923   0.00000   0.50000
B 1.03923   0.20000   0.50000
B 1.03923  -0.20000   0.50000
N 1.15470   0.00000   0.50000
N 1.15470   0.20000   0.50000
N 1.15470  -0.20000   0.50000
B 1.21244   0.10000   0.50000   
B 1.21244  -0.10000   0.50000
N 1.32791   0.10000   0.50000   
N 1.32791  -0.10000   0.50000 
B 1.38564   0.00000   0.50000
N 1.50111   0.00000   0.50000

K_POINTS {automatic} 
10 10 1 0 0 0

CELL_PARAMETERS {hexagonal}
0.866025404  0.50000 0.00000
0.866025404 -0.50000 0.00000
0.00000      0.00000 1.94071


Please help me do a successful calculation.

Regards,

Bongani Ngwenya
Cell: 0027 84 429 5399
Office: 0027 12 420 3114
Fax: 0027 86 517 6293
bongani.ngwenya at gmail.com
mabotho at yahoo.co.uk



      
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