[Pw_forum] Error in routine read_namelists (17): reading namelist system

[Bertrand SITAMTZE]

Dear Okoye,

I think your problem is with 'ecutrho = 10*ecutwfc'
If you want 10*8, just write 'ecutrho =80'. By the way, check whether you need ecutrho > 4*ecutwfc or not!

Best,

******CURRENT ADDRESS
B. SITAMTZE YOUMBI
IMMM, Université du Maine
Le Mans, France
Tél: +33 6 67 61 52 15
****************************************


________________________________
 De : Chukwuemeka Okoye <okoyecmi at yahoo.com>
À : "pw_forum at pwscf.org" <pw_forum at pwscf.org> 
Envoyé le : Lundi 14 octobre 2013 15h08
Objet : [Pw_forum] Error in routine read_namelists (17): reading namelist	system
 


Dear Users, 

Please find below the input file that generated the above error. 


I need your suggestion(s) on the possible problem(s)

Thanks

&CONTROL
    calculation='scf'
    restart_mode='from_scratch',
    !pseudo_dir='directory where pseudopotentials
 are stored/',
    !outdir='directory where large files are written/'
    tstress = .true.
    tprnfor = .true.
    pseudo_dir='/home/okoye/espresso-5.0.2/pseudo',
    outdir='./tmp'
    prefix='w',
 /
 &SYSTEM    
    ibrav=3, 
    celldm(1)=5.9806,
    nat=1,
    ntyp=1,
    occupations='smearing',
    degauss=0.02,
    smearing='mp',
    ecutwfc = 8,
    ecutrho = 10*ecutwfc
 /
 &ELECTRONS
    diagonalization = 'david',
    mixing_mode = 'plain',
    conv_thr =  1.0d-8,
    mixing_beta = 0.7,
 /
ATOMIC_SPECIES
 W 183.85
 W.pbe-nsp-van.UPF
ATOMIC_POSITIONS
 W 0.00 0.00 0.00
K_POINTS automatic
 12 12 12 1 1 1

Okoye

 
=========


Chukwuemeka M I Okoye
Department of Physics and Astronomy,
University of Nigeria, 
Nsukka. 
Enugu State,
NIGERIA.
Phone: +234-7038766990
+234-8053310658
E-mail: okoyecmi at yahoo.com, cmi.okoye at unn.edu.ng

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