[Pw_forum] reading_namelist error #19

Elie M elie.moujaes at hotmail.co.uk
Wed Aug 8 16:18:46 CEST 2012


Hello all,
I am trying to relax a structure with 8 atoms (5 carbons and three hydrogens) but a few seconds after execution, the code stops with the error:
reading_namelist error # 19namelist system
which means there is an error in the SYSTEM part. However I checked it several times and could not spot any errors. Any help please?
&control    prefix='structure',    calculation='vc-relax',    restart_mode='from_scratch',    tstress=.true.,    tprnfor=.true.,    verbosity='high',    pseudo_dir = '/home_cluster/fis718/eliemouj/espresso-4.3.2/pseudo',    outdir='/home_cluster/fis718/eliemouj/espresso-4.3.2/Graphyne/GRAPHYNEDIR',           / &system        ibrav= 0, celldm(1)= 9.008277, nat=8, ntyp= 2, ecutwfc =32, ecutrho=288,occupations='smearing', smearing='mv',degauss=0.02
/ &electrons    conv_thr=1.D-7,         mixing_beta=0.3D0,    mixing_mode='local-TF',    diago_david_ndim=2,     
N.B: I have realised that when celldm(1) (9.008277 Bohrs) option is removed, I do not get this particular error again.
Thank you
Elie Mouyt University of NottinghamNG7 2RD UK  		 	   		  
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