[Pw_forum] q2r.x error

[Axel Kohlmeyer]

On Fri, 29 Feb 2008, Li yan-ling wrote:

YL> Dear all users,
YL>   Thanks the answer. Now I want to know which program results in the
YL> output data possessing the stars (**) in "a2Fq2r.5*" file. What is the
YL> nature of this case?

the fact that you (literally) see stars means that the number 
computed cannot be written into the digits reserved for it.
it can be either a very large number or an illegal "number". i.e.
result of taking the square root of a negative number, division
by zero or something similar.

YL>   I checked the input file, I think it's right. The input files is as
YL> follows.

well this could be a case of "weird atom, gotta check 
the pseudopotential". do you have any information of
the origin of the Re potential?

cheers,
   axel.


YL> ---------------------------------
YL> ### scf.fit.in ###
YL> 
YL>  &control
YL>     calculation='scf'
YL>     restart_mode='from_scratch'
YL>     pseudo_dir = '../',
YL>     outdir='./tmp/'
YL>     prefix='ren'
YL>  /
YL>  &system
YL>     ibrav= 4, a = 2.7435, c = 5.7985,nat= 4, ntyp= 2,nbnd =32,
YL>     ecutwfc =32.0, ecutrho = 400.0,
YL> occupations='smearing',smearing='methfessel-paxton',
YL>     degauss=0.03,la2F=.true.,
YL>  /
YL>  &electrons
YL>     conv_thr = 1.0d-10
YL>     mixing_beta = 0.5
YL>  /
YL> ATOMIC_SPECIES
YL>  Re  186.207 Re.pw91-n-van.UPF
YL>  N   14.0067 N.pw91-van_ak.UPF
YL> ATOMIC_POSITIONS crystal
YL>  Re 0.00  0.00  0.00
YL>  Re 0.00  0.00  0.50
YL>  N  0.333333333 0.666666666 0.25
YL>  N  0.666666666 0.333333333 0.75
YL> K_POINTS {automatic}
YL>  36 36 16 0 0 0
YL> 
YL> ###scf.in####
YL>  &control
YL>     calculation='scf'
YL>     restart_mode='from_scratch'
YL>     pseudo_dir = '../',
YL>     outdir='./tmp/'
YL>     prefix='ren'
YL>  /
YL>  &system
YL>     ibrav= 4, a = 2.7435, c = 5.7985,nat= 4, ntyp= 2,nbnd=32,
YL>     ecutwfc =32.0,ecutrho = 400.0,
YL> occupations='smearing',smearing='methfessel-paxton',
YL>     degauss=0.03,
YL>  /
YL>  &electrons
YL>     conv_thr = 1.0d-10
YL>     mixing_beta = 0.5
YL>  /
YL> ATOMIC_SPECIES
YL>  Re 186.207 Re.pw91-n-van.UPF
YL>  N  14.0067 N.pw91-van_ak.UPF
YL> ATOMIC_POSITIONS crystal
YL>  Re 0.00  0.00  0.00
YL>  Re 0.00  0.00  0.50
YL>  N  0.333333333  0.666666666  0.25
YL>  N  0.666666666  0.333333333  0.75
YL> K_POINTS {automatic}
YL>  16 16 8 0 0 0
YL> 
YL> ####ph.in####
YL> Electron-phonon coefficients for ReN
YL> &inputph
YL> tr2_ph=1.0d-13,
YL> prefix='ren',
YL> fildvscf='rendv',
YL> amass(1)=186.207,amass(2)=14.0067,
YL> outdir='./tmp/',
YL> fildyn='ren.dyn',
YL> elph=.true.,
YL> trans=.true.,
YL> ldisp=.true.
YL> nq1=4,nq2=4,nq3=2
YL> /
YL> 
YL> #####q2r.in####
YL>  &input
YL> zasr='simple',
YL> fildyn='ren.dyn',
YL> flfrc='ren442.fc',
YL> la2F=.true.
YL> /
YL> ---------------------------------------------
YL>   The system studied have the NiAs symmetry with the P63/mmc spacegroup.
YL> If you can tell me the answer, it's my pleasure.
YL> 
YL>   Thanks in advance.
YL> 
YL> Yanling Li.
YL> 
YL> 
YL> 
YL> 
YL> 
YL> _______________________________________________
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YL> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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If you make something idiot-proof, the universe creates a better idiot.