[Pw_forum] from read_namelists : error # 17

[Stefano Baroni]

I've never seen hash keys used in namelists the way you do. What are they
intended for? Regards, SB - SISSA, Trieste

---
Stefano Baroni - swift message sent on the go: pardon my brevity
On Dec 8, 2012 8:00 AM, "robinshy" <robinshy at gmail.com> wrote:

> **
> **
> Dear PWscf professionals，
>      I use this software sometimes and feel it is a very powerful tool for
> structural relaxation on many cases. But
> recently , when I use it as usual to do a vc-relax, an accident mistake
> came out. I check 'system' part again and again but it
> seems that there is an obstinate error here. I'm not sure whether
> it caused by the crystal information presenting wrongly or other
> reason. Can anyone give me a help! I'm so appreciate it!
> error like this:
>
>      Program PWSCF v.4.3.1      starts on  8Dec2012 at 13:38:30
>
>      This program is part of the open-source Quantum ESPRESSO suite
>      for quantum simulation of materials; please cite
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>           URL http://www.quantum-espresso.org",
>      in publications or presentations arising from this work. More details
> at
>
> http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
>
>      Parallel version (MPI), running on     8 processors
>      R & G space division:  proc/pool =    8
>
>      Current dimensions of program PWSCF are:
>      Max number of different atomic species (ntypx) = 10
>      Max number of k-points (npk) =  40000
>      Max angular momentum in pseudopotentials (lmaxx) =  3
>      Waiting for input...
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from  read_namelists  : error #        17
>       reading namelist system
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
> The input file is :
>
> &control
>     title='PHA',
>     calculation='vc-relax',
>     restart_mode='from_scratch',
>     pseudo_dir = '/home/yhuang/QE/pseudo/',
>     outdir='/home/yhuang/QEwork/organic/PHA/strucopt',
>     prefix='PHA',
>     nstep=200,
>     tstress=.true.,
>     tprnfor=.true.,
>     etot_conv_thr=7.5D-6,
>     forc_conv_thr=8.0D-4,
> /
>  &system
>     ibrav= 0,
>     celldm(1)= 15.9871,
>    #celldm(2)= 0.893,                      #=b/a
>    #celldm(3)= 0.650,                      #=c/a
>    #celldm(4)= -0.952,                     #=cos(ab)
>    #celldm(5)= 0.0,                        #=cos(bc)
>    #celldm(6)= 0.0,                        #=cos(ac)
>     nat= 48 ,
>     ntyp= 2,
>     ecutwfc = 50.0,
>     ecutrho= 400.0,
>     input_dft= 'vdW-DF',
>     occupations= 'smearing',
>     smearing= 'gaussian',
>     degauss= 0.02,
> /
>  &electrons
>    electron_maxstep=1000,
>    conv_thr=1.D-7,
>    mixing_beta=0.7,
> /
>  &IONS
>   ion_dynamics='bfgs',
> /
>  &CELL
> cell_dynamics='bfgs',
> press=2.0D0,
> press_conv_thr=0.5D0,
> cell_factor=10.D0,
> /
> CELL_PARAMETERS (alat=15.9871)
>  0.991    0.000      -0.134
>  0.000    0.728       0.000
>  0.000    0.000       1.119
> ATOMIC_SPECIES
>  C  6.00     C.revPBE.UPF
>  H  1.00     H.revPBE.UPF
> ATOMIC_POSITIONS (crystal)
> 48 coordinates...
> K_POINTS (automatic)
> 5 7 5 0 0 0
>
>
>
>  Robin Huang
> Department of Physics , Tongji University
> No.1239, Siping Road, Shanghai, China
>
> 2012-12-08
> ------------------------------
>  robinshy
> **
>
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>
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