[Pw_forum] 回复: Re: from read_namelists : error # 17

[robinshy]

Sorry for interrupt you and maybe I'm not that professional!  Such namelists did work in my previous calculations and developed reasonable results. What puzzled me now is this lists can't work for less atoms system(organic). Could you please give me some more tips? Thank you in advance! 
2012-12-08



robinshy



发件人：Stefano Baroni
发送时间：2012-12-08 15:43
主题：Re: [Pw_forum] from read_namelists : error # 17
收件人："PWSCF Forum"<pw_forum at pwscf.org>
抄送：

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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