[Pw_forum] input name empty

Yuelin Li ylli at aps.anl.gov
Sat Feb 26 00:08:06 CET 2011


While trying to run the example acetylene.in, have the following error, please help. Yuelin li

ylli at ylliVB:~/Documents/temp$ pw.x < acetylene.in > acetylene.out
STOP 2
ylli at ylliVB:~/Documents/temp$ cat acetylene.out

     Program PWSCF v.4.3a       starts on 25Feb2011 at 17: 5:53 

     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

     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 trimcheck : error #         1
      input name empty
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%



The full acetylene.in is here 
----------------------------------
&CONTROL
  nstep        = 50,
  dt           = 10.D0,
  calculation  = "md",
  outdir       = "",
/
&SYSTEM
  nosym       = .TRUE.,
  ibrav       = 1,
  celldm(1)   = 10.D0,
  nat         = 4,
  ntyp        = 2,
  ecutwfc     = 24.0D0,
  ecutrho     = 144.0D0,
  occupations = "smearing",
  degauss     = 0.01D0,
  smearing    = "gauss",
/
&ELECTRONS
  conv_thr    = 1.D-7,
  mixing_beta = 0.5D0,
/
&IONS
  pot_extrapolation = "second_order",
  wfc_extrapolation = "second_order",
/
ATOMIC_SPECIES
H   1.0  H.US_PBE.RRKJ3.UPF
C  12.0  C.US_PBE.RRKJ3.UPF
ATOMIC_POSITIONS { bohr }
C        0.000000000   0.000000000   0.000000000  0 0 0
C        2.100000000   0.000000000   0.000000000
H       -1.600000000   0.400000000   0.000000000
H        3.600000000  -0.400000000   0.000000000
K_POINTS { gamma }


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