[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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