[Pw_forum] Error #19 MoS2 ecutoff convergence test

[GAO Zhe]

Well, the error actually is very small, please check carefully next time, since this must only due to your own careless~
in &system, to define the number of band, we use the parameter "nbnd" instead of "nband"......


--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
 

At 2012-07-10 17:09:37,"Sohail Ahmad" <sohailphysics at yahoo.co.in> wrote:

| Dear QE users

I am unable to understand the reason behind error #19
Kindly help


----
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  read_namelists  : error #        19
      reading namelist system
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
-------------------------------
#!/bin/sh

for i in 30 35 40 45 50 55 60 65
do

#j=$[$i*8]
echo " calculation ecutoff $i is running "

cat >> MoS2$i.in << EOF
 &control
  calculation = 'scf',
  restart_mode = 'from_scratch',
  prefix = 'MoS2',
  pseudo_dir = '/home/sohail/espresso-4.2.1/pseudo',
  outdir = './OUT'
 /
 &system
  ibrav = 4, celldm(1) = 5.9715031, celldm(3) = 3.89, nat = 6, ntyp = 2,
  ecutwfc = $i,
  ecutrho = 300,
  nband = 10,
  occupations = 'smearing', smearing = 'gaussian', degauss= 0.001,
  nspin = 2,
  starting_magnetization(1) = 0.5d0,
 /
 &electrons
  mixing_beta = 0.3,
  conv_thr = 1.0d-9,
 /
ATOMIC_SPECIES
Mo  95.96  Mo.pbe-paw-nh.UPF
S   32.06  S.pbe-van_bm.UPF
ATOMIC_POSITIONS {crystal}
Mo  0.33333333  0.66666667  0.25000000
Mo  0.66666667  0.33333333  0.75000000
S   0.33333333  0.66666667  0.62000000
S   0.66666667  0.33333333  0.12000000
S   0.66666667  0.33333333 -0.62000000
S   0.33333333  0.66666667 -0.12000000
K_POINTS AUTOMATIC
4 4 4 1 1 1
EOF
pw.x < MoS2$i.in> MoS2$i.out

rm -rf OUT/*

done
---------------------------------------------------
Sohail Ahmad
King Khalid University
Saudi Arabia

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