[Pw_forum] Reg: Tc value for particular degauss values

[Peram sreenivasa reddy]

Dear Lorenzo,

I used the two input options. But the calculations are crashed.


I am giving the input file below.


cat > $NAME.scf.fit.in << EOF
 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='$NAME',
    verbosity = 'high',
    pseudo_dir = '/home/pseudo',
    outdir='./tmp/'
 /
 &system
    ibrav=  1, celldm(1) =9.802013, nat=8, ntyp=2,
    nbnd=70,
    ecutwfc =80.0,
    ecutrho =320.0
    occupations = 'smearing',
    smearing = 'gaussian',
    degauss = 0.08,
    la2F = .true.,
 /
 &electrons
    diagonalization='david'
    mixing_mode = 'plain'
    mixing_beta = 0.7
    conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
Nb 92.906    Nb.pbe-mt_fhi.UPF
Al 26.982    Al.pbe-mt_fhi.UPF
ATOMIC_POSITIONS
Nb 0.25 0.00 0.50
Nb 0.75 0.00 0.50
Nb 0.50 0.75 0.00
Nb 0.50 0.25 0.00
Nb 0.00 0.50 0.75
Nb 0.00 0.50 0.25
Al 0.00 0.00 0.00
Al 0.50 0.50 0.50

K_POINTS {automatic}
8 8 8 0 0 0
EOF

/opt/intel/impi/3.2.1/bin64/mpiexec -machinefile $PBS_NODEFILE -np 32
/home/gvacrc/espresso-4.3.2/bin/pw.x < $NAME.scf.fit.in > $NAME.scf.fit.out


#SCF at k-mesh good enough for phonos

cat > $NAME.scf.in << EOF
 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='$NAME',
    verbosity = 'high',
    pseudo_dir = '/home/pseudo',
    outdir='./tmp/'
 /
 &system
    ibrav=  1, celldm(1) =9.802013, nat=8, ntyp=2,
    nbnd=70,
    ecutwfc =80.0,
    ecutrho =320.0
    occupations = 'smearing',
    smearing = 'gaussian',
 degauss = 0.08,
 /
 &electrons
    diagonalization='david'
    mixing_mode = 'plain'
    mixing_beta = 0.7
    conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
Nb 92.906    Nb.pbe-mt_fhi.UPF
Al 26.982    Al.pbe-mt_fhi.UPF
ATOMIC_POSITIONS
Nb 0.25 0.00 0.50
Nb 0.75 0.00 0.50
Nb 0.50 0.75 0.00
Nb 0.50 0.25 0.00
Nb 0.00 0.50 0.75
Nb 0.00 0.50 0.25
Al 0.00 0.00 0.00
Al 0.50 0.50 0.50
K_POINTS {automatic}
4 4 4 0 0 0
EOF
/opt/intel/impi/3.2.1/bin64/mpiexec -machinefile $PBS_NODEFILE -np 32
/home/gvacrc/espresso-4.3.2/bin/pw.x < $NAME.scf.in > $NAME.scf.out

#phonons at Gamma
cat > $NAME.elph.in << EOF

 &inputph
  tr2_ph=1.0d-16,
  prefix='$NAME',
  fildvscf='Nb3Al',
  el_ph_sigma=0.01------
  el_ph_nsigma=80,------ options given by you.
  amass(1)=92.906,
  amass(2)=26.982,
  alpha_mix(1)=0.1,
  outdir='./tmp/',
  fildyn='$NAME.dyn',
  elph=.true.,
  trans=.true.,
  ldisp=.true.
  nq1=2, nq2=2, nq3=2
/
EOF

help me in this case.

17,18


On Sat, Jan 4, 2014 at 11:50 AM, Peram sreenivasa reddy <
peramsreenivas at gmail.com> wrote:

> Dear Lorenzo,
>
> Thank you very much for your replay.
>
> As you told if i include the two options in my input file/script file can
> i get the values up to 0.08.
>
>
> Thanking you ...
>
>
>
> On Fri, Jan 3, 2014 at 11:05 PM, Lorenzo Paulatto <
> lorenzo.paulatto at impmc.upmc.fr> wrote:
>
>> Dear Param,
>> the electron phonon calculation does not use the vale of sigma from the
>> electronic caculation, but a series of values that you specify in the
>> phonon input.
>>
>> I'm not sure if these variables are documented, if they are not, use e.g.:
>>
>>      el_ph_sigma=0.01,
>>      el_ph_nsigma=50,
>>
>> Which means 50 values of smearing from 0.01Ry to 50*0.01 Ry = 0.5 Ry
>>
>>
>> cheers
>> --
>> Dr. Lorenzo Paulatto
>> IdR @ IMPMC -- CNRS & Université Paris 6
>> phone:+33 (0)1 44275 084 / skype: paulatz
>> www:  http://www-int.impmc.upmc.fr/~paulatto/
>> mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 5
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140104/c427b52c/attachment.html>