[Pw_forum] Re: from Srijan

[Srijan Kumar Saha]

  Respected Sir,

  Thank you for your kind reply.

  But  I'm unable to find out what should I change to get a good
convergence. I have
  used the pseudopotential given in pwscf website only.
  Here is my input file:

 &control
    calculation='scf'
    restart_mode='from_scratch',
    prefix='LaMnO3',
    pseudo_dir = '/home/srijan/pseudo/',
    outdir='/home/srijan/srijan/lamno3/tmp/'
    tstress = .true.
    tprnfor = .true.
 /
 &system
    ibrav=  1,  celldm(1) =14.8,
    nat= 5, ntyp= 3,
    ecutwfc =30.0,
    ecutrho=150.0,
    occupations='smearing',
    smearing='methfessel-paxton',
    degauss=0.03
    nbnd=55,
/
&electrons
conv_thr=1.0d-6,
mixing_beta=0.4,

 /
ATOMIC_SPECIES
 La  138.91  La.pbe-nsp-van.UPF
 Mn   54.93  Mn.pbe-sp-van.UPF
 O    16.00  O.pbe-van_bm.UPF
ATOMIC_POSITIONS
 Mn       0.000     0.000    0.000
 La       0.500     0.500    0.500
 O        0.000     0.500    0.500
 O        0.500     0.500    0.000
 O        0.500     0.000    0.500
K_POINTS {automatic}
 4 4 4  0 0 0



  I want to know why my program is converging> for < 4.1 angstrom but
not>    for > 4.1 angstrom (even after 100 iterations)?????????  Why 4.1>
angstrom is so sensitive???

The problem is only with the new verson 3.1.1 but the program is converging
at verson 2.0.



The another problem I'm facing with the el ph calculation.

 running the scf calculation with dense k-point grid...2
  done
  running the scf calculation...2
  done
  running the el-ph calculation...2
  done
  running q2r...forrtl: severe (24): end-of-file during read, unit 5, file
stdin
Image              PC        Routine            Line        Source
q2r.x              083220B2  Unknown               Unknown  Unknown
q2r.x              08320605  Unknown               Unknown  Unknown
q2r.x              08300D3D  Unknown               Unknown  Unknown
q2r.x              082CAA2E  Unknown               Unknown  Unknown
q2r.x              082CA75E  Unknown               Unknown  Unknown
q2r.x              082DEFC8  Unknown               Unknown  Unknown
q2r.x              0804D811  Unknown               Unknown  Unknown
q2r.x              0804D3D5  Unknown               Unknown  Unknown
libc.so.6          00BB0E23  Unknown               Unknown  Unknown
q2r.x              0804D311  Unknown               Unknown  Unknown
  done
  running matdyn for frequency calculation...forrtl: No such file or
directory
forrtl: severe (29): file not found,

Looking forward to your soonest reply.

With best regards,
Srijan
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