[Pw_forum] pbe0 problem

[ali kazempour]

 Ali Kazempour





Fritz-Haber-Institut              fax   : ++49-30-8413 4701
der Max-Planck-Gesellschaft
Faradayweg 4-6                    e-mail: kazempou at fhi-berlin.mpg.de
D-14 195 Berlin-Dahlem / German



----- Forwarded Message ----
From: ali kazempour <kazempoor2000 at yahoo.com>
To: pw <pw_forum at pwscf.org>
Sent: Tue, December 22, 2009 12:13:30 PM
Subject: pbe0 problem




 Dear all
for noncubic cell ,in EXX calculation How we can choose the nq points?
For TiO2 I used this input file but the code stop in midway without any message? and it didn't print total energy?
&control
    calculation='scf'
    restart_mode='from_scratch',
    pseudo_dir = './',
    prefix='tio2'
    outdir='/p5/batch/kazempou/'
/
 &system
                       ibrav = 6,
                   celldm(1) = 8.79,
                   celldm(3) = 0.639,
                         nat = 6,
                        ntyp = 2,
                     ecutwfc = 25 ,
                     ecutrho = 400 , input_dft='pbe0', nqx1 = 2, nqx2 = 2, nqx3 = 4,
 /
 &electrons
    diagonalization='david',
    conv_thr =  1.0d-4
    mixing_beta = 0.5,
 /
ATOMIC_SPECIES
   Ti   47.86700  ti.optgga2.fhi.UPF
    O   15.99940  o.optgga1.fhi.UPF
ATOMIC_POSITIONS crystal
Ti      0.000000000    0.000000000    0.000000000
Ti      0.500000000    0.500000000    0.500000000
O       0.305131381         0.305131381         0.000000000
O       -0.305131381   -0.305131381         0.000000000
O       0.805131381         0.194868619         0.5
O       0.194868619         0.805131381         0.5
K_POINTS automatic
2 2 4   1 1 1
------------------------------
output file






     total cpu time spent up to now is      1.60 secs

     total energy              =    -355.97704102 Ry
     Harris-Foulkes estimate   =    -355.97835356 Ry
     estimated scf accuracy    <       0.00523443 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.09E-05,  avg # of iterations =  4.0

     total cpu time spent up to now is      1.84 secs

     total energy              =    -355.97795182 Ry
     Harris-Foulkes estimate   =    -355.97903987 Ry
     estimated scf accuracy    <       0.00242696 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  5.06E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is      2.02 secs

     End of self-consistent calculation

          k = 0.2500 0.2500 0.1956 (   920 PWs)   bands (ev):

   -50.3131 -50.2750 -26.6056 -26.5256 -26.5170 -26.5064 -26.4805 -26.4632
    -9.2828  -8.6924  -8.2771  -8.1594   4.0836   4.7890   5.3145   5.8431
     6.1571   6.8145   7.1870   7.4771   7.7110   8.6006   8.7972   9.2575

          k = 0.2500 0.2500 0.5869 (   908 PWs)   bands (ev):

   -50.2617 -50.2509 -26.7111 -26.6144 -26.5061 -26.4959 -26.4896 -26.4409
    -8.7021  -8.4646  -8.4175  -8.2262   4.7053   5.0674   5.0763   5.4017
     6.0629   6.5874   7.1698   7.2399   7.5577   8.4242   8.4760   9.0196
 0.892062058076385500 0.892062058076385500
EXX divergence (   2)=    -108.3050      0.4000
     exx_div      :     0.01s CPU
  ! EXXALFA SET TO  0.250000000000000000





thanks a lot




Ali Kazempour



Fritz-Haber-Institut              fax   : ++49-30-8413 4701
der Max-Planck-Gesellschaft
Faradayweg 4-6                    e-mail: kazempou at fhi-berlin.mpg.de
D-14 195 Berlin-Dahlem / German


      
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