[Pw_forum] pbe0 problem

[Claudio Antonio Perottoni]

Dear Ali,

I have faced the same problem. The solution I've found was to set  
ecutrho = 4*ecutwfc. Hope this helps!

Claudio

-- 
******************************************************************
Cláudio A. Perottoni

Universidade de Caxias do Sul
Centro de Ciências Exatas e Tecnologia
Rua Francisco Getúlio Vargas, 1130
95070-560 Caxias do Sul - RS - Brazil
Phone: +55 54 3218 2100 ext. 2607
http://www.ucs.br/ccet/defq/caperott/
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On 12/22/2009 12:50 PM, ali kazempour wrote:
>
> 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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