<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt"><br><div> </div>Ali Kazempour<br><br><br><br><div><br>Fritz-Haber-Institut fax : ++49-30-8413 4701<br>der Max-Planck-Gesellschaft<br>Faradayweg 4-6 e-mail: kazempou@fhi-berlin.mpg.de<br>D-14 195 Berlin-Dahlem / German<div><br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><br><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><font size="2" face="Tahoma">----- Forwarded Message ----<br><b><span style="font-weight: bold;">From:</span></b> ali kazempour <kazempoor2000@yahoo.com><br><b><span style="font-weight: bold;">To:</span></b> pw <pw_forum@pwscf.org><br><b><span style="font-weight: bold;">Sent:</span></b> Tue, December 22, 2009 12:13:30 PM<br><b><span style="font-weight:
bold;">Subject:</span></b> pbe0 problem<br></font><br>
<div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><br><div> Dear all<br>for noncubic cell ,in EXX calculation How we can choose the nq points?<br>For TiO2 I used this input file but the code stop in midway without any message? and it didn't print total energy?<br>&control<br> calculation='scf'<br> restart_mode='from_scratch',<br> pseudo_dir = './',<br> prefix='tio2'<br> outdir='/p5/batch/kazempou/'<br>/<br> &system<br> ibrav = 6,<br> celldm(1) =
8.79,<br> celldm(3) = 0.639,<br> nat = 6,<br> ntyp = 2,<br> ecutwfc = 25 ,<br> ecutrho = 400 , input_dft='pbe0', nqx1 = 2, nqx2 = 2, nqx3 = 4,<br> /<br> &electrons<br> diagonalization='david',<br> conv_thr = 1.0d-4<br> mixing_beta =
0.5,<br> /<br>ATOMIC_SPECIES<br> Ti 47.86700 ti.optgga2.fhi.UPF<br> O 15.99940 o.optgga1.fhi.UPF<br>ATOMIC_POSITIONS crystal<br>Ti 0.000000000 0.000000000 0.000000000<br>Ti 0.500000000 0.500000000 0.500000000<br>O 0.305131381 0.305131381 0.000000000<br>O -0.305131381 -0.305131381 0.000000000<br>O 0.805131381 0.194868619 0.5<br>O
0.194868619 0.805131381 0.5<br>K_POINTS automatic<br>2 2 4 1 1 1<br>------------------------------<br>output file<br><br><br><br><br><br></div><br> total cpu time spent up to now is 1.60 secs<br><br> total energy = -355.97704102 Ry<br> Harris-Foulkes estimate = -355.97835356 Ry<br> estimated scf accuracy < 0.00523443 Ry<br><br> iteration # 5 ecut= 25.00 Ry beta=0.50<br> Davidson diagonalization with
overlap<br> ethr = 1.09E-05, avg # of iterations = 4.0<br><br> total cpu time spent up to now is 1.84 secs<br><br> total energy = -355.97795182 Ry<br> Harris-Foulkes estimate = -355.97903987 Ry<br> estimated scf accuracy < 0.00242696 Ry<br><br> iteration # 6 ecut= 25.00 Ry beta=0.50<br> Davidson diagonalization with overlap<br> ethr = 5.06E-06, avg # of iterations = 3.0<br><br> total cpu time spent up to now
is 2.02 secs<br><br> End of self-consistent calculation<br><br> k = 0.2500 0.2500 0.1956 ( 920 PWs) bands (ev):<br><br> -50.3131 -50.2750 -26.6056 -26.5256 -26.5170 -26.5064 -26.4805 -26.4632<br> -9.2828 -8.6924 -8.2771 -8.1594 4.0836 4.7890 5.3145 5.8431<br> 6.1571 6.8145 7.1870 7.4771 7.7110 8.6006 8.7972 9.2575<br><br> k = 0.2500 0.2500 0.5869 ( 908 PWs) bands (ev):<br><br> -50.2617 -50.2509 -26.7111 -26.6144 -26.5061 -26.4959 -26.4896 -26.4409<br> -8.7021 -8.4646 -8.4175 -8.2262
4.7053 5.0674 5.0763 5.4017<br> 6.0629 6.5874 7.1698 7.2399 7.5577 8.4242 8.4760 9.0196<br> 0.892062058076385500 0.892062058076385500<br>EXX divergence ( 2)= -108.3050 0.4000<br> exx_div : 0.01s CPU<br> ! EXXALFA SET TO 0.250000000000000000<br><br><br><br><br><br>thanks a lot<br><br><br><br><br>Ali Kazempour<br><br><div><br>Fritz-Haber-Institut fax : ++49-30-8413 4701<br>der Max-Planck-Gesellschaft<br>Faradayweg 4-6 e-mail: kazempou@fhi-berlin.mpg.de<br>D-14 195 Berlin-Dahlem / German<div><br></div></div>
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