[Pw_forum] (no subject)
GAO Zhe
flux_ray12 at 163.com
Wed Sep 7 15:16:34 CEST 2011
Oh, my mistake, I forgot that bohr is used in QE. So, if you wanna keep CELL_PARAMETERS, you have to set celldm(1) = 1.889725989.
Soory~
--
GAO Zhe
CMC Lab, MSE, SNU, Seoul, S.Korea
At 2011-09-07 21:13:25,"GAO Zhe" <flux_ray12 at 163.com> wrote:
According to your input information, nat=48, I think you wanted to make 2x2x2 rutile-TiO2 supercell with a substitutional Nb. However, you setted celldm(1) and ATOMIC_POSITIONS wrong.
You may set celldm(1)=1 and keep CELL_PARAMETERS; or keep celldm(1)=8.7 and set CELL_PARAMETERS as
2.000 0.000 0.000
0.000 2.000 0.000
0.000 0.000 1.288
For ATOMIC_POSITIONS, you may set it as:
ATOMIC_POSITIONS {crystal}
O 0.1523998693948630 0.1523998693948630 0.0000000000000000
O 0.3476001306051368 0.3476001306051368 0.0000000000000000
O 0.0976001306051369 0.4023998693948629 0.2500000000000001
O 0.4023998693948629 0.0976001306051369 0.2500000000000001
O 0.6523998693948631 0.1523998693948630 0.0000000000000000
O 0.8476001306051368 0.3476001306051368 0.0000000000000000
O 0.5976001306051370 0.4023998693948629 0.2500000000000001
O 0.9023998693948629 0.0976001306051369 0.2500000000000001
O 0.1523998693948630 0.6523998693948631 0.0000000000000000
O 0.3476001306051368 0.8476001306051368 0.0000000000000000
O 0.0976001306051369 0.9023998693948629 0.2500000000000001
O 0.4023998693948629 0.5976001306051370 0.2500000000000001
O 0.6523998693948631 0.6523998693948631 0.0000000000000000
O 0.8476001306051368 0.8476001306051368 0.0000000000000000
O 0.5976001306051370 0.9023998693948629 0.2500000000000001
O 0.9023998693948629 0.5976001306051370 0.2500000000000001
O 0.1523998693948630 0.1523998693948630 0.5000000000000000
O 0.3476001306051368 0.3476001306051368 0.5000000000000000
O 0.0976001306051369 0.4023998693948629 0.7500000000000001
O 0.4023998693948629 0.0976001306051369 0.7500000000000001
O 0.6523998693948631 0.1523998693948630 0.5000000000000000
O 0.8476001306051368 0.3476001306051368 0.5000000000000000
O 0.5976001306051370 0.4023998693948629 0.7500000000000001
O 0.9023998693948629 0.0976001306051369 0.7500000000000001
O 0.1523998693948630 0.6523998693948631 0.5000000000000000
O 0.3476001306051368 0.8476001306051368 0.5000000000000000
O 0.0976001306051369 0.9023998693948629 0.7500000000000001
O 0.4023998693948629 0.5976001306051370 0.7500000000000001
O 0.6523998693948631 0.6523998693948631 0.5000000000000000
O 0.8476001306051368 0.8476001306051368 0.5000000000000000
O 0.5976001306051370 0.9023998693948629 0.7500000000000001
O 0.9023998693948629 0.5976001306051370 0.7500000000000001
Ti -0.0000000000000000 -0.0000000000000000 0.0000000000000000
Ti 0.2499999999999998 0.2499999999999998 0.2500000000000001
Ti 0.5000000000000000 -0.0000000000000000 0.0000000000000000
Ti 0.7499999999999998 0.2499999999999998 0.2500000000000001
Ti -0.0000000000000000 0.5000000000000000 0.0000000000000000
Ti 0.2499999999999998 0.7499999999999998 0.2500000000000001
Ti 0.5000000000000000 0.5000000000000000 0.0000000000000000
Ti 0.7499999999999998 0.7499999999999998 0.2500000000000001
Ti -0.0000000000000000 -0.0000000000000000 0.5000000000000000
Ti 0.2499999999999998 0.2499999999999998 0.7500000000000001
Ti 0.5000000000000000 -0.0000000000000000 0.5000000000000000
Ti 0.7499999999999998 0.2499999999999998 0.7500000000000001
Ti -0.0000000000000000 0.5000000000000000 0.5000000000000000
Ti 0.2499999999999998 0.7499999999999998 0.7500000000000001
Ti 0.5000000000000000 0.5000000000000000 0.5000000000000000
Ti 0.7499999999999998 0.7499999999999998 0.7500000000000001
--
GAO Zhe
CMC Lab, MSE, SNU, Seoul, S.Korea
At 2011-09-07 20:22:30,"Winfred Mulwa" <mulwawinfred at yahoo.com> wrote:
Dear all
I have tried doing a vc-relax on the attached TiO2 rutile supercell,
the calculations stop after a few minutes without giving any error.
What might be the problem?
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