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er parallel compiler using ifort?
Ahmad Yassin
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list
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Dear Zhiting
This erratic behaviour may occur quite often, and it is sometimes difficult to
track down. I can only suggest to increase the ecutwfc value: 60 Ry could be
not enough for your norm conserving pseudopotentials.
HTH
Giuseppe
P.S.
>conv_thr = 1.0d-10
too tight for an scf calcul
On Sep 26, 2011, at 1:23 , WF wrote:
> regardless what the 5P energy in ld1.x input file is (...), no 5P
> orbital is
> found in PDOS calculation, which only appear when 5P energy is set
> to 0.00 .
energy = 0.00 => "use energy of the bound state"
energy /=0.00 => "use specified energy for p
ence & Engineering
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--
M. O. ATAMBO
mikeat4999 at gmail.com
M Phil. student, computational material science group
Chepkoilel university college, Department of Physics,
Eldoret, Kenya,
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Thanks for your advices. How can I get bound 5P states ? In my opinion a
state has energy lower than 0 is bound, but regardless what the 5P energy in
ld1.x input file is ( I test the range from -0.1 to 1.50 ), no 5P orbital is
found in PDOS calculation, which only appear when 5P energy is set to 0.
