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Changru Ma
SISSA & Theory at Elettra group
email: crma at sissa.it
tel: +39 040 378 7870
http://www.sissa.it/~crma
---
-- next part --
An HTML
sincerely,
> Mona Elfadil
> SudREN - Network Engineer
> www.suin.edu.sd
> +249911319113
>
>
>
>
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Changru Ma
SISSA & Theory at Elettra group
email: crma at sissa.it
tel: +39 040 378 7870
http://www.sissa.it/~crma
---
attached TiO2 rutile supercell,
> the calculations stop after a few minutes without giving any error.
> What might be the problem?
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t;
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Changru Ma
SISSA & Theory at Elettra group
email: crma at sissa.it
tel: +39 040 378 7870
http://www.sissa.it/~crma
---
--
ed the command ph.x again, the calculations will start from where it
> was interrupted?if not, what can i do to not lose what has been done?
>
> Thanks
>
> Elie Moujaes
> University of Nottingham
> NG7 2RD
> UK
> ___
> P
Thanks
>
> Elie Moujaes
> University of Nottingham
> NG7 2RD
> UK
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Changru Ma
SISSA & Theory at Elettra group
e) value "delta_t".
To heat the system up, I would suggest you to use other thermostats, like
"rescaling", "rescale-v", "rescale-T", "berendsen" or "andersen".
Best wishes,
Changru
>
> Thank you guys!
>
> Rui
t seems they are not adjustable variables through the input file since
> they are not referenced in the manual. Indeed, if I set tcap=.false. in
> the input file I get the following:
>
>
> %%%%%%
> from
uration
> (including both positions and velocities) of atoms in a properly
> finished running. I'm wondering if there is a simple solution for
> that.
>
> Best,
>
> Will
>
> student of Gatech
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H 3.5103975 0.1546553 5.5181216
> H 4.2582631 1.7576717 4.9649696
> H 5.4053363 -3.2956001 -0.7980536
> H 6.3150255 -3.0172862 0.4481679
> H 3.9484722 1.5535164 -0.0148694
> H 4.8581614 1.8318303 1.2313521
> H -0.8951512 0.0338588 -0.5859376
> H 1.6443833 -4.
t;
>
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Changru Ma
SISSA & Theory at Elettra group
email: crma at sissa.it
tel: +39 040 375 8713 (Elettra)
+39 040 378 7870 (S
CPUs as used in pw.x, I get the same
> error message.
Either use wf_collect = .t. or use the same number CPUs as used in pw.x
I suggest you to check if outdir and prefix are the same first.
Best wishes,
Changru
---
Changru Ma
SISSA & Theory at Elettra group
email: crma at sissa.it
tel: +
.If possible what is the procedure for
> doing so.
>
> Thank you guys in advance
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Changru Ma
SISSA & Theory at Elettra
t; Tram Bui
>
> M.S. Materials Science & Engineering
> trambui at u.boisestate.edu
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--
Changru Ma, PhD Student
SISSA and Theory at Elettra Group
em
one file to build the total MSD for all ions. Is this correct?
>
> Thank once again for your help
>
>
>
> Bertrand SITAMTZE YOUMBI, PhD
> Laboratory of Material Sciences
> University of Yaounde I-Cameroon
> *
>
> --- E
s
> University of Yaounde I-Cameroon
> *
>
>
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Changru Ma
SISSA & Theory at Elettra group
email: crma at sissa.it
tel
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