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在2008-01-27，pw_forum-request at pwscf.org 写道：
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Today's Topics:
1. Re: ld1.x problem (not really) (Stefano Baroni)
2. [Re:] ld1.x problem (not really) (Lazaro Calderin)
3. ld1.x problem -II (Lazaro Calderin)
4. Re: [Re:] ld1.x problem (not really) (Lazaro Calderin)
----------------------------------------------------------------------
Message: 1
Date: Sat, 26 Jan 2008 09:43:36 +0100
From: Stefano Baroni <baroni at sissa.it>
Subject: Re: [Pw_forum] ld1.x problem (not really)
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <3EEB65F4-92D2-4306-A8BE-88AFDCA1B1BE at sissa.it>
Content-Type: text/plain; charset="us-ascii"
On Jan 25, 2008, at 5:02 PM, Lorenzo Paulatto wrote:
>
> On Fri, January 25, 2008 14:30, Lazaro Calderin wrote:
>> Those ghosts are out of the interval of -2.5 to 0 Ry which one would
>> expect to be the important one for the bonding in this case.
>
> This is an optimistic assumption; in my modest experience I have found
> that a ghosts at E < E_atomic_state always breaks the potential, at
> E < 1
> Ry usually breaks it, and at E < 5~6 Ry causes erratic and slow
> convergence.
>
> Try to test it in pw in a single atom configuration: it may
> converge fine
> as long as you start from atomic wavefunctions. But if you start
> with some
> random wavefunctions it converge slowly to a deeper "haunted"
> configuration.
that's the fault of the Ritz's variational principle, boys!
SB
---
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center -
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
Please, if possible, don't send me MS Word or PowerPoint attachments
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Message: 2
Date: Sat, 26 Jan 2008 22:20:31 +0100
From: Lazaro Calderin <calderin at physics.queensu.ca>
Subject: [Pw_forum] [Re:] ld1.x problem (not really)
To: pw_forum at pwscf.org
Message-ID: <1201382441.22473.103.camel at wolfe>
Content-Type: text/plain
> that's the fault of the Ritz's variational principle, boys!
Stefano .. yes, I agree .. but just in principle.
In practice I have came across tested pseudopotentials that give
good results for the solid, however, they have ghosts. I think I can
give as examples the Pb, Tl and Bi pseudos in the uspp pseudopotentials
library. There is a ghost that do not appear in the tests with bessel
functions but if you go to deep enough in energy (down to -8 ry) in the
calculation of the log derivatives you should see it (I still should
have those tests somewhere). So the program some how must be omitting
that ghost probably because is out of the range of interest.
Any ways, I think it is a very extended practice to keep an eye only on
the range of energy of the solid when designing the psps. (If I remember
well that is even a recommendation in some tutorials (uspp?)).
Thanks, L.
--
=============================================================
Lazaro Calderin, Ph.D.
Dpt. of Theoretical, Atomic and Optical Physics
Univ. of Valladolid, 47005 Valladolid. Spain
Phone: +34 983 423891 Fax: +34 983 423013
E-mails: calderin at fta.uva.es or calderin at physics.queensu.ca
------------------------------
Message: 3
Date: Sat, 26 Jan 2008 23:11:56 +0100
From: Lazaro Calderin <calderin at physics.queensu.ca>
Subject: [Pw_forum] ld1.x problem -II
To: pw_forum at pwscf.org
Message-ID: <1201385526.22473.125.camel at wolfe>
Content-Type: text/plain
Hi again,
I corrected the error in the input file for testing, but still
ld1.x is giving the message below in testing mode only.
It does not appear when generating and testing at the same time.
I am also finishing up programming the kubo formula and do not have time
to dig into the ld1 code now, so any info would be much appreciated.
Thanks, L.
---------------------------------------------------------
The ld1.x message is:
from compute phi : info # -1
negative determinant
1 ld= -0.022618 f2ae 1.185735 faenor 0.377893
The input files are:
For generation and testing
...........................
&input
title='Bi',
zed=83.0,
rel=1,
iswitch=3,
rlderiv=3.50,
eminld=-4.0,
emaxld=4.0,
deld=0.02,
nld=2,
config='[Xe] 4f14 5d10 6s2 6p3',
dft='LDA',
xmin=-7.0,
dx=0.01250,
rmax=155.0
/
&inputp
pseudotype=2,
tm=.true.,
file_pseudopw='Bi-lda-cc-tm.UPF',
nlcc=.true.,
rcloc=1.80,
/
2
6S 1 0 2.00 0.00 1.8564 1.8564
6P 2 1 3.00 0.00 2.4441 2.4441
For testing only
................
&input
title='Bi',
zed=83.0,
rel=1,
iswitch=2,
config='[Xe] 4f14 5d10 6s2 6p3'
dft='LDA',
/
&test
nconf=1
file_pseudo='Bi-lda-cc-tm.UPF',
configts(1)= '6s2 6p3'
/
--
=============================================================
Lazaro Calderin, Ph.D.
Dpt. of Theoretical, Atomic and Optical Physics
Univ. of Valladolid, 47005 Valladolid. Spain
Phone: +34 983 423891 Fax: +34 983 423013
E-mails: calderin at fta.uva.es or calderin at physics.queensu.ca
------------------------------
Message: 4
Date: Sun, 27 Jan 2008 04:19:11 +0100
From: Lazaro Calderin <calderin at physics.queensu.ca>
Subject: Re: [Pw_forum] [Re:] ld1.x problem (not really)
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <1201403961.22473.145.camel at wolfe>
Content-Type: text/plain
On Sat, 2008-01-26 at 22:20 +0100, Lazaro Calderin wrote:
> > that's the fault of the Ritz's variational principle, boys!
>
> Stefano .. yes, I agree .. but just in principle.
> In practice I have came across tested pseudopotentials that give
> good results for the solid, however, they have ghosts. I think I can
> give as examples the Pb, Tl and Bi pseudos in the uspp pseudopotentials
> library. There is a ghost that do not appear in the tests with bessel
> functions but if you go to deep enough in energy (down to -8 ry) in
> calculation of the log derivatives you should see it (I still should
> have those tests somewhere). So the program some how must be omitting
> that ghost probably because is out of the range of interest.
No .. I am definitely wrong .. I checked my notes and those are states
of the all electron hamiltonian. But je .. I still think I came across
that case ..
> Any ways, I think it is a very extended practice to keep an eye only on
> the range of energy of the solid when designing the psps. (If I remember
> well that is even a recommendation in some tutorials (uspp?)).
That is the case but it is dangerous practice.
Sorry for the monologue .. it's been a long coughing night, L.
--
=============================================================
Lazaro Calderin, Ph.D.
Dpt. of Theoretical, Atomic and Optical Physics
Univ. of Valladolid, 47005 Valladolid. Spain
Phone: +34 983 423891 Fax: +34 983 423013
E-mails: calderin at fta.uva.es or calderin at physics.queensu.ca
------------------------------
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