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Subject: [NWCHEM] RE: Hybrid functionals and PW in NWChem
Date: Wed, 1 Nov 2006 13:35:36 -0800
Message-ID: <C4BF0852F93C9E40AFD9338575B89658AA4EC3@EMAIL01.pnl.gov>
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Thread-Topic: Hybrid functionals and PW in NWChem
Thread-Index: AcbnQJTLP6MjC0bmQTeBoWbYI0ql6AAESo5ABAzIhmABndtdQA==
From: "Bylaska, Eric J" <Eric.Bylaska@pnl.gov>
To: "Deskins, Nathaniel A" <nathaniel.deskins@pnl.gov>
Cc: <nwchem-users@emsl.pnl.gov>
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Aaron,
	The answer to your questions are:
	1)  The "set nwpw:excited_ne 4 0"  tells the program to compute
the 4 lowest up/restricted virtual orbitals.
	2) The pspw code is a gamma point calculation.  For accurate
calculations of crystals one needs to formally include
                molecular orbitals that have phases beyond the
periodicity of the system that approach infinity.  Hence you want
	    to include molecular orbitals that have periodicities larger
than the unit cell, while at the same time producing
                densities that have a periodiciy of the unit cell.  One
strategy for doing this is to multiply the wavefunctions by
                a phase factor exp(i*k*r), (the BAND code contained in
nwpw allows you to do this).  Another, less elegent, strategy is to
just make your system size bigger. =20
	3) yes
				Eric Bylaska
> _____________________________________________=20
> From: 	Deskins, Nathaniel A =20
> Sent:	Tuesday, October 24, 2006 9:01 AM
> To:	Bylaska, Eric J
> Subject:	RE: Hybrid functionals and PW in NWChem
>=20
> Eric,
>   I have a few more questions.=20
>=20
> 1) I couldn't find anything in the manual for the following line. What
> exactly does this keyword do?=20
>=20
>     set nwpw:excited_ne 4 0
>=20
> 2) Why exactly is a larger cell needed for accurate band-gap
> calculations?
>=20
> 3) One approach to charged periodic systems is to add an oppositely
> charged uniform background charge to compensate for the excess charge
> added. Is this the approach used with NWChem?
>=20
> Thank you,
> Aaron
>=20
>=20
>=20
> _____________________________________________=20
> From: 	Bylaska, Eric J =20
> Sent:	Tuesday, October 03, 2006 6:13 PM
> To:	Deskins, Nathaniel A
> Cc:	Dupuis, Michel
> Subject:	RE: Hybrid functionals and PW in NWChem
>=20
> Nathan,
>=20
> 	Here's a simple input for a pbe0 calculation. It's fairly
> straightforward, however it's best to initialize the calculation with
> a pbe96 calculation.  Note that for an accurate band-gap calculation
> you will need to use a bigger cell then what I've given here.  Hope
> that helps.
>=20
> 		Eric
>=20
>=20
> title "quartz-alpha minimization and energy calculation"
>=20
> #permanent_dir /home/bylaska/Projects/Solids/Quartz/sio2-9/perm3
> #scratch_dir   /home/bylaska/Projects/Solids/Quartz/sio2-9/perm3
> permanent_dir ./perm
> scratch_dir   ./perm
>=20
> start alpha-quartz
>=20
> memory 900 mb
>=20
> geometry units angstroms nocenter noautosym noautoz print
>   system crystal
>     lat_a 4.716d0
>     lat_b 4.716d0
>     lat_c 5.216d0
>     alpha 90.d0
>     beta  90.d0
>     gamma 120.d0
>   end
> Si     0.48078   0.48078   0.00000
> Si     0.51922   0.00000   0.66667
> Si     0.00000   0.51922   0.33333
> O      0.58541   0.73559   0.78317
> O      0.15018   0.41459   0.11650
> O      0.26441   0.84982   0.44983
> O      0.41459   0.15018   0.88350
> O      0.73559   0.58541   0.21683
> O      0.84982   0.26441   0.55017
> end
> set nwpw:cif_filename quartz
>=20
> nwpw
>   simulation_cell
>     ngrid 32 32 32
>   end
>   energy_cutoff 45.0
>   ewald_ncut 8
>   xc pbe96
> end
>=20
> set nwpw:excited_ne 4 0
>=20
> set nwpw:minimizer 2
> task pspw energy
>=20
>=20
> nwpw
>    xc pbe0
> end
> task pspw energy
> task pspw energy
>=20
> _____________________________________________=20
> From: 	Deskins, Nathaniel A =20
> Sent:	Tuesday, October 03, 2006 4:07 PM
> To:	Bylaska, Eric J
> Subject:	Hybrid functionals and PW in NWChem
>=20
> Eric,
>   Michel mentioned to me that he thought you had coded some hybrid
> functionals into the PW portion of NWChem. If this is correct, I would
> be very interested in using them to compare with the DFT+U method (as
> mentioned in my previous email).
>=20
> Thank you,
>=20
> Aaron Deskins
> Post-Doctoral Research Associate
> Molecular Interactions and Transformations Group
> Pacific Northwest National Laboratory
> Richland, WA
>=20
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<TITLE>RE: Hybrid functionals and PW in NWChem</TITLE>
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<!-- Converted from text/rtf format -->
<P><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">Aaron,</FONT>
<BR>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; <FONT COLOR=3D"#0000FF" =
SIZE=3D2 FACE=3D"Arial">The answer to your questions are:</FONT>
</P>
<P>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; <FONT COLOR=3D"#0000FF" =
SIZE=3D2 FACE=3D"Arial">1)&nbsp; The &quot;set nwpw:excited_ne 4 =
0&quot;&nbsp; tells the program to compute the 4 lowest up/restricted =
virtual orbitals.</FONT>
</P>
<P>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; <FONT COLOR=3D"#0000FF" =
SIZE=3D2 FACE=3D"Arial">2) The pspw code is a gamma point =
calculation.&nbsp; For accurate calculations of crystals one needs to =
formally include</FONT></P>
<P><FONT COLOR=3D"#0000FF" SIZE=3D2 =
FACE=3D"Arial">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; molecular orbitals that have phases =
beyond the periodicity of the system that approach infinity.&nbsp; Hence =
you want</FONT></P>
<P>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; <FONT COLOR=3D"#0000FF" =
SIZE=3D2 FACE=3D"Arial">&nbsp;&nbsp;&nbsp; to include molecular orbitals =
that have periodicities larger than the unit cell, while at the same =
time producing</FONT></P>
<P><FONT COLOR=3D"#0000FF" SIZE=3D2 =
FACE=3D"Arial">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; densities that have a periodiciy of the =
unit cell.&nbsp; One strategy for doing this is to multiply the =
wavefunctions by</FONT></P>
<P><FONT COLOR=3D"#0000FF" SIZE=3D2 =
FACE=3D"Arial">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; a phase factor exp(i*k*r), (the BAND =
code contained in nwpw allows you to do this).&nbsp; Another, less =
elegent, strategy is to &nbsp;&nbsp;&nbsp;&nbsp; =
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;&nbsp; just make your =
system size bigger.&nbsp; </FONT></P>
<P>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; <FONT COLOR=3D"#0000FF" =
SIZE=3D2 FACE=3D"Arial">3) yes</FONT>
</P>
<P>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; <FONT COLOR=3D"#0000FF" =
SIZE=3D2 FACE=3D"Arial">Eric Bylaska</FONT>
</P>
<P><FONT SIZE=3D1 =
FACE=3D"Tahoma">_____________________________________________ </FONT>
<BR><B><FONT SIZE=3D1 FACE=3D"Tahoma">From: &nbsp;</FONT></B> <FONT =
SIZE=3D1 FACE=3D"Tahoma">Deskins, Nathaniel A&nbsp; </FONT>
<BR><B><FONT SIZE=3D1 FACE=3D"Tahoma">Sent:&nbsp;&nbsp;</FONT></B> <FONT =
SIZE=3D1 FACE=3D"Tahoma">Tuesday, October 24, 2006 9:01 AM</FONT>
<BR><B><FONT SIZE=3D1 =
FACE=3D"Tahoma">To:&nbsp;&nbsp;&nbsp;&nbsp;</FONT></B> <FONT SIZE=3D1 =
FACE=3D"Tahoma">Bylaska, Eric J</FONT>
<BR><B><FONT SIZE=3D1 =
FACE=3D"Tahoma">Subject:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</FONT>=
</B> <FONT SIZE=3D1 FACE=3D"Tahoma">RE: Hybrid functionals and PW in =
NWChem</FONT>
</P>
<P><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">Eric,</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">&nbsp; I have a few =
more questions. </FONT>
</P>
<P><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">1) I couldn't find =
anything in the manual for the following line. What exactly does this =
keyword do? </FONT>
</P>
<P><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">&nbsp;&nbsp;&nbsp; =
set nwpw:excited_ne 4 0</FONT>
</P>
<P><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">2) Why exactly is a =
larger cell needed for accurate band-gap calculations?</FONT>
</P>
<P><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">3) One approach to =
charged periodic systems is to add an oppositely charged uniform =
background charge to compensate for the excess charge added. Is this the =
approach used with NWChem?</FONT></P>
<P><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">Thank you,</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">Aaron</FONT>
</P>
<BR>
<BR>
<P><FONT SIZE=3D1 =
FACE=3D"Tahoma">_____________________________________________ </FONT>
<BR><B><FONT SIZE=3D1 FACE=3D"Tahoma">From: &nbsp;</FONT></B> <FONT =
SIZE=3D1 FACE=3D"Tahoma">Bylaska, Eric J&nbsp; </FONT>
<BR><B><FONT SIZE=3D1 FACE=3D"Tahoma">Sent:&nbsp;&nbsp;</FONT></B> <FONT =
SIZE=3D1 FACE=3D"Tahoma">Tuesday, October 03, 2006 6:13 PM</FONT>
<BR><B><FONT SIZE=3D1 =
FACE=3D"Tahoma">To:&nbsp;&nbsp;&nbsp;&nbsp;</FONT></B> <FONT SIZE=3D1 =
FACE=3D"Tahoma">Deskins, Nathaniel A</FONT>
<BR><B><FONT SIZE=3D1 =
FACE=3D"Tahoma">Cc:&nbsp;&nbsp;&nbsp;&nbsp;</FONT></B> <FONT SIZE=3D1 =
FACE=3D"Tahoma">Dupuis, Michel</FONT>
<BR><B><FONT SIZE=3D1 =
FACE=3D"Tahoma">Subject:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</FONT>=
</B> <FONT SIZE=3D1 FACE=3D"Tahoma">RE: Hybrid functionals and PW in =
NWChem</FONT>
</P>
<P><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">Nathan,</FONT>
</P>
<P>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; <FONT COLOR=3D"#0000FF" =
SIZE=3D2 FACE=3D"Arial">Here's a simple input for a pbe0 calculation. =
It's fairly straightforward, however it's best to initialize the =
calculation with a pbe96 calculation.&nbsp; Note that for an accurate =
band-gap calculation you will need to use a bigger cell then what I've =
given here.&nbsp; Hope that helps.</FONT></P>
<P>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; <FONT COLOR=3D"#0000FF" =
SIZE=3D2 FACE=3D"Arial">Eric</FONT>
</P>
<BR>
<P><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">title =
&quot;quartz-alpha minimization and energy calculation&quot;</FONT>
</P>
<P><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">#permanent_dir =
/home/bylaska/Projects/Solids/Quartz/sio2-9/perm3</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 =
FACE=3D"Arial">#scratch_dir&nbsp;&nbsp; =
/home/bylaska/Projects/Solids/Quartz/sio2-9/perm3</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">permanent_dir =
./perm</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 =
FACE=3D"Arial">scratch_dir&nbsp;&nbsp; ./perm</FONT>
</P>
<P><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">start =
alpha-quartz</FONT>
</P>
<P><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">memory 900 mb</FONT>
</P>
<P><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">geometry units =
angstroms nocenter noautosym noautoz print</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">&nbsp; system =
crystal</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">&nbsp;&nbsp;&nbsp; =
lat_a 4.716d0</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">&nbsp;&nbsp;&nbsp; =
lat_b 4.716d0</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">&nbsp;&nbsp;&nbsp; =
lat_c 5.216d0</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">&nbsp;&nbsp;&nbsp; =
alpha 90.d0</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">&nbsp;&nbsp;&nbsp; =
beta&nbsp; 90.d0</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">&nbsp;&nbsp;&nbsp; =
gamma 120.d0</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">&nbsp; end</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 =
FACE=3D"Arial">Si&nbsp;&nbsp;&nbsp;&nbsp; 0.48078&nbsp;&nbsp; =
0.48078&nbsp;&nbsp; 0.00000</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 =
FACE=3D"Arial">Si&nbsp;&nbsp;&nbsp;&nbsp; 0.51922&nbsp;&nbsp; =
0.00000&nbsp;&nbsp; 0.66667</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 =
FACE=3D"Arial">Si&nbsp;&nbsp;&nbsp;&nbsp; 0.00000&nbsp;&nbsp; =
0.51922&nbsp;&nbsp; 0.33333</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 =
FACE=3D"Arial">O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.58541&nbsp;&nbsp; =
0.73559&nbsp;&nbsp; 0.78317</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 =
FACE=3D"Arial">O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.15018&nbsp;&nbsp; =
0.41459&nbsp;&nbsp; 0.11650</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 =
FACE=3D"Arial">O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.26441&nbsp;&nbsp; =
0.84982&nbsp;&nbsp; 0.44983</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 =
FACE=3D"Arial">O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.41459&nbsp;&nbsp; =
0.15018&nbsp;&nbsp; 0.88350</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 =
FACE=3D"Arial">O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.73559&nbsp;&nbsp; =
0.58541&nbsp;&nbsp; 0.21683</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 =
FACE=3D"Arial">O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.84982&nbsp;&nbsp; =
0.26441&nbsp;&nbsp; 0.55017</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">end</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">set =
nwpw:cif_filename quartz</FONT>
</P>
<P><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">nwpw</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">&nbsp; =
simulation_cell</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">&nbsp;&nbsp;&nbsp; =
ngrid 32 32 32</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">&nbsp; end</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">&nbsp; energy_cutoff =
45.0</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">&nbsp; ewald_ncut =
8</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">&nbsp; xc =
pbe96</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">end</FONT>
</P>
<P><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">set nwpw:excited_ne 4 =
0</FONT>
</P>
<P><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">set nwpw:minimizer =
2</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">task pspw =
energy</FONT>
</P>
<BR>
<P><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">nwpw</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">&nbsp;&nbsp; xc =
pbe0</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">end</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">task pspw =
energy</FONT>
<BR><FONT COLOR=3D"#0000FF" SIZE=3D2 FACE=3D"Arial">task pspw =
energy</FONT>
</P>
<P><FONT SIZE=3D1 =
FACE=3D"Tahoma">_____________________________________________ </FONT>
<BR><B><FONT SIZE=3D1 FACE=3D"Tahoma">From: &nbsp;</FONT></B> <FONT =
SIZE=3D1 FACE=3D"Tahoma">Deskins, Nathaniel A&nbsp; </FONT>
<BR><B><FONT SIZE=3D1 FACE=3D"Tahoma">Sent:&nbsp;&nbsp;</FONT></B> <FONT =
SIZE=3D1 FACE=3D"Tahoma">Tuesday, October 03, 2006 4:07 PM</FONT>
<BR><B><FONT SIZE=3D1 =
FACE=3D"Tahoma">To:&nbsp;&nbsp;&nbsp;&nbsp;</FONT></B> <FONT SIZE=3D1 =
FACE=3D"Tahoma">Bylaska, Eric J</FONT>
<BR><B><FONT SIZE=3D1 =
FACE=3D"Tahoma">Subject:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</FONT>=
</B> <FONT SIZE=3D1 FACE=3D"Tahoma">Hybrid functionals and PW in =
NWChem</FONT>
</P>
<P><FONT SIZE=3D2 FACE=3D"Arial">Eric,</FONT>
<BR><FONT SIZE=3D2 FACE=3D"Arial">&nbsp; Michel mentioned to me that he =
thought you had coded some hybrid functionals into the PW portion of =
NWChem. If this is correct, I would be very interested in using them to =
compare with the DFT+U method (as mentioned in my previous =
email).</FONT></P>
<BR>
<P><FONT SIZE=3D2 FACE=3D"Arial">Thank you,</FONT>
</P>
<P><FONT SIZE=3D2 FACE=3D"Arial">Aaron Deskins</FONT>
<BR><FONT SIZE=3D2 FACE=3D"Arial">Post-Doctoral Research =
Associate</FONT>
<BR><FONT SIZE=3D2 FACE=3D"Arial">Molecular Interactions and =
Transformations Group</FONT>
<BR><FONT SIZE=3D2 FACE=3D"Arial">Pacific Northwest National =
Laboratory</FONT>
<BR><FONT SIZE=3D2 FACE=3D"Arial">Richland, WA</FONT>
</P>
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