Re: [Wien] SCF and symmetry

2015-12-01 Thread Peter Blaha 

As Laurence said, you cannot compare energies with different RKmax.

Wien2k truncates RKMAX, if this would lead to matrices larger than 
NMATMAX (specified during installation with siteconfig) to avoid 
overloading/paging your machine (and making it "unusable").


In addition, since a case with complex matrices (no inversion) needs 
twice the memory, it will reduce the effective matrix-size by another 
factor of sqrt(2). Thus you got the different RKmax.


a) NEVER ignore WARNINGS (unless you read and UNDERSTAND the :WAR 
message and it is non-critical for your case).


b) You mentioned "2 molecules " previously. If this contains H with 
small RMTs, RKmax=3 is enough. Reduce it in case.in1(c).


Read http://www.wien2k.at/reg_user/faq/rkmax.html



On 12/01/2015 02:02 PM, Laurence Marks wrote:

Peter may be busy.

The RKM value is critically important, and you cannot compare different
values. I guess you are running on a single node without mpi, and the
RKM value has been automatically reduced to avoid going beyond the
memory limits (set via NMATMAX). Unless you have small minimum RMT's
such as for H (~0.5) an RKM value around 3 is way too small. You need to
repair this, either using more cores & mpi or something else.

You sound like you have some DFT experience, but I suspect not much with
WIEN2K. Have you tried simpler systems first?

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi

On Dec 1, 2015 01:40, "Bruno Landeros" mailto:brunolande...@hotmail.com>> wrote:

Yes, there was a WARNING in the total energies.

RKM for the NOSYM is 3.18 and 3.57 for the symmetric.
Is this the reason? Should I increase it?

Enviado desde Correo de Windows

*De:* pbl...@theochem.tuwien.ac.at 
*Enviado el:* ‎martes‎, ‎1‎ de ‎diciembre‎ de ‎2015 ‎01‎:‎23‎ ‎a. m.
*Para:* wien@zeus.theochem.tuwien.ac.at


One more thought:

Since these are large cells and one has inversion and the other not,
could it be that due to size-limitations of NMATMAX the complex case
(no
symmetry) used a much lower RKMAX ? You also should see a WARNING in
your total energies.

grep :RKM  case.scf   for the two cases.

On 12/01/2015 08:03 AM, Bruno Landeros wrote:
 > The first time I generated the Nosymm structure file was by using
the 76
 > posiciones generated by a first symmetric scf calculation (no
coordinate
 > optimization), so the same coordinates where used in both cases.
 >
 > To be sure, I run again the Nosymm structure file but accepted
the new
 > structfile suggested by the SGROUP program, which detected the
corrected
 > symmetry and this gave the energy I just mentioned here, so in
principle
 > they are equivalent.
 >
 > Would you like me to send you the case.struct files with the
 > specifications I gave with init_lapw?
 >
 > Enviado desde Correo de Windows
 >
 > *De:* pbl...@theochem.tuwien.ac.at


 > *Enviado el:* ‎martes‎, ‎1‎ de ‎diciembre‎ de ‎2015 ‎12‎:‎53‎ ‎a. m.
 > *Para:* wien@zeus.theochem.tuwien.ac.at

 > 
 >
 > No. This is a huge E-difference which must come from something very
 > severe. Did you compare the distances in the 2 case.outputnn file or
 > compare the structures in xcrysden.
 >
 > On 12/01/2015 07:37 AM, Bruno Landeros wrote:
 >  > Dear Peter:
 >  >
 >  > Yes, my mistake. First energy (no symmetry) is
 >  > -5752.55335845 Ry.
 >  > while second energy is
 >  > -5752.17735109 Ry.
 >  >
 >  > Since cell parameters are note small (12.994513, 25.002400,
17.381701
 > Bohr)
 >  > and I was testing convergence I asked for just 1 K point in
both cases.
 >  > May be this the origin of the discrepancy?
 >  >
 >  > Greetings,
 >  >
 >  > Bruno
 >  >
 >  >
 >  > Enviado desde Correo de Windows
 >  >
 >  > *De:* pbl...@theochem.tuwien.ac.at


 >  > *Enviado el:* ‎martes‎, ‎1‎ de ‎diciembre‎ de ‎2015 ‎12‎:‎16‎
‎a. m.
 >  > *Para:* wien@zeus.theochem.tuwien.ac.at

 >  > 
 >  >
 >  > The energies you posted are identical !
 >  >
 >  > Anyway: I hope you did not just copy the case.klist file from
the low to
 >  > the high-symmetry case ??
 >  >

Re: [Wien] SCF and symmetry

2015-12-01 Thread Laurence Marks 
Peter may be busy.

The RKM value is critically important, and you cannot compare different
values. I guess you are running on a single node without mpi, and the RKM
value has been automatically reduced to avoid going beyond the memory
limits (set via NMATMAX). Unless you have small minimum RMT's such as for H
(~0.5) an RKM value around 3 is way too small. You need to repair this,
either using more cores & mpi or something else.

You sound like you have some DFT experience, but I suspect not much with
WIEN2K. Have you tried simpler systems first?

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Dec 1, 2015 01:40, "Bruno Landeros"  wrote:

> Yes, there was a WARNING in the total energies.
>
> RKM for the NOSYM is 3.18 and 3.57 for the symmetric.
> Is this the reason? Should I increase it?
>
> Enviado desde Correo de Windows
>
> *De:* pbl...@theochem.tuwien.ac.at
> *Enviado el:* ‎martes‎, ‎1‎ de ‎diciembre‎ de ‎2015 ‎01‎:‎23‎ ‎a. m.
> *Para:* wien@zeus.theochem.tuwien.ac.at
>
> One more thought:
>
> Since these are large cells and one has inversion and the other not,
> could it be that due to size-limitations of NMATMAX the complex case (no
> symmetry) used a much lower RKMAX ? You also should see a WARNING in
> your total energies.
>
> grep :RKM  case.scf   for the two cases.
>
> On 12/01/2015 08:03 AM, Bruno Landeros wrote:
> > The first time I generated the Nosymm structure file was by using the 76
> > posiciones generated by a first symmetric scf calculation (no coordinate
> > optimization), so the same coordinates where used in both cases.
> >
> > To be sure, I run again the Nosymm structure file but accepted the new
> > structfile suggested by the SGROUP program, which detected the corrected
> > symmetry and this gave the energy I just mentioned here, so in principle
> > they are equivalent.
> >
> > Would you like me to send you the case.struct files with the
> > specifications I gave with init_lapw?
> >
> > Enviado desde Correo de Windows
> >
> > *De:* pbl...@theochem.tuwien.ac.at  >
> > *Enviado el:* ‎martes‎, ‎1‎ de ‎diciembre‎ de ‎2015 ‎12‎:‎53‎ ‎a. m.
> > *Para:* wien@zeus.theochem.tuwien.ac.at
> >  >
> >
> > No. This is a huge E-difference which must come from something very
> > severe. Did you compare the distances in the 2 case.outputnn file or
> > compare the structures in xcrysden.
> >
> > On 12/01/2015 07:37 AM, Bruno Landeros wrote:
> >  > Dear Peter:
> >  >
> >  > Yes, my mistake. First energy (no symmetry) is
> >  > -5752.55335845 Ry.
> >  > while second energy is
> >  > -5752.17735109 Ry.
> >  >
> >  > Since cell parameters are note small (12.994513, 25.002400, 17.381701
> > Bohr)
> >  > and I was testing convergence I asked for just 1 K point in both
> cases.
> >  > May be this the origin of the discrepancy?
> >  >
> >  > Greetings,
> >  >
> >  > Bruno
> >  >
> >  >
> >  > Enviado desde Correo de Windows
> >  >
> >  > *De:* pbl...@theochem.tuwien.ac.at <
> mailto:pbl...@theochem.tuwien.ac.at >
> >  > *Enviado el:* ‎martes‎, ‎1‎ de ‎diciembre‎ de ‎2015 ‎12‎:‎16‎ ‎a. m.
> >  > *Para:* wien@zeus.theochem.tuwien.ac.at
> >  >  >
> >  >
> >  > The energies you posted are identical !
> >  >
> >  > Anyway: I hope you did not just copy the case.klist file from the low
> to
> >  > the high-symmetry case ??
> >  >
> >  > Otherwise: send me your 2 struct files together with the description
> of
> >  > the chosen calculational parameters (everything which is non-default)
> to
> >  > my private email.
> >  >
> >  > Am 01.12.2015 um 03:00 schrieb Bruno Landeros:
> >  >  > I'm studying a molecular crystal in which two different molecules
> form
> >  >  > an 1:1 adduct. There are 2 molecules of each kind (4 in total) in
> the
> >  >  > unit cell. There are 19 atoms in the asymmetric unit, and since it
> >  >  > belongs to the P21/c spacegroup, a total of 76 atoms are contained
> in
> >  >  > the unit cell. I was trying to find a possible mistake when
> > calculating
> >  >  > interaction energies and I found the next problem:
> >  >  >
> >  >  > If I calculate the SCF by manually inserting the 76 positions and
> > giving
> >  >  > it a P1 symmetry the energy converged to
> >  >  > -5752.17735109 Ry.
> >  >  >
> >  >  > If I calculate the SCF by inserting the 19 atoms of the asymmetric
> > unit
> >  >  > with the correct symmetry and let the program to generate the rest
> of
> >  >  > the positions (which where exactly the same as when inserted
> > manually),
> >  >  > the same functional,  same RMT, same K points and same convergence
> >  >  > criteria the energy converged to
> >  >  > -5752.17735109 Ry.
>

Re: [Wien] SCF and symmetry

2015-11-30 Thread Peter Blaha 

One more thought:

Since these are large cells and one has inversion and the other not, 
could it be that due to size-limitations of NMATMAX the complex case (no 
symmetry) used a much lower RKMAX ? You also should see a WARNING in 
your total energies.


grep :RKM  case.scf   for the two cases.

On 12/01/2015 08:03 AM, Bruno Landeros wrote:

The first time I generated the Nosymm structure file was by using the 76
posiciones generated by a first symmetric scf calculation (no coordinate
optimization), so the same coordinates where used in both cases.

To be sure, I run again the Nosymm structure file but accepted the new
structfile suggested by the SGROUP program, which detected the corrected
symmetry and this gave the energy I just mentioned here, so in principle
they are equivalent.

Would you like me to send you the case.struct files with the
specifications I gave with init_lapw?

Enviado desde Correo de Windows

*De:* pbl...@theochem.tuwien.ac.at 
*Enviado el:* ‎martes‎, ‎1‎ de ‎diciembre‎ de ‎2015 ‎12‎:‎53‎ ‎a. m.
*Para:* wien@zeus.theochem.tuwien.ac.at


No. This is a huge E-difference which must come from something very
severe. Did you compare the distances in the 2 case.outputnn file or
compare the structures in xcrysden.

On 12/01/2015 07:37 AM, Bruno Landeros wrote:
 > Dear Peter:
 >
 > Yes, my mistake. First energy (no symmetry) is
 > -5752.55335845 Ry.
 > while second energy is
 > -5752.17735109 Ry.
 >
 > Since cell parameters are note small (12.994513, 25.002400, 17.381701
Bohr)
 > and I was testing convergence I asked for just 1 K point in both cases.
 > May be this the origin of the discrepancy?
 >
 > Greetings,
 >
 > Bruno
 >
 >
 > Enviado desde Correo de Windows
 >
 > *De:* pbl...@theochem.tuwien.ac.at 
 > *Enviado el:* ‎martes‎, ‎1‎ de ‎diciembre‎ de ‎2015 ‎12‎:‎16‎ ‎a. m.
 > *Para:* wien@zeus.theochem.tuwien.ac.at
 > 
 >
 > The energies you posted are identical !
 >
 > Anyway: I hope you did not just copy the case.klist file from the low to
 > the high-symmetry case ??
 >
 > Otherwise: send me your 2 struct files together with the description of
 > the chosen calculational parameters (everything which is non-default) to
 > my private email.
 >
 > Am 01.12.2015 um 03:00 schrieb Bruno Landeros:
 >  > I'm studying a molecular crystal in which two different molecules form
 >  > an 1:1 adduct. There are 2 molecules of each kind (4 in total) in the
 >  > unit cell. There are 19 atoms in the asymmetric unit, and since it
 >  > belongs to the P21/c spacegroup, a total of 76 atoms are contained in
 >  > the unit cell. I was trying to find a possible mistake when
calculating
 >  > interaction energies and I found the next problem:
 >  >
 >  > If I calculate the SCF by manually inserting the 76 positions and
giving
 >  > it a P1 symmetry the energy converged to
 >  > -5752.17735109 Ry.
 >  >
 >  > If I calculate the SCF by inserting the 19 atoms of the asymmetric
unit
 >  > with the correct symmetry and let the program to generate the rest of
 >  > the positions (which where exactly the same as when inserted
manually),
 >  > the same functional,  same RMT, same K points and same convergence
 >  > criteria the energy converged to
 >  > -5752.17735109 Ry.
 >  >
 >  > Transforming the energy difference between the 2 calculations
gives 195
 >  > kcal/mol. The same happened when doing the same for other systems.
 >  >
 >  > My question is, ¿shouldn't I get the same energy in both calculations
 >  > since it's the same system, same coordinates and the input was
prepared
 >  > equally except for the symmetry?
 >  > Since I'm trying to calculate interaction energies using different
 >  > subsystems, some with and some without symmetry, this is a relevant
 >  > question to my research.
 >  >
 >  >
 >  > Greetings,
 >  >
 >  > Bruno L
 >  >
 >  >
 >  > ___
 >  > Wien mailing list
 >  > Wien@zeus.theochem.tuwien.ac.at
 >  > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 >  > SEARCH the MAILING-LIST at:
 >
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

 >

 >  >
 >
 > --
 >
--
 > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
 > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
 > Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
 > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
 >
--
 > ___
 > Wien mailing list
 > Wien@zeus.theochem.tuwien.ac.at
 > http://zeus.theochem.tuwien.ac.at/mailman/listin

Re: [Wien] SCF and symmetry

2015-11-30 Thread Bruno Landeros 
The first time I generated the Nosymm structure file was by using the 76 
posiciones generated by a first symmetric scf calculation (no coordinate 
optimization), so the same coordinates where used in both cases.


To be sure, I run again the Nosymm structure file but accepted the new 
structfile suggested by the SGROUP program, which detected the corrected 
symmetry and this gave the energy I just mentioned here, so in principle they 
are equivalent.


Would you like me to send you the case.struct files with the specifications I 
gave with init_lapw? 






Enviado desde Correo de Windows





De: pbl...@theochem.tuwien.ac.at
Enviado el: ‎martes‎, ‎1‎ de ‎diciembre‎ de ‎2015 ‎12‎:‎53‎ ‎a. m.
Para: wien@zeus.theochem.tuwien.ac.at





No. This is a huge E-difference which must come from something very 
severe. Did you compare the distances in the 2 case.outputnn file or 
compare the structures in xcrysden.

On 12/01/2015 07:37 AM, Bruno Landeros wrote:
> Dear Peter:
>
> Yes, my mistake. First energy (no symmetry) is
> -5752.55335845 Ry.
> while second energy is
> -5752.17735109 Ry.
>
> Since cell parameters are note small (12.994513, 25.002400, 17.381701 Bohr)
> and I was testing convergence I asked for just 1 K point in both cases.
> May be this the origin of the discrepancy?
>
> Greetings,
>
> Bruno
>
>
> Enviado desde Correo de Windows
>
> *De:* pbl...@theochem.tuwien.ac.at 
> *Enviado el:* ‎martes‎, ‎1‎ de ‎diciembre‎ de ‎2015 ‎12‎:‎16‎ ‎a. m.
> *Para:* wien@zeus.theochem.tuwien.ac.at
> 
>
> The energies you posted are identical !
>
> Anyway: I hope you did not just copy the case.klist file from the low to
> the high-symmetry case ??
>
> Otherwise: send me your 2 struct files together with the description of
> the chosen calculational parameters (everything which is non-default) to
> my private email.
>
> Am 01.12.2015 um 03:00 schrieb Bruno Landeros:
>  > I'm studying a molecular crystal in which two different molecules form
>  > an 1:1 adduct. There are 2 molecules of each kind (4 in total) in the
>  > unit cell. There are 19 atoms in the asymmetric unit, and since it
>  > belongs to the P21/c spacegroup, a total of 76 atoms are contained in
>  > the unit cell. I was trying to find a possible mistake when calculating
>  > interaction energies and I found the next problem:
>  >
>  > If I calculate the SCF by manually inserting the 76 positions and giving
>  > it a P1 symmetry the energy converged to
>  > -5752.17735109 Ry.
>  >
>  > If I calculate the SCF by inserting the 19 atoms of the asymmetric unit
>  > with the correct symmetry and let the program to generate the rest of
>  > the positions (which where exactly the same as when inserted manually),
>  > the same functional,  same RMT, same K points and same convergence
>  > criteria the energy converged to
>  > -5752.17735109 Ry.
>  >
>  > Transforming the energy difference between the 2 calculations gives 195
>  > kcal/mol. The same happened when doing the same for other systems.
>  >
>  > My question is, ¿shouldn't I get the same energy in both calculations
>  > since it's the same system, same coordinates and the input was prepared
>  > equally except for the symmetry?
>  > Since I'm trying to calculate interaction energies using different
>  > subsystems, some with and some without symmetry, this is a relevant
>  > question to my research.
>  >
>  >
>  > Greetings,
>  >
>  > Bruno L
>  >
>  >
>  > ___
>  > Wien mailing list
>  > Wien@zeus.theochem.tuwien.ac.at
>  > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>  > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 
>  >
>
> --
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 

   P.Blaha
---

Re: [Wien] SCF and symmetry

2015-11-30 Thread Peter Blaha 
No. This is a huge E-difference which must come from something very 
severe. Did you compare the distances in the 2 case.outputnn file or 
compare the structures in xcrysden.


On 12/01/2015 07:37 AM, Bruno Landeros wrote:

Dear Peter:

Yes, my mistake. First energy (no symmetry) is
-5752.55335845 Ry.
while second energy is
-5752.17735109 Ry.

Since cell parameters are note small (12.994513, 25.002400, 17.381701 Bohr)
and I was testing convergence I asked for just 1 K point in both cases.
May be this the origin of the discrepancy?

Greetings,

Bruno


Enviado desde Correo de Windows

*De:* pbl...@theochem.tuwien.ac.at 
*Enviado el:* ‎martes‎, ‎1‎ de ‎diciembre‎ de ‎2015 ‎12‎:‎16‎ ‎a. m.
*Para:* wien@zeus.theochem.tuwien.ac.at


The energies you posted are identical !

Anyway: I hope you did not just copy the case.klist file from the low to
the high-symmetry case ??

Otherwise: send me your 2 struct files together with the description of
the chosen calculational parameters (everything which is non-default) to
my private email.

Am 01.12.2015 um 03:00 schrieb Bruno Landeros:
 > I'm studying a molecular crystal in which two different molecules form
 > an 1:1 adduct. There are 2 molecules of each kind (4 in total) in the
 > unit cell. There are 19 atoms in the asymmetric unit, and since it
 > belongs to the P21/c spacegroup, a total of 76 atoms are contained in
 > the unit cell. I was trying to find a possible mistake when calculating
 > interaction energies and I found the next problem:
 >
 > If I calculate the SCF by manually inserting the 76 positions and giving
 > it a P1 symmetry the energy converged to
 > -5752.17735109 Ry.
 >
 > If I calculate the SCF by inserting the 19 atoms of the asymmetric unit
 > with the correct symmetry and let the program to generate the rest of
 > the positions (which where exactly the same as when inserted manually),
 > the same functional,  same RMT, same K points and same convergence
 > criteria the energy converged to
 > -5752.17735109 Ry.
 >
 > Transforming the energy difference between the 2 calculations gives 195
 > kcal/mol. The same happened when doing the same for other systems.
 >
 > My question is, ¿shouldn't I get the same energy in both calculations
 > since it's the same system, same coordinates and the input was prepared
 > equally except for the symmetry?
 > Since I'm trying to calculate interaction energies using different
 > subsystems, some with and some without symmetry, this is a relevant
 > question to my research.
 >
 >
 > Greetings,
 >
 > Bruno L
 >
 >
 > ___
 > Wien mailing list
 > Wien@zeus.theochem.tuwien.ac.at
 > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 > SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

 >

--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html



___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html



--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] SCF and symmetry

2015-11-30 Thread Bruno Landeros 
Dear Laurence Marks:


Yes, I'm sorry. First energy is:

-5752.55335845 Ry


Second energy is 

-5752.17735109 Ry






Enviado desde Correo de Windows





De: Laurence Marks
Enviado el: ‎lunes‎, ‎30‎ de ‎noviembre‎ de ‎2015 ‎09‎:‎06‎ ‎p. m.
Para: wien@zeus.theochem.tuwien.ac.at





Typos in your energies?



On Mon, Nov 30, 2015 at 8:00 PM, Bruno Landeros  
wrote:



I'm studying a molecular crystal in which two different molecules form an 1:1 
adduct. There are 2 molecules of each kind (4 in total) in the unit cell. There 
are 19 atoms in the asymmetric unit, and since it belongs to the P21/c 
spacegroup, a total of 76 atoms are contained in the unit cell. I was trying to 
find a possible mistake when calculating interaction energies and I found the 
next problem: 



If I calculate the SCF by manually inserting the 76 positions and giving it a 
P1 symmetry the energy converged to


-5752.17735109 Ry.




If I calculate the SCF by inserting the 19 atoms of the asymmetric unit with 
the correct symmetry and let the program to generate the rest of the positions 
(which where exactly the same as when inserted manually), the same functional,  
same RMT, same K points and same convergence criteria the energy converged to


-5752.17735109 Ry. 




Transforming the energy difference between the 2 calculations gives 195 
kcal/mol. The same happened when doing the same for other systems. 




My question is, ¿shouldn't I get the same energy in both calculations since 
it's the same system, same coordinates and the input was prepared equally 
except for the symmetry? 

Since I'm trying to calculate interaction energies using different subsystems, 
some with and some without symmetry, this is a relevant question to my 
research. 







Greetings, 




Bruno L





-- 


Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody else 
has thought"
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Re: [Wien] SCF and symmetry

2015-11-30 Thread Peter Blaha 

The energies you posted are identical !

Anyway: I hope you did not just copy the case.klist file from the low to 
the high-symmetry case ??


Otherwise: send me your 2 struct files together with the description of 
the chosen calculational parameters (everything which is non-default) to 
my private email.


Am 01.12.2015 um 03:00 schrieb Bruno Landeros:

I'm studying a molecular crystal in which two different molecules form
an 1:1 adduct. There are 2 molecules of each kind (4 in total) in the
unit cell. There are 19 atoms in the asymmetric unit, and since it
belongs to the P21/c spacegroup, a total of 76 atoms are contained in
the unit cell. I was trying to find a possible mistake when calculating
interaction energies and I found the next problem:

If I calculate the SCF by manually inserting the 76 positions and giving
it a P1 symmetry the energy converged to
-5752.17735109 Ry.

If I calculate the SCF by inserting the 19 atoms of the asymmetric unit
with the correct symmetry and let the program to generate the rest of
the positions (which where exactly the same as when inserted manually),
the same functional,  same RMT, same K points and same convergence
criteria the energy converged to
-5752.17735109 Ry.

Transforming the energy difference between the 2 calculations gives 195
kcal/mol. The same happened when doing the same for other systems.

My question is, ¿shouldn't I get the same energy in both calculations
since it's the same system, same coordinates and the input was prepared
equally except for the symmetry?
Since I'm trying to calculate interaction energies using different
subsystems, some with and some without symmetry, this is a relevant
question to my research.


Greetings,

Bruno L


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Re: [Wien] SCF and symmetry

2015-11-30 Thread Laurence Marks 
Typos in your energies?

On Mon, Nov 30, 2015 at 8:00 PM, Bruno Landeros 
wrote:

> I'm studying a molecular crystal in which two different molecules form an
> 1:1 adduct. There are 2 molecules of each kind (4 in total) in the unit
> cell. There are 19 atoms in the asymmetric unit, and since it belongs to
> the P21/c spacegroup, a total of 76 atoms are contained in the unit cell. I
> was trying to find a possible mistake when calculating interaction energies
> and I found the next problem:
>
> If I calculate the SCF by manually inserting the 76 positions and giving
> it a P1 symmetry the energy converged to
> -5752.17735109 Ry.
>
> If I calculate the SCF by inserting the 19 atoms of the asymmetric unit
> with the correct symmetry and let the program to generate the rest of the
> positions (which where exactly the same as when inserted manually), the
> same functional,  same RMT, same K points and same convergence criteria the
> energy converged to
> -5752.17735109 Ry.
>
> Transforming the energy difference between the 2 calculations gives 195
> kcal/mol. The same happened when doing the same for other systems.
>
> My question is, ¿shouldn't I get the same energy in both calculations
> since it's the same system, same coordinates and the input was prepared
> equally except for the symmetry?
> Since I'm trying to calculate interaction energies using different
> subsystems, some with and some without symmetry, this is a relevant
> question to my research.
>
>
> Greetings,
>
> Bruno L
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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