[Wien] QTL WARN differ between lapw2 and lapw2 -qtl

[Jichao Chang]

Dear WIEN2k users,
My Question:
1) Why "x lapw2" and "x lapw2 -qtl" show a different warning?

Description:
I caliculate fcc Ni( struct file is attached below) by "run_lapw -p -ec
0.0001 -cc 0.0001"and I got QTL-B warn from scf file:
```
:WARN : QTL-B value eq.   2.82 in Band of energy   0.64306  ATOM=1  L=
2
:WARN : You should change the E-parameter for this atom and L-value in
case.in1 (or try the -in1new switch)
```

OK, to research the problem, I caliculate QTL value from "x lapw2 -p -qtl."
But there was only this warn( this is ok because I don' interest in energy
~ 2.0Ry ):
```
QTL-B VALUE .EQ.   52.52583 in Band of energy   2.21312  ATOM=1  L=  2
 Check for ghostbands or EIGENVALUES BELOW XX messages
 Adjust your Energy-parameters for this ATOM and L (or use -in1new switch),
check RMTs  !!!
```

And QTL for Band energy 0.64306:
  BAND9  E=  0.64306  WEIGHT=-0.0009021
   L= 0 L= 1 L= 2 D-EG:   D-T2G:L= 3
 QINSID:   3.9478  19.1584  64.5465  28.0223  36.5242   0.2695
 Q(U)  :   3.9410  19.1380  61.7270  26.8170  34.9100   0.2690
 Q(UE) :   0.0070   0.0190   2.8190   1.2050   1.6140   0.
 QOUT  :   11.9931

I think that there is no strange behavior(Q(U)>>Q(UE)). So, there should be
no QTL-B warn.
Please teach me where is my mistake.

Note:
1) WIEN2k version is 17_1
2) I took Ni_RMT=2.32, RKMAX=9.0 and lvns=10.
3) I try to run_lapw with "-in1new 2" option, but this does not vanish this
warning.
4) I try to change EPARAMETER=0.3(0.4, 0.5). I think this is reasonable for
this situation(EF=0.568), but these do not vanish this warning also.
5) My struct file is following:
```
F   LATTICE,NONEQUIV.ATOMS:  1
225_Fm-3m
MODE OF CALC=RELA
unit=ang
  6.614044  6.614044  6.614044 90.00 90.00
90.00
ATOM   1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 2
Ni NPT=  781  R0=0.5000 RMT= 2.32Z:
28.000
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
```

With Best regards,
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[Wien] XCPOT3 - Error

[chin Sabsu]

Hello,
What I asked about IFFT parameters in that if they should be same in all cases 
then I have a problem now:
I run ZrO2 (monoclinic) for optimization and getting "XCPOT3 - Error" at the 
beginning of the one middle scf step while I have used Gmax=24. I am sure if I 
use IFFt as  0 0 0 2 then this problem will be no more but then what about the 
IFFT parameter in Zr and O?
 
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[Wien] qtlb erro of Ba

[chin Sabsu]

Dear Sir,I faced QTL-B error and I changed Ef in case.in1 to -0.5 but it 
automatically restored to the original value after a couple of cycles.
Please suggest me what should I change so that the qtlb error do not occur. I 
also used in1new 2 and the scf went more than 70 cycles and  I again saw QTLb 
error.   

case.in1
WFFIL  EF=-.1480480475330523   (WFFIL, WFPRI, ENFIL, SUPWF) 
  9.70 10   4   ELPA pxq hm (R-MT*K-MAX,MAX L IN 
WF,V-NMT,lib,gridshape,hm/lm)
 -.3510666336   4   0  global e-param with N other choices, napw 
 0   -0.194 0.000 CONT 1 
 0   -2.432 0.000 CONT 1 
 1   -0.524 0.000 CONT 1 
 1   -1.272 0.000 CONT 1 
K-VECTORS FROM UNIT:4   -9.0   1.5    12   emin / de (emax=Ef+de) / nband
case.scf2

:WARN : QTL-B value eq.   4.29 in Band of energy  -1.27242  ATOM=    1  L=  1
:WARN : You should change the E-parameter for this atom and L-value in case.in1 
(or try the -in1new switch)


:WARN : QTL-B value eq.  52.40 in Band of energy  -0.77341  ATOM=    1  L=  1
:WARN : You should change the E-parameter for this atom and L-value in case.in1 
(or try the -in1new switch)


A solution is mentioned here [1, 2] but I could not understand how to use it.
[1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09819.html
[2] http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html


In Ref 1 it is recommended to use a small rmt for Ba that I do not want to use 
as I am using the same parameters as reported 1n paper.In ref, it is reported 
to remove the last line of the corresponding L (here it might be  1   -1.272
 0.000 CONT 1. Is it?) I removed it and changed 4  to 3 in the third line but 
still qtlb error occurring. 

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Re: [Wien] O2 molecule continue (rmt issue)

[Laurence Marks]

N.N.B., instead of a smaller ecut one can use .lcore. Sometimes this also
improves convergence.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Nov 13, 2017 2:12 PM, "Laurence Marks"  wrote:

> "besides the statement: be careful with the energy parameter (very fine
> E-search in case.in1)"
> N.B., one does not need a fine search in the more recent Wien2k, only in
> the older versions.
>
> I seem to remember that GMax 20 mainly cancels out for LDA/GGA -- I would
> always use it (or more) for a meta GGA.
>
> _
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
>
> On Nov 13, 2017 2:00 PM, "Peter Blaha" 
> wrote:
>
> > 1- Computing the atomic energies of atoms like N and P in an FCC cell is
> > ok, however for O atom the high symmetry of the FCC cell results in 1/3
> > occupancies (for the 4th p electron of O) in the spin down case. Only
> > using a lower symmetry cell (orthorhombic) for O atom eliminates this
> issue.
>
> This is true, however, for O this is a very small (negligible) energy
> difference. It is a bit more important (also to help convergence) for
> transition metals or even lanthanides.
>
> > 2- For very small RMTs (e.g. 1.1 for O) one needs a large value of Gmax
> > (~20).
>
> Again true. GMAX for small spheres has some effect on E-tot. I have not
> cross checked if this truncation cancels out in the energy differences.
>
> > Using RMT = 1.1 for O in a compound will require one to use too small
> > RMTs for large atoms. For example if we use RMT = 1.1 for O in compounds
> > like SnO2, this will require one to use an RMT ~ 1.6 for Sn (RMTs
> > difference should not be > 30 %). This means that the ecut should be set
> > < -9.8 Ry which includes the 4s electrons to valence states. What are
> > the consequences?
>
> Without test: I would "break" my own rules and set the Sn sphere still
> to 2.0 or 2.2 (such that no core leakage occurs at ecut=-6). I would not
> expect ghostbands coming up. This rule usually applies to cases where
> one atom could have very large RMT (2.5 or even larger) and probably
> converges rapidly (eg. alkali(earth) atoms in TM perovskites, ...)
>
> But in principle there is nothing to say against Sn 4s as valence,
> besides the statement: be careful with the energy parameter (very fine
> E-search in case.in1) and make sure that RKmax is sufficient for such
> localized states.
>
>
> >
> > Best Regards,
> >
> > Alay
> >
> >
> >
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> >
>
> --
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Re: [Wien] O2 molecule continue (rmt issue)

[Laurence Marks]

"besides the statement: be careful with the energy parameter (very fine
E-search in case.in1)"
N.B., one does not need a fine search in the more recent Wien2k, only in
the older versions.

I seem to remember that GMax 20 mainly cancels out for LDA/GGA -- I would
always use it (or more) for a meta GGA.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Nov 13, 2017 2:00 PM, "Peter Blaha"  wrote:

> 1- Computing the atomic energies of atoms like N and P in an FCC cell is
> ok, however for O atom the high symmetry of the FCC cell results in 1/3
> occupancies (for the 4th p electron of O) in the spin down case. Only
> using a lower symmetry cell (orthorhombic) for O atom eliminates this
issue.

This is true, however, for O this is a very small (negligible) energy
difference. It is a bit more important (also to help convergence) for
transition metals or even lanthanides.

> 2- For very small RMTs (e.g. 1.1 for O) one needs a large value of Gmax
> (~20).

Again true. GMAX for small spheres has some effect on E-tot. I have not
cross checked if this truncation cancels out in the energy differences.

> Using RMT = 1.1 for O in a compound will require one to use too small
> RMTs for large atoms. For example if we use RMT = 1.1 for O in compounds
> like SnO2, this will require one to use an RMT ~ 1.6 for Sn (RMTs
> difference should not be > 30 %). This means that the ecut should be set
> < -9.8 Ry which includes the 4s electrons to valence states. What are
> the consequences?

Without test: I would "break" my own rules and set the Sn sphere still
to 2.0 or 2.2 (such that no core leakage occurs at ecut=-6). I would not
expect ghostbands coming up. This rule usually applies to cases where
one atom could have very large RMT (2.5 or even larger) and probably
converges rapidly (eg. alkali(earth) atoms in TM perovskites, ...)

But in principle there is nothing to say against Sn 4s as valence,
besides the statement: be careful with the energy parameter (very fine
E-search in case.in1) and make sure that RKmax is sufficient for such
localized states.


>
> Best Regards,
>
> Alay
>
>
>
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--
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Re: [Wien] O2 molecule continue (rmt issue)

[Peter Blaha]

1- Computing the atomic energies of atoms like N and P in an FCC cell is 
ok, however for O atom the high symmetry of the FCC cell results in 1/3 
occupancies (for the 4th p electron of O) in the spin down case. Only 
using a lower symmetry cell (orthorhombic) for O atom eliminates this issue.


This is true, however, for O this is a very small (negligible) energy 
difference. It is a bit more important (also to help convergence) for 
transition metals or even lanthanides.


2- For very small RMTs (e.g. 1.1 for O) one needs a large value of Gmax 
(~20).


Again true. GMAX for small spheres has some effect on E-tot. I have not 
cross checked if this truncation cancels out in the energy differences.


Using RMT = 1.1 for O in a compound will require one to use too small 
RMTs for large atoms. For example if we use RMT = 1.1 for O in compounds 
like SnO2, this will require one to use an RMT ~ 1.6 for Sn (RMTs 
difference should not be > 30 %). This means that the ecut should be set 
< -9.8 Ry which includes the 4s electrons to valence states. What are 
the consequences?


Without test: I would "break" my own rules and set the Sn sphere still 
to 2.0 or 2.2 (such that no core leakage occurs at ecut=-6). I would not 
expect ghostbands coming up. This rule usually applies to cases where 
one atom could have very large RMT (2.5 or even larger) and probably 
converges rapidly (eg. alkali(earth) atoms in TM perovskites, ...)


But in principle there is nothing to say against Sn 4s as valence, 
besides the statement: be careful with the energy parameter (very fine 
E-search in case.in1) and make sure that RKmax is sufficient for such 
localized states.





Best Regards,

Alay



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Re: [Wien] O2 molecule continue (rmt issue)

[SM Alay-e-Abbas]

Good to see more details added to the FAQ on cohesive/formation energies. I
have two suggestions for the new FAQ on cohesive energies

1- Computing the atomic energies of atoms like N and P in an FCC cell is
ok, however for O atom the high symmetry of the FCC cell results in 1/3
occupancies (for the 4th p electron of O) in the spin down case. Only using
a lower symmetry cell (orthorhombic) for O atom eliminates this issue.

2- For very small RMTs (e.g. 1.1 for O) one needs a large value of Gmax
(~20).

and one question

Using RMT = 1.1 for O in a compound will require one to use too small RMTs
for large atoms. For example if we use RMT = 1.1 for O in compounds like
SnO2, this will require one to use an RMT ~ 1.6 for Sn (RMTs difference
should not be > 30 %). This means that the ecut should be set < -9.8 Ry
which includes the 4s electrons to valence states. What are the
consequences?

Best Regards,

Alay
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Re: [Wien] O2 molecule continue (rmt issue)

[chin Sabsu]

Thanks Sir for the nice explanation and introducing one more factor  "IFFT". 
Sometimes we get XCOPT error and we set it 0 0  0 2. So I was doing wrong. If I 
was doing three compounds A, B, and C then let for A, and B everything was okay 
but for C the linear dependency failed then I set IFFT to 0 0 0 2 for system C 
only.Thanks for the information.Let me try to reproduce some results and then I 
will get back here if I face any difficulty.
Sincerely,Chin
  

On Monday, 13 November 2017 11:00 PM, Peter Blaha 
 wrote:
 

 Thanks for the correction.

With respect to your other questions:

In order to save cpu time, I would do (at least for the more complicated 
compounds, not necessarily for BaO, which is fast anyway) all 
calculations with "standard RMTs" (volume optimization, optimization of 
internal parameters, ...).
Only when I've found the minimum structure, I'd get the final total 
energy for this minimum structure with a setup using RMT(O)=1.1 and 
RKMAX=6.

And of course, whenever you compare total energies of different phases, 
structures, compounds, ... the computational parameters must be 
"consistent". This means,
i) at the end all RMTs should be the same (so choose RMT(Zr) and RMT(Ba) 
such, that they can be identical in all cases).
ii) use either "converged" (increase k-mesh until Etot is constant) or 
at least "equivalent" k-meshes (a cell with 2 formulae units should use 
eg. a 2x2x2 k-mesh, while the cell with one FU should have a 4x4x4 k-mesh).
iii) consistent RKmax (see faq)
iv) identical E-parameter settings, IFFT factors, GMAX, LVNS, 

Hope this is clear now.

Am 13.11.2017 um 17:16 schrieb chin Sabsu:
> Thank you very much Sir for a very nice NOTE.
> 
> I suggest one correction and two more queries:
> 
> Correction: The RKmax 5.6 in the sentence "Then you should do atom A 
> with RKmax=7/2.5*2.0=5.6" should be replaced by 7/2*2.5=8.75!!
> 
> Query: 1. I could not understand what is the purpose of another 
> calculation ( the last point of the NOTE: To have consistent total 
> energies... end also rerun"). Maybe you forgot to mention the use of 
> another calculation at RKmax 6. Either this may be added to previous any 
> calculation for energy correction or something else. Please make it more 
> clear.
> 
> Query: 2. The RMT of O in BaZrO3, BaO and ZrO2 should be same or it is a 
> matter of stable phases of elements only (we may care for rmt of O in 
> BaO separately and for ZrO2 separately). Because the RMT of O2 is 1.14 
> (after this note) and then for O in O/BaO/ BaZrO3 it is 2.5/2.5/1.90.
> What I understood from the NOTE is: deal O2 separately with rmt 1.14 and 
> RKmax 6. Then the RMT of O should be 1.9 (rmt of O in BaZrO3) in BaO, O, 
> and ZrO2 and the same should hold true for Ba and Zr. Please need your 
> comment.
> 
> 
> 
> Forgive me if I am not putting the queries well.  I will try to put in 
> better if anyone does not understand above.
> 
> 
> On Monday, 13 November 2017 9:17 PM, Peter Blaha 
>  wrote:
> 
> 
> Please check the faq pages at  www.wien2k.at/reg_user/faq.
> 
> I've made a couple of modifications and there is a page for cohesive and
> formation energies.
> 
> Any suggestions are welcome.
> 
> Peter Blaha
> 
> On 11/13/2017 11:50 AM, Peter Blaha wrote:
>  > You must modify your O2 struct file.
>  >
>  > Make the 2 oxygens "equivalent", i.e. you should have only ONE
>  > non-equivalent atomic site (NAT=1), but MULT=2 for the 2 oxygens.
>  >
>  > This will produce inversion symmetry and all calculations will take less
>  > time and memory !!!
>  >
>  > 
>  >
>  > And yes: at the end you must check E-to for your compound (eg. BaO) at
>  > the E-minimum (after Volume optimization) with an extra calculation
>  > where you put the small O-spheres.
>  >
>  > 
>  >
>  > And you must use "equivalent RKmax" values for different compounds
>  > (always corresponding to the smallest spheres: Eg. BaO with RMT 2.2 and
>  > O 1.1 for Ba and O, respectively, use RKmax=6. When you do the metallic
>  > Ba, use identical RMT, but RKmax= 6/1.1*2.2=12 
>  >
>  > I'm preparing a faq page on this topic, which should come up on
>  > www.wien2k.at in a few hours.
>  >
>  >
>  > On 11/12/2017 09:11 PM, chin Sabsu wrote:
>  >> Dear Prof. Alay/Peter/Marks/Stefaan or any expert user
>  >>
>  >> As you know molecule calculations take much time (I received your reply
>  >> to my previous query) and as suggested by you all these molecules need
>  >> some good HPC facility that I do not have.
>  >>
>  >> Therefore, to avoid the multiple heavy repetitive calculations or O2
>  >> molecule, I need some hints on rmt issue from atomic to crystalline
>  >> structures.
>  >>
>  >>
>  >> As Prof. Marks and Alay said in my previous post [1, 2] that what
>  >> whatever rmt I take for O2 molecule it should be same for all oxides
>  >> means for all Oxygens in the system of BaZrO3 (BaO, 

Re: [Wien] O2 molecule continue (rmt issue)

[Laurence Marks]

Let me add one important thing to what Peter sent. My experience is that
the atomic positions are only weakly sensitive to the exact parameters
used, although this may not be true if you are doing phonons. Hence it has
always worked well for me to calculate (including MSR1a relaxations) using
decent parameters, and only at the end when everything is done use
clmextrapol to make all the RMTs, k-points, oversampling, RKMAX etc
consistent.

One caveat. If you are exploring a large set of different possible
structures (e.g. for a surface) it does help to stay somewhat consistent,
as you can then prescreen structures whose energies are way high (e.g.
1eV/1x1 higher) and you don't need to perfect them.

On Mon, Nov 13, 2017 at 11:30 AM, Peter Blaha 
wrote:

> Thanks for the correction.
>
> With respect to your other questions:
>
> In order to save cpu time, I would do (at least for the more complicated
> compounds, not necessarily for BaO, which is fast anyway) all
> calculations with "standard RMTs" (volume optimization, optimization of
> internal parameters, ...).
> Only when I've found the minimum structure, I'd get the final total
> energy for this minimum structure with a setup using RMT(O)=1.1 and
> RKMAX=6.
>
> And of course, whenever you compare total energies of different phases,
> structures, compounds, ... the computational parameters must be
> "consistent". This means,
> i) at the end all RMTs should be the same (so choose RMT(Zr) and RMT(Ba)
> such, that they can be identical in all cases).
> ii) use either "converged" (increase k-mesh until Etot is constant) or
> at least "equivalent" k-meshes (a cell with 2 formulae units should use
> eg. a 2x2x2 k-mesh, while the cell with one FU should have a 4x4x4 k-mesh).
> iii) consistent RKmax (see faq)
> iv) identical E-parameter settings, IFFT factors, GMAX, LVNS, 
>
> Hope this is clear now.
>
> Am 13.11.2017 um 17:16 schrieb chin Sabsu:
> > Thank you very much Sir for a very nice NOTE.
> >
> > I suggest one correction and two more queries:
> >
> > Correction: The RKmax 5.6 in the sentence "Then you should do atom A
> > with RKmax=7/2.5*2.0=5.6" should be replaced by 7/2*2.5=8.75!!
> >
> > Query: 1. I could not understand what is the purpose of another
> > calculation ( the last point of the NOTE: To have consistent total
> > energies... end also rerun"). Maybe you forgot to mention the use of
> > another calculation at RKmax 6. Either this may be added to previous any
> > calculation for energy correction or something else. Please make it more
> > clear.
> >
> > Query: 2. The RMT of O in BaZrO3, BaO and ZrO2 should be same or it is a
> > matter of stable phases of elements only (we may care for rmt of O in
> > BaO separately and for ZrO2 separately). Because the RMT of O2 is 1.14
> > (after this note) and then for O in O/BaO/ BaZrO3 it is 2.5/2.5/1.90.
> > What I understood from the NOTE is: deal O2 separately with rmt 1.14 and
> > RKmax 6. Then the RMT of O should be 1.9 (rmt of O in BaZrO3) in BaO, O,
> > and ZrO2 and the same should hold true for Ba and Zr. Please need your
> > comment.
> >
> >
> >
> > Forgive me if I am not putting the queries well.  I will try to put in
> > better if anyone does not understand above.
> >
> >
> > On Monday, 13 November 2017 9:17 PM, Peter Blaha
> >  wrote:
> >
> >
> > Please check the faq pages at  www.wien2k.at/reg_user/faq.
> >
> > I've made a couple of modifications and there is a page for cohesive and
> > formation energies.
> >
> > Any suggestions are welcome.
> >
> > Peter Blaha
> >
> > On 11/13/2017 11:50 AM, Peter Blaha wrote:
> >  > You must modify your O2 struct file.
> >  >
> >  > Make the 2 oxygens "equivalent", i.e. you should have only ONE
> >  > non-equivalent atomic site (NAT=1), but MULT=2 for the 2 oxygens.
> >  >
> >  > This will produce inversion symmetry and all calculations will take
> less
> >  > time and memory !!!
> >  >
> >  > 
> >  >
> >  > And yes: at the end you must check E-to for your compound (eg. BaO) at
> >  > the E-minimum (after Volume optimization) with an extra calculation
> >  > where you put the small O-spheres.
> >  >
> >  > 
> >  >
> >  > And you must use "equivalent RKmax" values for different compounds
> >  > (always corresponding to the smallest spheres: Eg. BaO with RMT 2.2
> and
> >  > O 1.1 for Ba and O, respectively, use RKmax=6. When you do the
> metallic
> >  > Ba, use identical RMT, but RKmax= 6/1.1*2.2=12 
> >  >
> >  > I'm preparing a faq page on this topic, which should come up on
> >  > www.wien2k.at in a few hours.
> >  >
> >  >
> >  > On 11/12/2017 09:11 PM, chin Sabsu wrote:
> >  >> Dear Prof. Alay/Peter/Marks/Stefaan or any expert user
> >  >>
> >  >> As you know molecule calculations take much time (I received your
> reply
> >  >> to my previous query) and as suggested by you all these molecules
> need
> >  >> some good HPC facility that I do not 

Re: [Wien] O2 molecule continue (rmt issue)

[Peter Blaha]

Thanks for the correction.

With respect to your other questions:

In order to save cpu time, I would do (at least for the more complicated 
compounds, not necessarily for BaO, which is fast anyway) all 
calculations with "standard RMTs" (volume optimization, optimization of 
internal parameters, ...).
Only when I've found the minimum structure, I'd get the final total 
energy for this minimum structure with a setup using RMT(O)=1.1 and 
RKMAX=6.


And of course, whenever you compare total energies of different phases, 
structures, compounds, ... the computational parameters must be 
"consistent". This means,
i) at the end all RMTs should be the same (so choose RMT(Zr) and RMT(Ba) 
such, that they can be identical in all cases).
ii) use either "converged" (increase k-mesh until Etot is constant) or 
at least "equivalent" k-meshes (a cell with 2 formulae units should use 
eg. a 2x2x2 k-mesh, while the cell with one FU should have a 4x4x4 k-mesh).

iii) consistent RKmax (see faq)
iv) identical E-parameter settings, IFFT factors, GMAX, LVNS, 

Hope this is clear now.

Am 13.11.2017 um 17:16 schrieb chin Sabsu:

Thank you very much Sir for a very nice NOTE.

I suggest one correction and two more queries:

Correction: The RKmax 5.6 in the sentence "Then you should do atom A 
with RKmax=7/2.5*2.0=5.6" should be replaced by 7/2*2.5=8.75!!


Query: 1. I could not understand what is the purpose of another 
calculation ( the last point of the NOTE: To have consistent total 
energies... end also rerun"). Maybe you forgot to mention the use of 
another calculation at RKmax 6. Either this may be added to previous any 
calculation for energy correction or something else. Please make it more 
clear.


Query: 2. The RMT of O in BaZrO3, BaO and ZrO2 should be same or it is a 
matter of stable phases of elements only (we may care for rmt of O in 
BaO separately and for ZrO2 separately). Because the RMT of O2 is 1.14 
(after this note) and then for O in O/BaO/ BaZrO3 it is 2.5/2.5/1.90.
What I understood from the NOTE is: deal O2 separately with rmt 1.14 and 
RKmax 6. Then the RMT of O should be 1.9 (rmt of O in BaZrO3) in BaO, O, 
and ZrO2 and the same should hold true for Ba and Zr. Please need your 
comment.




Forgive me if I am not putting the queries well.  I will try to put in 
better if anyone does not understand above.



On Monday, 13 November 2017 9:17 PM, Peter Blaha 
 wrote:



Please check the faq pages at  www.wien2k.at/reg_user/faq.

I've made a couple of modifications and there is a page for cohesive and
formation energies.

Any suggestions are welcome.

Peter Blaha

On 11/13/2017 11:50 AM, Peter Blaha wrote:
 > You must modify your O2 struct file.
 >
 > Make the 2 oxygens "equivalent", i.e. you should have only ONE
 > non-equivalent atomic site (NAT=1), but MULT=2 for the 2 oxygens.
 >
 > This will produce inversion symmetry and all calculations will take less
 > time and memory !!!
 >
 > 
 >
 > And yes: at the end you must check E-to for your compound (eg. BaO) at
 > the E-minimum (after Volume optimization) with an extra calculation
 > where you put the small O-spheres.
 >
 > 
 >
 > And you must use "equivalent RKmax" values for different compounds
 > (always corresponding to the smallest spheres: Eg. BaO with RMT 2.2 and
 > O 1.1 for Ba and O, respectively, use RKmax=6. When you do the metallic
 > Ba, use identical RMT, but RKmax= 6/1.1*2.2=12 
 >
 > I'm preparing a faq page on this topic, which should come up on
 > www.wien2k.at in a few hours.
 >
 >
 > On 11/12/2017 09:11 PM, chin Sabsu wrote:
 >> Dear Prof. Alay/Peter/Marks/Stefaan or any expert user
 >>
 >> As you know molecule calculations take much time (I received your reply
 >> to my previous query) and as suggested by you all these molecules need
 >> some good HPC facility that I do not have.
 >>
 >> Therefore, to avoid the multiple heavy repetitive calculations or O2
 >> molecule, I need some hints on rmt issue from atomic to crystalline
 >> structures.
 >>
 >>
 >> As Prof. Marks and Alay said in my previous post [1, 2] that what
 >> whatever rmt I take for O2 molecule it should be same for all oxides
 >> means for all Oxygens in the system of BaZrO3 (BaO, ZrO2, O, etc) and
 >> this also should apply to Ba (Ba atom and crystal, BaO, BaZrO3) and Zr
 >> (Zr atom and Zr crystal, ZrO2).
 >>
 >> Means the rmt must be same for all same elements for all components of
 >> the calculations.    Is it?
 >>
 >> If the above statement remains true then I could not manage the same rmt
 >> for Oxygen in all structures: O, O2, BaO, and BaZrO3; Barium in Ba, Ba2,
 >> BaO, and BaZrO3; and same hold for Zr.  For example, for O2 I have 1.16
 >> rmt then for O/BaO/ BaZrO3 it is 2.5/2.51.90  which is quite different
 >> from O2 [I am sending all structure in in your email as I am not able to
 >> send here].
 >>
 >> How should I fix this?  Is it okay if I use rmt set manually?
 >>
 

Re: [Wien] O2 molecule continue (rmt issue)

[chin Sabsu]

Thank you very much Sir for a very nice NOTE.
I suggest one correction and two more queries:
Correction: The RKmax 5.6 in the sentence "Then you should do atom A with 
RKmax=7/2.5*2.0=5.6" should be replaced by  7/2*2.5=8.75!!
Query: 1. I could not understand what is the purpose of another calculation ( 
the last point of the NOTE: To have consistent total energies... end also 
rerun"). Maybe you forgot to mention the use of another calculation at RKmax 6. 
Either this may be added to previous any calculation for energy correction or 
something else. Please make it more clear.
Query: 2. The RMT of O in BaZrO3, BaO and ZrO2 should be same or it is a matter 
of stable phases of elements only (we may care for rmt of O in BaO separately 
and for ZrO2 separately). Because the RMT of O2 is 1.14 (after this note) and 
then for O in O/BaO/ BaZrO3 it is 2.5/2.5/1.90.   
What I understood from the NOTE is: deal O2 separately with rmt 1.14 and RKmax 
6. Then the RMT of O should be 1.9 (rmt of O in BaZrO3) in BaO, O, and ZrO2 and 
the same should hold true for Ba and Zr. Please need your comment.


Forgive me if I am not putting the queries well.  I will try to put in better 
if anyone does not understand above.
 

On Monday, 13 November 2017 9:17 PM, Peter Blaha 
 wrote:
 

 Please check the faq pages at  www.wien2k.at/reg_user/faq.

I've made a couple of modifications and there is a page for cohesive and 
formation energies.

Any suggestions are welcome.

Peter Blaha

On 11/13/2017 11:50 AM, Peter Blaha wrote:
> You must modify your O2 struct file.
>
> Make the 2 oxygens "equivalent", i.e. you should have only ONE
> non-equivalent atomic site (NAT=1), but MULT=2 for the 2 oxygens.
>
> This will produce inversion symmetry and all calculations will take less
> time and memory !!!
>
> 
>
> And yes: at the end you must check E-to for your compound (eg. BaO) at
> the E-minimum (after Volume optimization) with an extra calculation
> where you put the small O-spheres.
>
> 
>
> And you must use "equivalent RKmax" values for different compounds
> (always corresponding to the smallest spheres: Eg. BaO with RMT 2.2 and
> O 1.1 for Ba and O, respectively, use RKmax=6. When you do the metallic
> Ba, use identical RMT, but RKmax= 6/1.1*2.2=12 
>
> I'm preparing a faq page on this topic, which should come up on
> www.wien2k.at in a few hours.
>
>
> On 11/12/2017 09:11 PM, chin Sabsu wrote:
>> Dear Prof. Alay/Peter/Marks/Stefaan or any expert user
>>
>> As you know molecule calculations take much time (I received your reply
>> to my previous query) and as suggested by you all these molecules need
>> some good HPC facility that I do not have.
>>
>> Therefore, to avoid the multiple heavy repetitive calculations or O2
>> molecule, I need some hints on rmt issue from atomic to crystalline
>> structures.
>>
>>
>> As Prof. Marks and Alay said in my previous post [1, 2] that what
>> whatever rmt I take for O2 molecule it should be same for all oxides
>> means for all Oxygens in the system of BaZrO3 (BaO, ZrO2, O, etc) and
>> this also should apply to Ba (Ba atom and crystal, BaO, BaZrO3) and Zr
>> (Zr atom and Zr crystal, ZrO2).
>>
>> Means the rmt must be same for all same elements for all components of
>> the calculations.    Is it?
>>
>> If the above statement remains true then I could not manage the same rmt
>> for Oxygen in all structures: O, O2, BaO, and BaZrO3; Barium in Ba, Ba2,
>> BaO, and BaZrO3; and same hold for Zr.  For example, for O2 I have 1.16
>> rmt then for O/BaO/ BaZrO3 it is 2.5/2.51.90  which is quite different
>> from O2 [I am sending all structure in in your email as I am not able to
>> send here].
>>
>> How should I fix this?  Is it okay if I use rmt set manually?
>>
>> I am so confused and on limited resources, I am not able to start the
>> calculation. Your help will be much helpful and will be appreciated.
>>
>>
>> [1] Re: [Wien] :WARN : WARNING: RKmax reduced due to NMATMAX
>> 
>>
>>
>> [2]
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16736.html
>>
>>
>>
>> Thank you in advance,
>>
>> Chin Sabsu
>>
>>
>> ___
>> 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.at    WIEN2k: http://www.wien2k.at
WWW:  http://www.imc.tuwien.ac.at/TC_Blaha
--

Re: [Wien] O2 molecule continue (rmt issue)

[Peter Blaha]

Please check the faq pages at  www.wien2k.at/reg_user/faq.

I've made a couple of modifications and there is a page for cohesive and 
formation energies.


Any suggestions are welcome.

Peter Blaha

On 11/13/2017 11:50 AM, Peter Blaha wrote:

You must modify your O2 struct file.

Make the 2 oxygens "equivalent", i.e. you should have only ONE
non-equivalent atomic site (NAT=1), but MULT=2 for the 2 oxygens.

This will produce inversion symmetry and all calculations will take less
time and memory !!!



And yes: at the end you must check E-to for your compound (eg. BaO) at
the E-minimum (after Volume optimization) with an extra calculation
where you put the small O-spheres.



And you must use "equivalent RKmax" values for different compounds
(always corresponding to the smallest spheres: Eg. BaO with RMT 2.2 and
O 1.1 for Ba and O, respectively, use RKmax=6. When you do the metallic
Ba, use identical RMT, but RKmax= 6/1.1*2.2=12 

I'm preparing a faq page on this topic, which should come up on
www.wien2k.at in a few hours.


On 11/12/2017 09:11 PM, chin Sabsu wrote:

Dear Prof. Alay/Peter/Marks/Stefaan or any expert user

As you know molecule calculations take much time (I received your reply
to my previous query) and as suggested by you all these molecules need
some good HPC facility that I do not have.

Therefore, to avoid the multiple heavy repetitive calculations or O2
molecule, I need some hints on rmt issue from atomic to crystalline
structures.


As Prof. Marks and Alay said in my previous post [1, 2] that what
whatever rmt I take for O2 molecule it should be same for all oxides
means for all Oxygens in the system of BaZrO3 (BaO, ZrO2, O, etc) and
this also should apply to Ba (Ba atom and crystal, BaO, BaZrO3) and Zr
(Zr atom and Zr crystal, ZrO2).

Means the rmt must be same for all same elements for all components of
the calculations.Is it?

If the above statement remains true then I could not manage the same rmt
for Oxygen in all structures: O, O2, BaO, and BaZrO3; Barium in Ba, Ba2,
BaO, and BaZrO3; and same hold for Zr.  For example, for O2 I have 1.16
rmt then for O/BaO/ BaZrO3 it is 2.5/2.51.90  which is quite different
from O2 [I am sending all structure in in your email as I am not able to
send here].

How should I fix this?  Is it okay if I use rmt set manually?

I am so confused and on limited resources, I am not able to start the
calculation. Your help will be much helpful and will be appreciated.


[1] Re: [Wien] :WARN : WARNING: RKmax reduced due to NMATMAX



[2]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16736.html



Thank you in advance,

Chin Sabsu


___
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/TC_Blaha
--
___
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] O2 molecule continue (rmt issue)

[Peter Blaha]

You must modify your O2 struct file.

Make the 2 oxygens "equivalent", i.e. you should have only ONE 
non-equivalent atomic site (NAT=1), but MULT=2 for the 2 oxygens.


This will produce inversion symmetry and all calculations will take less 
time and memory !!!




And yes: at the end you must check E-to for your compound (eg. BaO) at 
the E-minimum (after Volume optimization) with an extra calculation 
where you put the small O-spheres.




And you must use "equivalent RKmax" values for different compounds 
(always corresponding to the smallest spheres: Eg. BaO with RMT 2.2 and 
O 1.1 for Ba and O, respectively, use RKmax=6. When you do the metallic 
Ba, use identical RMT, but RKmax= 6/1.1*2.2=12 


I'm preparing a faq page on this topic, which should come up on 
www.wien2k.at in a few hours.



On 11/12/2017 09:11 PM, chin Sabsu wrote:

Dear Prof. Alay/Peter/Marks/Stefaan or any expert user

As you know molecule calculations take much time (I received your reply
to my previous query) and as suggested by you all these molecules need
some good HPC facility that I do not have.

Therefore, to avoid the multiple heavy repetitive calculations or O2
molecule, I need some hints on rmt issue from atomic to crystalline
structures.


As Prof. Marks and Alay said in my previous post [1, 2] that what
whatever rmt I take for O2 molecule it should be same for all oxides
means for all Oxygens in the system of BaZrO3 (BaO, ZrO2, O, etc) and
this also should apply to Ba (Ba atom and crystal, BaO, BaZrO3) and Zr
(Zr atom and Zr crystal, ZrO2).

Means the rmt must be same for all same elements for all components of
the calculations.Is it?

If the above statement remains true then I could not manage the same rmt
for Oxygen in all structures: O, O2, BaO, and BaZrO3; Barium in Ba, Ba2,
BaO, and BaZrO3; and same hold for Zr.  For example, for O2 I have 1.16
rmt then for O/BaO/ BaZrO3 it is 2.5/2.51.90  which is quite different
from O2 [I am sending all structure in in your email as I am not able to
send here].

How should I fix this?  Is it okay if I use rmt set manually?

I am so confused and on limited resources, I am not able to start the
calculation. Your help will be much helpful and will be appreciated.


[1] Re: [Wien] :WARN : WARNING: RKmax reduced due to NMATMAX


[2]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16736.html


Thank you in advance,

Chin Sabsu


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--

  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/TC_Blaha
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Re: [Wien] HDLO and LVNS

[pieper]

High Pablo,

I think there is a reasonable amount of information in the UG, including 
a citation for further reading (which I never followed):


UG Version 17.1, ch. 7.5, first par.:

When adding such LOs, make sure their E-parameters are far away from 
each other (typically at least 1 Ry, often 2.4 Ry), otherwise ghostbands 
may occur. In addition (or sometimes, alternatively) a second-derivative 
(HDLO) LO for improved E-linearization of valence bands (in particular 
for d and f-states and large RMTs)[Karsai et al., 2017] can be defined.


So, HD indeed stands for 'higher derivative' in general, and in Wien2k 
2nd derivatives are implemented.


Furthermore, see the 'Interpretive comments' for case.in1 in the UG, 
there especially the comments on NAPWL.


Maybe you also want to note that there is a warning in the OPTICS 
section that HDLO's are not supported in that package.


Best regards,

Martin Pieper

---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 12.11.2017 23:46, schrieb delamora:

Thank you, but I think that the usersguide should have a minimal
explanation, for example, the two lines that you wrote.

-

DE: Wien  en nombre de Gavin
Abo 
ENVIADO: domingo, 12 de noviembre de 2017 12:57 p. m.
PARA: wien@zeus.theochem.tuwien.ac.at
ASUNTO: Re: [Wien] HDLO and LVNS

I believe HD stands for high derivative.  See where it says high
derivative LO (HDLO) in the Computer Physics Communications Vol. 220
p. 230 (2017) article:

https://doi.org/10.1016/j.cpc.2017.07.008

On 11/12/2017 8:22 AM, delamora wrote:


Dear Peter Blaha,
In the 17.1 version the HDLO and LVNS appear;
atom 1 has a large sphere , consider setting HDLOs and/or
larger LVNS
I searched in the usersguide and I did not find much information;
For LVNS there is no explanation, all I found is in 5.1.3;
-lvns L -> in batch mode: LVNS_max (default: 4)
and for HDLO it is not clear what 'HD' stand for

Cheers

Pablo de la Mora

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