Re: [QE-users] TB09, TPSS

[Michal Krompiec]

Dear Reinaldo,
Thanks, it worked for me, too!

Dear All,
This is the corrected patch to PW/src/io_rho_xml.f90, to enable
starting a meta-GGA job from a GGA density:

154a155
>   LOGICAL :: ekin_density_exists
171,174c172,181
<  CALL read_rhog( TRIM(dirname) // "ekin-density", &
  INQUIRE( FILE = TRIM(dirname) // "ekin-density.dat", 
> EXIST=ekin_density_exists)
>  IF ( ekin_density_exists ) THEN
>CALL read_rhog( TRIM(dirname) // "ekin-density", &
>  root_bgrp, intra_bgrp_comm, &
>  ig_l2g, nspin_, rho%kin_g, gamma_only )
>WRITE(stdout,'(5x,"Reading meta-gga kinetic term")')
>  ELSE
> WRITE(stdout,'(5x,"Setting meta-gga kinetic term to 0")')
>rho%kin_g = 1.0
>  ENDIF

Best regards,
Michal

On Thu, 21 May 2020 at 13:54, Reinaldo Pis Diez
 wrote:
>
> Dear Michal
>
> No, there is no need of increasing the resolution of the FFT grid if
> the previous SCAN job converges well. And the SCAN job on top the
> PBE (or other GGA) converges well with default choices, at least for
> the cases I tried.
>
> Regards,
>
> Reinaldo
>
> On 21/5/20 09:35, Michal Krompiec wrote:
> > Dear Reinaldo,
> > Thanks, this sounds very promising! Did you have to use a tighter FFT
> > grid or did the default work fine?
> > Best,
> > Michal Krompiec
> > Merck KGaA
> >
> > On Thu, 21 May 2020 at 13:20, Reinaldo Pis Diez
> >  wrote:
> >> Dear Michal and folks,
> >>
> >> A few days ago I've faced exactly the same problem after recompiling
> >> QE 6.5 with LibXC 4.3.4 to use TB09 to see its effect on the band
> >> gap of some semiconductors.
> >>
> >> What I saw instead is that an scf run of the SCAN functional, also a
> >> metaGGA one, converges smoothly on top of a scf, relax or vc-relax
> >> job using PBE, for example. TB09 and the others metaGGA available
> >> show the divergent behavior you are mentioning.
> >>
> >> Then, I tried a TB09 job on top of the converged SCAN calculation
> >> using restart_mode = 'restart' and the job converged in a few
> >> iterations, no divergence was observed. After the TB09 scf job
> >> converged, I was able to run nscf and bands jobs to obtain both DOS
> >> and band structures.
> >>
> >> I understand this is not a solution, but a workaround as a more
> >> elegant solution is found.
> >>
> >> Regards,
> >>
> >> Reinaldo Pis Diez
> >> Center of Inorganic Chemistry
> >> National University of La Plata
> >> Argentina
> >>
> >>> Dear Paolo,
> >>> I changed io_rho_xml.f90 so that if the kinetic energy density file
> >>> isn't found, the array is set to 0:
> >>>
> >>> 155d144
> >>> <   LOGICAL :: ekin_density_exists
> >>> 172,180c161,164
> >>> <  INQUIRE( FILE=TRIM(dirname) // "ekin-density",
> >>> EXIST=ekin_density_exists)
> >>> <  IF ( ekin_density_exists ) THEN
> >>>  >>> <  root_bgrp, intra_bgrp_comm, &
> >>> <  ig_l2g, nspin_, rho%kin_g, gamma_only )
> >>>  >>> <  ELSE
> >>>  >>> <  ENDIF
> >>>
> >>> Now I can start a TB09 calculation from a PBE density, but still my
> >>> test case diverges immediately (=faster than when starting from
> >>> scratch), regardless of diagonalization method. For example:
> >>>The initial density is read from file :
> >>>./sic.save/charge-density
> >>>
> >>>Starting wfcs from file
> >>>
> >>>total cpu time spent up to now is0.3 secs
> >>>
> >>>Self-consistent Calculation
> >>>
> >>>iteration #  1 ecut=82.00 Ry beta= 0.40
> >>>CG style diagonalization
> >>>
> >>>
> >>>
> >>> %%
> >>>Error in routine c_bands (1):
> >>>too many bands are not converged
> >>>
> >>> %%
> >>>
> >>> I would be very grateful for any suggestions.
> >>> Best,
> >>> Michal
> >>>
> >>> P.S. This is my input file:
> >>> 
> >>>   calculation  = "scf"
> >>>   prefix   = "sic"
> >>> /
> >>>
> >>> 
> >>>   a   =  4.34800e+00
> >>>   ibrav   = 1
> >>>  ecutwfc  = 82
> >>>  ecutrho  = 328
> >>>   nat = 8
> >>>   ntyp= 2
> >>>   occupations = "fixed"
> >>> input_dft='tb09'
> >>> /
> >>> 
> >>>  electron_maxstep = 1000
> >>>  conv_thr = 1e-10
> >>>  mixing_mode  = 'plain'
> >>>  mixing_beta  = 0.4
> >>> startingpot = 'file'
> >>> startingwfc = 'file'
> >>> diagonalization = 'cg'
> >>> /
> >>>
> >>> K_POINTS automatic
> >>> 8 8 8   1 1 1
> >>>
> >>> 

Re: [QE-users] TB09, TPSS

[Reinaldo Pis Diez]

Dear Michal

No, there is no need of increasing the resolution of the FFT grid if 
the previous SCAN job converges well. And the SCAN job on top the 
PBE (or other GGA) converges well with default choices, at least for 
the cases I tried.


Regards,

Reinaldo

On 21/5/20 09:35, Michal Krompiec wrote:

Dear Reinaldo,
Thanks, this sounds very promising! Did you have to use a tighter FFT
grid or did the default work fine?
Best,
Michal Krompiec
Merck KGaA

On Thu, 21 May 2020 at 13:20, Reinaldo Pis Diez
 wrote:

Dear Michal and folks,

A few days ago I've faced exactly the same problem after recompiling
QE 6.5 with LibXC 4.3.4 to use TB09 to see its effect on the band
gap of some semiconductors.

What I saw instead is that an scf run of the SCAN functional, also a
metaGGA one, converges smoothly on top of a scf, relax or vc-relax
job using PBE, for example. TB09 and the others metaGGA available
show the divergent behavior you are mentioning.

Then, I tried a TB09 job on top of the converged SCAN calculation
using restart_mode = 'restart' and the job converged in a few
iterations, no divergence was observed. After the TB09 scf job
converged, I was able to run nscf and bands jobs to obtain both DOS
and band structures.

I understand this is not a solution, but a workaround as a more
elegant solution is found.

Regards,

Reinaldo Pis Diez
Center of Inorganic Chemistry
National University of La Plata
Argentina


Dear Paolo,
I changed io_rho_xml.f90 so that if the kinetic energy density file
isn't found, the array is set to 0:

155d144
<   LOGICAL :: ekin_density_exists
172,180c161,164
<  INQUIRE( FILE=TRIM(dirname) // "ekin-density",
EXIST=ekin_density_exists)
<  IF ( ekin_density_exists ) THEN

Re: [QE-users] TB09, TPSS

[Michal Krompiec]

Dear Reinaldo,
Thanks, this sounds very promising! Did you have to use a tighter FFT
grid or did the default work fine?
Best,
Michal Krompiec
Merck KGaA

On Thu, 21 May 2020 at 13:20, Reinaldo Pis Diez
 wrote:
>
> Dear Michal and folks,
>
> A few days ago I've faced exactly the same problem after recompiling
> QE 6.5 with LibXC 4.3.4 to use TB09 to see its effect on the band
> gap of some semiconductors.
>
> What I saw instead is that an scf run of the SCAN functional, also a
> metaGGA one, converges smoothly on top of a scf, relax or vc-relax
> job using PBE, for example. TB09 and the others metaGGA available
> show the divergent behavior you are mentioning.
>
> Then, I tried a TB09 job on top of the converged SCAN calculation
> using restart_mode = 'restart' and the job converged in a few
> iterations, no divergence was observed. After the TB09 scf job
> converged, I was able to run nscf and bands jobs to obtain both DOS
> and band structures.
>
> I understand this is not a solution, but a workaround as a more
> elegant solution is found.
>
> Regards,
>
> Reinaldo Pis Diez
> Center of Inorganic Chemistry
> National University of La Plata
> Argentina
>
> > Dear Paolo,
> > I changed io_rho_xml.f90 so that if the kinetic energy density file
> > isn't found, the array is set to 0:
> >
> > 155d144
> > <   LOGICAL :: ekin_density_exists
> > 172,180c161,164
> > <  INQUIRE( FILE=TRIM(dirname) // "ekin-density",
> > EXIST=ekin_density_exists)
> > <  IF ( ekin_density_exists ) THEN
> >  > <  root_bgrp, intra_bgrp_comm, &
> > <  ig_l2g, nspin_, rho%kin_g, gamma_only )
> >  > <  ELSE
> >  > <  ENDIF
> >
> > Now I can start a TB09 calculation from a PBE density, but still my
> > test case diverges immediately (=faster than when starting from
> > scratch), regardless of diagonalization method. For example:
> >   The initial density is read from file :
> >   ./sic.save/charge-density
> >
> >   Starting wfcs from file
> >
> >   total cpu time spent up to now is0.3 secs
> >
> >   Self-consistent Calculation
> >
> >   iteration #  1 ecut=82.00 Ry beta= 0.40
> >   CG style diagonalization
> >
> >
> >   
> > %%
> >   Error in routine c_bands (1):
> >   too many bands are not converged
> >   
> > %%
> >
> > I would be very grateful for any suggestions.
> > Best,
> > Michal
> >
> > P.S. This is my input file:
> > 
> >  calculation  = "scf"
> >  prefix   = "sic"
> > /
> >
> > 
> >  a   =  4.34800e+00
> >  ibrav   = 1
> > ecutwfc  = 82
> > ecutrho  = 328
> >  nat = 8
> >  ntyp= 2
> >  occupations = "fixed"
> > input_dft='tb09'
> > /
> > 
> > electron_maxstep = 1000
> > conv_thr = 1e-10
> > mixing_mode  = 'plain'
> > mixing_beta  = 0.4
> >startingpot = 'file'
> >startingwfc = 'file'
> >diagonalization = 'cg'
> > /
> >
> > K_POINTS automatic
> > 8 8 8   1 1 1
> >
> > ATOMIC_SPECIES
> > Si 28.08500  Si.upf
> > C  12.01060  C.upf
> >
> >
> > ATOMIC_POSITIONS {angstrom}
> > Si  0.00   0.00   0.00
> > Si  0.00   2.174000   2.174000
> > Si  2.174000   0.00   2.174000
> > Si  2.174000   2.174000   0.00
> > C   1.087000   1.087000   1.087000
> > C   1.087000   3.261000   3.261000
> > C   3.261000   1.087000   3.261000
> > C   3.261000   3.261000   1.087000
> >
> > On Fri, 8 May 2020 at 09:39, Paolo Giannozzi  wrote:
> >> On Thu, May 7, 2020 at 10:33 PM Michal Krompiec 
> >>  wrote:
> >>
> >>>   it was suggested to start from a density calculated with a different 
> >>> functional, but when I try to read in PBE density, it complains that it 
> >>> cannot read the kinetic energy file (which obviously cannot be there).
> >>
> >> this can be easily changed, I think: just disable the check and set the 
> >> kinetic energy density to zero
> >>
> >>> Should TPSS or SCAN pseudos work better (and where do I get them from)?
> >>
> >> I don't think the problem is in the pseudos but in the nasty numerical 
> >> behavior of meta-GGAs. See for instance here: 
> >> https://gitlab.com/QEF/q-e/-/issues/32. Note that several bugs have been 
> >> fixed in the development version.
> >>
> >> Paolo
> >>
> >>> Thanks,
> >>> Michal Krompiec
> >>> Merck KGaA
> >>>
> >>> ___
> >>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> >>> users mailing list users@lists.quantum-espresso.org
> >>> https://lists.quantum-espresso.org/mailman/listinfo/users
> >>
> >>
> >> --
> >> Paolo 

Re: [QE-users] TB09, TPSS

[Reinaldo Pis Diez]

Dear Michal and folks,

A few days ago I've faced exactly the same problem after recompiling 
QE 6.5 with LibXC 4.3.4 to use TB09 to see its effect on the band 
gap of some semiconductors.


What I saw instead is that an scf run of the SCAN functional, also a 
metaGGA one, converges smoothly on top of a scf, relax or vc-relax 
job using PBE, for example. TB09 and the others metaGGA available 
show the divergent behavior you are mentioning.


Then, I tried a TB09 job on top of the converged SCAN calculation 
using restart_mode = 'restart' and the job converged in a few 
iterations, no divergence was observed. After the TB09 scf job 
converged, I was able to run nscf and bands jobs to obtain both DOS 
and band structures.


I understand this is not a solution, but a workaround as a more 
elegant solution is found.


Regards,

Reinaldo Pis Diez
Center of Inorganic Chemistry
National University of La Plata
Argentina


Dear Paolo,
I changed io_rho_xml.f90 so that if the kinetic energy density file
isn't found, the array is set to 0:

155d144
<   LOGICAL :: ekin_density_exists
172,180c161,164
<  INQUIRE( FILE=TRIM(dirname) // "ekin-density",
EXIST=ekin_density_exists)
<  IF ( ekin_density_exists ) THEN

Re: [QE-users] TB09, TPSS

[Stefano Baroni]

A possibility would be to hack the functional, and gradually “switch on” the 
TB09 functional starting from PBE: something like FUNCT[alpha] = alpha*TB09 + 
(1-alpha)PBE, but this, of course, requires some coding … SB

> On 21 May 2020, at 08:46, Paolo Giannozzi  wrote:
> 
> On Wed, May 20, 2020 at 9:34 PM Michal Krompiec  > wrote:
> I changed io_rho_xml.f90 so that if the kinetic energy density file isn't 
> found, the array is set to 0:
> [...]
> Now I can start a TB09 calculation from a PBE density, but still my test case 
> diverges immediately (...)
> I would be very grateful for any suggestions.
> 
> unfortunately I haven't any. 
> 
> Paolo
> 
> Best,
> Michal
> 
> P.S. This is my input file:
> 
> calculation  = "scf"
> prefix   = "sic"
> /
> 
> 
> a   =  4.34800e+00
> ibrav   = 1
>ecutwfc  = 82
>ecutrho  = 328
> nat = 8
> ntyp= 2
> occupations = "fixed"
> input_dft='tb09'
> /
> 
>electron_maxstep = 1000
>conv_thr = 1e-10
>mixing_mode  = 'plain'
>mixing_beta  = 0.4
>   startingpot = 'file'
>   startingwfc = 'file'
>   diagonalization = 'cg'
> /
> 
> K_POINTS automatic
> 8 8 8   1 1 1
> 
> ATOMIC_SPECIES
> Si 28.08500  Si.upf
> C  12.01060  C.upf
> 
> 
> ATOMIC_POSITIONS {angstrom}
> Si  0.00   0.00   0.00
> Si  0.00   2.174000   2.174000
> Si  2.174000   0.00   2.174000
> Si  2.174000   2.174000   0.00
> C   1.087000   1.087000   1.087000
> C   1.087000   3.261000   3.261000
> C   3.261000   1.087000   3.261000
> C   3.261000   3.261000   1.087000
> 
> On Fri, 8 May 2020 at 09:39, Paolo Giannozzi  > wrote:
> >
> > On Thu, May 7, 2020 at 10:33 PM Michal Krompiec  > > wrote:
> >
> >>
> >>  it was suggested to start from a density calculated with a different 
> >> functional, but when I try to read in PBE density, it complains that it 
> >> cannot read the kinetic energy file (which obviously cannot be there).
> >
> >
> > this can be easily changed, I think: just disable the check and set the 
> > kinetic energy density to zero
> >
> >>
> >> Should TPSS or SCAN pseudos work better (and where do I get them from)?
> >
> >
> > I don't think the problem is in the pseudos but in the nasty numerical 
> > behavior of meta-GGAs. See for instance here: 
> > https://gitlab.com/QEF/q-e/-/issues/32 
> > . Note that several bugs have been 
> > fixed in the development version.
> >
> > Paolo
> >
> >> Thanks,
> >> Michal Krompiec
> >> Merck KGaA
> >>
> >> ___
> >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso 
> >> )
> >> users mailing list users@lists.quantum-espresso.org 
> >> 
> >> https://lists.quantum-espresso.org/mailman/listinfo/users 
> >> 
> >
> >
> >
> > --
> > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216, fax +39-0432-558222
> >
> > ___
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso 
> > )
> > users mailing list users@lists.quantum-espresso.org 
> > 
> > https://lists.quantum-espresso.org/mailman/listinfo/users 
> > 
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso 
> )
> users mailing list users@lists.quantum-espresso.org 
> 
> https://lists.quantum-espresso.org/mailman/listinfo/users 
> 
> 
> 
> -- 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

— 
Stefano Baroni - Trieste —  http://stefano.baroni.me 
 




___
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Re: [QE-users] TB09, TPSS

[Paolo Giannozzi]

On Wed, May 20, 2020 at 9:34 PM Michal Krompiec 
wrote:

> I changed io_rho_xml.f90 so that if the kinetic energy density file isn't
> found, the array is set to 0:
> [...]
> Now I can start a TB09 calculation from a PBE density, but still my test
> case diverges immediately (...)
> I would be very grateful for any suggestions.
>

unfortunately I haven't any.

Paolo

Best,
> Michal
>
> P.S. This is my input file:
> 
> calculation  = "scf"
> prefix   = "sic"
> /
>
> 
> a   =  4.34800e+00
> ibrav   = 1
>ecutwfc  = 82
>ecutrho  = 328
> nat = 8
> ntyp= 2
> occupations = "fixed"
> input_dft='tb09'
> /
> 
>electron_maxstep = 1000
>conv_thr = 1e-10
>mixing_mode  = 'plain'
>mixing_beta  = 0.4
>   startingpot = 'file'
>   startingwfc = 'file'
>   diagonalization = 'cg'
> /
>
> K_POINTS automatic
> 8 8 8   1 1 1
>
> ATOMIC_SPECIES
> Si 28.08500  Si.upf
> C  12.01060  C.upf
>
>
> ATOMIC_POSITIONS {angstrom}
> Si  0.00   0.00   0.00
> Si  0.00   2.174000   2.174000
> Si  2.174000   0.00   2.174000
> Si  2.174000   2.174000   0.00
> C   1.087000   1.087000   1.087000
> C   1.087000   3.261000   3.261000
> C   3.261000   1.087000   3.261000
> C   3.261000   3.261000   1.087000
>
> On Fri, 8 May 2020 at 09:39, Paolo Giannozzi 
> wrote:
> >
> > On Thu, May 7, 2020 at 10:33 PM Michal Krompiec <
> michal.kromp...@gmail.com> wrote:
> >
> >>
> >>  it was suggested to start from a density calculated with a different
> functional, but when I try to read in PBE density, it complains that it
> cannot read the kinetic energy file (which obviously cannot be there).
> >
> >
> > this can be easily changed, I think: just disable the check and set the
> kinetic energy density to zero
> >
> >>
> >> Should TPSS or SCAN pseudos work better (and where do I get them from)?
> >
> >
> > I don't think the problem is in the pseudos but in the nasty numerical
> behavior of meta-GGAs. See for instance here:
> https://gitlab.com/QEF/q-e/-/issues/32. Note that several bugs have been
> fixed in the development version.
> >
> > Paolo
> >
> >> Thanks,
> >> Michal Krompiec
> >> Merck KGaA
> >>
> >> ___
> >> Quantum ESPRESSO is supported by MaX (
> www.max-centre.eu/quantum-espresso)
> >> users mailing list users@lists.quantum-espresso.org
> >> https://lists.quantum-espresso.org/mailman/listinfo/users
> >
> >
> >
> > --
> > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216, fax +39-0432-558222
> >
> > ___
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
> )
> > users mailing list users@lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>


-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
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users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] TB09, TPSS

[Michal Krompiec]

Dear Paolo,
I changed io_rho_xml.f90 so that if the kinetic energy density file
isn't found, the array is set to 0:

155d144
<   LOGICAL :: ekin_density_exists
172,180c161,164
<  INQUIRE( FILE=TRIM(dirname) // "ekin-density",
EXIST=ekin_density_exists)
<  IF ( ekin_density_exists ) THEN

> On Thu, May 7, 2020 at 10:33 PM Michal Krompiec  
> wrote:
>
>>
>>  it was suggested to start from a density calculated with a different 
>> functional, but when I try to read in PBE density, it complains that it 
>> cannot read the kinetic energy file (which obviously cannot be there).
>
>
> this can be easily changed, I think: just disable the check and set the 
> kinetic energy density to zero
>
>>
>> Should TPSS or SCAN pseudos work better (and where do I get them from)?
>
>
> I don't think the problem is in the pseudos but in the nasty numerical 
> behavior of meta-GGAs. See for instance here: 
> https://gitlab.com/QEF/q-e/-/issues/32. Note that several bugs have been 
> fixed in the development version.
>
> Paolo
>
>> Thanks,
>> Michal Krompiec
>> Merck KGaA
>>
>> ___
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> users mailing list users@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
___
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users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] TB09, TPSS

[Michal Krompiec]

Dear Lorenzo,
Yes, this is exactly what I am doing, and this is the error I'm getting:
Error in routine read_rhog (1):
 error reading file ./s.save/ekin-density

Best,
Michal

On Fri, 8 May 2020 at 10:37, Lorenzo Paulatto  wrote:
>
> I think you can do a restart="from_scratch" with startingpot="file", is
> this waht you are doing and causes the error about the missing kinetic
> energy?
>
> cheers
>
> On 5/7/20 10:33 PM, Michal Krompiec wrote:
> > Hello,
> > I know this was discussed here before, but I still haven’t found a
> > satisfactory solution. Can someone share a nontrivial working example of
> > an SCF calculation of a periodic solid with TB09? If I start “from
> > scratch”, SCF diverges. Previously it was suggested to start from a
> > density calculated with a different functional, but when I try to read
> > in PBE density, it complains that it cannot read the kinetic energy file
> > (which obviously cannot be there). Same problem with TPSS. I was using
> > pseudo-dojo NC pseudos for PBE - could this be the source of the
> > problem? Should TPSS or SCAN pseudos work better (and where do I get
> > them from)?
> > Thanks,
> > Michal Krompiec
> > Merck KGaA
> >
> >
> > ___
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> > users mailing list users@lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
>
> --
> Lorenzo Paulatto - Paris
> ___
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Re: [QE-users] TB09, TPSS

[Michal Krompiec]

Dear Paolo,

On Fri, 8 May 2020 at 09:39, Paolo Giannozzi  wrote:
>>  it was suggested to start from a density calculated with a different 
>> functional, but when I try to read in PBE density, it complains that it 
>> cannot read the kinetic energy file (which obviously cannot be there).
> this can be easily changed, I think: just disable the check and set the 
> kinetic energy density to zero

This change would be very welcome!

>> Should TPSS or SCAN pseudos work better (and where do I get them from)?
> I don't think the problem is in the pseudos but in the nasty numerical 
> behavior of meta-GGAs. See for instance here: 
> https://gitlab.com/QEF/q-e/-/issues/32. Note that several bugs have been 
> fixed in the development version.
Thanks, I will check on the latest development branch.
Best,
Michal
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Re: [QE-users] TB09, TPSS

[Lorenzo Paulatto]

I think you can do a restart="from_scratch" with startingpot="file", is 
this waht you are doing and causes the error about the missing kinetic 
energy?


cheers

On 5/7/20 10:33 PM, Michal Krompiec wrote:

Hello,
I know this was discussed here before, but I still haven’t found a 
satisfactory solution. Can someone share a nontrivial working example of 
an SCF calculation of a periodic solid with TB09? If I start “from 
scratch”, SCF diverges. Previously it was suggested to start from a 
density calculated with a different functional, but when I try to read 
in PBE density, it complains that it cannot read the kinetic energy file 
(which obviously cannot be there). Same problem with TPSS. I was using 
pseudo-dojo NC pseudos for PBE - could this be the source of the 
problem? Should TPSS or SCAN pseudos work better (and where do I get 
them from)?

Thanks,
Michal Krompiec
Merck KGaA


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--
Lorenzo Paulatto - Paris
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Re: [QE-users] TB09, TPSS

[Paolo Giannozzi]

On Thu, May 7, 2020 at 10:33 PM Michal Krompiec 
wrote:


>  it was suggested to start from a density calculated with a different
> functional, but when I try to read in PBE density, it complains that it
> cannot read the kinetic energy file (which obviously cannot be there).
>

this can be easily changed, I think: just disable the check and set the
kinetic energy density to zero


> Should TPSS or SCAN pseudos work better (and where do I get them from)?
>

I don't think the problem is in the pseudos but in the nasty numerical
behavior of meta-GGAs. See for instance here:
https://gitlab.com/QEF/q-e/-/issues/32. Note that several bugs have been
fixed in the development version.

Paolo

Thanks,
> Michal Krompiec
> Merck KGaA
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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