[QE-users] qe-6.4: problem with fs.x
Sylwia Golab
Sylwia.Golab at fis.agh.edu.pl
Sun Mar 17 11:26:29 CET 2019
Dear Mr Giannozzi,
Thank you for you reply and sincerely apologize for the wrong guess I have made.The problem appears with qe-6.4 compiled with intel v. 11 as well as with the one comming from Parallel Studio 2017. It does not appear with qe-6.3 compiled on the same machines. My example input files (problem appears also with other, more realistic inputs) are as follows:
scf.in:
&control
calculation='scf'
restart_mode='from_scratch',
prefix='Nb',
pseudo_dir = '/home/student3/qe/qe-6.0/pseudo/',
outdir='./tmp_dir/'
/
&system
ibrav= 3, celldm(1)=6.250946058252, nat= 1, ntyp= 1,
ecutwfc =50, ecutrho=600,
occupations="smearing", smearing="m-v", degauss=0.02
/
&electrons
conv_thr = 1.0e-11
mixing_beta = 0.7
/
ATOMIC_SPECIES
Nb 92.906 Nb.pbe-spn-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS
Nb 0.00 0.00 0.00
K_POINTS automatic
4 4 4 0 0 0
dos.in
&control
calculation='nscf'
restart_mode='from_scratch',
prefix='Nb',
pseudo_dir = '/home/student3/qe/qe-6.0/pseudo/',
outdir='./tmp_dir/'
/
&system
ibrav= 3, celldm(1)=6.250946058252, nat= 1, ntyp= 1,
ecutwfc =50, ecutrho=600,
occupations="tetrahedra"
/
&electrons
conv_thr = 1.0e-11
mixing_beta = 0.7
/
ATOMIC_SPECIES
Nb 92.906 Nb.pbe-spn-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS
Nb 0.00 0.00 0.00
K_POINTS automatic
4 4 4 0 0 0
fs.in
&fermi
outdir='./tmp_dir/'
prefix='Nb'
/
Firstly I am running mpirun -np 4 pw.x scf.out and I can grep Fermi energy from *xml files:
[student3 qe4]$ grep fermi tmp_dir/*
tmp_dir/Nb.xml: 6.529259765371975e-1>
Then I am running mpirun -np 4 pw.xdos.out and now I cannot see the Fermi energy in *xml:
[student3 qe4]$ grep fermi tmp_dir/* (nothing appears)
But for sure the Fermi energy is computed in nscf cycle, because I can grep it from dos.out file:
[student3 qe4]$ grep Fermi *
dos.out: the Fermi energy is 18.0671 ev
scf.out: the Fermi energy is 17.7670 ev
As I mentioned before, after running mpirun -np 4 fs.xfs.out I see in the fs.out file the line:
1 bands found crossing Ef = 0.000000
When I changed the fermisurface.f90 such that it is reading Fermi energy from dos.out, then the program fs.x works very well (in agreement with the results obtained with qe-6.3).
I would like to thank you for your help in advance.
Best regards,
Sylwia
>>> 03/16/19 12:02 PM >>>
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Today's Topics:
1. Negatively charged isolated molecule (Ernane de Freitas Martins)
2. qe-6.4: problem with fs.x (Sylwia Golab)
3. Re: Negatively charged isolated molecule (Giuseppe Mattioli)
4. Re: Negatively charged isolated molecule
(Ernane de Freitas Martins)
5. Re: Negatively charged isolated molecule (Michal Krompiec)
6. Re: How to calculate water molecule energy at large cell
size? (Paolo Giannozzi)
7. Re: qe-6.4: problem with fs.x (Paolo Giannozzi)
8. Re: Negatively charged isolated molecule (Nattino Francesco)
9. How can read constant velocity from input file when
restart_mode= 'restart' (=?ISO-8859-1?B?THUgSGFpbGluIA==?=)
----------------------------------------------------------------------
Message: 1
Date: Fri, 15 Mar 2019 13:54:49 -0300
From: Ernane de Freitas Martins
To: users at lists.quantum-espresso.org
Subject: [QE-users] Negatively charged isolated molecule
Message-ID:
Content-Type: text/plain; charset="utf-8"
Hello,
I'm experiencing a problem to run a negatively charge molecule in quantum
espresso. The system is CO32-.
I try both vacuum and solvated (environ) calculations. The solvated one
works fine.
The problem is the calculation in vacuum. It never give the first ionic
step because the SCF accuracy never reaches the convence criterion.
I tried many different solutions (increase cutoffs and box size, use assume
isolated, decreasing and changing the mixing scheme and etc) and nothing
works.
The unique calculation that works fine for vacuum is the one with a box
size of 7.9 x 7.9 x 7.9 A. I really don't understand why it only works for
this specific box size.
I ran several other charged systems (+1, +2 and -1 total charge) and all of
them worked fine. The problem appears for -2 total charge in vacuum.
Would some of you kindly help me in this?
Cheers,
Dr. Ernane de Freitas Martins
Postdoctoral researcher
IF - USP
S?o Paulo, SP - Brazil
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Message: 2
Date: Fri, 15 Mar 2019 18:56:38 +0100
From: "Sylwia Golab"
To:
Subject: [QE-users] qe-6.4: problem with fs.x
Message-ID: <5C8BF566020000D400029CFA at orion.fis.agh.edu.pl>
Content-Type: text/plain; charset="us-ascii"
Dear all,
the program fs.x in the qe-6.4 package gives me a messages:
Message from routine pw_readschema_file:
failed retrieving input info from xml file, please check it
and:
1 bands found crossing Ef = 0.000000
so it cannot read Fermi energy.
As far as I understand, the problem is, that in the 6.4 version of qe the line
...
has been removed from tmp_dir/case.xml as well as from tmp_dir/case.save/data-file-schema.xml files.
Also I cannot find any other information about Fermi energy in these *.xml files.
Does anyone know how to workaround this problem?
Regards,Sylwia
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Message: 3
Date: Fri, 15 Mar 2019 19:04:15 +0100
From: Giuseppe Mattioli
To: users at lists.quantum-espresso.org
Subject: Re: [QE-users] Negatively charged isolated molecule
Message-ID:
<20190315190415.Horde.meqRST7PDvkj-9gJDJxiN7w at webmail.sic.rm.cnr.it>
Content-Type: text/plain; charset=utf-8; format=flowed; DelSp=Yes
Dear Ernane
Your question contains part of the answer! Carbonate ion (CO3 2-) is
not stable outside water, and calculations of its properties in gas
phase are likely not so meaningful, but in the case of model
thermodynamics cycles (e.g. Born-Haber). The excess negative charge is
unbound when not stabilized by a strongly polar solvent, and this is
likely responsible for instabilities in the construction of the
Kohn-Sham potential along scf iterations. Moreover, this happens on
top of the strong delocalization error you experience when you use a
standard GGA exchange-correlation functional, when the
self-interaction of strongly localized electrons in the J[n] Coulomb
potential is not cancelled by a same term in the semi local exchange
potential. You may minimize this latter source of error by using a
hybrid GGA-EXX functional such as B3LYP, where the non local
Hartree-Fock part of the exchange functional can recover part of the
delocalization error, but you are not free yet from the instability of
carbonate in gas phase.
HTH
Giuseppe
Ernane de Freitas Martins ha scritto:
> Hello,
>
> I'm experiencing a problem to run a negatively charge molecule in quantum
> espresso. The system is CO32-.
>
> I try both vacuum and solvated (environ) calculations. The solvated one
> works fine.
>
> The problem is the calculation in vacuum. It never give the first ionic
> step because the SCF accuracy never reaches the convence criterion.
>
> I tried many different solutions (increase cutoffs and box size, use assume
> isolated, decreasing and changing the mixing scheme and etc) and nothing
> works.
>
> The unique calculation that works fine for vacuum is the one with a box
> size of 7.9 x 7.9 x 7.9 A. I really don't understand why it only works for
> this specific box size.
>
> I ran several other charged systems (+1, +2 and -1 total charge) and all of
> them worked fine. The problem appears for -2 total charge in vacuum.
>
> Would some of you kindly help me in this?
>
> Cheers,
>
> Dr. Ernane de Freitas Martins
> Postdoctoral researcher
> IF - USP
> S?o Paulo, SP - Brazil
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail:
------------------------------
Message: 4
Date: Fri, 15 Mar 2019 15:21:39 -0300
From: Ernane de Freitas Martins
To: Quantum Espresso users Forum
Subject: Re: [QE-users] Negatively charged isolated molecule
Message-ID:
Content-Type: text/plain; charset="utf-8"
Dear Giuseppe,
I really appreciate your answer. Thank you very much for using your time to
answer my question.
I'll think on your suggestion about trying hybrid functionals. The point is
that I need to estimate the solvation energy for carbonate ion using the
environ module, then I'll need to run a vacuum calculation using the same
functional I'm already using rVV-10).
Thank you again for replying.
Atenciosamente,
Dr. Ernane de Freitas Martins
Postdoctoral researcher
IF - USP
S?o Paulo, SP - Brazil
Em sex, 15 de mar de 2019 15:04, Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> escreveu:
>
> Dear Ernane
> Your question contains part of the answer! Carbonate ion (CO3 2-) is
> not stable outside water, and calculations of its properties in gas
> phase are likely not so meaningful, but in the case of model
> thermodynamics cycles (e.g. Born-Haber). The excess negative charge is
> unbound when not stabilized by a strongly polar solvent, and this is
> likely responsible for instabilities in the construction of the
> Kohn-Sham potential along scf iterations. Moreover, this happens on
> top of the strong delocalization error you experience when you use a
> standard GGA exchange-correlation functional, when the
> self-interaction of strongly localized electrons in the J[n] Coulomb
> potential is not cancelled by a same term in the semi local exchange
> potential. You may minimize this latter source of error by using a
> hybrid GGA-EXX functional such as B3LYP, where the non local
> Hartree-Fock part of the exchange functional can recover part of the
> delocalization error, but you are not free yet from the instability of
> carbonate in gas phase.
> HTH
> Giuseppe
>
> Ernane de Freitas Martins ha scritto:
>
> > Hello,
> >
> > I'm experiencing a problem to run a negatively charge molecule in quantum
> > espresso. The system is CO32-.
> >
> > I try both vacuum and solvated (environ) calculations. The solvated one
> > works fine.
> >
> > The problem is the calculation in vacuum. It never give the first ionic
> > step because the SCF accuracy never reaches the convence criterion.
> >
> > I tried many different solutions (increase cutoffs and box size, use
> assume
> > isolated, decreasing and changing the mixing scheme and etc) and nothing
> > works.
> >
> > The unique calculation that works fine for vacuum is the one with a box
> > size of 7.9 x 7.9 x 7.9 A. I really don't understand why it only works
> for
> > this specific box size.
> >
> > I ran several other charged systems (+1, +2 and -1 total charge) and all
> of
> > them worked fine. The problem appears for -2 total charge in vacuum.
> >
> > Would some of you kindly help me in this?
> >
> > Cheers,
> >
> > Dr. Ernane de Freitas Martins
> > Postdoctoral researcher
> > IF - USP
> > S?o Paulo, SP - Brazil
>
>
>
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> Via Salaria Km 29,300 - C.P. 10
> I-00015 - Monterotondo Scalo (RM)
> Mob (*preferred*) +39 373 7305625
> Tel + 39 06 90672342 - Fax +39 06 90672316
> E-mail:
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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Message: 5
Date: Fri, 15 Mar 2019 18:29:16 +0000
From: Michal Krompiec
To: Quantum Espresso users Forum
Subject: Re: [QE-users] Negatively charged isolated molecule
Message-ID:
Content-Type: text/plain; charset="utf-8"
Dear Ernane,
Have you thought of using a more sophisticated method (like GW) on [CO3]-
to calculate its EA? This would give you the energy of [CO3]2- in vacuum.
Best,
Michal Krompiec
University of Southampton & Merck KGaA
On Fri, 15 Mar 2019 at 18:22, Ernane de Freitas Martins
wrote:
> Dear Giuseppe,
>
> I really appreciate your answer. Thank you very much for using your time
> to answer my question.
>
> I'll think on your suggestion about trying hybrid functionals. The point
> is that I need to estimate the solvation energy for carbonate ion using the
> environ module, then I'll need to run a vacuum calculation using the same
> functional I'm already using rVV-10).
>
> Thank you again for replying.
>
> Atenciosamente,
>
>
> Dr. Ernane de Freitas Martins
> Postdoctoral researcher
> IF - USP
> S?o Paulo, SP - Brazil
>
> Em sex, 15 de mar de 2019 15:04, Giuseppe Mattioli <
> giuseppe.mattioli at ism.cnr.it> escreveu:
>
>>
>> Dear Ernane
>> Your question contains part of the answer! Carbonate ion (CO3 2-) is
>> not stable outside water, and calculations of its properties in gas
>> phase are likely not so meaningful, but in the case of model
>> thermodynamics cycles (e.g. Born-Haber). The excess negative charge is
>> unbound when not stabilized by a strongly polar solvent, and this is
>> likely responsible for instabilities in the construction of the
>> Kohn-Sham potential along scf iterations. Moreover, this happens on
>> top of the strong delocalization error you experience when you use a
>> standard GGA exchange-correlation functional, when the
>> self-interaction of strongly localized electrons in the J[n] Coulomb
>> potential is not cancelled by a same term in the semi local exchange
>> potential. You may minimize this latter source of error by using a
>> hybrid GGA-EXX functional such as B3LYP, where the non local
>> Hartree-Fock part of the exchange functional can recover part of the
>> delocalization error, but you are not free yet from the instability of
>> carbonate in gas phase.
>> HTH
>> Giuseppe
>>
>> Ernane de Freitas Martins ha scritto:
>>
>> > Hello,
>> >
>> > I'm experiencing a problem to run a negatively charge molecule in
>> quantum
>> > espresso. The system is CO32-.
>> >
>> > I try both vacuum and solvated (environ) calculations. The solvated one
>> > works fine.
>> >
>> > The problem is the calculation in vacuum. It never give the first ionic
>> > step because the SCF accuracy never reaches the convence criterion.
>> >
>> > I tried many different solutions (increase cutoffs and box size, use
>> assume
>> > isolated, decreasing and changing the mixing scheme and etc) and nothing
>> > works.
>> >
>> > The unique calculation that works fine for vacuum is the one with a box
>> > size of 7.9 x 7.9 x 7.9 A. I really don't understand why it only works
>> for
>> > this specific box size.
>> >
>> > I ran several other charged systems (+1, +2 and -1 total charge) and
>> all of
>> > them worked fine. The problem appears for -2 total charge in vacuum.
>> >
>> > Would some of you kindly help me in this?
>> >
>> > Cheers,
>> >
>> > Dr. Ernane de Freitas Martins
>> > Postdoctoral researcher
>> > IF - USP
>> > S?o Paulo, SP - Brazil
>>
>>
>>
>> GIUSEPPE MATTIOLI
>> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>> Via Salaria Km 29,300 - C.P. 10
>> I-00015 - Monterotondo Scalo (RM)
>> Mob (*preferred*) +39 373 7305625
>> Tel + 39 06 90672342 - Fax +39 06 90672316
>> E-mail:
>>
>> _______________________________________________
>> users mailing list
>> users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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Message: 6
Date: Fri, 15 Mar 2019 22:37:45 +0100
From: Paolo Giannozzi
To: Quantum Espresso users Forum
Subject: Re: [QE-users] How to calculate water molecule energy at
large cell size?
Message-ID:
Content-Type: text/plain; charset="utf-8"
SCAN is numerically better behaved than other Meta-GGA's, but cells with a
lot of empty space are still problematic. See for instance this:
https://gitlab.com/QEF/q-e/issues/32
Paolo
On Fri, Mar 15, 2019 at 1:55 AM ? ?? wrote:
> Hello,
>
>
>
> My question is how to calculate scf energy of water molecule in large cell
> size of 12 angstrom. The energy cutoff is at 160 ry. The dft method I used
> is scan. Mixing_beta=0.1 and diagonalization = 'cg?. When the cell size is
> beyond 16 bohr the program reported ?too many bands are not converged and
> estimated scf accuracy is too large.
>
>
>
> I?m wondering if there is any other options I can add in my input to make
> scf energy converged for water molecule in large box?
>
>
>
> Thanks,
>
> Jing
>
> University of delaware
>
> _______________________________________________
> users mailing list
> users at 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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Message: 7
Date: Fri, 15 Mar 2019 22:46:22 +0100
From: Paolo Giannozzi
To: Quantum Espresso users Forum
Subject: Re: [QE-users] qe-6.4: problem with fs.x
Message-ID:
Content-Type: text/plain; charset="utf-8"
On Fri, Mar 15, 2019 at 6:57 PM Sylwia Golab
wrote:
>
> the program fs.x in the qe-6.4 package gives me a messages:
>
> * Message from routine pw_readschema_file: failed retrieving input
> info from xml file, please check it*
>
are you using Intel v.12? it should not be a problem, the input is not
currently read from xml
As far as I understand, the problem is, that in the 6.4 version of qe the
> line
> *...*
> has been removed from tmp_dir/case.xml
>
I don't think so
Also I cannot find any other information about Fermi energy in these *.xml
> files.
>
if the Fermi energy is not in the xml files, it hasn't been computed.
>
> Does anyone know how to workaround this problem?
>
unlikely, without knowing exactly what you did
Paolo
> Regards,
> Sylwia
>
>
> _______________________________________________
> users mailing list
> users at 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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Message: 8
Date: Sat, 16 Mar 2019 08:02:05 +0000
From: Nattino Francesco
To: Quantum Espresso users Forum
Subject: Re: [QE-users] Negatively charged isolated molecule
Message-ID: <5459c922-ff5d-4de0-a4cc-32e935d1efd3 at email.android.com>
Content-Type: text/plain; charset="iso-8859-1"
Dear Ernane,
As Giuseppe already pointed out, many anionic species are actually unbound with standard density functionals. The continuum solvation model helps to achieve convergence because the dielectric embedding stabilizes the localized electronic configuration.
A way to circumvent the issue and to obtain the energy of carbonate in vacuum could be the following: you calculate the energy of the system for decreasing values of the dielectric constant and you extrapolate the energy to the vacuum dielectric constant (epsilon=1).
Best regards,
Francesco Nattino,
EPFL
On Mar 15, 2019 7:30 PM, Michal Krompiec wrote:
Dear Ernane,
Have you thought of using a more sophisticated method (like GW) on [CO3]- to calculate its EA? This would give you the energy of [CO3]2- in vacuum.
Best,
Michal Krompiec
University of Southampton & Merck KGaA
On Fri, 15 Mar 2019 at 18:22, Ernane de Freitas Martins > wrote:
Dear Giuseppe,
I really appreciate your answer. Thank you very much for using your time to answer my question.
I'll think on your suggestion about trying hybrid functionals. The point is that I need to estimate the solvation energy for carbonate ion using the environ module, then I'll need to run a vacuum calculation using the same functional I'm already using rVV-10).
Thank you again for replying.
Atenciosamente,
Dr. Ernane de Freitas Martins
Postdoctoral researcher
IF - USP
S?o Paulo, SP - Brazil
Em sex, 15 de mar de 2019 15:04, Giuseppe Mattioli > escreveu:
Dear Ernane
Your question contains part of the answer! Carbonate ion (CO3 2-) is
not stable outside water, and calculations of its properties in gas
phase are likely not so meaningful, but in the case of model
thermodynamics cycles (e.g. Born-Haber). The excess negative charge is
unbound when not stabilized by a strongly polar solvent, and this is
likely responsible for instabilities in the construction of the
Kohn-Sham potential along scf iterations. Moreover, this happens on
top of the strong delocalization error you experience when you use a
standard GGA exchange-correlation functional, when the
self-interaction of strongly localized electrons in the J[n] Coulomb
potential is not cancelled by a same term in the semi local exchange
potential. You may minimize this latter source of error by using a
hybrid GGA-EXX functional such as B3LYP, where the non local
Hartree-Fock part of the exchange functional can recover part of the
delocalization error, but you are not free yet from the instability of
carbonate in gas phase.
HTH
Giuseppe
Ernane de Freitas Martins > ha scritto:
> Hello,
>
> I'm experiencing a problem to run a negatively charge molecule in quantum
> espresso. The system is CO32-.
>
> I try both vacuum and solvated (environ) calculations. The solvated one
> works fine.
>
> The problem is the calculation in vacuum. It never give the first ionic
> step because the SCF accuracy never reaches the convence criterion.
>
> I tried many different solutions (increase cutoffs and box size, use assume
> isolated, decreasing and changing the mixing scheme and etc) and nothing
> works.
>
> The unique calculation that works fine for vacuum is the one with a box
> size of 7.9 x 7.9 x 7.9 A. I really don't understand why it only works for
> this specific box size.
>
> I ran several other charged systems (+1, +2 and -1 total charge) and all of
> them worked fine. The problem appears for -2 total charge in vacuum.
>
> Would some of you kindly help me in this?
>
> Cheers,
>
> Dr. Ernane de Freitas Martins
> Postdoctoral researcher
> IF - USP
> S?o Paulo, SP - Brazil
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: >
_______________________________________________
users mailing list
users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
users mailing list
users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
On Mar 15, 2019 7:30 PM, Michal Krompiec wrote:
Dear Ernane,
Have you thought of using a more sophisticated method (like GW) on [CO3]- to calculate its EA? This would give you the energy of [CO3]2- in vacuum.
Best,
Michal Krompiec
University of Southampton & Merck KGaA
On Fri, 15 Mar 2019 at 18:22, Ernane de Freitas Martins > wrote:
Dear Giuseppe,
I really appreciate your answer. Thank you very much for using your time to answer my question.
I'll think on your suggestion about trying hybrid functionals. The point is that I need to estimate the solvation energy for carbonate ion using the environ module, then I'll need to run a vacuum calculation using the same functional I'm already using rVV-10).
Thank you again for replying.
Atenciosamente,
Dr. Ernane de Freitas Martins
Postdoctoral researcher
IF - USP
S?o Paulo, SP - Brazil
Em sex, 15 de mar de 2019 15:04, Giuseppe Mattioli > escreveu:
Dear Ernane
Your question contains part of the answer! Carbonate ion (CO3 2-) is
not stable outside water, and calculations of its properties in gas
phase are likely not so meaningful, but in the case of model
thermodynamics cycles (e.g. Born-Haber). The excess negative charge is
unbound when not stabilized by a strongly polar solvent, and this is
likely responsible for instabilities in the construction of the
Kohn-Sham potential along scf iterations. Moreover, this happens on
top of the strong delocalization error you experience when you use a
standard GGA exchange-correlation functional, when the
self-interaction of strongly localized electrons in the J[n] Coulomb
potential is not cancelled by a same term in the semi local exchange
potential. You may minimize this latter source of error by using a
hybrid GGA-EXX functional such as B3LYP, where the non local
Hartree-Fock part of the exchange functional can recover part of the
delocalization error, but you are not free yet from the instability of
carbonate in gas phase.
HTH
Giuseppe
Ernane de Freitas Martins > ha scritto:
> Hello,
>
> I'm experiencing a problem to run a negatively charge molecule in quantum
> espresso. The system is CO32-.
>
> I try both vacuum and solvated (environ) calculations. The solvated one
> works fine.
>
> The problem is the calculation in vacuum. It never give the first ionic
> step because the SCF accuracy never reaches the convence criterion.
>
> I tried many different solutions (increase cutoffs and box size, use assume
> isolated, decreasing and changing the mixing scheme and etc) and nothing
> works.
>
> The unique calculation that works fine for vacuum is the one with a box
> size of 7.9 x 7.9 x 7.9 A. I really don't understand why it only works for
> this specific box size.
>
> I ran several other charged systems (+1, +2 and -1 total charge) and all of
> them worked fine. The problem appears for -2 total charge in vacuum.
>
> Would some of you kindly help me in this?
>
> Cheers,
>
> Dr. Ernane de Freitas Martins
> Postdoctoral researcher
> IF - USP
> S?o Paulo, SP - Brazil
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: >
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Message: 9
Date: Sat, 16 Mar 2019 17:29:07 +0800
From: "=?ISO-8859-1?B?THUgSGFpbGluIA==?=" <415005271 at qq.com>
To: "=?ISO-8859-1?B?dXNlcnM=?="
Subject: [QE-users] How can read constant velocity from input file
when restart_mode= 'restart'
Message-ID:
Content-Type: text/plain; charset="iso-8859-1"
Dear Paolo Giannozzi ,
I want to apply a constant velocity along the y direction on the upper atoms through the whole progress using cp.x in Quantum Espresso 6.1. version.
The Card: ATOMIC_VELOCITIES { a.u },in the the manual ,which shows that ion_velocities= 'from_input' : restart the simulation with atomic velocities read from standard input .
BEWARE: works only if restart_mode='from_scratch', tested only with electrons_dynamics='cg'.
The question is that if I read the input file with the card restart_mode='from_scratch',the constant velocity in the input file can be applyed ,while the information about electrons and ions after having been minimized and displaced from their equilibrium positions may be ignored. if I read the input file with the card restart_mode='restart',the constant velocity in the input file cannot be applyed.
If I have ignored something during the progress ?
Any help would be appreciated.
Thank you!
Best regards,
------
LU Hailin, Graduate Student
State Key Laboratory of Mechanical Transmission, Chongqing University
Chongqing 400044, China
Tel: (+86) 18362360286
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