[QE-users] pw2casino mismatch energy error
Wai-Ga Ho
wdh17 at my.fsu.edu
Sat Feb 23 15:31:47 CET 2019
Dear Paolo,
Thanks for the quick, informative response; I will find other pseudopotentials to work with. And hopefully this thread will provide some use for someone else's work as well.
Wai-Ga David Ho
________________________________
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Today's Topics:
1. Fwd: What are the nsum and the Tr[ns(na)] ?
(Victor augusto Hoyos sinchi)
2. Re: Fwd: What are the nsum and the Tr[ns(na)] ?
(Giuseppe Mattioli)
3. Problem with PDOS output file (Juan Manuel Radear)
4. Re: Problem with PDOS output file (Paolo Giannozzi)
5. [QE users] Fake/Fictional Hydrogen Pseudopotential
(dv009200 at fh-muenster.de)
6. Re: [QE users] Fake/Fictional Hydrogen Pseudopotential
(Nicola Marzari)
7. pw2casino mismatch energy error (Wai-Ga Ho)
8. non-convergent scf calculation on organometal perovskite
structure (Julien Barbaud)
9. Re: non-convergent scf calculation on organometal perovskite
structure (Fabrizio Cossu)
10. "Basin Hopping" algorithm for pwscf? (Christoph Wolf)
11. Re: pw2casino mismatch energy error (Paolo Giannozzi)
12. Re: non-convergent scf calculation on organometal perovskite
structure (Pietro Davide Delugas)
13. Re: pw2casino mismatch energy error (Paolo Giannozzi)
----------------------------------------------------------------------
Message: 1
Date: Wed, 20 Feb 2019 08:46:13 -0500
From: Victor augusto Hoyos sinchi <victor23augusto03 at gmail.com>
To: users at lists.quantum-espresso.org
Subject: [QE-users] Fwd: What are the nsum and the Tr[ns(na)] ?
Message-ID:
<CAPuG_F60FVe5c2dG+OhDy9--GuviddzRe0N_twU3fmizpWat0A at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
---------- Mensaje reenviado ---------
De: Victor augusto Hoyos sinchi <victor23augusto03 at gmail.com>
Fecha: mi?., 20 de feb. de 2019 a la (s) 08:42
Asunto: ?Cu?les son el nsum y el Tr [ns (na)]?
Para: <users at lists.quantum-espresso.org>
Estoy haciendo un c?lculo de scf y en la salida tengo un t?rmino Tr [ns
(na)]. ?Qu? es este t?rmino ?. Gracias.
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Message: 2
Date: Wed, 20 Feb 2019 14:51:53 +0100
From: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
To: users at lists.quantum-espresso.org
Subject: Re: [QE-users] Fwd: What are the nsum and the Tr[ns(na)] ?
Message-ID:
<20190220145153.Horde.B9sdh1OUVx7gE5w8SNWZxk6 at webmail.sic.rm.cnr.it>
Content-Type: text/plain; charset=utf-8; format=flowed; DelSp=Yes
Dear User
Are you sure you're writing to the correct address? ;-D
Best
Giuseppe
Quoting Victor augusto Hoyos sinchi <victor23augusto03 at gmail.com>:
> ---------- Mensaje reenviado ---------
> De: Victor augusto Hoyos sinchi <victor23augusto03 at gmail.com>
> Fecha: mi?., 20 de feb. de 2019 a la (s) 08:42
> Asunto: ?Cu?les son el nsum y el Tr [ns (na)]?
> Para: <users at lists.quantum-espresso.org>
>
>
> Estoy haciendo un c?lculo de scf y en la salida tengo un t?rmino Tr [ns
> (na)]. ?Qu? es este t?rmino ?. Gracias.
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: <giuseppe.mattioli at ism.cnr.it>
------------------------------
Message: 3
Date: Wed, 20 Feb 2019 09:34:40 -0600
From: Juan Manuel Radear <radear82 at gmail.com>
To: users at lists.quantum-espresso.org
Subject: [QE-users] Problem with PDOS output file
Message-ID:
<CAKw47gy698AQXGz+T-N-v1JSNaUTEa9Vah1bBNFRuLSerJ9sCQ at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Dear all:
I'm working on a perovskite system to practice doing PDOS and band
structure calculations. In the past, I've been able to calculate PDOS for
2D systems with success. But in this case I have not being able to
calculate correctly the PDOS. After doing a scf calculation and then the
projwfc.x calculation, I obtain the following for the PDOS output file
(only the first lines copied):
# E (eV) dos(E) pdos(E)
******* 0.473E+01 0.447E+01
******* 0.373E+01 0.352E+01
******* 0.290E+01 0.274E+01
******* 0.224E+01 0.212E+01
******* 0.171E+01 0.162E+01
...
As you can see, the problem is that the first column is not shown. I have
experimented with different variations of the input file. This is what I've
tried:
1. I have tried a scf calculation and then the projwfc calculation
2. I've tried scf, nscf and then the projwfc one.
3. I've tried relaxing the structure (originally obtained from the COD
database https://urldefense.proofpoint.com/v2/url?u=http-3A__www.crystallography.net_cod_&d=DwICAg&c=MNHwOqQ8N1u91SoMLfIblwuGXKgp50OPUXjl8uRAbak&r=B7toNJkJN9wC1at1deS0cQ&m=Szr9aWxo68iMhkcBDOeDefYD6tBwed0WLV_dzlRu8J0&s=_8k7szD6VIk5XiWh1LhCD9dB4VfJm1cXMF-geSbLrVI&e= and working with the
relaxed structure.
4. I've tried using the original structure as obtained from the COD
database.
5. I've tried different values of ecut and the k-point grid.
6. I've tried changing the DeltaE parameter because I thought it was a
matter of the number if significant figures allowed in that column.
The Fermi Energy that I obtain in the scf calculation is always around -183
eV
If anyone could give some insight on what could be done to correct this
error, I would appreciate it immensely. Here is the scf file of my most
recent try:
--------------------------------------------------
&CONTROL
calculation='scf',
outdir='./tmp',
prefix='CsGeI3-v7',
pseudo_dir='./',
verbosity='high',
nstep = 2800,
/
&SYSTEM
ibrav=4,
celldm(1)=15.7947296813d0, celldm(3)=1.2693882698d0,
nat=15,
ntyp=3,
ecutwfc=30,
occupations='smearing',
smearing='mv',
degauss=0.005d0,
/
&ELECTRONS
diagonalization='david',
mixing_mode = 'local-TF',
mixing_beta = 0.1,
conv_thr = 1.0d-5,
electron_maxstep= 2000,
/
ATOMIC_SPECIES
Cs 132.905000d0 Cs.pbe-spnl-kjpaw_psl.1.0.0.UPF
Ge 72.640000d0 Ge.pbe-dn-kjpaw_psl.0.2.2.UPF
I 126.904000d0 I.pbe-n-kjpaw_psl.0.2.UPF
ATOMIC_POSITIONS {crystal}
I 0.5027350000d0 0.4972750000d0 0.0042000000d0
I 0.5027250000d0 0.0054600000d0 0.0042000000d0
I 0.9945400000d0 0.4972650000d0 0.0042000000d0
I 0.1694016700d0 0.8306083300d0 0.3375333300d0
I 0.1693916700d0 0.3387933300d0 0.3375333300d0
I 0.6612066700d0 0.8305983300d0 0.3375333300d0
I 0.8360683300d0 0.1639416700d0 0.6708666700d0
I 0.8360583300d0 0.6721266700d0 0.6708666700d0
I 0.3278733300d0 0.1639316700d0 0.6708666700d0
Cs 0.0000000000d0 0.0000000000d0 0.0100010000d0
Cs 0.6666666700d0 0.3333333300d0 0.3433343300d0
Cs 0.3333333300d0 0.6666666700d0 0.6766676700d0
Ge 0.0000000000d0 0.0000000000d0 0.5394317000d0
Ge 0.6666666700d0 0.3333333300d0 0.8727650300d0
Ge 0.3333333300d0 0.6666666700d0 0.2060983700d0
K_POINTS {automatic}
4 4 4 0 0 0
---------------------------------------------------------
And here is the PDOS input file:
--------------------------------------------------------
&PROJWFC
outdir='./tmp',
prefix='CsGeI3-v7',
Emin = -198,
Emax = -168,
degauss = 0.01,
DeltaE=0.01,
filpdos = 'CsGeI3-v7.pdos',
/
-----------------------------------------
As I mentioned before, the Fermi E is around -183, and I chose the Emin and
Emax around that value, as I have seen in different tutorials. I have also
tried Delta E= 0.1 to try and reduce the number of significant figures
shown in the output file but with no success.
Thanks again in advance for your attentions and sorry for the
inconveniences.
Dr. Juan Manuel Ramirez de Arellano
Profesor de C?tedra, Departamento de Ciencias,
Tecnologico de Monterrey, Calle del Puente 222, 14380, Tlalpan,
Mexico
Email: jramirezdearellano at tec.mx
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Message: 4
Date: Wed, 20 Feb 2019 16:45:55 +0100
From: Paolo Giannozzi <p.giannozzi at gmail.com>
To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Problem with PDOS output file
Message-ID:
<CAPMgbCu-opTFt9YS_Z1Fc8L2EOmn1F_BP-vS+3wgrGXdORhs5A at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
On Wed, Feb 20, 2019 at 4:35 PM Juan Manuel Radear <radear82 at gmail.com>
wrote:
# E (eV) dos(E) pdos(E)
> ******* 0.473E+01 0.447E+01
>
[...] As you can see, the problem is that the first column is not shown
> [...] The Fermi Energy that I obtain in the scf calculation is always
> around -183 eV
>
the format used for the energy is f7.3, so energies around -183 eV will
simply not fit into it (7 figures - 3 decimals - 1 dot - minus sign = 2
figures left). Just increase it to f8.4:
$ grep f7.3 PP/src/partialdos.f90
WRITE (4,'(f7.3,2e11.3,14e11.3)') etev*rytoev, &
WRITE (4,'(f7.3,4e11.3)') etev*rytoev, (dostot(ie,is,ik),
is=1,nspin), &
WRITE (4,'(f7.3,2e11.3,14e11.3)') etev*rytoev,
ldos(ie,1,ik), &
WRITE (4,'(f7.3,2e11.3,14e11.3)') etev*rytoev,
ldos(ie,1,ik), &
WRITE (4,'(f7.3,2e11.3,14e11.3)') etev*rytoev, &
WRITE (4,'(f7.3,4e11.3)') etev*rytoev, dostot(ie,ik), &
Paolo
If anyone could give some insight on what could be done to correct this
> error, I would appreciate it immensely. Here is the scf file of my most
> recent try:
> --------------------------------------------------
> &CONTROL
> calculation='scf',
> outdir='./tmp',
> prefix='CsGeI3-v7',
> pseudo_dir='./',
> verbosity='high',
> nstep = 2800,
> /
>
> &SYSTEM
> ibrav=4,
> celldm(1)=15.7947296813d0, celldm(3)=1.2693882698d0,
> nat=15,
> ntyp=3,
> ecutwfc=30,
> occupations='smearing',
> smearing='mv',
> degauss=0.005d0,
> /
>
> &ELECTRONS
> diagonalization='david',
> mixing_mode = 'local-TF',
> mixing_beta = 0.1,
> conv_thr = 1.0d-5,
> electron_maxstep= 2000,
> /
>
> ATOMIC_SPECIES
> Cs 132.905000d0 Cs.pbe-spnl-kjpaw_psl.1.0.0.UPF
> Ge 72.640000d0 Ge.pbe-dn-kjpaw_psl.0.2.2.UPF
> I 126.904000d0 I.pbe-n-kjpaw_psl.0.2.UPF
>
> ATOMIC_POSITIONS {crystal}
> I 0.5027350000d0 0.4972750000d0 0.0042000000d0
> I 0.5027250000d0 0.0054600000d0 0.0042000000d0
> I 0.9945400000d0 0.4972650000d0 0.0042000000d0
> I 0.1694016700d0 0.8306083300d0 0.3375333300d0
> I 0.1693916700d0 0.3387933300d0 0.3375333300d0
> I 0.6612066700d0 0.8305983300d0 0.3375333300d0
> I 0.8360683300d0 0.1639416700d0 0.6708666700d0
> I 0.8360583300d0 0.6721266700d0 0.6708666700d0
> I 0.3278733300d0 0.1639316700d0 0.6708666700d0
> Cs 0.0000000000d0 0.0000000000d0 0.0100010000d0
> Cs 0.6666666700d0 0.3333333300d0 0.3433343300d0
> Cs 0.3333333300d0 0.6666666700d0 0.6766676700d0
> Ge 0.0000000000d0 0.0000000000d0 0.5394317000d0
> Ge 0.6666666700d0 0.3333333300d0 0.8727650300d0
> Ge 0.3333333300d0 0.6666666700d0 0.2060983700d0
>
> K_POINTS {automatic}
> 4 4 4 0 0 0
> ---------------------------------------------------------
> And here is the PDOS input file:
> --------------------------------------------------------
> &PROJWFC
> outdir='./tmp',
> prefix='CsGeI3-v7',
> Emin = -198,
> Emax = -168,
> degauss = 0.01,
> DeltaE=0.01,
> filpdos = 'CsGeI3-v7.pdos',
> /
> -----------------------------------------
> As I mentioned before, the Fermi E is around -183, and I chose the Emin
> and Emax around that value, as I have seen in different tutorials. I have
> also tried Delta E= 0.1 to try and reduce the number of significant figures
> shown in the output file but with no success.
> Thanks again in advance for your attentions and sorry for the
> inconveniences.
>
> Dr. Juan Manuel Ramirez de Arellano
> Profesor de C?tedra, Departamento de Ciencias,
> Tecnologico de Monterrey, Calle del Puente 222, 14380, Tlalpan,
> Mexico
> Email: jramirezdearellano at tec.mx
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://urldefense.proofpoint.com/v2/url?u=https-3A__lists.quantum-2Despresso.org_mailman_listinfo_users&d=DwICAg&c=MNHwOqQ8N1u91SoMLfIblwuGXKgp50OPUXjl8uRAbak&r=B7toNJkJN9wC1at1deS0cQ&m=Szr9aWxo68iMhkcBDOeDefYD6tBwed0WLV_dzlRu8J0&s=fmj1OWGBtl2pVfQfpBDlrj33gaZ2M4inEMxwkZDImso&e=
--
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: 5
Date: Wed, 20 Feb 2019 21:52:34 +0100
From: dv009200 at fh-muenster.de
To: users at lists.quantum-espresso.org
Subject: [QE-users] [QE users] Fake/Fictional Hydrogen Pseudopotential
Message-ID:
<689ee6a742dc80ae7117b0be775a7565.squirrel at webmail.fh-muenster.de>
Content-Type: text/plain;charset=iso-8859-1
Dear all,
I'm trying to calculate II-VI semiconductor quantum dots. For this I want
to passivate the dangling bonds of the surface atoms with fake/fictional
hydrogenatoms that have an zval=0.5, 1.5 and 3.0.
I already found the pseudopotentials for zval= 0.5 to 1.5 on the Quantum
Espresso website
(https://urldefense.proofpoint.com/v2/url?u=https-3A__www.quantum-2Despresso.org_pseudopotentials_original-2Dqe-2Dpp-2Dlibrary_h&d=DwICAg&c=MNHwOqQ8N1u91SoMLfIblwuGXKgp50OPUXjl8uRAbak&r=B7toNJkJN9wC1at1deS0cQ&m=Szr9aWxo68iMhkcBDOeDefYD6tBwed0WLV_dzlRu8J0&s=CI5o-BQZaaSo6nySuDecZLlBo0dGqQ9r0WjxDaX7LqY&e=).
I want to know how I can generate such fake pseudopotentials by myself
(and for other functionals than the pz) with the ld1.x code? Can someone
provide me an example input file (for ld1.x)? I already tried to
reconstruct the pseudopotentials at the website with the ld1.x code but
failed to do so.
Thanks and regards
M.Sc. Dominik Voigt
PhD Student M?nster University of Applied Sciences
Email: dv009200 at fh-muenster.de
------------------------------
Message: 6
Date: Wed, 20 Feb 2019 16:12:30 -0500
From: Nicola Marzari <nicola.marzari at epfl.ch>
To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>,
dv009200 at fh-muenster.de
Subject: Re: [QE-users] [QE users] Fake/Fictional Hydrogen
Pseudopotential
Message-ID: <42e001ad-bedb-3331-0e6a-8057d17ff15e at epfl.ch>
Content-Type: text/plain; charset=utf-8; format=flowed
Dear Dominik,
not sure if someone has a ready to go generator of von barth car
pseudos into UPF - but if there is one (if not, see below), and
depending on how much time you want to devote to this, you could
try a mini-project on the best passivator possible - i.e.
generating a pseudopotential that has the smallest possible
influence on your system.
For this, you could play with valence and core radius of
a spherical Von Barth-Car pseudopotential, and make sure that
substituting a real group II or group VI atom with your passivator
creates the smallest force in the system (this is described, for
a different project, in Appendix D/page 257 of
https://urldefense.proofpoint.com/v2/url?u=http-3A__hdl.handle.net_1721.1_28351&d=DwICAg&c=MNHwOqQ8N1u91SoMLfIblwuGXKgp50OPUXjl8uRAbak&r=B7toNJkJN9wC1at1deS0cQ&m=Szr9aWxo68iMhkcBDOeDefYD6tBwed0WLV_dzlRu8J0&s=IVcD1fvfgZPNFhecZx9Bzrqjh8TGO0_oJHpW_1d3bgM&e=)
Otherwise, the UPF format is described here
https://urldefense.proofpoint.com/v2/url?u=http-3A__www.quantum-2Despresso.org_pseudopotentials_unified-2Dpseudopotential-2Dformat&d=DwICAg&c=MNHwOqQ8N1u91SoMLfIblwuGXKgp50OPUXjl8uRAbak&r=B7toNJkJN9wC1at1deS0cQ&m=Szr9aWxo68iMhkcBDOeDefYD6tBwed0WLV_dzlRu8J0&s=cnjtj8-zDOfLevq9wZD0gXxcqC10Ym8lay0YRClCsp8&e=
and you could use the same radial mesh of
https://urldefense.proofpoint.com/v2/url?u=https-3A__www.quantum-2Despresso.org_upf-5Ffiles_H.pz-2Dvbc-5F150.UPF&d=DwICAg&c=MNHwOqQ8N1u91SoMLfIblwuGXKgp50OPUXjl8uRAbak&r=B7toNJkJN9wC1at1deS0cQ&m=Szr9aWxo68iMhkcBDOeDefYD6tBwed0WLV_dzlRu8J0&s=ZAhBc4TAWIuZBgqJwkkc5bwPILRCcONPVQojFzsbL_M&e=
and just add the values of your local von barth car pseudo.
nicola
On 20/02/2019 15:52, dv009200 at fh-muenster.de wrote:
> Dear all,
>
> I'm trying to calculate II-VI semiconductor quantum dots. For this I want
> to passivate the dangling bonds of the surface atoms with fake/fictional
> hydrogenatoms that have an zval=0.5, 1.5 and 3.0.
>
> I already found the pseudopotentials for zval= 0.5 to 1.5 on the Quantum
> Espresso website
> (https://urldefense.proofpoint.com/v2/url?u=https-3A__www.quantum-2Despresso.org_pseudopotentials_original-2Dqe-2Dpp-2Dlibrary_h&d=DwICAg&c=MNHwOqQ8N1u91SoMLfIblwuGXKgp50OPUXjl8uRAbak&r=B7toNJkJN9wC1at1deS0cQ&m=Szr9aWxo68iMhkcBDOeDefYD6tBwed0WLV_dzlRu8J0&s=CI5o-BQZaaSo6nySuDecZLlBo0dGqQ9r0WjxDaX7LqY&e=).
>
> I want to know how I can generate such fake pseudopotentials by myself
> (and for other functionals than the pz) with the ld1.x code? Can someone
> provide me an example input file (for ld1.x)? I already tried to
> reconstruct the pseudopotentials at the website with the ld1.x code but
> failed to do so.
>
> Thanks and regards
>
> M.Sc. Dominik Voigt
> PhD Student M?nster University of Applied Sciences
> Email: dv009200 at fh-muenster.de
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
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>
--
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
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------------------------------
Message: 7
Date: Thu, 21 Feb 2019 02:02:00 +0000
From: Wai-Ga Ho <wdh17 at my.fsu.edu>
To: "users at lists.quantum-espresso.org"
<users at lists.quantum-espresso.org>
Subject: [QE-users] pw2casino mismatch energy error
Message-ID:
<SN6PR05MB4078D1DFF476EB59EB6F7529877D0 at SN6PR05MB4078.namprd05.prod.outlook.com>
Content-Type: text/plain; charset="iso-8859-1"
Hello QE community,
I am currently attempting to extract the kinetic energy contributions to the total energies of different polymorphs of MgO.
I understand that we need to use the -pw2casino flag if we want our PWSCF output to print a more detailed breakdown of the total energy in terms of its contributions. This means that using the command:
mpirun -np 4 pw.x <project.in> project.out
will produce a project.out file which contains some text like this:
! total energy = -183.20894402 Ry
Harris-Foulkes estimate = -183.20894409 Ry
estimated scf accuracy < 0.00000009 Ry
total all-electron energy = -551.326109 Ry
The total energy is the sum of the following terms:
one-electron contribution = -85.45759185 Ry
hartree contribution = 47.93001020 Ry
xc contribution = -25.22704816 Ry
ewald contribution = -95.91150866 Ry
one-center paw contrib. = -24.54280555 Ry
while adding the -pw2casino flag and running:
mpirun -np 4 pw.x -pw2casino <project.in> project.out
will print the original lines above, as well as additional lines like:
Energies determined by pw2casino tool
-------------------------------------
Kinetic energy 21.442363717309750 au = 42.884727434619499 Ry
Local energy -84.609446621660297 au = -169.21889324332059 Ry
Non-Local energy 20.438286977076853 au = 40.876573954153706 Ry
Ewald energy -47.955754330605572 au = -95.911508661211144 Ry
xc contribution -12.613524077939315 au = -25.227048155878631 Ry
hartree energy 23.965005100370561 au = 47.930010200741123 Ry
Total energy -79.333069235448022 au = -158.66613847089604 Ry
>From the above output lines, we can see that the total energies (-183.20894402 Ry and -158.66613847089604 Ry) are pretty terribly mismatched. I find that this mismatch occurs when using either PWSCF v5.0.2 and PWSCF v6.0. When I was using PWSCF v6.0, quantum-espresso actually prints an "Energy mismatch error" (I'd paste the error below but my laptop, which runs v6.0, is currently in the shop), so at least it recognizes that something is wrong.
I've tried looking through some other threads and attempted to apply fixes that worked for other people, such as adding the following line:
assume_isolated = 'mp'
to my &CONTROL in my input file (source: https://urldefense.proofpoint.com/v2/url?u=http-3A__lists.quantum-2Despresso.org_pipermail_users_2015-2DApril_032059.html&d=DwICAg&c=MNHwOqQ8N1u91SoMLfIblwuGXKgp50OPUXjl8uRAbak&r=B7toNJkJN9wC1at1deS0cQ&m=Szr9aWxo68iMhkcBDOeDefYD6tBwed0WLV_dzlRu8J0&s=cHund3hSI10TIwAXR5wAmUGD9isDhgrOKHkN-QvOjXc&e=), but nothing so far has worked.
Does anyone have any idea what the issue is and how to resolve it? Because with the demonstrated mismatch in total energies, I do not have faith in the kinetic energy value that is output. If this helps, I am using the following pseudopotentials:
file Mg.pbe-spnl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2P renormalized
file O.pbe-nl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized
and below is my input file for MgO in a CsCl-type crystalline arrangement (which generated the energy values I gave above, using PWSCF v5.0.2):
&CONTROL
calculation = "scf"
max_seconds = 8.64000e+04
outdir = "./"
prefix = "MgO_CsCl"
pseudo_dir = "/home/davidho/.burai/.pseudopot"
title = "Working MgO CsCl Structure(SCF)"
wf_collect = .TRUE.
/
&SYSTEM
a = 2.65994e+00
degauss = 1.00000e-02
ecutrho = 2.00000e+03
ecutwfc = 2.00000e+02
ibrav = 1
nat = 2
ntyp = 2
occupations = "fixed"
smearing = "gaussian"
assume_isolated = 'mp'
/
&ELECTRONS
conv_thr = 1.00000e-06
electron_maxstep = 200
mixing_beta = 7.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
K_POINTS {automatic}
10 10 10 0 0 0
ATOMIC_SPECIES
Mg 24.30500 Mg.pbe-spnl-kjpaw_psl.1.0.0.UPF
O 15.99940 O.pbe-nl-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {angstrom}
Mg 0.000000 0.000000 0.000000
O 1.329970 1.329970 1.329970
Any help and further insight into both the problem with and/or the method of energy decomposition would be greatly appreciated.
Thank you,
Wai-Ga David Ho, Department of Physics at Florida State University
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------------------------------
Message: 8
Date: Thu, 21 Feb 2019 11:17:55 +0800
From: Julien Barbaud <julien_barbaud at sjtu.edu.cn>
To: users at lists.quantum-espresso.org
Subject: [QE-users] non-convergent scf calculation on organometal
perovskite structure
Message-ID: <a55d199b-54b2-09be-4cc5-9826e0151a09 at sjtu.edu.cn>
Content-Type: text/plain; charset="utf-8"; Format="flowed"
Dear users,
I am new to QE, and trying to run a simple scf calculation on a
CH3NH3PbI3 crystal (semi-conducting material). I am using ultrasoft
pseudopotentials based on the exchange-correlation functionnal PBEsol.
I set up a first input, with values of parameters inspired from
literature on the subject. However, I could not reach convergence after
100 iterations. The estimated error was actually "exploding" to very
high values, indicating a serious problem. I tried several changes but
was unsuccessful:
* ?varying plane-wave cutoff energy does not solve the problem (cf
attached ecut.png, giving the estimated error as a function of the
number of iterations. It is shown here only on the first 15
iterations as the results pretty much only stall from there)
* ?varying cutoff energy for charge (cf ecutrho.png)
* taking larger k-point sampling (not shown)
* ?I also read that for metallic or "close to metallic conductors",
there might be problems with the first unoccupied states that can be
solved by adding a few empty bands. My system being a
semi-conductor, I tried adding additional bands using a m-p smearing
but no improvement was found (not shown)
The only change that I found effective was to reduce the mixing_beta factor.
It effectively prevents the error from diverging to very large values,
but I still do not reach convergence, even after longer iterations. I
tried much smaller values of mixing beta which improves the final value
of the error, but I still cannot reach convergence on 100 iterations. As
shown in the mixbeta2_zoom.png, the error reduces to smaller values
around ~1e-5~1e-6, but it keeps stalling after a while. I do not observe
a well-converging behaviour for any value.
I attached the "default version" of my script on which the various
modifications described above have been independently performed. I
obtained the geometry from a CIF file in literature and checked it with
visualization software; it seems perfectly ok as far as I can tell.
Any insight on what I did wrong would be really helpful. I suspect a
shameful beginner mistake, but can not find it out.
Thanks in advance,
Julien barbaud
P.S: this is my first time posting on this user list. Please let me know
if my question is not suitable for it, or can be improved either in its
content or presentation. I will gladly take any recommandation into
account in order not to negatively impact the quality of this user list !
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&CONTROL
pseudo_dir = "/home/julien_barbaud/QUANTUM_ESPRESSO/Program/qe-6.3/pseudo"
calculation = 'scf'
outdir= "./out"
tstress=.TRUE.
tprnfor=.TRUE.
/
&SYSTEM
nat= 12
ntyp= 5
ibrav= 0
ecutwfc= 30, ecutrho = 300
/
&ELECTRONS
mixing_beta = 0.7
conv_thr = 1.0d-8
/
&IONS
/
&CELL
/
ATOMIC_SPECIES
C 12.011 C.pbesol-n-rrkjus_ps1.1.0.0.UPF
N 14.007 N.pbesol-n-rrkjus_ps1.1.0.0.UPF
H 1.008 H.pbesol-rrkjus_ps1.0.1.UPF
Pb 207.2 Pb.pbesol-dn-rrkjus_ps1.1.0.0.UPF
I 126.90 I.pbesol-n-rrkjus_ps1.1.0.0.UPF
CELL_PARAMETERS angstrom
6.28880000 0.00000000 0.00000000
0.00154263 6.22876981 0.00000000
0.13973295 -0.00036613 6.37255819
ATOMIC_POSITIONS angstrom
C 5.68762816 6.22746232 2.91755469
N 0.76248596 -0.00015695 3.49068983
H 5.76522586 6.22643528 1.82113056
H 5.15723272 0.90114080 3.25657478
H 5.15968675 5.32511200 3.25829538
H 1.30458379 0.84536565 3.19592078
H 1.30663813 5.38278144 3.19763499
H 0.76813187 0.00090438 4.53227809
Pb 2.93516392 3.11390239 6.22995946
I 2.64234654 3.11409882 3.02788916
I 2.51578467 6.22849954 0.15080022
I 5.99299067 3.11401602 5.87855111
K_POINTS automatic
4 4 4 0 0 0
------------------------------
Message: 9
Date: Thu, 21 Feb 2019 13:53:30 +0900
From: Fabrizio Cossu <fabrizio.cossu at apctp.org>
To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] non-convergent scf calculation on organometal
perovskite structure
Message-ID:
<CAHsDu66JCO1qtJzC+J_WStEgkUMVD2QxQZ6ectXdj3PJU2brEg at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Dear Julien,
what smearing did you have in mind? Have you tried raising the broadening?
Cheers,
Fabrizio
On Thu, 21 Feb 2019 at 12:19, Julien Barbaud <julien_barbaud at sjtu.edu.cn>
wrote:
> Dear users,
>
>
> I am new to QE, and trying to run a simple scf calculation on a CH3NH3PbI3
> crystal (semi-conducting material). I am using ultrasoft pseudopotentials
> based on the exchange-correlation functionnal PBEsol.
>
> I set up a first input, with values of parameters inspired from literature
> on the subject. However, I could not reach convergence after 100
> iterations. The estimated error was actually "exploding" to very high
> values, indicating a serious problem. I tried several changes but was
> unsuccessful:
>
> - varying plane-wave cutoff energy does not solve the problem (cf
> attached ecut.png, giving the estimated error as a function of the number
> of iterations. It is shown here only on the first 15 iterations as the
> results pretty much only stall from there)
> - varying cutoff energy for charge (cf ecutrho.png)
> - taking larger k-point sampling (not shown)
> - I also read that for metallic or "close to metallic conductors",
> there might be problems with the first unoccupied states that can be solved
> by adding a few empty bands. My system being a semi-conductor, I tried
> adding additional bands using a m-p smearing but no improvement was found
> (not shown)
>
>
> The only change that I found effective was to reduce the mixing_beta
> factor.
>
>
> It effectively prevents the error from diverging to very large values, but
> I still do not reach convergence, even after longer iterations. I tried
> much smaller values of mixing beta which improves the final value of the
> error, but I still cannot reach convergence on 100 iterations. As shown in
> the mixbeta2_zoom.png, the error reduces to smaller values around
> ~1e-5~1e-6, but it keeps stalling after a while. I do not observe a
> well-converging behaviour for any value.
>
>
> I attached the "default version" of my script on which the various
> modifications described above have been independently performed. I obtained
> the geometry from a CIF file in literature and checked it with
> visualization software; it seems perfectly ok as far as I can tell.
>
>
> Any insight on what I did wrong would be really helpful. I suspect a
> shameful beginner mistake, but can not find it out.
>
>
> Thanks in advance,
>
> Julien barbaud
>
>
> P.S: this is my first time posting on this user list. Please let me know
> if my question is not suitable for it, or can be improved either in its
> content or presentation. I will gladly take any recommandation into account
> in order not to negatively impact the quality of this user list !
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://urldefense.proofpoint.com/v2/url?u=https-3A__lists.quantum-2Despresso.org_mailman_listinfo_users&d=DwICAg&c=MNHwOqQ8N1u91SoMLfIblwuGXKgp50OPUXjl8uRAbak&r=B7toNJkJN9wC1at1deS0cQ&m=Szr9aWxo68iMhkcBDOeDefYD6tBwed0WLV_dzlRu8J0&s=fmj1OWGBtl2pVfQfpBDlrj33gaZ2M4inEMxwkZDImso&e=
--
*Fabrizio Cossupostdoctoral fellow at APCTP (Asia Pacific Center for
Theoretical Physics)*,
Hogil Kim Memorial Building #501
POSTECH, 67 Cheongam-Ro, Nam-Gu,
Pohang-si, Gyeongsangbuk-do,
790-784 (37673), Republic of Korea
|
.----. .----. .----. |---- .----. ===========================
,----| | | | | | | https://urldefense.proofpoint.com/v2/url?u=http-3A__www.apctp.org_-3FJrgId-3D16&d=DwICAg&c=MNHwOqQ8N1u91SoMLfIblwuGXKgp50OPUXjl8uRAbak&r=B7toNJkJN9wC1at1deS0cQ&m=Szr9aWxo68iMhkcBDOeDefYD6tBwed0WLV_dzlRu8J0&s=oQYZ0NpO69sFyd2SEuM3QF1JG-SvuB0ZVEDZuhORMag&e=
`----^ |----' `----' `----' |----' ===========================
| |
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------------------------------
Message: 10
Date: Thu, 21 Feb 2019 14:28:40 +0900
From: Christoph Wolf <wolf.christoph at qns.science>
To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
Subject: [QE-users] "Basin Hopping" algorithm for pwscf?
Message-ID:
<CAMC_G_5ym_zvVCu0J13yZuuPFo3zEbCyWU02wvMHc6_xP-UjsQ at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Dear all,
I saw "basin hopping" referenced in several presentations about pwscf but I
cannot find the corresponding implementation - can anyone point me in
the right direction?
Thanks in advance!
Chris
--
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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------------------------------
Message: 11
Date: Thu, 21 Feb 2019 09:07:54 +0100
From: Paolo Giannozzi <p.giannozzi at gmail.com>
To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] pw2casino mismatch energy error
Message-ID:
<CAPMgbCtiFjUb1ZcwTXokVoU7RjuOrMPKJ0+73o-gG9zF=gn+eg at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Dear Wai-Ga David,
the "pw2casino" option has a single specific application: to produce files
for the CASINO Quantum Monte-Carlo code. It can be used for other purposes
as well, but then ... you are on your own. If I remember correctly, it is
not supposed to work for Ultrasoft pseudopotentials and PAW (CASINO works
only for norm-conserving PPs). There is no check on that because users of
CASINO should know.
Paolo
On Thu, Feb 21, 2019 at 3:02 AM Wai-Ga Ho <wdh17 at my.fsu.edu> wrote:
> Hello QE community,
>
>
> I am currently attempting to extract the kinetic energy contributions to
> the total energies of different polymorphs of MgO.
>
>
> I understand that we need to use the -pw2casino flag if we want our PWSCF
> output to print a more detailed breakdown of the total energy in terms of
> its contributions. This means that using the command:
>
> mpirun -np 4 pw.x <project.in> project.out
>
>
> will produce a project.out file which contains some text like this:
>
>
> ! total energy = -183.20894402 Ry
> Harris-Foulkes estimate = -183.20894409 Ry
> estimated scf accuracy < 0.00000009 Ry
>
> total all-electron energy = -551.326109 Ry
>
> The total energy is the sum of the following terms:
>
> one-electron contribution = -85.45759185 Ry
> hartree contribution = 47.93001020 Ry
> xc contribution = -25.22704816 Ry
> ewald contribution = -95.91150866 Ry
> one-center paw contrib. = -24.54280555 Ry
>
>
> while adding the -pw2casino flag and running:
>
> mpirun -np 4 pw.x -pw2casino <project.in> project.out
>
>
> will print the original lines above, as well as additional lines like:
>
> Energies determined by pw2casino tool
> -------------------------------------
> Kinetic energy 21.442363717309750 au =
> 42.884727434619499 Ry
> Local energy -84.609446621660297 au =
> -169.21889324332059 Ry
> Non-Local energy 20.438286977076853 au =
> 40.876573954153706 Ry
> Ewald energy -47.955754330605572 au =
> -95.911508661211144 Ry
> xc contribution -12.613524077939315 au =
> -25.227048155878631 Ry
> hartree energy 23.965005100370561 au =
> 47.930010200741123 Ry
> Total energy -79.333069235448022 au =
> -158.66613847089604 Ry
>
>
> From the above output lines, we can see that the total energies (-183.20894402
> Ry and -158.66613847089604 Ry) are pretty terribly mismatched. I find
> that this mismatch occurs when using either PWSCF v5.0.2 and PWSCF v6.0.
> When I was using PWSCF v6.0, quantum-espresso actually prints an "Energy
> mismatch error" (I'd paste the error below but my laptop, which runs v6.0,
> is currently in the shop), so at least it recognizes that something is
> wrong.
>
> I've tried looking through some other threads and attempted to apply fixes
> that worked for other people, such as adding the following line:
>
> assume_isolated = 'mp'
>
> to my &CONTROL in my input file (source:
> https://urldefense.proofpoint.com/v2/url?u=http-3A__lists.quantum-2Despresso.org_pipermail_users_2015-2DApril_032059.html&d=DwICAg&c=MNHwOqQ8N1u91SoMLfIblwuGXKgp50OPUXjl8uRAbak&r=B7toNJkJN9wC1at1deS0cQ&m=Szr9aWxo68iMhkcBDOeDefYD6tBwed0WLV_dzlRu8J0&s=cHund3hSI10TIwAXR5wAmUGD9isDhgrOKHkN-QvOjXc&e=),
> but nothing so far has worked.
>
> Does anyone have any idea what the issue is and how to resolve it?
> Because with the demonstrated mismatch in total energies, I do not have
> faith in the kinetic energy value that is output. If this helps, I am using
> the following pseudopotentials:
>
> file Mg.pbe-spnl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2P renormalized
>
> file O.pbe-nl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized
>
>
> and below is my input file for MgO in a CsCl-type crystalline arrangement
> (which generated the energy values I gave above, using PWSCF v5.0.2):
>
> &CONTROL
> calculation = "scf"
> max_seconds = 8.64000e+04
> outdir = "./"
> prefix = "MgO_CsCl"
> pseudo_dir = "/home/davidho/.burai/.pseudopot"
> title = "Working MgO CsCl Structure(SCF)"
> wf_collect = .TRUE.
> /
>
> &SYSTEM
> a = 2.65994e+00
> degauss = 1.00000e-02
> ecutrho = 2.00000e+03
> ecutwfc = 2.00000e+02
> ibrav = 1
> nat = 2
> ntyp = 2
> occupations = "fixed"
> smearing = "gaussian"
> assume_isolated = 'mp'
> /
>
> &ELECTRONS
> conv_thr = 1.00000e-06
> electron_maxstep = 200
> mixing_beta = 7.00000e-01
> startingpot = "atomic"
> startingwfc = "atomic+random"
> /
>
> K_POINTS {automatic}
> 10 10 10 0 0 0
>
> ATOMIC_SPECIES
> Mg 24.30500 Mg.pbe-spnl-kjpaw_psl.1.0.0.UPF
> O 15.99940 O.pbe-nl-kjpaw_psl.1.0.0.UPF
>
> ATOMIC_POSITIONS {angstrom}
> Mg 0.000000 0.000000 0.000000
> O 1.329970 1.329970 1.329970
>
>
>
> Any help and further insight into both the problem with and/or the method
> of energy decomposition would be greatly appreciated.
>
> Thank you,
> Wai-Ga David Ho, Department of Physics at Florida State University
>
>
>
>
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://urldefense.proofpoint.com/v2/url?u=https-3A__lists.quantum-2Despresso.org_mailman_listinfo_users&d=DwICAg&c=MNHwOqQ8N1u91SoMLfIblwuGXKgp50OPUXjl8uRAbak&r=B7toNJkJN9wC1at1deS0cQ&m=Szr9aWxo68iMhkcBDOeDefYD6tBwed0WLV_dzlRu8J0&s=fmj1OWGBtl2pVfQfpBDlrj33gaZ2M4inEMxwkZDImso&e=
--
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: 12
Date: Thu, 21 Feb 2019 09:35:58 +0100
From: Pietro Davide Delugas <pdelugas at sissa.it>
To: users at lists.quantum-espresso.org
Subject: Re: [QE-users] non-convergent scf calculation on organometal
perovskite structure
Message-ID: <fb09ead9-e310-4142-0c01-7c8af7a8ab46 at sissa.it>
Content-Type: text/plain; charset="utf-8"; Format="flowed"
Hi
Have you tried to increase the k_point mesh ?? 4 4 4 seems a little bit
lax as mesh for MAPbI3.
If I remember well I am afraid that to get convergence you will need
something like 10X10X10.
As for the structure neighboring methylammoniums? like to orient
differently one from the other, you should probably use a larger cell.??
Also consider to add some correction for van der Waals interactions see
here ( https://urldefense.proofpoint.com/v2/url?u=https-3A__www.quantum-2Despresso.org_Doc_INPUT-5FPW.html-23idm45922794348896&d=DwICAg&c=MNHwOqQ8N1u91SoMLfIblwuGXKgp50OPUXjl8uRAbak&r=B7toNJkJN9wC1at1deS0cQ&m=Szr9aWxo68iMhkcBDOeDefYD6tBwed0WLV_dzlRu8J0&s=cqtH8edx5niAN3Ied1OTnBUieUdWyMQAYEhXLAvFhsY&e=)
hope it helps
Pietro
On 02/21/2019 04:17 AM, Julien Barbaud wrote:
> Dear users,
>
>
> I am new to QE, and trying to run a simple scf calculation on a
> CH3NH3PbI3 crystal (semi-conducting material). I am using ultrasoft
> pseudopotentials based on the exchange-correlation functionnal PBEsol.
>
> I set up a first input, with values of parameters inspired from
> literature on the subject. However, I could not reach convergence
> after 100 iterations. The estimated error was actually "exploding" to
> very high values, indicating a serious problem. I tried several
> changes but was unsuccessful:
>
> * ?varying plane-wave cutoff energy does not solve the problem (cf
> attached ecut.png, giving the estimated error as a function of the
> number of iterations. It is shown here only on the first 15
> iterations as the results pretty much only stall from there)
> * ?varying cutoff energy for charge (cf ecutrho.png)
> * taking larger k-point sampling (not shown)
> * ?I also read that for metallic or "close to metallic conductors",
> there might be problems with the first unoccupied states that can
> be solved by adding a few empty bands. My system being a
> semi-conductor, I tried adding additional bands using a m-p
> smearing but no improvement was found (not shown)
>
>
> The only change that I found effective was to reduce the mixing_beta
> factor.
>
>
> It effectively prevents the error from diverging to very large values,
> but I still do not reach convergence, even after longer iterations. I
> tried much smaller values of mixing beta which improves the final
> value of the error, but I still cannot reach convergence on 100
> iterations. As shown in the mixbeta2_zoom.png, the error reduces to
> smaller values around ~1e-5~1e-6, but it keeps stalling after a while.
> I do not observe a well-converging behaviour for any value.
>
>
> I attached the "default version" of my script on which the various
> modifications described above have been independently performed. I
> obtained the geometry from a CIF file in literature and checked it
> with visualization software; it seems perfectly ok as far as I can tell.
>
>
> Any insight on what I did wrong would be really helpful. I suspect a
> shameful beginner mistake, but can not find it out.
>
>
> Thanks in advance,
>
> Julien barbaud
>
>
> P.S: this is my first time posting on this user list. Please let me
> know if my question is not suitable for it, or can be improved either
> in its content or presentation. I will gladly take any recommandation
> into account in order not to negatively impact the quality of this
> user list !
>
>
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
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------------------------------
Message: 13
Date: Thu, 21 Feb 2019 09:37:20 +0100
From: Paolo Giannozzi <p.giannozzi at gmail.com>
To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] pw2casino mismatch energy error
Message-ID:
<CAPMgbCtOF+8sVaGUaDXkP-dWxfJSoQPpdHD+LgvDiugF6scdow at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
On Thu, Feb 21, 2019 at 9:07 AM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:
If I remember correctly, it is not supposed to work for Ultrasoft
> pseudopotentials and PAW
>
I didn't remember correctly: it produces correct energies for USPP, but not
for PAW
Paoo
> Paolo
> On Thu, Feb 21, 2019 at 3:02 AM Wai-Ga Ho <wdh17 at my.fsu.edu> wrote:
>
>> Hello QE community,
>>
>>
>> I am currently attempting to extract the kinetic energy contributions to
>> the total energies of different polymorphs of MgO.
>>
>>
>> I understand that we need to use the -pw2casino flag if we want our PWSCF
>> output to print a more detailed breakdown of the total energy in terms of
>> its contributions. This means that using the command:
>>
>> mpirun -np 4 pw.x <project.in> project.out
>>
>>
>> will produce a project.out file which contains some text like this:
>>
>>
>> ! total energy = -183.20894402 Ry
>> Harris-Foulkes estimate = -183.20894409 Ry
>> estimated scf accuracy < 0.00000009 Ry
>>
>> total all-electron energy = -551.326109 Ry
>>
>> The total energy is the sum of the following terms:
>>
>> one-electron contribution = -85.45759185 Ry
>> hartree contribution = 47.93001020 Ry
>> xc contribution = -25.22704816 Ry
>> ewald contribution = -95.91150866 Ry
>> one-center paw contrib. = -24.54280555 Ry
>>
>>
>> while adding the -pw2casino flag and running:
>>
>> mpirun -np 4 pw.x -pw2casino <project.in> project.out
>>
>>
>> will print the original lines above, as well as additional lines like:
>>
>> Energies determined by pw2casino tool
>> -------------------------------------
>> Kinetic energy 21.442363717309750 au =
>> 42.884727434619499 Ry
>> Local energy -84.609446621660297 au =
>> -169.21889324332059 Ry
>> Non-Local energy 20.438286977076853 au =
>> 40.876573954153706 Ry
>> Ewald energy -47.955754330605572 au =
>> -95.911508661211144 Ry
>> xc contribution -12.613524077939315 au =
>> -25.227048155878631 Ry
>> hartree energy 23.965005100370561 au =
>> 47.930010200741123 Ry
>> Total energy -79.333069235448022 au =
>> -158.66613847089604 Ry
>>
>>
>> From the above output lines, we can see that the total energies (-183.20894402
>> Ry and -158.66613847089604 Ry) are pretty terribly mismatched. I find
>> that this mismatch occurs when using either PWSCF v5.0.2 and PWSCF v6.0.
>> When I was using PWSCF v6.0, quantum-espresso actually prints an "Energy
>> mismatch error" (I'd paste the error below but my laptop, which runs v6.0,
>> is currently in the shop), so at least it recognizes that something is
>> wrong.
>>
>> I've tried looking through some other threads and attempted to apply
>> fixes that worked for other people, such as adding the following line:
>>
>> assume_isolated = 'mp'
>>
>> to my &CONTROL in my input file (source:
>> https://urldefense.proofpoint.com/v2/url?u=http-3A__lists.quantum-2Despresso.org_pipermail_users_2015-2DApril_032059.html&d=DwICAg&c=MNHwOqQ8N1u91SoMLfIblwuGXKgp50OPUXjl8uRAbak&r=B7toNJkJN9wC1at1deS0cQ&m=Szr9aWxo68iMhkcBDOeDefYD6tBwed0WLV_dzlRu8J0&s=cHund3hSI10TIwAXR5wAmUGD9isDhgrOKHkN-QvOjXc&e=),
>> but nothing so far has worked.
>>
>> Does anyone have any idea what the issue is and how to resolve it?
>> Because with the demonstrated mismatch in total energies, I do not have
>> faith in the kinetic energy value that is output. If this helps, I am using
>> the following pseudopotentials:
>>
>> file Mg.pbe-spnl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2P renormalized
>>
>> file O.pbe-nl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized
>>
>>
>> and below is my input file for MgO in a CsCl-type crystalline arrangement
>> (which generated the energy values I gave above, using PWSCF v5.0.2):
>>
>> &CONTROL
>> calculation = "scf"
>> max_seconds = 8.64000e+04
>> outdir = "./"
>> prefix = "MgO_CsCl"
>> pseudo_dir = "/home/davidho/.burai/.pseudopot"
>> title = "Working MgO CsCl Structure(SCF)"
>> wf_collect = .TRUE.
>> /
>>
>> &SYSTEM
>> a = 2.65994e+00
>> degauss = 1.00000e-02
>> ecutrho = 2.00000e+03
>> ecutwfc = 2.00000e+02
>> ibrav = 1
>> nat = 2
>> ntyp = 2
>> occupations = "fixed"
>> smearing = "gaussian"
>> assume_isolated = 'mp'
>> /
>>
>> &ELECTRONS
>> conv_thr = 1.00000e-06
>> electron_maxstep = 200
>> mixing_beta = 7.00000e-01
>> startingpot = "atomic"
>> startingwfc = "atomic+random"
>> /
>>
>> K_POINTS {automatic}
>> 10 10 10 0 0 0
>>
>> ATOMIC_SPECIES
>> Mg 24.30500 Mg.pbe-spnl-kjpaw_psl.1.0.0.UPF
>> O 15.99940 O.pbe-nl-kjpaw_psl.1.0.0.UPF
>>
>> ATOMIC_POSITIONS {angstrom}
>> Mg 0.000000 0.000000 0.000000
>> O 1.329970 1.329970 1.329970
>>
>>
>>
>> Any help and further insight into both the problem with and/or the method
>> of energy decomposition would be greatly appreciated.
>>
>> Thank you,
>> Wai-Ga David Ho, Department of Physics at Florida State University
>>
>>
>>
>>
>>
>> _______________________________________________
>> users mailing list
>> users at lists.quantum-espresso.org
>> https://urldefense.proofpoint.com/v2/url?u=https-3A__lists.quantum-2Despresso.org_mailman_listinfo_users&d=DwICAg&c=MNHwOqQ8N1u91SoMLfIblwuGXKgp50OPUXjl8uRAbak&r=B7toNJkJN9wC1at1deS0cQ&m=Szr9aWxo68iMhkcBDOeDefYD6tBwed0WLV_dzlRu8J0&s=fmj1OWGBtl2pVfQfpBDlrj33gaZ2M4inEMxwkZDImso&e=
>
>
>
> --
> 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
>
>
--
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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