[Pw_forum] Pw_forum Digest, Vol 103, Issue 4
chaitanya varma
chvar81 at yahoo.co.in
Thu Feb 4 12:12:11 CET 2016
Thank you sirI will try.
regards Chaitanya Varma M
On Thursday, 4 February 2016 4:32 PM, "pw_forum-request at pwscf.org" <pw_forum-request at pwscf.org> wrote:
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Today's Topics:
1. ACBN0 pseudopotentil - regarding (chaitanya varma)
2. Germanium bulk band structure (Michael Schofield)
3. Re: ACBN0 pseudopotentil - regarding (Matteo Cococcioni)
4. possible i/o bug in turbo_lanczos.x and turbo_davidson.x
5.3.0 (Giuseppe Mattioli)
5. Re: Germanium bulk band structure (Giuseppe Mattioli)
----------------------------------------------------------------------
Message: 1
Date: Thu, 4 Feb 2016 05:43:58 +0000 (UTC)
From: chaitanya varma <chvar81 at yahoo.co.in>
Subject: [Pw_forum] ACBN0 pseudopotentil - regarding
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
<975949975.1277567.1454564638372.JavaMail.yahoo at mail.yahoo.com>
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Respected Sir,I have seen in one paper Phys Rev X 5, 011006 (2015) that when ACBN0 pp is used for calculating band gap of ZnO with Hubbard U values UZn = 12.8eV and UO = 6.7eV, they got almost good value for band gap (2.91eV).I would like to know how to get ACBN0 pp for Mn, W and O for calculating electronic structure of MnWO4.
Thank you
regards?Chaitanya Varma M ?Assistant ProfessorDept of PhysicsGITGITAM UniversityVisakhapatnam, India
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Message: 2
Date: Thu, 4 Feb 2016 12:12:32 +0530
From: Michael Schofield <fwhite308 at gmail.com>
Subject: [Pw_forum] Germanium bulk band structure
To: pw_forum at pwscf.org
Message-ID:
<CAP7uPMjyDL8fSvfeObytjnYqu1gGqsVEYRk6gHUStnmNK+u0LQ at mail.gmail.com>
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Dear sir/madam,
I am trying to calculate the bulk band structure for Germanium using GGA
exchange-correlation with PAW basis, but the band gap is coming out to be
almost zero. I know DFT underestimates the band gap but it is coming almost
zero (~0.03eV). Is there any means by which I can get more accurate band
gap.
My input script is here:
&control
calculation = 'nscf',
verbosity = 'high',
restart_mode = 'from_scratch',
prefix = 'Ge_bulk_nscf',
tstress = .false.,
tprnfor = .false.,
pseudo_dir = '/home/Software/QE/pseudopotentials/upf_files/',
outdir = './output/'
/
&system
ibrav=2,
celldm(1) = 10.690937,
nat=2, ntyp=1,
nbnd = 12,
ecutwfc=60,
ecutrho= 600,
/
&electrons
diagonalization='david',
mixing_mode = 'plain',
mixing_beta = 0.7,
conv_thr = 1.0d-6,
electron_maxstep = 500,
/
ATOMIC_SPECIES
Ge 72.640000 Ge.pbe-kjpaw.UPF
ATOMIC_POSITIONS crystal
Ge 0.000000 0.000000 0.000000
Ge 0.250000 0.250000 0.250000
K_POINTS crystal_b
6
0.0 0.0 0.0 100
0.0 0.5 0.0 100
0.0 0.375 -0.375 100
-0.25 0.25 -0.5 100
-0.5 0.0 -0.5 100
0.0 0.0 0.0 1
-----------------------------------------------------------------
PFA the band structure I am getting from it.
Any help/suggestions will be helpful.
Thanks
Priyank
Dept. of EE
IIT Kanpur, India
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Message: 3
Date: Thu, 4 Feb 2016 09:26:36 +0100
From: Matteo Cococcioni <matteo at umn.edu>
Subject: Re: [Pw_forum] ACBN0 pseudopotentil - regarding
To: chaitanya varma <chvar81 at yahoo.co.in>, PWSCF Forum
<pw_forum at pwscf.org>
Message-ID:
<CAMZASgE82oFinYPNbaU_vwVWFJQe1NhxV4G3c2h8DJX17WeT9A at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Dear Varma
you may have to ask the authors of the paper for a more consistent help. As
far as I know/understand from the paper you mention, the ACBN0 is a method
to compute the value of the Hubbard U (based on an ancillary calculation
performed on a gaussian basis set) but does not modifies the
pseudopotential. So I guess it can work with any kind of PP (just like the
normal LDA+U does, independently on how you choose U). However, the value
of U has to be determined with the same PP you plan to use it with, for a
good numerical consistency.
Regards,
Matteo
On Thu, Feb 4, 2016 at 6:43 AM, chaitanya varma <chvar81 at yahoo.co.in> wrote:
> Respected Sir,
> I have seen in one paper Phys Rev X 5, 011006 (2015) that when ACBN0 pp is
> used for calculating band gap of ZnO with Hubbard U values UZn = 12.8eV and
> UO = 6.7eV, they got almost good value for band gap (2.91eV).
> I would like to know how to get ACBN0 pp for Mn, W and O for calculating
> electronic structure of MnWO4.
>
> Thank you
>
> regards
>
> Chaitanya Varma M
> Assistant Professor
> Dept of Physics
> GIT
> GITAM University
> Visakhapatnam, India
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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Message: 4
Date: Thu, 04 Feb 2016 11:34:32 +0100
From: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
Subject: [Pw_forum] possible i/o bug in turbo_lanczos.x and
turbo_davidson.x 5.3.0
To: pw_forum at pwscf.org
Message-ID: <1594501.uQkUqr61UH at amore2>
Content-Type: text/plain; charset="iso-8859-1"
Dear All
I'm having problems when performing nontrivial runs of turbo_davidson.x and turbo_lanczos.x with 5.2.1 and 5.3.0 versions of QE.
Let me say first that "trivial" runs (CH4 molecule with same pseudopotentials and cutoffs but a smaller 30 a.u.^3 cubic cell) work fine with all the
tested versions.
However, the input files for a nontrivial case that leads to crash should run on a decent pc in about 1 hr, so they provide a significant but not huge
test. *Note* that if I run the same input files with the 5.1.1 version (compiled against the very same environment) everything goes (more slowly but)
fine! The 5.3.0 (and 5.2.1) crashes have been reproduced on two different machines (intel 8 cores 16GB RAM, amd 32 cores 64 GB RAM), so they should not
be considered as erratic.
here is the pw.x run. The PPs are quite old and can be found in the online library (or provided by me on demand).
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='l0-5.3.0',
pseudo_dir = '/home/mattioligi/PP_UPF/',
outdir='/home/mattioligi/cocat/test_tddft/5.2.1/l0/5.3.0/run/tmp/',
nstep=300,
max_seconds=80000,
disk_io='low',
tprnfor=.true.,
/
&system
ibrav=1, celldm(1)=40.000000,
nat=42, ntyp=4, nbnd=75,
ecutwfc = 40.0,
ecutrho = 320.0,
nspin=1,
/
&electrons
diagonalization='david',
mixing_mode='plain'
mixing_beta=0.1
conv_thr=1.0d-8
electron_maxstep=100
/
&ions
/
ATOMIC_SPECIES
O 15.999 O_pbe.van.UPF
N 14.007 N.pbe-van_bm.UPF
C 12.011 C_pbe.van.UPF
H 1.008 H_pbe.van.UPF
ATOMIC_POSITIONS {angstrom}
C 4.815369179 12.355337788 8.111406911
C 5.639537337 12.072210478 7.018248617
C 6.373883049 10.886794669 6.974735758
H 5.707874252 12.778745273 6.179910928
C 4.734413944 11.441350355 9.166316558
H 4.235443595 13.287281698 8.140567718
C 6.304598307 9.977077773 8.041477142
H 7.012644682 10.659891408 6.111132336
C 5.477180541 10.260422385 9.138835842
H 4.092409998 11.653694694 10.031778418
H 5.418528381 9.546881383 9.971310698
N 7.058612774 8.759574945 8.006208499
C 6.384981399 7.544139013 8.340645249
C 6.997532612 6.588483316 9.168188787
C 5.084708421 7.308024697 7.864810575
C 6.325550737 5.410241765 9.493833204
H 8.006262126 6.776794433 9.557919083
C 4.414663626 6.134355690 8.210976959
H 4.597637090 8.055249046 7.224770074
C 5.030975670 5.176070562 9.020776666
H 6.819890970 4.670618768 10.138154855
H 3.397721512 5.964689741 7.832306200
H 4.503298572 4.249946635 9.284425745
C 8.412602212 8.773905175 7.652414992
C 9.197305040 9.938168667 7.841458619
C 9.043381168 7.634703664 7.098599788
C 10.533008285 9.972397555 7.486007356
H 8.740413757 10.828552107 8.290447985
C 10.383506998 7.674400214 6.758021800
H 8.466388332 6.717306584 6.931252215
C 11.175184928 8.838234071 6.927523312
H 11.098162573 10.894629696 7.663657304
H 10.849606517 6.778483121 6.322529487
C 12.554045113 8.768090174 6.529797787
C 13.538745611 9.729179498 6.474718127
H 12.882286114 7.769870632 6.203237321
C 13.338246843 11.096686263 6.810664645
N 13.160471613 12.223162736 7.083088078
C 14.914360413 9.407055683 6.034105289
O 15.832284936 10.221452163 5.956798921
O 15.091537629 8.085358800 5.710801225
H 16.043983143 8.016066678 5.436328923
K_POINTS {gamma}
And here are the turbo_lanczos.x and turbo davidson.x input files
lanczos
&lr_input
prefix="l0-5.3.0",
outdir='/state/partition1/mattioligi/34339',
wfcdir='/state/partition1/mattioligi/34339',
restart_step=6,
restart=.false.
/
&lr_control
itermax=12,
ipol=4,
/
davidson
&lr_input
prefix="l0-5.3.0",
outdir='/state/partition1/mattioligi/34340',
restart=.false.
/
&lr_dav
num_eign=2
num_init=4
num_basis_max=10
residue_conv_thr=1.0E-4
start=0.1
finish=1.5
step=0.0002
broadening=0.005
reference=0.2
p_nbnd_occ=5
p_nbnd_virt=5
poor_of_ram=.false.
poor_of_ram2=.false.
/
In both cases and on both machines the CRASH report is something like
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 1
from davcio : error # 20
error while writing from file "/state/partition1/mattioligi/34340/l0-5.3.0.d0psi.32"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
I suppose that it is some kind of I/O error, but I warmly require your opinion...:-)
Thank you in advance
Giuseppe
********************************************************
- Article premier - Les hommes naissent et demeurent
libres et ?gaux en droits. Les distinctions sociales
ne peuvent ?tre fond?es que sur l'utilit? commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et
imprescriptibles de l'homme. Ces droits sont la libert?,
la propri?t?, la s?ret? et la r?sistance ? l'oppression.
********************************************************
Giuseppe Mattioli
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
v. Salaria Km 29,300 - C.P. 10
I 00015 - Monterotondo Stazione (RM), Italy
Tel + 39 06 90672836 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>
http://www.ism.cnr.it/english/staff/mattiolig
ResearcherID: F-6308-2012
------------------------------
Message: 5
Date: Thu, 04 Feb 2016 11:39 +0100
From: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
Subject: Re: [Pw_forum] Germanium bulk band structure
To: pw_forum at pwscf.org
Message-ID: <1992907.DB95Hb0orL at amore2>
Content-Type: text/plain; charset="ISO-8859-1"
Dear Priyank
Short answer: use an hybrid functional such as HSE. Bulk Ge is a metal with every flavour of GGA.
HTH
Giuseppe
On Thursday, February 04, 2016 12:12:32 PM Michael Schofield wrote:
> Dear sir/madam,
>
> I am trying to calculate the bulk band structure for Germanium using GGA
> exchange-correlation with PAW basis, but the band gap is coming out to be
> almost zero. I know DFT underestimates the band gap but it is coming almost
> zero (~0.03eV). Is there any means by which I can get more accurate band
> gap.
>
> My input script is here:
>
>
> &control
> calculation = 'nscf',
> verbosity = 'high',
> restart_mode = 'from_scratch',
> prefix = 'Ge_bulk_nscf',
> tstress = .false.,
> tprnfor = .false.,
> pseudo_dir = '/home/Software/QE/pseudopotentials/upf_files/',
> outdir = './output/'
> /
>
> &system
> ibrav=2,
> celldm(1) = 10.690937,
> nat=2, ntyp=1,
> nbnd = 12,
> ecutwfc=60,
> ecutrho= 600,
> /
>
> &electrons
> diagonalization='david',
> mixing_mode = 'plain',
> mixing_beta = 0.7,
> conv_thr = 1.0d-6,
> electron_maxstep = 500,
> /
>
> ATOMIC_SPECIES
> Ge 72.640000 Ge.pbe-kjpaw.UPF
>
> ATOMIC_POSITIONS crystal
> Ge 0.000000 0.000000 0.000000
> Ge 0.250000 0.250000 0.250000
>
> K_POINTS crystal_b
> 6
> 0.0 0.0 0.0 100
> 0.0 0.5 0.0 100
> 0.0 0.375 -0.375 100
> -0.25 0.25 -0.5 100
> -0.5 0.0 -0.5 100
> 0.0 0.0 0.0 1
> -----------------------------------------------------------------
> PFA the band structure I am getting from it.
>
> Any help/suggestions will be helpful.
>
>
>
>
> Thanks
> Priyank
> Dept. of EE
> IIT Kanpur, India
********************************************************
- Article premier - Les hommes naissent et demeurent
libres et ?gaux en droits. Les distinctions sociales
ne peuvent ?tre fond?es que sur l'utilit? commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et
imprescriptibles de l'homme. Ces droits sont la libert?,
la propri?t?, la s?ret? et la r?sistance ? l'oppression.
********************************************************
Giuseppe Mattioli
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
v. Salaria Km 29,300 - C.P. 10
I 00015 - Monterotondo Stazione (RM), Italy
Tel + 39 06 90672836 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>
http://www.ism.cnr.it/english/staff/mattiolig
ResearcherID: F-6308-2012
------------------------------
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End of Pw_forum Digest, Vol 103, Issue 4
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