[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>
Content-Type: text/plain; charset="utf-8"

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>
Content-Type: text/plain; charset="utf-8"

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>
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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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