[Wannier] Wannier Digest, Vol 81, Issue 8
SRKC Sharma Yamijala
sharmajncasr at gmail.com
Thu Oct 23 08:46:15 CEST 2014
Dear Giovanni,
Thanks for your comments.
I really don't know how to use the intrapolation option in wannier 90.
I need to give the H(k) and H(R) in wannier basis to my friend, who will
use this information in his DMFT calculation. With 12*12*12 grid he
couldn't reproduce the results (quasiparticle mass) for SrVO3 and he was
able to reproduce them with 25*25*25 grid. Hence, I am using this dense
grid. If you can let me know how to extrapolate it will be really helpful
to me.
I have attached the output files.
THanking you for your support,
Sincerely,
Sharma.
********************************************************
*Chaitanya Sharma,*
*Prof. Pati'*s group,
Chemistry and Physics Materials unit,
JNCASR, BANGLORE,
Lab:: (080-2208) 2581, 2809
https://sites.google.com/site/sharmasrkcyamijala/
*********************************************************
On Thu, Oct 23, 2014 at 12:07 PM, <wannier-request at quantum-espresso.org>
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> Today's Topics:
>
> 1. Job gets killed after writing *.amn file while using
> pw2wannier90.x (SRKC Sharma Yamijala)
> 2. Re: Job gets killed after writing *.amn file while using
> pw2wannier90.x (Giovanni Pizzi)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 23 Oct 2014 11:34:21 +0530
> From: SRKC Sharma Yamijala <sharmajncasr at gmail.com>
> To: "<wannier at quantum-espresso.org>" <wannier at quantum-espresso.org>
> Subject: [Wannier] Job gets killed after writing *.amn file while
> using pw2wannier90.x
> Message-ID:
> <
> CAJkCsLk+g03FuDckSSF7Fx17Y44f1zC1v5Qv_EFY2D2NJL+KFQ at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear Wannier member,
>
> This is the error, I am facing while running the calculation. I couldn't
> find any error in my input. I guess, pw2wannier.x only should also execute
> and give the *.eig file, but, in this case it is giving the error and
> exiting. Kindly, help me. I have given all the input files, below, which I
> have used. I am sorry, if I am doing a silly mistake.
>
> *ERROR:*
>
> Wannier90: Execution started on 23Oct2014 at 00:11:10
> Exiting.......
> No baruo3.eig file found. Needed for interpolation
>
> *Wannier input:*
>
> hr_plot = T #Write the Hamiltonian in the WF basis
> bands_plot = T #Plot interpolated band structure
> num_wann = 5
> num_bands = 5
> num_iter = 100
> exclude_bands : 1-15, 21-25 !here we exclude all bands except the V t2g
> bands
>
> begin kpoint_path
> R 0.50000000 0.50000000 0.50000000 G 0.00000000 0.00000000
> 0.00000000
> G 0.00000000 0.00000000 0.00000000 X 0.50000000 0.00000000
> 0.00000000
> X 0.50000000 0.00000000 0.00000000 M 0.50000000 0.50000000
> 0.00000000
> M 0.50000000 0.50000000 0.00000000 G 0.00000000 0.00000000
> 0.00000000
> end kpoint_path
>
> begin projections
> Ru:l=2 #Ru:dxy;dxz;dyz;dz2,dx2-y2
> #O:l=1 #O:pz;px;py
> end projections
>
> begin unit_cell_cart
> bohr
> 7.694366515 0.0 0.0
> 0.0 7.694366515 0.0
> 0.0 0.0 7.694366515
> end unit_cell_cart
>
> begin atoms_frac
> Ba 0.00000000 0.00000000 0.00000000
> Ru 0.50000000 0.50000000 0.50000000
> O 0.00000000 0.50000000 0.50000000
> O 0.50000000 0.00000000 0.50000000
> O 0.50000000 0.50000000 0.00000000
> end atoms_frac
>
> mp_grid : 25 25 25
>
> begin kpoints
> .... (generated using kmesh.pl)
> end kpoints
>
> *PW2WANNIER input:*
>
> &inputpp
> outdir = './tmp'
> prefix = 'baruo3_3c'
> seedname = 'baruo3'
> spin_component = 'none'
> write_mmn = .true.
> write_amn = .true.
> write_unk = .flase.
> wan_mode = 'standalone'
> /
>
> *NSCF input:*
>
> &CONTROL
> title = 'baruo3_3c' ,
> calculation = 'nscf' ,
> restart_mode = 'from_scratch' ,
> outdir = './tmp/' ,
> pseudo_dir =
> '/sfs3/home/raja/dasari/BaRuO3/with_pbe_ultrasoft/',
> prefix = 'baruo3_3c' ,
> verbosity = 'high' ,
> /
> &SYSTEM
> ibrav = 1,
> celldm(1) = 7.694366515 ,
> nat = 5,
> ntyp = 3,
> nbnd = 25,
> ecutwfc = 80 ,
> ecutrho = 640,
> nosym = .true.
> noinv = .true.
> occupations = 'smearing' ,
> degauss = 0.01,
> smearing = 'marzari-vanderbilt' ,
> /
> &ELECTRONS
> electron_maxstep = 150,
> conv_thr = 1.D-6 ,
> mixing_beta = 0.3 ,
> /
>
> ATOMIC_SPECIES
> Ba 137.3270 Ba.pbe-nsp-van.UPF
> Ru 101.0700 Ru.pbe-n-van.UPF
> O 15.99940 O.pbe-n-rrkjus_psl.0.1.UPF
>
> ATOMIC_POSITIONS crystal
> Ba 0.00000000 0.00000000 0.00000000
> Ru 0.50000000 0.50000000 0.50000000
> O 0.00000000 0.50000000 0.50000000
> O 0.50000000 0.00000000 0.50000000
> O 0.50000000 0.50000000 0.00000000
>
> K_POINTS crystal
> 15625
> (generated using kmesh.pl)
>
>
> Thanking you a lot for your support,
> Sincerely,
> Sharma.
>
>
>
> ********************************************************
> *Chaitanya Sharma,*
> *Prof. Pati'*s group,
> Chemistry and Physics Materials unit,
> JNCASR, BANGLORE,
> Lab:: (080-2208) 2581, 2809
> https://sites.google.com/site/sharmasrkcyamijala/
> *********************************************************
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> ------------------------------
>
> Message: 2
> Date: Thu, 23 Oct 2014 06:37:21 +0000
> From: Giovanni Pizzi <giovanni.pizzi at epfl.ch>
> To: SRKC Sharma Yamijala <sharmajncasr at gmail.com>
> Cc: "<wannier at quantum-espresso.org>" <wannier at quantum-espresso.org>
> Subject: Re: [Wannier] Job gets killed after writing *.amn file while
> using pw2wannier90.x
> Message-ID: <A5622D38-C897-4567-BF84-00726B0BC141 at epfl.ch>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear Chaitanya Sharma,
>
> Did pw2wannier finish correctly? Could you also post its output?
> Also, a couple of comments:
> - you wrote "write_unk = .flase." instead of .false.
> - you don't need to specify " wan_mode = 'standalone' " as it is the
> default
> - 25x25x25 is a really dense mesh for the WF interpolation; do you really
> need such a dense mesh? Probably you can use a much coarser grid and then
> interpolate the results using the WF.
>
> Best,
> Giovanni Pizzi
>
> --
> Giovanni Pizzi
> Post-doctoral Research Scientist
> EPFL STI IMX THEOS
> MXC 340 (B?timent MXC)
> Station 12
> CH-1015 Lausanne (Switzerland)
> Phone: +41 21 69 31124
>
>
>
>
> On 23 Oct 2014, at 08:04, SRKC Sharma Yamijala wrote:
>
> Dear Wannier member,
>
> This is the error, I am facing while running the calculation. I couldn't
> find any error in my input. I guess, pw2wannier.x only should also execute
> and give the *.eig file, but, in this case it is giving the error and
> exiting. Kindly, help me. I have given all the input files, below, which I
> have used. I am sorry, if I am doing a silly mistake.
>
> ERROR:
>
> Wannier90: Execution started on 23Oct2014 at 00:11:10
> Exiting.......
> No baruo3.eig file found. Needed for interpolation
>
> Wannier input:
>
> hr_plot = T #Write the Hamiltonian in the WF basis
> bands_plot = T #Plot interpolated band structure
> num_wann = 5
> num_bands = 5
> num_iter = 100
> exclude_bands : 1-15, 21-25 !here we exclude all bands except the V t2g
> bands
>
> begin kpoint_path
> R 0.50000000 0.50000000 0.50000000 G 0.00000000 0.00000000
> 0.00000000
> G 0.00000000 0.00000000 0.00000000 X 0.50000000 0.00000000
> 0.00000000
> X 0.50000000 0.00000000 0.00000000 M 0.50000000 0.50000000
> 0.00000000
> M 0.50000000 0.50000000 0.00000000 G 0.00000000 0.00000000
> 0.00000000
> end kpoint_path
>
> begin projections
> Ru:l=2 #Ru:dxy;dxz;dyz;dz2,dx2-y2
> #O:l=1 #O:pz;px;py
> end projections
>
> begin unit_cell_cart
> bohr
> 7.694366515 0.0 0.0
> 0.0 7.694366515 0.0
> 0.0 0.0 7.694366515
> end unit_cell_cart
>
> begin atoms_frac
> Ba 0.00000000 0.00000000 0.00000000
> Ru 0.50000000 0.50000000 0.50000000
> O 0.00000000 0.50000000 0.50000000
> O 0.50000000 0.00000000 0.50000000
> O 0.50000000 0.50000000 0.00000000
> end atoms_frac
>
> mp_grid : 25 25 25
>
> begin kpoints
> .... (generated using kmesh.pl<http://kmesh.pl/>)
> end kpoints
>
> PW2WANNIER input:
>
> &inputpp
> outdir = './tmp'
> prefix = 'baruo3_3c'
> seedname = 'baruo3'
> spin_component = 'none'
> write_mmn = .true.
> write_amn = .true.
> write_unk = .flase.
> wan_mode = 'standalone'
> /
>
> NSCF input:
>
> &CONTROL
> title = 'baruo3_3c' ,
> calculation = 'nscf' ,
> restart_mode = 'from_scratch' ,
> outdir = './tmp/' ,
> pseudo_dir =
> '/sfs3/home/raja/dasari/BaRuO3/with_pbe_ultrasoft/',
> prefix = 'baruo3_3c' ,
> verbosity = 'high' ,
> /
> &SYSTEM
> ibrav = 1,
> celldm(1) = 7.694366515 ,
> nat = 5,
> ntyp = 3,
> nbnd = 25,
> ecutwfc = 80 ,
> ecutrho = 640,
> nosym = .true.
> noinv = .true.
> occupations = 'smearing' ,
> degauss = 0.01,
> smearing = 'marzari-vanderbilt' ,
> /
> &ELECTRONS
> electron_maxstep = 150,
> conv_thr = 1.D-6 ,
> mixing_beta = 0.3 ,
> /
>
> ATOMIC_SPECIES
> Ba 137.3270 Ba.pbe-nsp-van.UPF
> Ru 101.0700 Ru.pbe-n-van.UPF
> O 15.99940 O.pbe-n-rrkjus_psl.0.1.UPF
>
> ATOMIC_POSITIONS crystal
> Ba 0.00000000 0.00000000 0.00000000
> Ru 0.50000000 0.50000000 0.50000000
> O 0.00000000 0.50000000 0.50000000
> O 0.50000000 0.00000000 0.50000000
> O 0.50000000 0.50000000 0.00000000
>
> K_POINTS crystal
> 15625
> (generated using kmesh.pl<http://kmesh.pl/>)
>
>
> Thanking you a lot for your support,
> Sincerely,
> Sharma.
>
>
>
> ********************************************************
> Chaitanya Sharma,
> Prof. Pati's group,
> Chemistry and Physics Materials unit,
> JNCASR, BANGLORE,
> Lab:: (080-2208) 2581, 2809
> https://sites.google.com/site/sharmasrkcyamijala/
> *********************************************************
> _______________________________________________
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> End of Wannier Digest, Vol 81, Issue 8
> **************************************
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