[Wannier] Wannier Digest, Vol 81, Issue 8
Giovanni Pizzi
giovanni.pizzi at epfl.ch
Thu Oct 23 12:24:08 CEST 2014
Indeed, the pw2wannier run stopped before reaching the end of the
calculation (it probably did not even calculate the .mmn matrices).
There are no messages in the output file, do you know why it stopped?
Check the standard output/error of your scheduler, one simple cause is
that maybe the code needed to run longer than the walltime.
Giovanni
On 10/23/2014 08:46 AM, SRKC Sharma Yamijala wrote:
> 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
> <mailto:wannier-request at quantum-espresso.org>> wrote:
>
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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
> <mailto:sharmajncasr at gmail.com>>
> To: "<wannier at quantum-espresso.org
> <mailto:wannier at quantum-espresso.org>>"
> <wannier at quantum-espresso.org <mailto: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 <mailto:CAJkCsLk%2Bg03FuDckSSF7Fx17Y44f1zC1v5Qv_EFY2D2NJL%2BKFQ 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 <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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> ------------------------------
>
> Message: 2
> Date: Thu, 23 Oct 2014 06:37:21 +0000
> From: Giovanni Pizzi <giovanni.pizzi at epfl.ch
> <mailto:giovanni.pizzi at epfl.ch>>
> To: SRKC Sharma Yamijala <sharmajncasr at gmail.com
> <mailto:sharmajncasr at gmail.com>>
> Cc: "<wannier at quantum-espresso.org
> <mailto:wannier at quantum-espresso.org>>"
> <wannier at quantum-espresso.org <mailto: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
> <mailto: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><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><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/
> *********************************************************
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> <mailto:Wannier at quantum-espresso.org><mailto:Wannier at quantum-espresso.org
> <mailto:Wannier at quantum-espresso.org>>
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
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--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124
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