[Wannier] Job gets killed after writing *.amn file while using pw2wannier90.x
SRKC Sharma Yamijala
sharmajncasr at gmail.com
Sat Oct 25 07:03:08 CEST 2014
Hi,
> 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?
Yeah! That is true and I was worrying for the same. Indeed there are no
error messages other than saying that there is no *.EIG file.
> Check the standard output/error of your scheduler, one simple cause is
> that maybe the code needed to run longer than the walltime.
No. Each job is generally completing in less than 8 hours (5 hrs for
20*20*20 on 8 processors) and we can run till 3 days on our local clusters.
So, actually there are no clues. But, I guess it could be because of no.of
k-points.
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 Sat, Oct 25, 2014 at 10:26 AM, SRKC Sharma Yamijala <
sharmajncasr at gmail.com> wrote:
> Hi,
>
> I have checked and found that the error is not related to wall time. Its
> occurring only when the number of k-points are more than 10000 [I got the
> results with 20 * 20 * 20 k-mesh but not with 25*25*25, and hence, I
> thought it should be related to number of k-points].
>
> If possible, please let me know how can I interpolate larger k-mesh for
> getting H(R) and H(K) [as mentioned in earlier mails, I need it for DMFT
> study].
>
> Thanks,
> 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, Giovanni Pizzi <giovanni.pizzi at epfl.ch>
> wrote:
>
>> 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 (Bâtiment 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)
>> 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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>>
>>
>>
>
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