The ABINIT Users Mailing List ( CLOSED )

[Josef Zwanziger <jzwanzig@gmail.com>]

This sounds like the bug I fixed recently in kpgsph.F90. Are you
compiling from source? If so I can send you the work-around, otherwise
you will have to wait for the release of a 5.7 version. Let me know,
Joe

On 1/25/09, Quan Phung Manh <manhquank9@gmail.com> wrote:
> I'm trying other input file. I hope it will run well. If I have the same
> error, I will tell you. Thank you.
>
> 2009/1/25 matthieu verstraete <matthieu.jean.verstraete@gmail.com>
>
>>
>>
>> On Sat, Jan 24, 2009 at 5:13 PM, Quan Phung Manh
>> <manhquank9@gmail.com>wrote:
>>
>>> Yes, the error occurs at the Beginning of the Broden step 1 (after
>>> Broyden
>>> step 0), before the iter step 1.
>>> About the iprcel, I have just test it again and didn't see the error.
>>
>> what do you mean? Is the issue solved?
>>
>>
>>>
>>>
>>> 2009/1/24 matthieu verstraete <matthieu.jean.verstraete@gmail.com>
>>>
>>>
>>>> Leave diecut at its default value and try again: 0.5Ha seems very small.
>>>> Or try without iprcel, to see if that is where the bug comes from.
>>>>
>>>> As usual, we could help more efficiently with full information on the
>>>> platform and a bit more of the output/log.  Did this occur at the
>>>> begining
>>>> of a second Broyden step? What do you mean "had error with the (iprcel
>>>> etc)
>>>> lines"?
>>>>
>>>> Matthieu
>>>>
>>>>
>>>> On Sat, Jan 24, 2009 at 3:21 PM, Quan Phung Manh
>>>> <manhquank9@gmail.com>wrote:
>>>>
>>>>> Dear ABINIT users
>>>>>
>>>>> I'm relaxing TiO2 surface and have this bug
>>>>>  sphereboundary: BUG -
>>>>>   iloop,igb,mgb=       2     293     292
>>>>>   about to overwrite gbound.
>>>>>   Action : contact ABINIT group.
>>>>>
>>>>> .Delivered    1 WARNINGs and   2 COMMENTs to log file.
>>>>>
>>>>>  leave_new : decision taken to exit ...
>>>>>
>>>>> I have tried ABINIT 5.6.4 but abinis also had error because of these
>>>>> lines in the input file:
>>>>> iprcel 45
>>>>> diecut 0.5
>>>>>
>>>>> This is the input file:
>>>>> # Computation of the total energy of TiO2 (110) surface
>>>>>
>>>>> #Definition of the k-point grids
>>>>> kptopt 1          # Option for the automatic generation of k points,
>>>>> taking
>>>>>                   # into account the symmetry
>>>>> nshiftk 2
>>>>> shiftk  0.5 0.0 0.0  # These shifts will be the same for all grids
>>>>>         0.0 0.5 0.0
>>>>> ngkpt  2 2 1
>>>>>
>>>>> #Definition of the unit cell
>>>>> acell 2.9590 6.4969 20.9938 Angstrom
>>>>>
>>>>> #Definition of the atom types
>>>>> ntypat 3
>>>>> znucl 22 8 1
>>>>>
>>>>> #Definition of the atoms
>>>>> natom 25
>>>>> typat 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3
>>>>> xangst
>>>>> 0.0000000000E+00  3.2498230076E+00  1.7281342537E+00
>>>>> 0.0000000000E+00 -8.0841175156E-05  5.0352201426E+00
>>>>> 0.0000000000E+00  3.2484784830E+00  8.3289429813E+00
>>>>> 0.0000000000E+00  5.3714119539E-06  1.1287687927E+01
>>>>> 1.4795000000E+00  1.6840197354E-03  1.8733373190E+00
>>>>> 1.4795000000E+00  3.2484023616E+00  5.0524694983E+00
>>>>> 1.4795000000E+00  3.7151788266E-05  8.1656217204E+00
>>>>> 1.4795000000E+00  3.2484560200E+00  1.1620473035E+01
>>>>> 0.0000000000E+00  3.2480490083E+00  3.7984161544E+00
>>>>> 0.0000000000E+00 -2.6963775403E-05  6.9800946972E+00
>>>>> 0.0000000000E+00  3.2484506794E+00  1.0176936119E+01
>>>>> 0.0000000000E+00 -3.5580021993E-04  3.0575774777E+00
>>>>> 0.0000000000E+00  3.2483754139E+00  6.3127800390E+00
>>>>> 0.0000000000E+00 -7.9315063441E-06  9.4871637537E+00
>>>>> 0.0000000000E+00  3.2484569958E+00  1.2676329749E+01
>>>>> 1.4795000000E+00  4.5565096064E+00  1.6915524870E+00
>>>>> 1.4795000000E+00  1.2523825677E+00  5.0269514014E+00
>>>>> 1.4795000000E+00  4.5534736202E+00  8.2424956508E+00
>>>>> 1.4795000000E+00  1.2191941920E+00  1.1571199818E+01
>>>>> 1.4795000000E+00  1.9400151608E+00  1.6916942151E+00
>>>>> 1.4795000000E+00  5.2442356090E+00  5.0269951099E+00
>>>>> 1.4795000000E+00  1.9433907277E+00  8.2425065679E+00
>>>>> 1.4795000000E+00  5.2777176973E+00  1.1571202600E+01
>>>>> 0.0000000000E+00  3.2484490000E+00  0.0000000000E+00
>>>>> 2.9590000000E+00  0.0000000000E+00  7.1205700000E-01
>>>>>
>>>>> natfix 2
>>>>> iatfix 24 25
>>>>>
>>>>> #Definition of the planewave basis set
>>>>> ecut  60.0         # Maximal kinetic energy cut-off, in Hartree
>>>>>
>>>>> #Definition of the SCF procedure
>>>>> nstep 200         # Maximal number of SCF cycles
>>>>> tolmxf  1.0d-3
>>>>> toldff  5.0d-5
>>>>> chkexit 2
>>>>>
>>>>> #Optimization of the lattice parameters
>>>>> optcell 1
>>>>> ionmov  3
>>>>> ntime  100
>>>>> dilatmx 1.05
>>>>> ecutsm  0.5
>>>>>
>>>>> iprcel 45
>>>>> diecut 0.5
>>>>>
>>>>> Best regarded
>>>>> Quan Phung Manh
>>>>> --
>>>>> Quan Phung Manh
>>>>> Khoa Hoá học - ĐH Khoa học tự nhiên - 19 Lê Thánh Tông Hà Nội
>>>>> ĐT: 01663 922 302
>>>>>
>>>>
>>>>
>>>>
>>>> --
>>>> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
>>>> Dr. Matthieu Verstraete
>>>>
>>>> European Theoretical Spectroscopy Facility (ETSF)
>>>> Dpto. Fisica de Materiales,
>>>> U. del Pais Vasco,
>>>> Centro Joxe Mari Korta, Av. de Tolosa, 72,   Phone: +34-943018393
>>>> E-20018 Donostia-San Sebastian, Spain        Fax  : +34-943018390
>>>>
>>>> Mail : matthieu.jean.verstraete@gmail.com
>>>> http://www-users.york.ac.uk/~mjv500<http://www-users.york.ac.uk/%7Emjv500>
>>>>
>>>
>>>
>>>
>>> --
>>> Quan Phung Manh
>>> Khoa Hoá học - ĐH Khoa học tự nhiên - 19 Lê Thánh Tông Hà Nội
>>> ĐT: 01663 922 302
>>>
>>
>>
>>
>> --
>> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
>> Dr. Matthieu Verstraete
>>
>> European Theoretical Spectroscopy Facility (ETSF)
>> Dpto. Fisica de Materiales,
>> U. del Pais Vasco,
>> Centro Joxe Mari Korta, Av. de Tolosa, 72,   Phone: +34-943018393
>> E-20018 Donostia-San Sebastian, Spain        Fax  : +34-943018390
>>
>> Mail : matthieu.jean.verstraete@gmail.com
>> http://www-users.york.ac.uk/~mjv500<http://www-users.york.ac.uk/%7Emjv500>
>>
>
>
>
> --
> Quan Phung Manh
> Khoa Hoá học - ĐH Khoa học tự nhiên - 19 Lê Thánh Tông Hà Nội
> ĐT: 01663 922 302
>


-- 
Josef W. Zwanziger
Professor of Chemistry
Canada Research Chair in NMR Studies of Materials
Director, Atlantic Region Magnetic Resonance Centre
Dalhousie University
Halifax, NS B3H 4J3 Canada
tel: +1 (902) 494-1960
fax: +1 (902) 494-1867
web: http://jwz.chem.dal.ca
jzwanzig@gmail.com, jzwanzig@dal.ca