[Pw_forum] What is wrong in input file: control?
Paolo Giannozzi
paolo.giannozzi at uniud.it
Fri Dec 12 15:37:47 CET 2014
On Fri, 2014-12-12 at 17:29 +0330, ashkan shekaari wrote:
> clean "nstep = 2" from &control , invalid for scf
I am quite sure it is ignored
P.
> On 12/12/14, Florian Altvater <altvater at berkeley.edu> wrote:
> > To not let this sit in the archive uncommented:
> >
> > Sorry, Amitha, but I think you are wrong in two ways.
> > - leaving out the restart_mode parameter is completely valid. It is not
> > needed in the input file as it defaults to "from_scratch" if left out.
> > - "vc-relax" and "relax" are values for the calculation parameter, which
> > Mahesh already set to "scf". restart_mode takes values of "from_scratch"
> > or "restart".
> >
> > Please make sure the information you post to this forum is accurate. Use
> > the plentiful QE resources available (like
> > http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html).
> > Otherwise your good intentions are even more hurtful than posting those
> > kinds of questions in the first place, as Emine already pointed out in
> > another email.
> >
> > Best,
> > Florian
> >
> > Am 12.12.2014 um 02:58 schrieb amitharani:
> >> Hi Mahesh
> >> As I can see you have missed out the restart mode tag ie vcrelax,relax
> >> or restart.(restart_mode='from_scratch'), see pw.x
> >> best wishes
> >> amitha
> >>
> >>
> >> On 12.12.2014 15:41, BhattMahesh Datt wrote:
> >>> Hi all,
> >>>
> >>> I am attaching here two files input and output for Be. Plz let me know
> >>> where is the problem in control in input file? I hope for some
> >>> corrections in my input file, especially in control.
> >>>
> >>> &control
> >>> calculation = 'scf'
> >>> outdir = './tmp/'
> >>> prefix = 'be0001'
> >>> forc_conv_thr = 1.0 D-3
> >>> etot_conv_thr = 1.0 D-4
> >>> tprnfor = .true.
> >>> nstep = 2
> >>> /
> >>> &system
> >>> ibrav = 4
> >>> celldm(1) = 4.247
> >>> celldm(3) = 16.0
> >>> nat = 12
> >>> ntyp = 1
> >>> nbnd = 20
> >>> occupations = 'smearing'
> >>> smearing = 'marzari-vanderbilt'
> >>> degauss = 0.05
> >>> ecutwfc = 22.0
> >>> /
> >>> &electrons
> >>> /
> >>> ATOMIC_SPECIES
> >>> Be 1.0 Be.pbe-rrkjus.UPF
> >>> ATOMIC_POSITIONS alat
> >>> Be 0.000000000 -0.288675135 4.35966! 7099
> >>> Be 0.000000000 &n bsp; 0.288675135 3.548485449
> >>> Be 0.000000000 -0.288675135 2.754655986
> >>> Be 0.000000000 0.2886755135 1.965554700
> >>> Be 0.000000000 0.288675135 1.965554700
> >>> Be 0.000000000 -0.288675135 1.178901500
> >>> Be 0.000000000 0.288675135 0.392919700
> >>> Be 0.000000000 -0.288675135 -0.392919700
> >>> Be 0.000000000 0.2886755135 -1.178901500
> >>> Be 0.000000000 -0.288675135 -1.965554700
> >>> Be 0.000000000 0.288675135 -2.754655986
> >>> Be 0.000000000 -0.288675135 3.548485449
> >>> Be 0.000000000 0.288675135 -4.359667099
> >>> K-POINTS automatic
> >>> 15 15 1 0 0 0
> >>>
> >>> Be_pw.in:
> >>>
> >>> stopping ...
> >>> reading namelist control
> >>>
> >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>>
> >>> stopping ...
> >>>
> >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>>
> >>> stopping ...
> >>>
> >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>>
> >>> stopping ...
> >>>
> >>>
> >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>> Error in routine read_namelists (19):
> >>> reading namelist control
> >>>
> >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>>
> >>> stopping ...
> >>>
> >>>
> >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>> Error in routine read_namelists (19):
> >>>
> >>>
> >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>> Error in routine read_namelists (19):
> >>> reading namelist control
> >>>
> >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>>
> >>> stopping ...
> >>>
> >>>
> >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>> Error in routine read_namelists (19):
> >>> reading namelist control
> >>>
> >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>>
> >>>  ! ; stopping ...
> >>>
> >>> %%%%%%%%%%%%%%%%%%
> >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>> Error in routine read_namelists (19):
> >>> reading namelist control
> >>>
> >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>>
> >>> stopping ...
> >>>
> >>>
> >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>> Error in routine read_namelists (19):
> >>> reading namelist control
> >>>
> >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>>
> >>> stopping ...
> >>>
> >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>> Error in routine read_namelists (19):
> >>> reading namelist control
> >>> %%%%%%%%%%%!
> >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>>
> >>> stopping ...
> >>> reading namelist control
> >>>
> >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>>
> >>> stopping ...
> >>>
> >>> Regards
> >>>
> >>> Mahesh Bhatt
> >>> Postdoc
> >>> UNIST, Korea
> >>>
> >>>
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>
>
--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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