[Pw_forum] What is wrong in input file: control?

[ashkan shekaari]

clean   "nstep = 2"   from &control , invalid for scf

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
>>>
>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>
>>>  &nbsp! ; 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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-- 
Best wishes
Ashkan Shekaari