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

[Florian Altvater]

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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