[Pw_forum] xml data file not found

[Pietro Delugas]

Hello Punit

In you are input, in the control section,  you are setting restart_mode 
variable to "restart", which assumes that you had run a first 
calculation and this new one should  restart upon the previous results.  
For this reason the program tries to read the the older calculation data 
from a file written on exit. It might be that you first calculation 
terminated too abruptly and before it had any occasion to print out any 
restart data, in that case you have to restart from scratch.

If this case as well as in the case that this is actually your starting 
calculation you should set the restart_mode to "from_scratch" and 
everything should work fine.

You can find clearer info about this at this link 
<http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html>.

best regards  - Pietro


On 16/11/2017 12:27, Punit Kumar wrote:
> Hello QE users
>
> I have recently started working on quantum espresso. I have installed 
> QE 6.2 and after installation I have tried to do structure 
> optimization of bukl Ni crystal and I have got the following error
>
> Program PWSCF v.6.2 (svn rev. 13949:13950) starts on 16Nov2017 at 
> 16:20:50
>
>      This program is part of the open-source Quantum ESPRESSO suite
>      for quantum simulation of materials; please cite
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
>           URL http://www.quantum-espresso.org",
>      in publications or presentations arising from this work. More 
> details at
> http://www.quantum-espresso.org/quote
>
>      Parallel version (MPI), running on     1 processors
>
>      MPI processes distributed on     1 nodes
>      Waiting for input...
>      Reading input from standard input
>
>      Current dimensions of program PWSCF are:
>      Max number of different atomic species (ntypx) = 10
>      Max number of k-points (npk) =  40000
>      Max angular momentum in pseudopotentials (lmaxx) = 3
>
>      Atomic positions and unit cell read from directory:
> /home/punit/Documents/7th_semester-june17-dec17/QE_examples/ni_fcc.save/
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine pw_readschemafile (1):
>      xml data file not found
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
> Since I am new to this field, I am not able to figure out this 
> problem. Any help regarding this error is highly appreciated. I have 
> also attached my input file.
>
> With Regards
> Punit
> IIT Bombay
>
>
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> Pw_forum at pwscf.org
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