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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