Dear PWSCF users,<br>
I am now running a calculation of
insulators in an external electric field. From the example31, I need to
first run a self-consistent calculation and then run another
self-consistent calculation with 'lelfield' option turning on. In the
README file, it says that 'startingwfc' should be 'file' because 'a
copy of the wavefunctions is read from the disk'. <br>
However, whenever I set 'startingwfc' to
'file', I got the CRASH which reads: 'error in zgefa'. I believe that
is because the wavefuction is NOT properly read in. And if I set
'startingwfc' to 'atomic', the code runs smoothly. <br>
I want to ask: 1) whether it is
necessary to set 'startingwfc' to 'file'? 2) if it is necesary, how to
collect the wave functions corrrectly in the previous run?<br>
Thank you very much.<br>
<br>
Hanghui<br>
Department of Physics,<br>
Yale University<br>