[QE-users] Problems restarting cp.x from pw.x run

[Christoph Wolf]

Dear all,

Thanks to the help of Giuseppe and Paolo (here:
https://www.mail-archive.com/users@lists.quantum-espresso.org/msg40236.html)
I managed to converge a cp calculation, but when attempting to restart cp.x
from pw.x the cp code complaints that it cannot find the wave function .dat
file;

As far as I understand the following enables restarting from pw.x:

pw.in :  prefix = "cp_91" starting "from_scratch"
cp.in: ndr=91, ndw=92, starting using "reset_counters"

cp.x then complains:  cannot open restart file tmp/cp_91.save/wfc1 for
reading

a quick check of the folder shows that these do exist

ls tmp/cp_91.save/
total 1.2G
-rw-rw-r-- 1 1001 1002  42K Mar 16 13:25 data-file-schema.xml
-rw-rw-r-- 1 1001 1002  88K Mar 16 13:25 N_ONCV_PBE-1.0.upf
-rw-rw-r-- 1 1001 1002 113K Mar 16 13:25 H_ONCV_PBE_sr.upf
-rw-rw-r-- 1 1001 1002 275K Mar 16 13:25 Fe_ONCV_PBE_sr.upf
-rw-rw-r-- 1 1001 1002 177K Mar 16 13:25 C_ONCV_PBE_sr.upf
-rw-rw-r-- 1 1001 1002 116M Mar 16 13:25 charge-density.dat
-rw-rw-r-- 1 1001 1002 536M Mar 16 13:26 wfcup1.dat
-rw-rw-r-- 1 1001 1002 536M Mar 16 13:26 wfcdw1.dat

Is it possible that restarting only works for non-polarized pw.x calcs or
am I missing a switch?

Copying the wfc1up.dat to wfc1.dat and wfc1dw.dat to wfc2.dat does not
work, as pw.x complains that some bands are not read from file:


     Error in routine pw_restart - read_collected_wfc (1):
     The number of bands for this run is    35, but only    33 bands were
read from file

Does anyone know how to make this work?

I attached an example of the run file just in case I am messing up some
variables..

Thanks you all for your help and assistance!

Best,
Chris
Best,
Chrs

--
IBS Center for Quantum Nanoscience
Seoul, South Korea
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