[Pw_forum] convergence can't achieved with QE6.0.2 and 5.4.0
Paolo Giannozzi
p.giannozzi at gmail.com
Mon May 8 18:47:07 CEST 2017
Your input has a funny structure and it is hard to reach scf
convergence, but I do not see any strange behavior of forces:
$ grep -e ! -e 'Total force' serial.out
! total energy = -1753.52571619 Ry
Total force = 0.077437 Total SCF correction = 0.000580
! total energy = -1753.53131856 Ry
Total force = 0.067029 Total SCF correction = 0.000567
! total energy = -1753.53622856 Ry
Total force = 0.055912 Total SCF correction = 0.000118
! total energy = -1753.54179091 Ry
Total force = 0.043009 Total SCF correction = 0.000148
! total energy = -1753.54727199 Ry
Total force = 0.031778 Total SCF correction = 0.000146
! total energy = -1753.55057872 Ry
Total force = 0.036965 Total SCF correction = 0.000102
The attached calculation is done with today's development version on a
single processor:
Paolo
-------------- next part --------------
A non-text attachment was scrubbed...
Name: serial.out.gz
Type: application/x-gzip
Size: 33466 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170508/4d924dfb/attachment.bin>
More information about the users
mailing list