Dear Chris
scf convergence with cp.x actually used to be painfully slow! For this
reason, pw.x and cp.x should be interoperable, that is, you should be
able to restart a converged pw.x calculation with cp.x. Have a look
into the CPV/Restart_example/ directory, where restart details are
explained.
HTH
Giuseppe
Quoting Christoph Wolf <wolf.christoph@qns.science>:
Dear all,
I am trying to run an SCF calculation in cp.x (because I want to use the
spin contamination analysis of cp.x), however reaching convergence with
cp.x seems painfully slow - probably my fault as I am not familiar with
cp.x.
System is a spin polarized calculation for a molecule in a vacuum box. The
SCF calculation converges in 30 steps:
! total energy = -813.86536682 Ry
Harris-Foulkes estimate = -813.86536682 Ry
estimated scf accuracy < 1.3E-11 Ry
But the cp.x calculation is still running after 2000 steps
1997 0.000605472420187 0.0 0.00 -406.607110121158
1998 0.000604666115183 0.0 0.00 -406.607351342414
1999 0.000603861731893 0.0 0.00 -406.607592243454
...
(NB: the energy difference between CP and PW at this point is ~0.650182333
Ry)
I am running the cp.x calculation with
calculation = 'scf'
and electron_dynamics = 'damp
Is that the right way to do this? If yes, am I missing some critical
parameters for improving convergence?
I attached my input below - any help is much appreciated!
Best,
Chris
&CONTROL
calculation = "scf"
prefix = "fepc"
pseudo_dir = "/home/chwolf/Work/DFT/00_pseudo/"
outdir = "tmp"
wf_collect = .true
tprnfor = .true.
restart_mode = "from_scratch"
nstep = 2000
/
&SYSTEM
ibrav = 0
nat = 57
ntyp = 4
nspin = 2
occupations = "fixed"
ecutwfc = 60
ecutrho = 240
tot_magnetization=1
tot_charge=-1
starting_magnetization(1) = 0.5
starting_magnetization(2) = 0.0
starting_magnetization(3) = 0.0
starting_magnetization(4) = 0.0
nr1b=24, nr2b=24, nr3b=12
/
&ELECTRONS
conv_thr=1e-10
electron_maxstep = 350
electron_dynamics = 'damp'
/
CELL_PARAMETERS angstrom
29.47070000000000 0.00000000000000 0.00000000000000
0.00000000000000 29.47070000000000 0.00000000000000
0.00000000000000 0.00000000000000 15.000
ATOMIC_SPECIES
Fe 55.9330 Fe_ONCV_PBE_sr.upf
C 12.0107 C_ONCV_PBE_sr.upf
N 14.0067 N_ONCV_PBE-1.0.upf
H 1.0000 H_ONCV_PBE_sr.upf
ATOMIC_POSITIONS angstrom
...
..
--
IBS Center for Quantum Nanoscience
Seoul, South Korea
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.matti...@ism.cnr.it>
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