[Pw_forum] calculation does not converge
lung Fermin
ferminlung at gmail.com
Mon Oct 26 03:50:39 CET 2015
Dear all,
I want to calculate the phonon bands of a material with rhombohedral
structure using phonopy and QE as the force calculator. I first did a
vc-relaxation and obtain the following structure
==== vcrelax.out ===========
CELL_PARAMETERS (alat= 10.03700000)
0.483245254 -0.279001778 0.825350540
0.000000000 0.558003555 0.825350540
-0.483245254 -0.279001778 0.825350540
ATOMIC_POSITIONS (crystal)
Li 0.250000000 0.250000000 0.250000000
Li 0.750000000 0.750000000 0.750000000
Os 0.000000000 0.000000000 0.000000000
Os 0.500000000 0.500000000 0.500000000
O 0.623428459 0.876571541 0.250000000
O 0.376571541 0.123428459 0.750000000
O 0.876571541 0.250000000 0.623428459
O 0.123428459 0.750000000 0.376571541
O 0.250000000 0.623428459 0.876571541
O 0.750000000 0.376571541 0.123428459
End final coordinates
=============================
As phonopy requires the cell parameters to be in the Bohr unit. I
multiplied the above CELL_PARAMETERS by the lattice constant 10.037. Then
using phonopy, a 2x2x2 supercell is created. I tried to calculate the force
in QE for one of the displaced supercells but the calculation does not
converge even after 200 cycles. I also tried to reduce the mixing beta but
it didn't help. The following is the input file
===== 001.in ==================
&control
calculation='scf',
restart_mode='from_scratch',
prefix='001',
outdir = './tmp/',
pseudo_dir =
'/home/QE/espresso-5.1.2/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS/',
max_seconds = 172000
wf_collect = .false.
/
&system
nat = 80
ntyp = 3
ibrav = 0
ecutwfc =60
ecutrho=480
/
&electrons
mixing_beta=0.3D0,
conv_thr=1.D-8
electron_maxstep=200
/
&ions
/
&cell
/
K_POINTS AUTOMATIC
4 4 4 0 0 0
CELL_PARAMETERS bohr
9.7006599999999992 -5.6006799999999997 16.5680799999999984
0.0000000000000000 11.2013599999999993 16.5680799999999984
-9.7006599999999992 -5.6006799999999997 16.5680799999999984
ATOMIC_SPECIES
Li 6.94100 Li.pbe-s-rrkjus_psl.1.0.0.UPF
Os 190.23000 Os.pbe-spn-rrkjus_psl.1.0.0.UPF
O 15.99940 O.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Li 0.1260000353821472 0.1250000000000000 0.1250000000000000
Li 0.6249999999999999 0.1250000000000000 0.1250000000000000
Li 0.1250000000000000 0.6250000000000000 0.1250000000000000
Li 0.6250000000000000 0.6250000000000000 0.1250000000000000
Li 0.1249999999999999 0.1249999999999999 0.6250000000000000
Li 0.6249999999999999 0.1249999999999999 0.6250000000000000
Li 0.1249999999999999 0.6249999999999999 0.6250000000000000
Li 0.6249999999999998 0.6249999999999999 0.6249999999999999
Li 0.3749999999999999 0.3750000000000000 0.3750000000000000
Li 0.8749999999999999 0.3749999999999999 0.3750000000000000
Li 0.3749999999999999 0.8750000000000000 0.3749999999999999
Li 0.8749999999999999 0.8750000000000000 0.3750000000000000
Li 0.3749999999999998 0.3749999999999999 0.8749999999999999
Li 0.8749999999999998 0.3749999999999999 0.8750000000000000
Li 0.3749999999999998 0.8750000000000000 0.8750000000000000
Li 0.8749999999999998 0.8749999999999999 0.8749999999999999
Os 0.0000000000000000 0.0000000000000000 0.0000000000000000
Os 0.5000000000000000 -0.0000000000000000 -0.0000000000000000
Os -0.0000000000000000 0.5000000000000000 -0.0000000000000000
Os 0.5000000000000000 0.5000000000000000 -0.0000000000000000
Os 0.9999999999999999 0.9999999999999999 0.4999999999999999
Os 0.4999999999999999 0.9999999999999999 0.4999999999999999
Os 0.9999999999999999 0.4999999999999999 0.4999999999999999
Os 0.4999999999999999 0.5000000000000000 0.5000000000000000
Os 0.2499999999999999 0.2500000000000000 0.2500000000000000
Os 0.7499999999999999 0.2500000000000000 0.2500000000000000
Os 0.2499999999999999 0.7500000000000000 0.2500000000000000
Os 0.7500000000000000 0.7500000000000000 0.2500000000000000
Os 0.2499999999999998 0.2499999999999999 0.7499999999999999
Os 0.7499999999999999 0.2499999999999999 0.7500000000000000
Os 0.2499999999999998 0.7500000000000000 0.7499999999999999
Os 0.7499999999999999 0.7500000000000000 0.7500000000000000
O 0.3117142295000000 0.4382857705000000 0.1250000000000000
O 0.8117142294999999 0.4382857705000000 0.1250000000000000
O 0.3117142295000000 0.9382857705000002 0.1250000000000000
O 0.8117142294999999 0.9382857705000001 0.1250000000000000
O 0.3117142294999999 0.4382857704999999 0.6250000000000000
O 0.8117142294999998 0.4382857704999999 0.6250000000000000
O 0.3117142294999999 0.9382857705000001 0.6250000000000000
O 0.8117142294999999 0.9382857705000001 0.6250000000000001
O 0.1882857704999999 0.0617142295000000 0.3749999999999999
O 0.6882857704999999 0.0617142294999999 0.3750000000000000
O 0.1882857704999999 0.5617142295000001 0.3750000000000000
O 0.6882857704999999 0.5617142295000001 0.3750000000000000
O 0.1882857704999999 0.0617142294999999 0.8749999999999999
O 0.6882857704999998 0.0617142294999999 0.8749999999999999
O 0.1882857704999998 0.5617142294999999 0.8749999999999999
O 0.6882857704999998 0.5617142294999999 0.8749999999999999
O 0.4382857704999999 0.1250000000000000 0.3117142294999999
O 0.9382857704999999 0.1250000000000000 0.3117142294999999
O 0.4382857704999999 0.6250000000000000 0.3117142294999999
O 0.9382857705000001 0.6250000000000000 0.3117142295000000
O 0.4382857704999998 0.1249999999999999 0.8117142294999998
O 0.9382857704999998 0.1249999999999999 0.8117142294999998
O 0.4382857704999998 0.6249999999999999 0.8117142294999998
O 0.9382857704999999 0.6250000000000000 0.8117142294999999
O 0.0617142295000000 0.3750000000000000 0.1882857705000000
O 0.5617142294999999 0.3750000000000000 0.1882857705000000
O 0.0617142295000000 0.8750000000000000 0.1882857705000000
O 0.5617142294999999 0.8750000000000000 0.1882857704999999
O 0.0617142294999998 0.3749999999999999 0.6882857704999999
O 0.5617142294999999 0.3750000000000000 0.6882857705000001
O 0.0617142294999998 0.8750000000000000 0.6882857705000001
O 0.5617142294999998 0.8749999999999999 0.6882857704999999
O 0.1249999999999999 0.3117142295000000 0.4382857705000000
O 0.6249999999999999 0.3117142294999999 0.4382857705000000
O 0.1249999999999999 0.8117142294999998 0.4382857705000001
O 0.6249999999999999 0.8117142294999999 0.4382857704999999
O 0.1249999999999998 0.3117142294999999 0.9382857704999999
O 0.6249999999999998 0.3117142294999999 0.9382857704999999
O 0.1249999999999998 0.8117142294999998 0.9382857704999999
O 0.6249999999999998 0.8117142294999998 0.9382857704999999
O 0.3750000000000000 0.1882857705000000 0.0617142295000000
O 0.8750000000000000 0.1882857705000000 0.0617142295000001
O 0.3750000000000000 0.6882857705000001 0.0617142295000000
O 0.8750000000000000 0.6882857705000002 0.0617142295000001
O 0.3749999999999999 0.1882857705000000 0.5617142295000001
O 0.8749999999999999 0.1882857704999999 0.5617142295000001
O 0.3749999999999999 0.6882857705000001 0.5617142295000001
O 0.8749999999999999 0.6882857704999999 0.5617142294999999
========================================================
Would someone give me some suggestions?
Thanks in advance.
Best,
Fermin
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