[QE-users] Convergence problem in vc-relax
Iurii TIMROV
iurii.timrov at epfl.ch
Tue Jul 12 17:48:51 CEST 2022
Dear Ali,
Please check how to make posts on this forum (affiliation, QE version etc.): https://www.quantum-espresso.org/users-forum/
The cutoff and MV broadening are too low - try to use the parameters suggested by the QE input generator: https://www.materialscloud.org/work/tools/qeinputgenerator
Also note what are the pseudopotentials suggested by the tool above.
Remember that Hubbard U is not transferable between VASP and QE because the Hubbard projectors are different as well as pseudos - more here http://theossrv1.epfl.ch/Main/DFTHubbard
HTH
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Ali Jaberi <ali.jaberi at mail.mcgill.ca>
Sent: Tuesday, July 12, 2022 5:39:47 PM
To: users at lists.quantum-espresso.org
Subject: [QE-users] Convergence problem in vc-relax
Hi,
I am trying to relax the structure for Li(Ni1/3Mn1/3Co1/3)O2. I could relax the structure with VASP but not with Quantum ESPRESSO. I have tried changing so many parameters but could not get any result so end up posting my problem here.
Here is my input file:
-----------------------------------------------------------------------------------------
&control
calculation='vc-relax'
nstep = 500,
restart_mode = 'from_scratch' ,
pseudo_dir = '....' ,
outdir = './outdir'
prefix = 'NMC',
verbosity ='high' ,
tprnfor = .true.
etot_conv_thr= 1.0D-3
forc_conv_thr = 1.0D-2
/
&system
ibrav = 0,
nat =36,
ntyp =5,
ecutwfc = 34 ,
ecutrho = 380,
occupations ='smearing',
smearing='mv',
degauss=0.001,
nspin = 2,
starting_magnetization(2)=0.7,
starting_magnetization(3)=0.7,
starting_magnetization(4)=0.7,
lda_plus_u = .true.
Hubbard_U(2)=4.84,
Hubbard_U(3)=5.0,
Hubbard_U(4)=5.96,
/
&electrons
electron_maxstep = 700
conv_thr = 1.0d-4,
mixing_beta = 0.3,
diagonalization = 'david',
/
&IONS
ion_dynamics = "bfgs",
/
&CELL
cell_dynamics = 'bfgs'
press_conv_thr = 0.9
/
ATOMIC_SPECIES
Li 6.940 Li.pbe-sl-rrkjus_psl.1.0.0.UPF
Mn 54.938 Mn.pbe-spn-rrkjus_psl.0.3.1.UPF
Co 58.933 Co.pbe-spn-rrkjus_psl.0.3.1.UPF
Ni 58.693 Ni.pbe-spn-rrkjus_psl.1.0.0.UPF
O 15.999 O.pbe-n-rrkjus_psl.1.0.0.UPF
CELL_PARAMETERS angstrom
4.92404724 0.00000000 0.00000000
-2.46202362 4.26435000 0.00000000
0.00000000 0.00000000 14.14560000
ATOMIC_POSITIONS angstrom
Co -0.81985389 4.26292856 11.78328480
Co 0.82231591 1.42144999 2.34816960
Co 2.46202362 4.26435000 7.07280000
Li 0.00000000 0.00000000 0.00000000
Li -0.81985389 4.26292856 4.71048480
Li 0.82231591 1.42144999 9.42096960
Li -0.00000003 2.84290001 0.00000000
Li 1.64216978 2.84147854 4.71048480
Li 3.28433951 0.00000000 9.42096960
Li 2.46202364 1.42144999 0.00000000
Li -0.81985387 1.42002855 4.71048480
Li -1.63970776 2.84290001 9.42096960
Mn -0.00000003 2.84290001 7.07280000
Mn 1.64216978 2.84147854 11.78328480
Mn 3.28433951 0.00000000 2.34816960
Ni 2.46202364 1.42144999 7.07280000
Ni -0.81985387 1.42002855 11.78328480
Ni -1.63970776 2.84290001 2.34816960
O 0.00000000 0.00000000 3.38910187
O 0.00000000 0.00000000 10.75649813
O -0.81985389 4.26292856 8.09958667
O -0.81985389 4.26292856 1.32138293
O 0.82231591 1.42144999 12.81007147
O 0.82231591 1.42144999 6.03186773
O -0.00000003 2.84290001 3.38910187
O -0.00000003 2.84290001 10.75649813
O 1.64216978 2.84147854 8.09958667
O 1.64216978 2.84147854 1.32138293
O 3.28433951 0.00000000 12.81007147
O 3.28433951 0.00000000 6.03186773
O 2.46202364 1.42144999 3.38910187
O 2.46202364 1.42144999 10.75649813
O -0.81985387 1.42002855 8.09958667
O -0.81985387 1.42002855 1.32138293
O -1.63970776 2.84290001 12.81007147
O -1.63970776 2.84290001 6.03186773
K_POINTS automatic
4 4 4 0 0 0
-----------------------------------------------------------------------------------------
Ther pressures I got for this relaxation are very high at each step!!!
total stress (Ry/bohr**3) (kbar) P= -23972.31
total stress (Ry/bohr**3) (kbar) P= -26659.21
total stress (Ry/bohr**3) (kbar) P= -24871.74
total stress (Ry/bohr**3) (kbar) P= -24165.07
total stress (Ry/bohr**3) (kbar) P= -24040.51
total stress (Ry/bohr**3) (kbar) P= -23928.12
total stress (Ry/bohr**3) (kbar) P= -23974.47
total stress (Ry/bohr**3) (kbar) P= -24023.37
total stress (Ry/bohr**3) (kbar) P= -24016.41
total stress (Ry/bohr**3) (kbar) P= -24102.96
total stress (Ry/bohr**3) (kbar) P= -24097.08
total stress (Ry/bohr**3) (kbar) P= -24080.78
total stress (Ry/bohr**3) (kbar) P= -26559.80
total stress (Ry/bohr**3) (kbar) P= -24814.82
total stress (Ry/bohr**3) (kbar) P= -24024.82
This is exactly the structure VASP could converge so there should be a problem in the parameters or the algorithm. I really appreciate it if anyone could help me with this.
Best.
Ali Jaberi
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