Hi Akash,
I noticed multiple issues with your input file:
* etot_conv_thr = 1.0d-06 is too strict for a structural relaxation
and is set equal to the SCF convergence threshold. You can relax this
criterion to the default value (around (10^{-4}) Ry), or at most
(10^{-5}) Ry. I suggest trying (10^{-4}) first.
*
Is your system an insulator? If not, you should change
occupations = 'fixed'
to
occupations = 'smearing'
and choose an appropriate smearing scheme and width. * Do not mix
different types of pseudopotentials. Use either all PAW or all ultrasoft
pseudopotentials from the same library to ensure consistency and
reliable results.
Make these changes and see if you still encounter any errors.
Best,
Amrendra
SRF, HBNI-RRCAT
On 2026-08-29 10:43, Akash Saxena via users wrote:
Dear all users,etot_conv_thr = 1.0000000000d-06
Warm Greetings!
I have been calculating the formation energy for the double-cation
perovskite system, FA(1-x)Cs(x)PbI3. I have taken x to be 0.125, 0.25,
0.375, 0.5, 0.625, 0.75, 0.875, and 1.
Out of these compositions, x=0.75 variable-cell relaxation calculation
is not converging. I am sharing my input file below:-
&CONTROL
calculation = 'vc-relax'
etot_conv_thr = 1.0000000000d-06
forc_conv_thr = 1.0000000000d-03
prefix = 'facspbi3'
tprnfor = .true.
tstress = .true.
nstep = 200
verbosity = 'high'
pseudo_dir = '/home/pmlab/akashsaxena/fapi/facspbi3/pseudopot'
outdir = '/home/pmlab/akashsaxena/fapi/facspbi3/0.75/lda/outdir_1'
/
&SYSTEM
degauss = 2.0000000000d-02
ecutwfc = 6.0000000000d+01
ibrav = 0
nat = 54
nosym = .false.
ntyp = 6
occupations = 'fixed'
smearing = 'gaussian'
/
&ELECTRONS
conv_thr = 1.0000000000d-06
electron_maxstep = 200
diagonalization = 'cg'
/
&IONS
ion_dynamics = 'bfgs'
/
&CELL
cell_dynamics = 'bfgs'
/
ATOMIC_SPECIES
Cs 132.905 Cs_pbe_v1.uspp.F.UPF
C 12.0107 C.pbe-n-kjpaw_psl.1.0.0.UPF
H 1.00794 H.pbe-rrkjus_psl.1.0.0.UPF
I 126.90447 I.pbe-n-kjpaw_psl.0.2.UPF
N 14.0067 N.pbe-n-radius_5.UPF
Pb 207.2 Pb.pbe-dn-kjpaw_psl.0.2.2.UPF
ATOMIC_POSITIONS crystal
H 0.7500000000 0.3734180000 0.7500000000
H 0.7500000000 0.8734180000 0.2500000000
H 0.9020890000 0.2876760000 0.7500000000
H 0.9020890000 0.7876760000 0.2500000000
H 0.8486280000 0.1624660000 0.7500000000
H 0.8486280000 0.6624660000 0.2500000000
H 0.6513720000 0.1624660000 0.7500000000
H 0.6513720000 0.6624660000 0.2500000000
H 0.5979110000 0.2876760000 0.7500000000
H 0.5979110000 0.7876760000 0.2500000000
Pb 0.0000000000 0.4927880000 0.0000000000
Pb 0.0000000000 0.4927880000 0.5000000000
Pb 0.0000000000 0.9927880000 0.0000000000
Pb 0.0000000000 0.9927880000 0.5000000000
Pb 0.5000000000 0.4927880000 0.0000000000
Pb 0.5000000000 0.4927880000 0.5000000000
Pb 0.5000000000 0.9927880000 0.0000000000
Pb 0.5000000000 0.9927880000 0.5000000000
C 0.7500000000 0.2881400000 0.7500000000
C 0.7500000000 0.7881400000 0.2500000000
I 0.2500000000 0.4986690000 0.0000000000
I 0.2500000000 0.4986690000 0.5000000000
I 0.2500000000 0.9986690000 0.0000000000
I 0.2500000000 0.9986690000 0.5000000000
I 0.7500000000 0.4986690000 0.0000000000
I 0.7500000000 0.4986690000 0.5000000000
I 0.7500000000 0.9986690000 0.0000000000
I 0.7500000000 0.9986690000 0.5000000000
I 0.0000000000 0.2420610000 0.0000000000
I 0.0000000000 0.2420610000 0.5000000000
I 0.0000000000 0.7420610000 0.0000000000
I 0.0000000000 0.7420610000 0.5000000000
I 0.5000000000 0.2420610000 0.0000000000
I 0.5000000000 0.2420610000 0.5000000000
I 0.5000000000 0.7420610000 0.0000000000
I 0.5000000000 0.7420610000 0.5000000000
I 0.0000000000 0.4848850000 0.2500000000
I 0.0000000000 0.4848850000 0.7500000000
I 0.0000000000 0.9848850000 0.2500000000
I 0.0000000000 0.9848850000 0.7500000000
I 0.5000000000 0.4848850000 0.2500000000
I 0.5000000000 0.4848850000 0.7500000000
I 0.5000000000 0.9848850000 0.2500000000
I 0.5000000000 0.9848850000 0.7500000000
N 0.8388620000 0.2415790000 0.7500000000
N 0.8388620000 0.7415790000 0.2500000000
N 0.6611370000 0.2415790000 0.7500000000
N 0.6611370000 0.7415790000 0.2500000000
Cs 0.2500010000 0.7845050000 0.7500000000
Cs 0.7500000000 0.2881400000 0.2500000000
Cs 0.2500000000 0.2881400000 0.2500000000
Cs 0.7500000000 0.7881400000 0.7500000000
Cs 0.2500000000 0.2881400000 0.7500000000
Cs 0.2500000000 0.7881400000 0.2500000000
K_POINTS automatic
3 3 3 0 0 0
CELL_PARAMETERS angstrom
13.1578080000 0.0000000000 0.0000000000
0.0000000000 12.7973780000 0.0000000000
0.0000000000 0.0000000000 13.1185190000
In the output file, a large value for " negative_rho " is repeatedly
reported, following which the program reports that the eigenvalues have
not converged. I have attached a screenshot of the end of the output
file to this email.
Could anyone suggest where I am going wrong in the input file?
Regards
Akash, Ph.D. Scholar, IIT Bombay.
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_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
