Dear Sidra
If you want to optimize the lattice constant of cubic SrtiO3 it would be
better to do it for the simple 5 atom cubic cell, using a 2X2X2
supercell and constraining the system to remain cubic (cell_dofree =
'ibrav') may cause troubles.
best wishes Pietro
Il 6/18/2021 8:58 AM, Sidrah Younus Khan ha scritto:
Dear QE users,
I have 3 questions.As i have just started the calculations so i have a
lot of questions
1)I am using v-c relax calculations for my system of strontium
titanate. I am using 16 processors on my personal computer PC, but the
system does not converge even after 12 hours. I am unable to detect
the problem in the input & output file as some errors are coming. I
tried to change potentials and also the mixing -beta from 0.6-0.7.
2) Secondly, I need a pseudopotential
-Ti.pbesol-spn-rrkjus_psl.1.0.0.upf , if somebody could lead me to
that. as i am unable to find it
3) Is there any way to check the band and spin orbit coupling
change with temperature , as far as I know the band structure
calculations are working on 0K, i need to check the temperature
variation effect on band structure and spin orbit coupling.
I am attaching my input file and some errors of output.
&CONTROL
calculation = 'vc-relax',
restart_mode = 'from_scratch',
wf_collect = .true.,
nstep = 500
pseudo_dir = " . "
prefix = 'srTio3relax'
outdir = './tmp'
etot_conv_thr = 1.0d-6
forc_conv_thr = 1.0d-3
verbosity = 'high'
/
&SYSTEM
ibrav = 1,
celldm(1) = 14.78052,
nat = 40,
ntyp = 3,
ecutwfc = 40.D0,
ecutrho = 320.D0,
occupations = 'smearing',
smearing = 'gauss',
degauss = 0.01
/
&ELECTRONS
diagonalization = 'david',
conv_thr = 1.0d-10
mixing_beta = 0.6
/
&ions
/
&cell
cell_dofree='ibrav'
/
K_POINTS {automatic}
4 4 4 0 0 0
ATOMIC_SPECIES
Sr 87.62000 Sr.pbe-spn-rrkjus_psl.1.0.0.UPF
Ti 47.86700 Tl.pbe-dn-rrkjus_psl.1.0.0.UPF
O 15.99940 O.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {angstrom}
Sr 0.000000 0.000000 0.000000
Sr 0.000000 0.000000 3.945130
Sr 0.000000 3.945130 0.000000
Sr 0.000000 3.945130 3.945130
Sr 3.945130 0.000000 0.000000
Sr 3.945130 0.000000 3.945130
Sr 3.945130 3.945130 0.000000
Sr 3.945130 3.945130 3.945130
Ti 1.972565 1.972565 1.972565
Ti 1.972565 1.972565 5.917695
Ti 1.972565 5.917695 1.972565
Ti 1.972565 5.917695 5.917695
Ti 5.917695 1.972565 1.972565
Ti 5.917695 1.972565 5.917695
Ti 5.917695 5.917695 1.972565
Ti 5.917695 5.917695 5.917695
O 1.972565 0.000000 1.972565
O 1.972565 0.000000 5.917695
O 1.972565 3.945130 1.972565
O 1.972565 3.945130 5.917695
O 5.917695 0.000000 1.972565
O 5.917695 0.000000 5.917695
O 5.917695 3.945130 1.972565
O 5.917695 3.945130 5.917695
O 1.972565 1.972565 0.000000
O 1.972565 1.972565 3.945130
O 1.972565 5.917695 0.000000
O 1.972565 5.917695 3.945130
O 5.917695 1.972565 0.000000
O 5.917695 1.972565 3.945130
O 5.917695 5.917695 0.000000
O 5.917695 5.917695 3.945130
O 0.000000 1.972565 1.972565
O 0.000000 1.972565 5.917695
O 0.000000 5.917695 1.972565
O 0.000000 5.917695 5.917695
O 3.945130 1.972565 1.972565
O 3.945130 1.972565 5.917695
O 3.945130 5.917695 1.972565
O 3.945130 5.917695 5.917695
_Output errors:_
_
_
_1)_CASE: enthalpy_new < enthalpy_old
2) Check: negative core charge= -0.000006
_3)_WARNING: bfgs curvature condition failed, Theta= 0.977
4) Total force = 0.364085 Total SCF correction = 0.000016
5)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 395 197 54 23717 8376 1222
Max 397 199 55 23719 8381 1227
Sum 6333 3157 877 379485 134059 19597
http://www.quantum-espresso.org/quote
<http://www.quantum-espresso.org/quote>
Parallel version (MPI), running on 16 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 16
Reading input from sr.vc_relax.in <http://sr.vc_relax.in>
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file Tl.pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s)
6S 5D renormalized
Subspace diagonalization in iterative solution of the eigenvalue
problem:
one sub-group per band group will be used
ELPA distributed-memory algorithm (size of sub-group: 2* 2 procs)
_
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_
_
_Thanks_
_Best Regards_
_Sidra Younus_
_American university of Sharjah-UAE_
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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
