Hello everybody,
I'm seeking advice to fasten nscf convergence (or make it possible).
I'm using qe 6.8 to study Mg3Sb2 / Mg3Bi2 solid solutions, as first
step I'm starting with a Mg3Sb2 2x2x2 supercell (40 atoms) to compare
with simple Mg3Sb2 cell (5 atoms).
The calculation track is scf --> nscf --> fs.
For the simple cell it runs smoothly (and I'm confident it is okay as
I compared with a colleague of mine relatively expert in DFT, not qe).
For the supercell the scf converges in around 1 day of CPU time, but
the nscf does not converge in ~ 12 days of CPU time - say 23 hours
with 4 nodes, 6 tasks, 6 cpu-per-task, npool=24, are not sufficient to
reach convergence.
I attach the .in files for both scf and nscf, as well as the nscf out
file. There are several eigenvalues not converged but I am not sure if
this is the cause of the long time required for convergence (I've read
in the forum this can be often regarded as a warning).
So, since I have limited computational resources, before making many
trial-and-error attempts I would seek hints and advices to understand
if it is only a matter of make a more intensive calculation (I've read
the restart mode is not recommended for nscf so I should ask for more
nodes), or to improve the input file in an aware way.
Sorry if this is a time waste for you, and thanks in advance for any support,
Patrizio
--
Patrizio Graziosi, PhD
Research Scientist
CNR - ISMN
Institute for the Study of Nanostructured Materials
&control
prefix='Mg3Sb2_2',
pseudo_dir = './',
outdir='./'
wf_collect=.true.
etot_conv_thr = 1.0d-8,
/
&system
ibrav= 4,
celldm(1) = 17.2721,
celldm(3) = 1.5818114,
nat= 40,
ntyp= 2,
ecutwfc = 100.0,
ecutrho = 1200.0,
noncolin = .true.,
lspinorb = .true.,
nbnd = 340,
/
&electrons
conv_thr = 1.0d-6,
mixing_beta = 0.3,
/
ATOMIC_SPECIES
Mg 24.305 Mg_rel_uspp.UPF
Sb 121.76 Sb_rel_uspp.UPF
ATOMIC_POSITIONS crystal
Mg 0 0 0
Mg 0.16667 0.33333 0.18398
Mg 0.33333 0.16667 0.31602
Sb 0.16667 0.33333 0.38726
Sb 0.33333 0.16667 0.11274
Mg 0.5 0 0
Mg 0.66667 0.33333 0.18398
Mg 0.83333 0.16667 0.31602
Sb 0.66667 0.33333 0.38726
Sb 0.83333 0.16667 0.11274
Mg 0 0.5 0
Mg 0.16667 0.83333 0.18398
Mg 0.33333 0.66667 0.31602
Sb 0.16667 0.83333 0.38726
Sb 0.33333 0.66667 0.11274
Mg 0.5 0.5 0
Mg 0.66667 0.83333 0.18398
Mg 0.83333 0.66667 0.31602
Sb 0.66667 0.83333 0.38726
Sb 0.83333 0.66667 0.11274
Mg 0 0 0.5
Mg 0.16667 0.33333 0.68398
Mg 0.33333 0.16667 0.81602
Sb 0.16667 0.33333 0.88726
Sb 0.33333 0.16667 0.61274
Mg 0.5 0 0.5
Mg 0.66667 0.33333 0.68398
Mg 0.83333 0.16667 0.81602
Sb 0.66667 0.33333 0.88726
Sb 0.83333 0.16667 0.61274
Mg 0 0.5 0.5
Mg 0.16667 0.83333 0.68398
Mg 0.33333 0.66667 0.81602
Sb 0.16667 0.83333 0.88726
Sb 0.33333 0.66667 0.61274
Mg 0.5 0.5 0.5
Mg 0.66667 0.83333 0.68398
Mg 0.83333 0.66667 0.81602
Sb 0.66667 0.83333 0.88726
Sb 0.83333 0.66667 0.61274
K_POINTS automatic
9 9 6 0 0 0
Program PWSCF v.6.8 starts on 18Oct2021 at 11:37:16
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org";,
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 144 processor cores
Number of MPI processes: 24
Threads/MPI process: 6
MPI processes distributed on 4 nodes
K-points division: npool = 24
3025469 MiB available memory on the printing compute node when the environment starts
Reading input from nscf2.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) = 4
Atomic positions and unit cell read from directory:
./Mg3Sb2_2.save/
Atomic positions from file used, from input discarded
file Mg_rel_uspp.UPF: wavefunction(s) 2P 2P renormalized
file Sb_rel_uspp.UPF: wavefunction(s) 5S renormalized
Found symmetry operation: I + ( -0.5000 0.0000 0.0000)
This is a supercell, fractional translations are disabled
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 28777 8209 2173 6243793 953357 128969
Using Slab Decomposition
bravais-lattice index = 4
lattice parameter (alat) = 17.2721 a.u.
unit-cell volume = 7058.6356 (a.u.)^3
number of atoms/cell = 40
number of atomic types = 2
number of electrons = 320.00
number of Kohn-Sham states= 340
kinetic-energy cutoff = 100.0000 Ry
charge density cutoff = 1400.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 17.272100 celldm(2)= 0.000000 celldm(3)= 1.581811
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 1.581811 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 0.000000 0.632187 )
PseudoPot. # 1 for Mg read from file:
./Mg_rel_uspp.UPF
MD5 check sum: 84f0c7665811ab7c676d540e39ae9a52
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1129 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Sb read from file:
./Sb_rel_uspp.UPF
MD5 check sum: c1afc134568783a62b80e43a202109b2
Pseudo is Ultrasoft + core correction, Zval = 5.0
Generated using "atomic" code by A. Dal Corso v.6.2.2
Using radial grid of 1243 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Mg 10.00 24.30500 Mg( 1.00)
Sb 5.00 121.76000 Sb( 1.00)
4 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Mg tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Mg tau( 2) = ( 0.0000050 0.2886722 0.2910217 )
3 Mg tau( 3) = ( 0.2499950 0.1443405 0.4998840 )
4 Sb tau( 4) = ( 0.0000050 0.2886722 0.6125723 )
5 Sb tau( 5) = ( 0.2499950 0.1443405 0.1783334 )
6 Mg tau( 6) = ( 0.5000000 0.0000000 0.0000000 )
7 Mg tau( 7) = ( 0.5000050 0.2886722 0.2910217 )
8 Mg tau( 8) = ( 0.7499950 0.1443405 0.4998840 )
9 Sb tau( 9) = ( 0.5000050 0.2886722 0.6125723 )
10 Sb tau( 10) = ( 0.7499950 0.1443405 0.1783334 )
11 Mg tau( 11) = ( -0.2500000 0.4330127 0.0000000 )
12 Mg tau( 12) = ( -0.2499950 0.7216849 0.2910217 )
13 Mg tau( 13) = ( -0.0000050 0.5773532 0.4998840 )
14 Sb tau( 14) = ( -0.2499950 0.7216849 0.6125723 )
15 Sb tau( 15) = ( -0.0000050 0.5773532 0.1783334 )
16 Mg tau( 16) = ( 0.2500000 0.4330127 0.0000000 )
17 Mg tau( 17) = ( 0.2500050 0.7216849 0.2910217 )
18 Mg tau( 18) = ( 0.4999950 0.5773532 0.4998840 )
19 Sb tau( 19) = ( 0.2500050 0.7216849 0.6125723 )
20 Sb tau( 20) = ( 0.4999950 0.5773532 0.1783334 )
21 Mg tau( 21) = ( 0.0000000 0.0000000 0.7909057 )
22 Mg tau( 22) = ( 0.0000050 0.2886722 1.0819274 )
23 Mg tau( 23) = ( 0.2499950 0.1443405 1.2907897 )
24 Sb tau( 24) = ( 0.0000050 0.2886722 1.4034780 )
25 Sb tau( 25) = ( 0.2499950 0.1443405 0.9692391 )
26 Mg tau( 26) = ( 0.5000000 0.0000000 0.7909057 )
27 Mg tau( 27) = ( 0.5000050 0.2886722 1.0819274 )
28 Mg tau( 28) = ( 0.7499950 0.1443405 1.2907897 )
29 Sb tau( 29) = ( 0.5000050 0.2886722 1.4034780 )
30 Sb tau( 30) = ( 0.7499950 0.1443405 0.9692391 )
31 Mg tau( 31) = ( -0.2500000 0.4330127 0.7909057 )
32 Mg tau( 32) = ( -0.2499950 0.7216849 1.0819274 )
33 Mg tau( 33) = ( -0.0000050 0.5773532 1.2907897 )
34 Sb tau( 34) = ( -0.2499950 0.7216849 1.4034780 )
35 Sb tau( 35) = ( -0.0000050 0.5773532 0.9692391 )
36 Mg tau( 36) = ( 0.2500000 0.4330127 0.7909057 )
37 Mg tau( 37) = ( 0.2500050 0.7216849 1.0819274 )
38 Mg tau( 38) = ( 0.4999950 0.5773532 1.2907897 )
39 Sb tau( 39) = ( 0.2500050 0.7216849 1.4034780 )
40 Sb tau( 40) = ( 0.4999950 0.5773532 0.9692391 )
number of k points= 16054 (tetrahedron method)
Number of k-points >= 100: set verbosity='high' to print them.
Dense grid: 6243793 G-vectors FFT dimensions: ( 216, 216, 360)
Smooth grid: 953357 G-vectors FFT dimensions: ( 120, 120, 180)
Estimated max dynamical RAM per process > 10.50 GB
Estimated total dynamical RAM > 252.08 GB
The potential is recalculated from file :
./Mg3Sb2_2.save/charge-density
Starting wfcs are 368 randomized atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
c_bands: 4 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 7 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 2 eigenvalues not converged
&control
prefix='Mg3Sb2_2',
pseudo_dir = './',
outdir='./'
wf_collect=.true.
etot_conv_thr = 1.0d-8,
calculation = 'nscf',
occupations = 'tetrahedra',
/
&system
ibrav= 4,
celldm(1) = 17.2721,
celldm(3) = 1.5818114,
nat= 40,
ntyp= 2,
ecutwfc = 100.0,
ecutrho = 1400.0,
noncolin = .true.,
lspinorb = .true.,
nbnd = 340,
/
&electrons
conv_thr = 1.0d-6,
mixing_beta = 0.3,
/
ATOMIC_SPECIES
Mg 24.305 Mg_rel_uspp.UPF
Sb 121.76 Sb_rel_uspp.UPF
ATOMIC_POSITIONS crystal
Mg 0 0 0
Mg 0.16667 0.33333 0.18398
Mg 0.33333 0.16667 0.31602
Sb 0.16667 0.33333 0.38726
Sb 0.33333 0.16667 0.11274
Mg 0.5 0 0
Mg 0.66667 0.33333 0.18398
Mg 0.83333 0.16667 0.31602
Sb 0.66667 0.33333 0.38726
Sb 0.83333 0.16667 0.11274
Mg 0 0.5 0
Mg 0.16667 0.83333 0.18398
Mg 0.33333 0.66667 0.31602
Sb 0.16667 0.83333 0.38726
Sb 0.33333 0.66667 0.11274
Mg 0.5 0.5 0
Mg 0.66667 0.83333 0.18398
Mg 0.83333 0.66667 0.31602
Sb 0.66667 0.83333 0.38726
Sb 0.83333 0.66667 0.11274
Mg 0 0 0.5
Mg 0.16667 0.33333 0.68398
Mg 0.33333 0.16667 0.81602
Sb 0.16667 0.33333 0.88726
Sb 0.33333 0.16667 0.61274
Mg 0.5 0 0.5
Mg 0.66667 0.33333 0.68398
Mg 0.83333 0.16667 0.81602
Sb 0.66667 0.33333 0.88726
Sb 0.83333 0.16667 0.61274
Mg 0 0.5 0.5
Mg 0.16667 0.83333 0.68398
Mg 0.33333 0.66667 0.81602
Sb 0.16667 0.83333 0.88726
Sb 0.33333 0.66667 0.61274
Mg 0.5 0.5 0.5
Mg 0.66667 0.83333 0.68398
Mg 0.83333 0.66667 0.81602
Sb 0.66667 0.83333 0.88726
Sb 0.83333 0.66667 0.61274
K_POINTS automatic
45 45 31 0 0 0
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