On 6/5/25 20:20, Marios Georgiou via users wrote:
If I use nmpi> 8 the system gets trapped in some unphysical high energy
state and doesn’t converge.
If I use nmpi<= 8 the calculation converges, and everything agrees with
the literature.
I would like to ask if what I am facing is a known issue, a bug, or
caused by an error in my input file?
maybe none of the above? I tried your job on 20 MPI (with the
development QE version) and it works, or at least, it seems so.
Sometimes magnetic systems have nasty convergence for no apparent reason.
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
Program PWSCF v.7.4.1 starts on 5Jun2025 at 22:33:51
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), running on 20 processors
MPI processes distributed on 1 nodes
24295 MiB available memory on the printing compute node when the
environment starts
Reading input from scf.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
Message from routine iosys:
BEWARE: force calculation with tetrahedra (not recommanded)
Message from routine iosys:
BEWARE: stress calculation with tetrahedra (not recommanded)
file Mn.pbe-spn-kjpaw_psl.0.3.1.UPF: wavefunction(s) 3P 3D renormalized
file Mn.pbe-spn-kjpaw_psl.0.3.1.UPF: wavefunction(s) 3P 3D renormalized
file Mn.pbe-spn-kjpaw_psl.0.3.1.UPF: wavefunction(s) 3P 3D renormalized
file Mn.pbe-spn-kjpaw_psl.0.3.1.UPF: wavefunction(s) 3P 3D renormalized
file Mn.pbe-spn-kjpaw_psl.0.3.1.UPF: wavefunction(s) 3P 3D renormalized
file Mn.pbe-spn-kjpaw_psl.0.3.1.UPF: wavefunction(s) 3P 3D renormalized
file Ge.pbe-dn-kjpaw_psl.0.2.2.UPF: wavefunction(s) 4P 3D renormalized
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
[opt_tetra] Optimized tetrahedron method is used.
R & G space division: proc/nbgrp/npool/nimage = 20
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 158 79 22 5816 2047 314
Max 160 80 23 5817 2049 317
Sum 3181 1585 451 116335 40971 6315
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 9.7846 a.u.
unit-cell volume = 654.6801 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 7
number of electrons = 118.00
number of Kohn-Sham states= 142
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 480.0000 Ry
scf convergence threshold = 1.0E-08
mixing beta = 0.4000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Noncollinear calculation without spin-orbit
celldm(1)= 9.784605 celldm(2)= 0.000000 celldm(3)= 0.000000
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 0.806991 )
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 1.239171 )
PseudoPot. # 1 for Mn read from file:
/home/giannozz/espresso/pseudo/Mn.pbe-spn-kjpaw_psl.0.3.1.UPF
MD5 check sum: ba19e6d7ccbc12830efad05ba8577d9c
Pseudo is Projector augmented-wave + core cor, Zval = 15.0
Generated using "atomic" code by A. Dal Corso v.6.2.2
Shape of augmentation charge: PSQ
Using radial grid of 1187 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Mn read from file:
/home/giannozz/espresso/pseudo/Mn.pbe-spn-kjpaw_psl.0.3.1.UPF
MD5 check sum: ba19e6d7ccbc12830efad05ba8577d9c
Pseudo is Projector augmented-wave + core cor, Zval = 15.0
Generated using "atomic" code by A. Dal Corso v.6.2.2
Shape of augmentation charge: PSQ
Using radial grid of 1187 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Mn read from file:
/home/giannozz/espresso/pseudo/Mn.pbe-spn-kjpaw_psl.0.3.1.UPF
MD5 check sum: ba19e6d7ccbc12830efad05ba8577d9c
Pseudo is Projector augmented-wave + core cor, Zval = 15.0
Generated using "atomic" code by A. Dal Corso v.6.2.2
Shape of augmentation charge: PSQ
Using radial grid of 1187 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 4 for Mn read from file:
/home/giannozz/espresso/pseudo/Mn.pbe-spn-kjpaw_psl.0.3.1.UPF
MD5 check sum: ba19e6d7ccbc12830efad05ba8577d9c
Pseudo is Projector augmented-wave + core cor, Zval = 15.0
Generated using "atomic" code by A. Dal Corso v.6.2.2
Shape of augmentation charge: PSQ
Using radial grid of 1187 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 5 for Mn read from file:
/home/giannozz/espresso/pseudo/Mn.pbe-spn-kjpaw_psl.0.3.1.UPF
MD5 check sum: ba19e6d7ccbc12830efad05ba8577d9c
Pseudo is Projector augmented-wave + core cor, Zval = 15.0
Generated using "atomic" code by A. Dal Corso v.6.2.2
Shape of augmentation charge: PSQ
Using radial grid of 1187 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 6 for Mn read from file:
/home/giannozz/espresso/pseudo/Mn.pbe-spn-kjpaw_psl.0.3.1.UPF
MD5 check sum: ba19e6d7ccbc12830efad05ba8577d9c
Pseudo is Projector augmented-wave + core cor, Zval = 15.0
Generated using "atomic" code by A. Dal Corso v.6.2.2
Shape of augmentation charge: PSQ
Using radial grid of 1187 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 7 for Ge read from file:
/home/giannozz/espresso/pseudo/Ge.pbe-dn-kjpaw_psl.0.2.2.UPF
MD5 check sum: 56d98ffdb65fd3f348e5634d1345896f
Pseudo is Projector augmented-wave + core cor, Zval = 14.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev.
9415
Shape of augmentation charge: PSQ
Using radial grid of 1207 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Mn1 15.00 54.93800 Mn( 1.00)
Mn2 15.00 54.93800 Mn( 1.00)
Mn3 15.00 54.93800 Mn( 1.00)
Mn4 15.00 54.93800 Mn( 1.00)
Mn5 15.00 54.93800 Mn( 1.00)
Mn6 15.00 54.93800 Mn( 1.00)
Ge 14.00 72.63000 Ge( 1.00)
2 Sym. Ops. (no inversion) found ( 1 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Ge tau( 1) = ( 0.5000000 0.2886751 0.6052432 )
2 Ge tau( 2) = ( -0.0000000 0.5773503 0.2017477 )
3 Mn4 tau( 3) = ( 0.0000000 0.2794387 0.6052432 )
4 Mn5 tau( 4) = ( 0.2579990 0.7263061 0.6052432 )
5 Mn6 tau( 5) = ( -0.2579990 0.7263061 0.6052432 )
6 Mn1 tau( 6) = ( 0.5000000 0.5865867 0.2017477 )
7 Mn2 tau( 7) = ( 0.2420010 0.1397193 0.2017477 )
8 Mn3 tau( 8) = ( 0.7579990 0.1397193 0.2017477 )
number of k points= 520 (tetrahedron method)
Number of k-points >= 100: set verbosity='high' to print them.
Dense grid: 116335 G-vectors FFT dimensions: ( 72, 72, 60)
Smooth grid: 40971 G-vectors FFT dimensions: ( 50, 50, 40)
Estimated max dynamical RAM per process > 620.72 MB
Estimated total dynamical RAM > 12.12 GB
Check: negative core charge= -0.000010
Generating pointlists ...
new r_m : 0.1997 (alat units) 1.9535 (a.u.) for type 1
new r_m : 0.1997 (alat units) 1.9535 (a.u.) for type 2
new r_m : 0.1997 (alat units) 1.9535 (a.u.) for type 3
new r_m : 0.1997 (alat units) 1.9535 (a.u.) for type 4
new r_m : 0.1997 (alat units) 1.9535 (a.u.) for type 5
new r_m : 0.1997 (alat units) 1.9535 (a.u.) for type 6
new r_m : 0.2063 (alat units) 2.0184 (a.u.) for type 7
Initial potential from superposition of free atoms
starting charge 117.9955, renormalised to 118.0000
==============================================================================
atom number 1 relative position : 0.5000 0.2887 0.6052
charge : 12.457785 (integrated on a sphere of radius 0.206)
magnetization : 0.000000 0.000000 0.000000
magnetization/charge: 0.000000 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000
==============================================================================
==============================================================================
atom number 2 relative position : -0.0000 0.5774 0.2017
charge : 12.457785 (integrated on a sphere of radius 0.206)
magnetization : -0.000000 0.000000 0.000000
magnetization/charge: -0.000000 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000
==============================================================================
==============================================================================
atom number 3 relative position : 0.0000 0.2794 0.6052
charge : 13.450476 (integrated on a sphere of radius 0.200)
magnetization : 0.000000 0.846185 0.000000
magnetization/charge: 0.000000 0.062911 0.000000
polar coord.: r, theta, phi [deg] : 0.846185 90.000000 90.000000
==============================================================================
==============================================================================
atom number 4 relative position : 0.2580 0.7263 0.6052
charge : 13.450476 (integrated on a sphere of radius 0.200)
magnetization : 0.732818 -0.423092 0.000000
magnetization/charge: 0.054483 -0.031456 0.000000
polar coord.: r, theta, phi [deg] : 0.846185 90.000000 -30.000000
==============================================================================
==============================================================================
atom number 5 relative position : -0.2580 0.7263 0.6052
charge : 13.450476 (integrated on a sphere of radius 0.200)
magnetization : -0.732818 -0.423092 0.000000
magnetization/charge: -0.054483 -0.031456 0.000000
polar coord.: r, theta, phi [deg] : 0.846185 90.000000 -150.000000
==============================================================================
==============================================================================
atom number 6 relative position : 0.5000 0.5866 0.2017
charge : 13.450476 (integrated on a sphere of radius 0.200)
magnetization : 0.000000 0.846185 0.000000
magnetization/charge: 0.000000 0.062911 0.000000
polar coord.: r, theta, phi [deg] : 0.846185 90.000000 90.000000
==============================================================================
==============================================================================
atom number 7 relative position : 0.2420 0.1397 0.2017
charge : 13.450476 (integrated on a sphere of radius 0.200)
magnetization : 0.732818 -0.423092 0.000000
magnetization/charge: 0.054483 -0.031456 0.000000
polar coord.: r, theta, phi [deg] : 0.846185 90.000000 -30.000000
==============================================================================
==============================================================================
atom number 8 relative position : 0.7580 0.1397 0.2017
charge : 13.450476 (integrated on a sphere of radius 0.200)
magnetization : -0.732818 -0.423092 0.000000
magnetization/charge: -0.054483 -0.031456 0.000000
polar coord.: r, theta, phi [deg] : 0.846185 90.000000 -150.000000
==============================================================================
Starting wfcs are 156 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 84.8 secs
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.25E-04, avg # of iterations = 5.7
total cpu time spent up to now is 699.5 secs
total energy = -2350.12230123 Ry
estimated scf accuracy < 0.32821985 Ry
total magnetization = -0.05 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 6.52 Bohr mag/cell
iteration # 2 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.78E-04, avg # of iterations = 2.8
total cpu time spent up to now is 975.7 secs
total energy = -2350.16330294 Ry
estimated scf accuracy < 0.08439893 Ry
total magnetization = -0.02 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 7.25 Bohr mag/cell
iteration # 3 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.15E-05, avg # of iterations = 6.6
total cpu time spent up to now is 1361.7 secs
total energy = -2350.01668142 Ry
estimated scf accuracy < 6.10282749 Ry
total magnetization = -0.00 0.15 -0.00 Bohr mag/cell
absolute magnetization = 6.13 Bohr mag/cell
iteration # 4 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.15E-05, avg # of iterations = 6.1
total cpu time spent up to now is 1713.7 secs
total energy = -2350.20174349 Ry
estimated scf accuracy < 0.03388617 Ry
total magnetization = -0.02 0.00 0.00 Bohr mag/cell
absolute magnetization = 8.10 Bohr mag/cell
iteration # 5 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.87E-05, avg # of iterations = 2.6
total cpu time spent up to now is 1970.8 secs
total energy = -2350.20051765 Ry
estimated scf accuracy < 0.19270247 Ry
total magnetization = -0.02 -0.00 0.00 Bohr mag/cell
absolute magnetization = 8.41 Bohr mag/cell
iteration # 6 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.87E-05, avg # of iterations = 1.1
total cpu time spent up to now is 2178.2 secs
total energy = -2350.21467795 Ry
estimated scf accuracy < 0.01784187 Ry
total magnetization = -0.02 0.01 0.00 Bohr mag/cell
absolute magnetization = 8.65 Bohr mag/cell
iteration # 7 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.51E-05, avg # of iterations = 1.6
total cpu time spent up to now is 2393.1 secs
total energy = -2350.21961441 Ry
estimated scf accuracy < 0.01661767 Ry
total magnetization = -0.02 0.01 -0.00 Bohr mag/cell
absolute magnetization = 9.19 Bohr mag/cell
iteration # 8 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.41E-05, avg # of iterations = 2.0
total cpu time spent up to now is 2628.0 secs
total energy = -2350.22736724 Ry
estimated scf accuracy < 0.05561368 Ry
total magnetization = 0.01 0.03 0.00 Bohr mag/cell
absolute magnetization = 9.50 Bohr mag/cell
iteration # 9 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.41E-05, avg # of iterations = 6.0
total cpu time spent up to now is 2979.6 secs
total energy = -2350.24326703 Ry
estimated scf accuracy < 0.00774089 Ry
total magnetization = -0.02 0.02 -0.00 Bohr mag/cell
absolute magnetization = 11.20 Bohr mag/cell
iteration # 10 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.56E-06, avg # of iterations = 6.3
total cpu time spent up to now is 3370.6 secs
total energy = -2350.24669076 Ry
estimated scf accuracy < 0.01704161 Ry
total magnetization = -0.01 0.01 0.00 Bohr mag/cell
absolute magnetization = 12.37 Bohr mag/cell
iteration # 11 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.56E-06, avg # of iterations = 2.6
total cpu time spent up to now is 3616.7 secs
total energy = -2350.24927171 Ry
estimated scf accuracy < 0.01526282 Ry
total magnetization = -0.02 0.03 0.00 Bohr mag/cell
absolute magnetization = 12.24 Bohr mag/cell
iteration # 12 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.56E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3900.3 secs
total energy = -2350.25236489 Ry
estimated scf accuracy < 0.00082198 Ry
total magnetization = -0.02 0.02 0.00 Bohr mag/cell
absolute magnetization = 13.01 Bohr mag/cell
iteration # 13 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 6.97E-07, avg # of iterations = 7.0
total cpu time spent up to now is 4375.0 secs
total energy = -2350.25370592 Ry
estimated scf accuracy < 0.00734753 Ry
total magnetization = -0.02 0.01 -0.00 Bohr mag/cell
absolute magnetization = 13.56 Bohr mag/cell
iteration # 14 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.97E-07, avg # of iterations = 4.4
total cpu time spent up to now is 4671.5 secs
total energy = -2350.25407766 Ry
estimated scf accuracy < 0.00030435 Ry
total magnetization = -0.02 0.02 -0.00 Bohr mag/cell
absolute magnetization = 13.63 Bohr mag/cell
iteration # 15 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.58E-07, avg # of iterations = 2.7
total cpu time spent up to now is 4938.3 secs
total energy = -2350.25409002 Ry
estimated scf accuracy < 0.00091999 Ry
total magnetization = -0.02 0.02 -0.00 Bohr mag/cell
absolute magnetization = 13.59 Bohr mag/cell
iteration # 16 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.58E-07, avg # of iterations = 2.0
total cpu time spent up to now is 5186.0 secs
total energy = -2350.25415220 Ry
estimated scf accuracy < 0.00057625 Ry
total magnetization = -0.02 0.02 0.00 Bohr mag/cell
absolute magnetization = 13.63 Bohr mag/cell
iteration # 17 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 2.58E-07, avg # of iterations = 3.5
total cpu time spent up to now is 5465.4 secs
total energy = -2350.25425496 Ry
estimated scf accuracy < 0.00031490 Ry
total magnetization = -0.02 0.02 -0.00 Bohr mag/cell
absolute magnetization = 13.77 Bohr mag/cell
iteration # 18 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 2.58E-07, avg # of iterations = 4.8
total cpu time spent up to now is 5749.3 secs
total energy = -2350.25433314 Ry
estimated scf accuracy < 0.00002053 Ry
total magnetization = -0.02 0.01 0.00 Bohr mag/cell
absolute magnetization = 13.87 Bohr mag/cell
iteration # 19 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.74E-08, avg # of iterations = 5.3
total cpu time spent up to now is 6108.0 secs
total energy = -2350.25433456 Ry
estimated scf accuracy < 0.00014141 Ry
total magnetization = -0.01 0.01 0.00 Bohr mag/cell
absolute magnetization = 13.85 Bohr mag/cell
iteration # 20 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.74E-08, avg # of iterations = 2.4
total cpu time spent up to now is 6361.9 secs
total energy = -2350.25434417 Ry
estimated scf accuracy < 0.00001157 Ry
total magnetization = -0.01 0.01 0.00 Bohr mag/cell
absolute magnetization = 13.84 Bohr mag/cell
iteration # 21 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.80E-09, avg # of iterations = 2.1
total cpu time spent up to now is 6613.0 secs
total energy = -2350.25434689 Ry
estimated scf accuracy < 0.00000140 Ry
total magnetization = -0.01 0.01 0.00 Bohr mag/cell
absolute magnetization = 13.85 Bohr mag/cell
iteration # 22 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.18E-09, avg # of iterations = 4.8
total cpu time spent up to now is 6926.5 secs
total energy = -2350.25434724 Ry
estimated scf accuracy < 0.00000037 Ry
total magnetization = -0.01 0.01 -0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 23 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.11E-10, avg # of iterations = 4.8
total cpu time spent up to now is 7285.5 secs
total energy = -2350.25434878 Ry
estimated scf accuracy < 0.00000022 Ry
total magnetization = -0.01 0.01 0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 24 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.90E-10, avg # of iterations = 4.2
total cpu time spent up to now is 7590.3 secs
total energy = -2350.25434785 Ry
estimated scf accuracy < 0.00000082 Ry
total magnetization = -0.01 0.01 -0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 25 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.90E-10, avg # of iterations = 5.2
total cpu time spent up to now is 7941.6 secs
total energy = -2350.25434891 Ry
estimated scf accuracy < 0.00000032 Ry
total magnetization = -0.01 0.01 0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 26 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.90E-10, avg # of iterations = 4.2
total cpu time spent up to now is 8239.4 secs
total energy = -2350.25434754 Ry
estimated scf accuracy < 0.00000020 Ry
total magnetization = -0.01 0.01 -0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 27 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.71E-10, avg # of iterations = 5.2
total cpu time spent up to now is 8594.9 secs
total energy = -2350.25434947 Ry
estimated scf accuracy < 0.00000016 Ry
total magnetization = -0.01 0.01 0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 28 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.39E-10, avg # of iterations = 2.0
total cpu time spent up to now is 8841.0 secs
total energy = -2350.25434755 Ry
estimated scf accuracy < 0.00000010 Ry
total magnetization = -0.01 0.01 0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 29 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.28E-11, avg # of iterations = 5.7
total cpu time spent up to now is 9224.5 secs
total energy = -2350.25434913 Ry
estimated scf accuracy < 0.00000007 Ry
total magnetization = -0.01 0.01 0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 30 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.83E-11, avg # of iterations = 4.8
total cpu time spent up to now is 9576.4 secs
total energy = -2350.25434852 Ry
estimated scf accuracy < 0.00000008 Ry
total magnetization = -0.01 0.01 0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 31 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.83E-11, avg # of iterations = 5.7
total cpu time spent up to now is 9956.0 secs
total energy = -2350.25434815 Ry
estimated scf accuracy < 0.00000009 Ry
total magnetization = -0.01 0.01 -0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 32 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.83E-11, avg # of iterations = 6.2
total cpu time spent up to now is 10355.8 secs
total energy = -2350.25434770 Ry
estimated scf accuracy < 0.00000006 Ry
total magnetization = -0.01 0.01 -0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 33 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.45E-11, avg # of iterations = 6.5
total cpu time spent up to now is 10781.0 secs
total energy = -2350.25434836 Ry
estimated scf accuracy < 0.00000010 Ry
total magnetization = -0.01 0.01 0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 34 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.45E-11, avg # of iterations = 6.3
total cpu time spent up to now is 11193.6 secs
total energy = -2350.25434840 Ry
estimated scf accuracy < 0.00000008 Ry
total magnetization = -0.01 0.01 -0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 35 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.45E-11, avg # of iterations = 6.0
total cpu time spent up to now is 11574.6 secs
total energy = -2350.25434899 Ry
estimated scf accuracy < 0.00000006 Ry
total magnetization = -0.01 0.01 0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 36 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.09E-11, avg # of iterations = 5.0
total cpu time spent up to now is 11942.8 secs
total energy = -2350.25434934 Ry
estimated scf accuracy < 0.00000006 Ry
total magnetization = -0.01 0.01 -0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 37 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.08E-11, avg # of iterations = 4.9
total cpu time spent up to now is 12307.8 secs
total energy = -2350.25434951 Ry
estimated scf accuracy < 0.00000005 Ry
total magnetization = -0.01 0.01 0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 38 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.41E-11, avg # of iterations = 5.1
total cpu time spent up to now is 12669.0 secs
total energy = -2350.25434976 Ry
estimated scf accuracy < 0.00000008 Ry
total magnetization = -0.01 0.01 -0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 39 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.41E-11, avg # of iterations = 2.0
total cpu time spent up to now is 12917.1 secs
total energy = -2350.25434975 Ry
estimated scf accuracy < 0.00000008 Ry
total magnetization = -0.01 0.01 0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 40 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.41E-11, avg # of iterations = 3.6
total cpu time spent up to now is 13197.6 secs
total energy = -2350.25434975 Ry
estimated scf accuracy < 0.00000006 Ry
total magnetization = -0.01 0.01 -0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 41 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.41E-11, avg # of iterations = 4.8
total cpu time spent up to now is 13530.9 secs
total energy = -2350.25434957 Ry
estimated scf accuracy < 0.00000011 Ry
total magnetization = -0.01 0.01 0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 42 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.41E-11, avg # of iterations = 4.5
total cpu time spent up to now is 13868.7 secs
total energy = -2350.25434808 Ry
estimated scf accuracy < 0.00000007 Ry
total magnetization = -0.01 0.01 0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 43 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.41E-11, avg # of iterations = 6.5
total cpu time spent up to now is 14300.2 secs
total energy = -2350.25434856 Ry
estimated scf accuracy < 0.00000021 Ry
total magnetization = -0.01 0.01 0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 44 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.41E-11, avg # of iterations = 6.4
total cpu time spent up to now is 14714.3 secs
total energy = -2350.25434888 Ry
estimated scf accuracy < 0.00000005 Ry
total magnetization = -0.01 0.01 -0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 45 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.41E-11, avg # of iterations = 5.9
total cpu time spent up to now is 15098.1 secs
total energy = -2350.25434823 Ry
estimated scf accuracy < 0.00000003 Ry
total magnetization = -0.01 0.00 0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 46 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.55E-11, avg # of iterations = 6.6
total cpu time spent up to now is 15545.3 secs
total energy = -2350.25434847 Ry
estimated scf accuracy < 0.00000004 Ry
total magnetization = -0.01 0.00 -0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 47 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.55E-11, avg # of iterations = 6.5
total cpu time spent up to now is 15983.4 secs
total energy = -2350.25434908 Ry
estimated scf accuracy < 0.00000004 Ry
total magnetization = -0.01 0.00 0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 48 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.55E-11, avg # of iterations = 6.3
total cpu time spent up to now is 16414.9 secs
total energy = -2350.25434950 Ry
estimated scf accuracy < 0.00000005 Ry
total magnetization = -0.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 49 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.55E-11, avg # of iterations = 6.1
total cpu time spent up to now is 16828.1 secs
total energy = -2350.25434871 Ry
estimated scf accuracy < 0.00000003 Ry
total magnetization = -0.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 50 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.40E-11, avg # of iterations = 7.4
total cpu time spent up to now is 17304.2 secs
total energy = -2350.25434874 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = -0.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 51 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.36E-11, avg # of iterations = 8.4
total cpu time spent up to now is 17815.0 secs
total energy = -2350.25434934 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = -0.00 -0.00 0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 52 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.33E-11, avg # of iterations = 6.5
total cpu time spent up to now is 18255.6 secs
total energy = -2350.25434906 Ry
estimated scf accuracy < 0.00000001 Ry
total magnetization = -0.00 -0.00 0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 53 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.09E-11, avg # of iterations = 6.8
total cpu time spent up to now is 18715.5 secs
total energy = -2350.25434879 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 54 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.09E-11, avg # of iterations = 7.5
total cpu time spent up to now is 19198.5 secs
total energy = -2350.25434875 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 55 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.09E-11, avg # of iterations = 7.8
total cpu time spent up to now is 19689.9 secs
total energy = -2350.25434937 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 56 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.09E-11, avg # of iterations = 6.6
total cpu time spent up to now is 20149.5 secs
total energy = -2350.25434905 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 57 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.09E-11, avg # of iterations = 6.9
total cpu time spent up to now is 20622.0 secs
total energy = -2350.25434940 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
iteration # 58 ecut= 60.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.09E-11, avg # of iterations = 6.1
==============================================================================
atom number 1 relative position : 0.5000 0.2887 0.6052
charge : 12.272924 (integrated on a sphere of radius 0.206)
magnetization : -0.000011 0.000027 -0.000000
magnetization/charge: -0.000001 0.000002 -0.000000
polar coord.: r, theta, phi [deg] : 0.000029 90.000000 112.572145
==============================================================================
==============================================================================
atom number 2 relative position : -0.0000 0.5774 0.2017
charge : 12.272931 (integrated on a sphere of radius 0.206)
magnetization : 0.000003 -0.000009 -0.000000
magnetization/charge: 0.000000 -0.000001 -0.000000
polar coord.: r, theta, phi [deg] : 0.000010 90.000000 -71.357880
==============================================================================
==============================================================================
atom number 3 relative position : 0.0000 0.2794 0.6052
charge : 13.415794 (integrated on a sphere of radius 0.200)
magnetization : 0.016168 2.142653 0.000000
magnetization/charge: 0.001205 0.159711 0.000000
polar coord.: r, theta, phi [deg] : 2.142714 90.000000 89.567680
==============================================================================
==============================================================================
atom number 4 relative position : 0.2580 0.7263 0.6052
charge : 13.415736 (integrated on a sphere of radius 0.200)
magnetization : 1.856339 -1.078549 -0.000000
magnetization/charge: 0.138370 -0.080394 -0.000000
polar coord.: r, theta, phi [deg] : 2.146919 90.000000 -30.156958
==============================================================================
==============================================================================
atom number 5 relative position : -0.2580 0.7263 0.6052
charge : 13.415761 (integrated on a sphere of radius 0.200)
magnetization : -1.850364 -1.082049 -0.000000
magnetization/charge: -0.137925 -0.080655 -0.000000
polar coord.: r, theta, phi [deg] : 2.143519 90.000000 -149.681920
==============================================================================
==============================================================================
atom number 6 relative position : 0.5000 0.5866 0.2017
charge : 13.415727 (integrated on a sphere of radius 0.200)
magnetization : -0.008755 2.146549 -0.000000
magnetization/charge: -0.000653 0.160002 -0.000000
polar coord.: r, theta, phi [deg] : 2.146567 90.000000 90.233688
==============================================================================
==============================================================================
atom number 7 relative position : 0.2420 0.1397 0.2017
charge : 13.415798 (integrated on a sphere of radius 0.200)
magnetization : 1.854459 -1.072437 -0.000000
magnetization/charge: 0.138229 -0.079938 -0.000000
polar coord.: r, theta, phi [deg] : 2.142228 90.000000 -30.040881
==============================================================================
==============================================================================
atom number 8 relative position : 0.7580 0.1397 0.2017
charge : 13.415739 (integrated on a sphere of radius 0.200)
magnetization : -1.866740 -1.057604 -0.000000
magnetization/charge: -0.139146 -0.078833 -0.000000
polar coord.: r, theta, phi [deg] : 2.145517 90.000000 -150.466223
==============================================================================
total cpu time spent up to now is 21070.9 secs
End of self-consistent calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
the Fermi energy is 18.1294 ev
! total energy = -2350.25434828 Ry
total all-electron energy = -22299.711307 Ry
estimated scf accuracy < 7.5E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -689.39631528 Ry
hartree contribution = 441.48160220 Ry
xc contribution = -281.86011309 Ry
ewald contribution = -1156.42018752 Ry
one-center paw contrib. = -664.05933460 Ry
total magnetization = 0.00 -0.00 0.00 Bohr mag/cell
absolute magnetization = 13.86 Bohr mag/cell
convergence has been achieved in 58 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 7 force = 0.00003997 0.00002340 0.00000000
atom 2 type 7 force = -0.00000163 0.00001338 0.00000000
atom 3 type 4 force = -0.00005760 0.01986438 0.00000000
atom 4 type 5 force = -0.01719183 -0.00992692 0.00000000
atom 5 type 6 force = 0.01719302 -0.00998338 0.00000000
atom 6 type 1 force = -0.00001530 -0.01981056 0.00000000
atom 7 type 2 force = 0.01719346 0.00992232 0.00000000
atom 8 type 3 force = -0.01716010 0.00989737 0.00000000
Total force = 0.048610 Total SCF correction = 0.000101
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P=
48.91
0.00032120 -0.00000005 0.00000000 47.25 -0.01 0.00
-0.00000005 0.00032127 0.00000000 -0.01 47.26 0.00
0.00000000 0.00000000 0.00035508 0.00 0.00 52.23
Message from routine punch:
Nothing written, as per user request (disk_io='none')
init_run : 76.43s CPU 83.85s WALL ( 1 calls)
electrons : 19535.59s CPU 20986.12s WALL ( 1 calls)
forces : 15.06s CPU 15.20s WALL ( 1 calls)
stress : 46.84s CPU 47.20s WALL ( 1 calls)
Called by init_run:
wfcinit : 75.31s CPU 82.57s WALL ( 1 calls)
potinit : 0.49s CPU 0.54s WALL ( 1 calls)
hinit0 : 0.22s CPU 0.28s WALL ( 1 calls)
Called by electrons:
c_bands : 17880.75s CPU 19120.09s WALL ( 59 calls)
sum_band : 1580.73s CPU 1790.39s WALL ( 59 calls)
v_of_rho : 1.65s CPU 1.82s WALL ( 59 calls)
newd : 39.25s CPU 39.44s WALL ( 59 calls)
PAW_pot : 32.67s CPU 33.86s WALL ( 59 calls)
mix_rho : 0.90s CPU 0.93s WALL ( 59 calls)
Called by c_bands:
init_us_2 : 62.48s CPU 64.00s WALL ( 62920 calls)
cegterg : 17515.73s CPU 18739.60s WALL ( 30680 calls)
Called by *egterg:
cdiaghg : 4711.32s CPU 4718.19s WALL ( 182179 calls)
h_psi : 7318.13s CPU 8484.61s WALL ( 183219 calls)
s_psi : 496.19s CPU 501.17s WALL ( 183219 calls)
g_psi : 30.99s CPU 31.24s WALL ( 152019 calls)
Called by h_psi:
h_psi:calbec : 509.15s CPU 555.78s WALL ( 183219 calls)
vloc_psi : 6134.76s CPU 7242.99s WALL ( 183219 calls)
0.00s GPU ( 183219 calls)
add_vuspsi : 540.24s CPU 550.66s WALL ( 183219 calls)
General routines
calbec : 690.07s CPU 748.07s WALL ( 222739 calls)
fft : 1.00s CPU 1.17s WALL ( 2227 calls)
ffts : 0.09s CPU 0.10s WALL ( 472 calls)
fftw : 6503.62s CPU 7668.89s WALL (60760156 calls)
interpolate : 0.17s CPU 0.19s WALL ( 236 calls)
Parallel routines
PWSCF : 5h27m CPU 5h52m WALL
This run was terminated on: 4:26: 4 6Jun2025
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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