Hello everyone,
I'm performing some calculations to obtain the adsorption energy of
certain molecules on different surfaces. After the relaxation of the
surface, I put the species near the adsorption site and perform a relax
calculation. However, the following error appears:
Error in routine efermig (1):
internal error, cannot bracket E
I have tried different parameters (removing the assume_isolated='2D'
keyword, increasing the vaccuum layer, increasing the k-grid in all
three directions...) but the error persists. I attach one of my input
files with its corresponding output.
Best regards,
Álvaro
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra
process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra
process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra
process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra
process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra
process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra
process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra
process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra
process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra
process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra
process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra
process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra
process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra
process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra
process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra
process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra
process manager was found
Program PWSCF v.7.1 starts on 29Jul2024 at 8:12: 3
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 16 processor cores
Number of MPI processes: 16
Threads/MPI process: 1
MPI processes distributed on 1 nodes
680080 MiB available memory on the printing compute node when the
environment starts
Reading input from FeS_O2_2v6.in
Warning: card &CELL ignored
Warning: card CELL_DYNAMICS = 'BFGS' ignored
Warning: card CELL_DOFREE='2DXY' ignored
Warning: card PRESS = 1.D-3 ignored
Warning: card / ignored
Warning: card * ignored
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
file Fe.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D renormalized
file S.pbe-nl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S renormalized
file O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P 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
R & G space division: proc/nbgrp/npool/nimage = 16
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 3* 3 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 454 454 120 72176 72176 9872
Max 455 455 121 72187 72187 9879
Sum 7277 7277 1925 1154907 1154907 158011
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 24.5246 a.u.
unit-cell volume = 11949.0032 (a.u.)^3
number of atoms/cell = 50
number of atomic types = 3
number of electrons = 540.00
number of Kohn-Sham states= 324
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
scf convergence threshold = 1.0E-05
mixing beta = 0.3000
number of iterations used = 8 local-TF mixing
energy convergence thresh.= 1.0E-04
force convergence thresh. = 1.0E-04
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
nstep = 50
celldm(1)= 24.524605 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) = ( 0.999941 0.010822 0.000000 )
a(2) = ( -0.125326 0.473945 0.000000 )
a(3) = ( 0.000000 0.000000 1.704441 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.997205 0.263693 0.000000 )
b(2) = ( -0.022771 2.103928 0.000000 )
b(3) = ( 0.000000 0.000000 0.586703 )
PseudoPot. # 1 for Fe read from file:
../pseudo/Fe.pbe-spn-kjpaw_psl.1.0.0.UPF
MD5 check sum: 7e0ef82583b41a1e3379e70ce2f40087
Pseudo is Projector augmented-wave + core cor, Zval = 16.0
Generated using 'atomic' code by A. Dal Corso v.7.1
Shape of augmentation charge: PSQ
Using radial grid of 1191 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 S read from file:
../pseudo/S.pbe-nl-kjpaw_psl.1.0.0.UPF
MD5 check sum: fcbdf4e849e6ef3de81dfdc4010fb8f5
Pseudo is Projector augmented-wave + core cor, Zval = 6.0
Generated using 'atomic' code by A. Dal Corso v.7.1
Shape of augmentation charge: PSQ
Using radial grid of 1151 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for O read from file:
../pseudo/O.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: 0e3d9ca3f9dbcdc78aa4dc3ac007a207
Pseudo is Projector augmented-wave + core cor, Zval = 6.0
Generated using 'atomic' code by A. Dal Corso v.7.1
Shape of augmentation charge: PSQ
Using radial grid of 1095 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Fe 16.00 55.85000 Fe( 1.00)
S 6.00 32.07000 S ( 1.00)
O 6.00 16.00000 O ( 1.00)
Starting charge structure
atomic species charge
Fe 2.000
S -2.000
O 0.000
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 Fe tau( 1) = ( 0.1921594 0.0510974 0.0453672 )
2 Fe tau( 2) = ( 0.2360152 0.1891517 0.1862799 )
3 Fe tau( 3) = ( 0.4041190 0.1066330 0.4010516 )
4 Fe tau( 4) = ( -0.0046912 -0.0010082 0.1113441 )
5 Fe tau( 5) = ( 0.0792568 0.1474995 0.3577615 )
6 Fe tau( 6) = ( 0.1888962 0.0496459 0.4812596 )
7 S tau( 7) = ( 0.0331105 0.1357752 -0.0000849 )
8 S tau( 8) = ( 0.1350819 0.0357186 0.2177355 )
9 S tau( 9) = ( 0.2495171 0.1925064 0.4093399 )
10 S tau( 10) = ( 0.2818184 0.2015582 0.0126715 )
11 S tau( 11) = ( 0.3992709 0.1056644 0.2226893 )
12 S tau( 12) = ( 0.0261328 0.0067059 0.4848369 )
13 Fe tau( 13) = ( 0.6921301 0.0565085 0.0453672 )
14 Fe tau( 14) = ( 0.7359859 0.1945628 0.1862799 )
15 Fe tau( 15) = ( 0.9040897 0.1120441 0.4010516 )
16 Fe tau( 16) = ( 0.4952795 0.0044029 0.1113441 )
17 Fe tau( 17) = ( 0.5792275 0.1529106 0.3577615 )
18 Fe tau( 18) = ( 0.6888669 0.0550570 0.4812596 )
19 S tau( 19) = ( 0.5330812 0.1411864 -0.0000849 )
20 S tau( 20) = ( 0.6350526 0.0411298 0.2177355 )
21 S tau( 21) = ( 0.7494878 0.1979176 0.4093399 )
22 S tau( 22) = ( 0.7817891 0.2069693 0.0126715 )
23 S tau( 23) = ( 0.8992417 0.1110756 0.2226893 )
24 S tau( 24) = ( 0.5261035 0.0121170 0.4848369 )
25 Fe tau( 25) = ( 0.1294962 0.2880699 0.0453672 )
26 Fe tau( 26) = ( 0.1733520 0.4261241 0.1862799 )
27 Fe tau( 27) = ( 0.3414558 0.3436054 0.4010516 )
28 Fe tau( 28) = ( -0.0673544 0.2359643 0.1113441 )
29 Fe tau( 29) = ( 0.0165936 0.3844720 0.3577615 )
30 Fe tau( 30) = ( 0.1262330 0.2866183 0.4812596 )
31 S tau( 31) = ( -0.0295527 0.3727477 -0.0000849 )
32 S tau( 32) = ( 0.0724187 0.2726911 0.2177355 )
33 S tau( 33) = ( 0.1868539 0.4294789 0.4093399 )
34 S tau( 34) = ( 0.2191552 0.4385307 0.0126715 )
35 S tau( 35) = ( 0.3366077 0.3426369 0.2226893 )
36 S tau( 36) = ( -0.0365304 0.2436783 0.4848369 )
37 Fe tau( 37) = ( 0.6294669 0.2934810 0.0453672 )
38 Fe tau( 38) = ( 0.6733227 0.4315353 0.1862799 )
39 Fe tau( 39) = ( 0.8414265 0.3490166 0.4010516 )
40 Fe tau( 40) = ( 0.4326163 0.2413754 0.1113441 )
41 Fe tau( 41) = ( 0.5165643 0.3898831 0.3577615 )
42 Fe tau( 42) = ( 0.6262037 0.2920295 0.4812596 )
43 S tau( 43) = ( 0.4704180 0.3781589 -0.0000849 )
44 S tau( 44) = ( 0.5723894 0.2781023 0.2177355 )
45 S tau( 45) = ( 0.6868246 0.4348901 0.4093399 )
46 S tau( 46) = ( 0.7191259 0.4439418 0.0126715 )
47 S tau( 47) = ( 0.8365785 0.3480480 0.2226893 )
48 S tau( 48) = ( 0.4634403 0.2490895 0.4848369 )
49 O tau( 49) = ( 0.6262037 0.2920295 0.5968411 )
50 O tau( 50) = ( 0.6262037 0.2920295 0.6761161 )
number of k points= 26 Gaussian smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0400000
k( 2) = ( 0.0000000 0.0000000 -0.2933513), wk = 0.0400000
k( 3) = ( -0.0045541 0.4207857 0.0000000), wk = 0.0800000
k( 4) = ( -0.0045541 0.4207857 -0.2933513), wk = 0.0800000
k( 5) = ( -0.0091083 0.8415713 0.0000000), wk = 0.0800000
k( 6) = ( -0.0091083 0.8415713 -0.2933513), wk = 0.0800000
k( 7) = ( 0.1994409 0.0527386 0.0000000), wk = 0.0800000
k( 8) = ( 0.1994409 0.0527386 -0.2933513), wk = 0.0800000
k( 9) = ( 0.1948868 0.4735243 0.0000000), wk = 0.0800000
k( 10) = ( 0.1948868 0.4735243 -0.2933513), wk = 0.0800000
k( 11) = ( 0.1903326 0.8943100 0.0000000), wk = 0.0800000
k( 12) = ( 0.1903326 0.8943100 -0.2933513), wk = 0.0800000
k( 13) = ( 0.2085492 -0.7888327 0.0000000), wk = 0.0800000
k( 14) = ( 0.2085492 -0.7888327 -0.2933513), wk = 0.0800000
k( 15) = ( 0.2039951 -0.3680470 0.0000000), wk = 0.0800000
k( 16) = ( 0.2039951 -0.3680470 -0.2933513), wk = 0.0800000
k( 17) = ( 0.3988819 0.1054773 0.0000000), wk = 0.0800000
k( 18) = ( 0.3988819 0.1054773 -0.2933513), wk = 0.0800000
k( 19) = ( 0.3943277 0.5262629 0.0000000), wk = 0.0800000
k( 20) = ( 0.3943277 0.5262629 -0.2933513), wk = 0.0800000
k( 21) = ( 0.3897736 0.9470486 0.0000000), wk = 0.0800000
k( 22) = ( 0.3897736 0.9470486 -0.2933513), wk = 0.0800000
k( 23) = ( 0.4079901 -0.7360940 0.0000000), wk = 0.0800000
k( 24) = ( 0.4079901 -0.7360940 -0.2933513), wk = 0.0800000
k( 25) = ( 0.4034360 -0.3153084 0.0000000), wk = 0.0800000
k( 26) = ( 0.4034360 -0.3153084 -0.2933513), wk = 0.0800000
Dense grid: 1154907 G-vectors FFT dimensions: ( 144, 72, 240)
Estimated max dynamical RAM per process > 1.59 GB
Estimated total dynamical RAM > 25.38 GB
Check: negative core charge= -0.000002
Initial potential from superposition of free atoms
starting charge 539.9898, renormalised to 540.0000
negative rho (up, down): 2.994E-02 0.000E+00
Starting wfcs are 344 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 77.3 secs
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta= 0.30
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 1.00E-02, avg # of iterations = 3.2
negative rho (up, down): 1.320E-02 0.000E+00
total cpu time spent up to now is 2354.3 secs
total energy = -9749.12335079 Ry
estimated scf accuracy < 1527.20086707 Ry
iteration # 2 ecut= 80.00 Ry beta= 0.30
CG style diagonalization
ethr = 1.00E-02, avg # of iterations = 4.0
negative rho (up, down): 1.137E-02 0.000E+00
total cpu time spent up to now is 4569.0 secs
total energy = -9661.84691451 Ry
estimated scf accuracy < 1368.19834883 Ry
iteration # 3 ecut= 80.00 Ry beta= 0.30
CG style diagonalization
ethr = 1.00E-02, avg # of iterations = 3.9
negative rho (up, down): 1.173E-02 0.000E+00
total cpu time spent up to now is 6748.4 secs
total energy = -9680.30028946 Ry
estimated scf accuracy < 1567.45572002 Ry
iteration # 4 ecut= 80.00 Ry beta= 0.30
CG style diagonalization
ethr = 1.00E-02, avg # of iterations = 3.1
negative rho (up, down): 8.993E-03 0.000E+00
total cpu time spent up to now is 8361.3 secs
total energy = -9687.09944771 Ry
estimated scf accuracy < 1533.55862473 Ry
iteration # 5 ecut= 80.00 Ry beta= 0.30
CG style diagonalization
ethr = 1.00E-02, avg # of iterations = 3.0
negative rho (up, down): 2.241E-01 0.000E+00
total cpu time spent up to now is 9887.2 secs
total energy = -9544.11699367 Ry
estimated scf accuracy < 1793.27740263 Ry
iteration # 6 ecut= 80.00 Ry beta= 0.30
CG style diagonalization
ethr = 1.00E-02, avg # of iterations = 3.2
negative rho (up, down): 8.131E-01 0.000E+00
total cpu time spent up to now is 11531.9 secs
total energy = -9563.47561222 Ry
estimated scf accuracy < 780.72131616 Ry
iteration # 7 ecut= 80.00 Ry beta= 0.30
CG style diagonalization
ethr = 1.00E-02, avg # of iterations = 4.2
negative rho (up, down): 2.526E-01 0.000E+00
total cpu time spent up to now is 13864.6 secs
total energy = -9578.88128672 Ry
estimated scf accuracy < 681.23800161 Ry
iteration # 8 ecut= 80.00 Ry beta= 0.30
CG style diagonalization
ethr = 1.00E-02, avg # of iterations = 4.0
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine efermig (1):
internal error, cannot bracket Ef
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine efermig (1):
internal error, cannot bracket Ef
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine efermig (1):
internal error, cannot bracket Ef
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine efermig (1):
internal error, cannot bracket Ef
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine efermig (1):
internal error, cannot bracket Ef
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine efermig (1):
internal error, cannot bracket Ef
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine efermig (1):
internal error, cannot bracket Ef
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine efermig (1):
internal error, cannot bracket Ef
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine efermig (1):
internal error, cannot bracket Ef
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine efermig (1):
internal error, cannot bracket Ef
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine efermig (1):
internal error, cannot bracket Ef
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine efermig (1):
internal error, cannot bracket Ef
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine efermig (1):
internal error, cannot bracket Ef
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine efermig (1):
internal error, cannot bracket Ef
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine efermig (1):
internal error, cannot bracket Ef
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine efermig (1):
internal error, cannot bracket Ef
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
IPL WARN> IPL_init_numa_nodes: can not define numa node num
&control
calculation = 'relax'
restart_mode='from_scratch',
prefix='FeS_O2_2v6',
pseudo_dir = '../pseudo'
outdir = 'FeS_O2_2v6'
tstress = .true.
tprnfor = .true.
forc_conv_thr= 1.0D-4
/
&system
ibrav=0
nat= 50
ntyp= 3
ecutwfc=80.0
input_dft='PBE'
occupations='smearing'
smearing='gauss'
degauss=0.001
starting_charge(1)=+2
starting_charge(2)=-2
/
&electrons
electron_maxstep=300
scf_must_converge=.false.
diagonalization='cg'
mixing_mode = 'local-TF'
mixing_beta = 0.3
conv_thr = 1.0d-5
/
&ions
ion_dynamics='bfgs'
/
&cell
cell_dynamics = 'bfgs'
cell_dofree='2Dxy'
press = 1.D-3
/
ATOMIC_SPECIES
Fe 55.85 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF
S 32.07 S.pbe-nl-kjpaw_psl.1.0.0.UPF
O 16.00 O.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
Fe 2.49381857 0.66313464 0.58876951
Fe 3.06297258 2.45478423 2.41751498
Fe 5.24460064 1.38386787 5.20479265
Fe -0.06088169 -0.01308473 1.44500816
Fe 1.0285839 1.91422791 4.64297997
Fe 2.45146887 0.64429704 6.24572142
S 0.4297035 1.76207222 -0.00110221
S 1.75307423 0.4635516 2.82574111
S 3.23819796 2.49832174 5.31235631
S 3.65740037 2.61579422 0.16444915
S 5.18168334 1.37129806 2.8900317
S 0.33914788 0.08702771 6.29214702
Fe 8.98236967 0.73335993 0.58876951
Fe 9.55152368 2.52500951 2.41751498
Fe 11.73315174 1.45409316 5.20479265
Fe 6.42766941 0.05714055 1.44500816
Fe 7.517135 1.9844532 4.64297997
Fe 8.94001997 0.71452232 6.24572142
S 6.9182546 1.8322975 -0.00110221
S 8.24162534 0.53377689 2.82574111
S 9.72674906 2.56854702 5.31235631
S 10.14595147 2.6860195 0.16444915
S 11.67023444 1.44152334 2.8900317
S 6.82769898 0.157253 6.29214702
Fe 1.6805842 3.73853091 0.58876951
Fe 2.2497382 5.5301805 2.41751498
Fe 4.43136626 4.45926414 5.20479265
Fe -0.87411606 3.06231154 1.44500816
Fe 0.21534952 4.98962419 4.64297997
Fe 1.63823449 3.71969331 6.24572142
S -0.38353088 4.83746849 -0.00110221
S 0.93983986 3.53894787 2.82574111
S 2.42496358 5.57371801 5.31235631
S 2.844166 5.69119049 0.16444915
S 4.36844896 4.44669433 2.8900317
S -0.4740865 3.16242398 6.29214702
Fe 8.1691353 3.8087562 0.58876951
Fe 8.73828931 5.60040578 2.41751498
Fe 10.91991736 4.52948943 5.20479265
Fe 5.61443504 3.13253682 1.44500816
Fe 6.70390063 5.05984947 4.64297997
Fe 8.1267856 3.78991859 6.24572142
S 6.10502023 4.90769377 -0.00110221
S 7.42839096 3.60917316 2.82574111
S 8.91351469 5.64394329 5.31235631
S 9.3327171 5.76141577 0.16444915
S 10.85700006 4.51691961 2.8900317
S 6.01446461 3.23264927 6.29214702
O 8.1267856 3.78991859 7.74572142
O 8.1267856 3.78991859 8.774541593
*
CELL_PARAMETERS (angstrom)
12.97710221 0.14045057 0.00000000
-1.62646875 6.15079254 0.00000000
0.00000000 0.00000000 22.12000000
K_POINTS automatic
5 5 2 0 0 0
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