help ! forrtl: severe (174): SIGSEGV, segmentation fault occurred

[shamlg123]

Dear developer:
Last time wen I posted my error, and I delete the line "elph = .true." then the coe can run .
but new error comes as "forrtl: severe (174): SIGSEGV, segmentation fault occurred"
Now I post the ph.in, nscf.in & epw.in as below. Can you help me fix the issues ?
(nscf.out & epw.out)
Thank you very much !
Michael Kong
PS:
1.The example of MgB2 can run successfully witout any problem.
2. My QE version is 7.0

ph.in input file
--
&inputph
prefix = "Mn2B2"
fildyn = "Mn2B2.dyn.xml"
fildvscf = "dvscf"
tr2_ph = 1.0d-16
ldisp = .true.
nq1 = 4
nq2 = 4
nq3 = 1
/

nscf.in input file

&CONTROL
calculation = "nscf"
forc_conv_thr = 1.00000e-05
pseudo_dir = "/home/customer/Software/SSSP_1.1.2_PBEsol_precision"
prefix = "Mn2B2"
outdir = "./"
verbosity="high"
wf_collect = .TRUE.
/

&SYSTEM
a = 4.11033e+00
angle1(2) = 0.00000e+00
angle1(3) = 0.00000e+00
angle2(2) = 0.00000e+00
angle2(3) = 0.00000e+00
b = 4.11037e+00
c = 2.16097e+01
cosab = 6.12323e-17
cosac = 6.12323e-17
degauss = 0.001
ecutrho = 1.20000e+03
ecutwfc = 1.00000e+02
hubbard_u(2) = 3.60000e+00
hubbard_u(3) = 3.60000e+00
ibrav = 12
lda_plus_u = .TRUE.
nat = 4
nspin = 2
ntyp = 3
occupations = "smearing"
smearing = "methfessel-paxton"
starting_magnetization(1) = 0.00000e+00
starting_magnetization(2) = 3.00000e-01
starting_magnetization(3) = -3.00000e-01
nbnd = 36

/

&ELECTRONS
conv_thr = 1.00000e-08
mixing_beta = 7.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
diagonalization = "david"
/



ATOMIC_SPECIES
B 10.81100 B_pbesol_v1.4.uspp.F.UPF
Mn1 54.93805 Mn_pbesol_v1.5.uspp.F.UPF
Mn2 54.93805 Mn_pbesol_v1.5.uspp.F.UPF



ATOMIC_POSITIONS {crystal}
Mn1 0.250000 0.380493 0.499998
Mn2 0.750000 0.880495 0.500000
B 0.250000 0.880505 0.499916
B 0.750000 0.380509 0.500082



K_POINTS crystal
144
0.00000000 0.00000000 0.00000000 6.944444e-03
0.00000000 0.08333333 0.00000000 6.944444e-03
0.00000000 0.16666667 0.00000000 6.944444e-03
...
0.91666667 0.91666667 0.00000000 6.944444e-03



epw.input file


--
&inputepw
prefix = 'Mn2B2'
amass(1) = 10.81100
amass(2) = 54.93805
amass(3) = 54.93805
outdir = './'
dvscf_dir = '/home/customer/Desktop/QE-Mn2B2/40-phono/save'


ep_coupling = .true.
! elph = .true.

epwwrite = .true.
epwread = .false.

etf_mem = 1
bands_skipped = 'exclude_bands = 1-6'

wannierize = .true.
nbndsub = 16
num_iter = 1000

iprint = 2


proj(1) = 'B:p'
proj(2) = 'Mn1:d'
proj(3) = 'Mn2:d'



iverbosity = 2

fsthick = 0.4 ! eV
degaussw = 0.01 ! eV

fermi_plot = .true.
ephwrite = .true.
eliashberg = .true.

laniso = .true.
limag = .true.
lpade = .true.

nsiter = 500
conv_thr_iaxis = 1.0d-5
wscut = 0.5 ! eV
muc = 0.05

nstemp = 2
temps = 10 20 50

nk1 = 12
nk2 = 12
nk3 = 1

nq1 = 4
nq2 = 4
nq3 = 1

mp_mesh_k = .true.
nkf1 = 48
nkf2 = 48
nkf3 = 1

nqf1 = 48
nqf2 = 48
nqf3 = 1
/

nscf.out file


Program PWSCF v.7.0 starts on 26Jun2022 at 12:41:59

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 16 processors

MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 16
105344 MiB available memory on the printing compute node when the environment starts

Waiting for input...
Reading input from standard input

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:
wrong startingpot: use default (2)

Atomic positions and unit cell read from directory:
./Mn2B2.save/
Atomic positions from file used, from input discarded


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 360 119 37 108096 20790 3507
Max 361 120 38 108111 20800 3520
Sum 5761 1917 593 1729607 332743 56199

Using Slab Decomposition



bravais-lattice index = 12
lattice parameter (alat) = 7.7674 a.u.
unit-cell volume = 2463.7858 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 36.00
number of Kohn-Sham states= 36
kinetic-energy cutoff = 100.0000 Ry
charge density cutoff = 1200.0000 Ry
Exchange-correlation= SLA PW PSX PSC
( 1 4 10 8 0 0 0)

celldm(1)= 7.767398 celldm(2)= 1.000010 celldm(3)= 5.257412
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) = ( 0.000000 1.000010 0.000000 )
a(3) = ( 0.000000 0.000000 5.257412 )

reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 0.000000 )
b(2) = ( 0.000000 0.999990 0.000000 )
b(3) = ( 0.000000 0.000000 0.190208 )


PseudoPot. # 1 for B read from file:
/home/customer/Software/SSSP_1.1.2_PBEsol_precision/B_pbesol_v1.4.uspp.F.UPF
MD5 check sum: 369b69bef2c3aeed4453bd8b804fd6a8
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 781 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 1.100 1.100 1.100


PseudoPot. # 2 for Mn read from file:
/home/customer/Software/SSSP_1.1.2_PBEsol_precision/Mn_pbesol_v1.5.uspp.F.UPF
MD5 check sum: 0716d5f563e6e95a34f9080f4c78c109
Pseudo is Ultrasoft + core correction, Zval = 15.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 859 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 8 coefficients, rinner = 0.950 0.950 0.950
0.950 0.950

PseudoPot. # 3 for Mn read from file:
/home/customer/Software/SSSP_1.1.2_PBEsol_precision/Mn_pbesol_v1.5.uspp.F.UPF
MD5 check sum: 0716d5f563e6e95a34f9080f4c78c109
Pseudo is Ultrasoft + core correction, Zval = 15.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 859 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 8 coefficients, rinner = 0.950 0.950 0.950
0.950 0.950

atomic species valence mass pseudopotential
B 3.00 10.81100 B ( 1.00)
Mn1 15.00 54.93805 Mn( 1.00)
Mn2 15.00 54.93805 Mn( 1.00)

Starting magnetic structure
atomic species magnetization
B 0.000
Mn1 0.300
Mn2 -0.300


Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Mn1 2 3.6000 0.0000 0.0000 0.0000
Mn2 2 3.6000 0.0000 0.0000 0.0000



2 Sym. Ops. (no inversion) found ( 1 have fractional translation)


s frac. trans.

isym = 1 identity

cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )

cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )


isym = 2 inv. 180 deg rotation - cart. axis [1,0,0]

cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.0000000 )

cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )


point group C_s (m)
there are 2 classes
the character table:

E s
A' 1.00 1.00
A'' 1.00 -1.00

the symmetry operations in each class and the name of the first element:

E 1
identity
s 2
inv. 180 deg rotation - cart. axis [1,0,0]

Cartesian axes

site n. atom positions (alat units)
1 Mn1 tau( 1) = ( 0.2500000 0.3804967 2.6286957 )
2 Mn2 tau( 2) = ( 0.7500000 0.8805036 2.6287062 )
3 B tau( 3) = ( 0.2500000 0.8805136 2.6282646 )
4 B tau( 4) = ( 0.7500000 0.3805127 2.6291373 )

Crystallographic axes

site n. atom positions (cryst. coord.)
1 Mn1 tau( 1) = ( 0.2500000 0.3804930 0.4999980 )
2 Mn2 tau( 2) = ( 0.7500000 0.8804950 0.5000000 )
3 B tau( 3) = ( 0.2500000 0.8805050 0.4999160 )
4 B tau( 4) = ( 0.7500000 0.3805090 0.5000820 )

number of k points= 144 Methfessel-Paxton smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444
k( 2) = ( 0.0000000 0.0833325 0.0000000), wk = 0.0069444

...
k( 144) = ( 0.9166667 0.9166577 0.0000000), wk = 0.0069444

cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444
k( 2) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0069444
...
k( 144) = ( 0.9166667 0.9166667 0.0000000), wk = 0.0069444

Dense grid: 1729607 G-vectors FFT dimensions: ( 90, 90, 480)

Smooth grid: 332743 G-vectors FFT dimensions: ( 50, 50, 270)

Dynamical RAM for wfc: 1.43 MB

Dynamical RAM for wfc (w. buffer): 1.43 MB

Dynamical RAM for U proj.: 0.40 MB

Dynamical RAM for U proj. (w. buff.): 0.40 MB

Dynamical RAM for str. fact: 4.95 MB

Dynamical RAM for local pot: 0.00 MB

Dynamical RAM for nlocal pot: 2.06 MB

Dynamical RAM for qrad: 8.33 MB

Dynamical RAM for rho,v,vnew: 21.02 MB

Dynamical RAM for G-vectors: 6.34 MB

Dynamical RAM for h,s,v(r/c): 0.24 MB

Dynamical RAM for <psi|beta>: 0.03 MB

Dynamical RAM for psi: 2.86 MB

Dynamical RAM for hpsi: 2.86 MB

Dynamical RAM for spsi: 2.86 MB

Dynamical RAM for wfcinit/wfcrot: 2.89 MB

Dynamical RAM for addusdens: 311.75 MB

Estimated static dynamical RAM per process > 62.26 MB

Estimated max dynamical RAM per process > 374.00 MB

Estimated total dynamical RAM > 5.84 GB

Check: negative core charge= -0.000002
Generating pointlists ...
new r_m : 0.2062 (alat units) 1.6020 (a.u.) for type 1
new r_m : 0.2062 (alat units) 1.6020 (a.u.) for type 2
new r_m : 0.2062 (alat units) 1.6020 (a.u.) for type 3

The potential is recalculated from file :
./Mn2B2.save/charge-density


negative rho (up, down): 1.063E-04 1.063E-04

HUBBARD ENERGY = 0.2284 (Ry)
Number of +U iterations with fixed ns = 0
Starting occupations:

Hubbard parameters (eV):
U( 2) = 3.6000
U( 3) = 3.6000

================= HUBBARD OCCUPATIONS ================
--------------------- ATOM 1 ----------------------
Tr[ns] (up, down, total) = 4.71709 1.32821 6.04530
Atomic magnetic moment = 3.38887
SPIN 1
eigenvalues:
0.896 0.897 0.967 0.967 0.990
eigenvectors (columns):
0.000 -0.000 -0.000 0.000 -1.000
0.000 0.000 -1.000 -0.000 0.000
0.000 -0.000 -0.000 1.000 0.000
-1.000 -0.000 -0.000 0.000 -0.000
-0.000 1.000 0.000 0.000 -0.000
occupation matrix ns (before diag.):
0.990 -0.000 -0.000 0.000 0.000
-0.000 0.967 -0.000 0.000 -0.000
-0.000 -0.000 0.967 0.000 0.000
0.000 0.000 0.000 0.896 -0.000
0.000 -0.000 0.000 -0.000 0.897
SPIN 2
eigenvalues:
0.061 0.102 0.102 0.273 0.791
eigenvectors (columns):
1.000 -0.000 0.000 -0.000 -0.000
0.000 -0.000 -1.000 -0.000 0.000
-0.000 -1.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 1.000
-0.000 0.000 0.000 -1.000 -0.000
occupation matrix ns (before diag.):
0.061 -0.000 0.000 -0.000 0.000
-0.000 0.102 -0.000 0.000 0.000
0.000 -0.000 0.102 -0.000 0.000
-0.000 0.000 -0.000 0.791 -0.000
0.000 0.000 0.000 -0.000 0.273
--------------------- ATOM 2 ----------------------
Tr[ns] (up, down, total) = 1.32821 4.71710 6.04531
Atomic magnetic moment = -3.38888
SPIN 1
eigenvalues:
0.061 0.102 0.102 0.273 0.791
eigenvectors (columns):
-1.000 0.000 -0.000 -0.000 -0.000
-0.000 -0.000 1.000 0.000 0.000
-0.000 -1.000 -0.000 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 1.000
0.000 0.000 0.000 -1.000 -0.000
occupation matrix ns (before diag.):
0.061 -0.000 -0.000 -0.000 0.000
-0.000 0.102 -0.000 0.000 -0.000
-0.000 -0.000 0.102 -0.000 0.000
-0.000 0.000 -0.000 0.791 -0.000
0.000 -0.000 0.000 -0.000 0.273
SPIN 2
eigenvalues:
0.896 0.897 0.967 0.967 0.990
eigenvectors (columns):
0.000 -0.000 0.000 -0.000 -1.000
0.000 -0.000 1.000 0.000 0.000
0.000 -0.000 0.000 -1.000 0.000
-1.000 -0.000 0.000 -0.000 -0.000
-0.000 1.000 0.000 -0.000 -0.000
occupation matrix ns (before diag.):
0.990 -0.000 -0.000 0.000 0.000
-0.000 0.967 -0.000 0.000 0.000
-0.000 -0.000 0.967 0.000 0.000
0.000 0.000 0.000 0.896 -0.000
0.000 0.000 0.000 -0.000 0.897

Number of occupied Hubbard levels = 12.0906
Atomic wfc used for LDA+U Projector are NOT orthogonalized
Starting wfcs are 34 randomized atomic wfcs + 2 random wfcs

Band Structure Calculation
Davidson diagonalization with overlap

Computing kpt #: 1 of 288
total cpu time spent up to now is 21.1 secs

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Computing kpt #: 102 of 288
total cpu time spent up to now is 586.6 secs

Computing kpt #: 103 of 288
total cpu time spent up to now is 605.2 secs

Computing kpt #: 104 of 288
total cpu time spent up to now is 620.8 secs

Computing kpt #: 105 of 288
total cpu time spent up to now is 638.6 secs

Computing kpt #: 106 of 288
total cpu time spent up to now is 654.8 secs

Computing kpt #: 107 of 288
total cpu time spent up to now is 670.4 secs

Computing kpt #: 108 of 288
total cpu time spent up to now is 685.5 secs

Computing kpt #: 109 of 288
total cpu time spent up to now is 700.7 secs

Computing kpt #: 110 of 288
total cpu time spent up to now is 716.6 secs

Computing kpt #: 111 of 288
total cpu time spent up to now is 732.2 secs

Computing kpt #: 112 of 288
total cpu time spent up to now is 747.8 secs

Computing kpt #: 113 of 288
total cpu time spent up to now is 765.8 secs

Computing kpt #: 114 of 288
total cpu time spent up to now is 780.5 secs

Computing kpt #: 115 of 288
total cpu time spent up to now is 799.0 secs

Computing kpt #: 116 of 288
total cpu time spent up to now is 812.6 secs

Computing kpt #: 117 of 288
total cpu time spent up to now is 828.8 secs

Computing kpt #: 118 of 288
total cpu time spent up to now is 844.4 secs

Computing kpt #: 119 of 288
total cpu time spent up to now is 860.0 secs

Computing kpt #: 120 of 288
total cpu time spent up to now is 874.9 secs

Computing kpt #: 121 of 288
total cpu time spent up to now is 889.4 secs

Computing kpt #: 122 of 288
total cpu time spent up to now is 904.3 secs

Computing kpt #: 123 of 288
total cpu time spent up to now is 919.9 secs

Computing kpt #: 124 of 288
total cpu time spent up to now is 935.9 secs

Computing kpt #: 125 of 288
total cpu time spent up to now is 951.0 secs

Computing kpt #: 126 of 288
total cpu time spent up to now is 964.7 secs

Computing kpt #: 127 of 288
total cpu time spent up to now is 981.1 secs

Computing kpt #: 128 of 288
total cpu time spent up to now is 994.8 secs

Computing kpt #: 129 of 288
total cpu time spent up to now is 1010.2 secs

Computing kpt #: 130 of 288
total cpu time spent up to now is 1027.8 secs

Computing kpt #: 131 of 288
total cpu time spent up to now is 1042.9 secs

Computing kpt #: 132 of 288
total cpu time spent up to now is 1057.9 secs

Computing kpt #: 133 of 288
total cpu time spent up to now is 1070.5 secs

Computing kpt #: 134 of 288
total cpu time spent up to now is 1082.8 secs

Computing kpt #: 135 of 288
total cpu time spent up to now is 1097.7 secs

Computing kpt #: 136 of 288
total cpu time spent up to now is 1112.9 secs

Computing kpt #: 137 of 288
total cpu time spent up to now is 1127.4 secs

Computing kpt #: 138 of 288
total cpu time spent up to now is 1141.5 secs

Computing kpt #: 139 of 288
total cpu time spent up to now is 1158.5 secs

Computing kpt #: 140 of 288
total cpu time spent up to now is 1172.1 secs

Computing kpt #: 141 of 288
total cpu time spent up to now is 1188.1 secs

Computing kpt #: 142 of 288
total cpu time spent up to now is 1202.9 secs

Computing kpt #: 143 of 288
total cpu time spent up to now is 1218.2 secs

Computing kpt #: 144 of 288
total cpu time spent up to now is 1230.0 secs

Computing kpt #: 145 of 288
total cpu time spent up to now is 1241.5 secs

Computing kpt #: 146 of 288
total cpu time spent up to now is 1253.5 secs

Computing kpt #: 147 of 288
total cpu time spent up to now is 1267.5 secs

Computing kpt #: 148 of 288
total cpu time spent up to now is 1282.1 secs

Computing kpt #: 149 of 288
total cpu time spent up to now is 1296.9 secs

Computing kpt #: 150 of 288
total cpu time spent up to now is 1310.7 secs

Computing kpt #: 151 of 288
total cpu time spent up to now is 1326.0 secs

Computing kpt #: 152 of 288
total cpu time spent up to now is 1339.9 secs

Computing kpt #: 153 of 288
total cpu time spent up to now is 1361.0 secs

Computing kpt #: 154 of 288
total cpu time spent up to now is 1380.8 secs

Computing kpt #: 155 of 288
total cpu time spent up to now is 1397.0 secs

Computing kpt #: 156 of 288
total cpu time spent up to now is 1410.8 secs

Computing kpt #: 157 of 288
total cpu time spent up to now is 1423.2 secs

Computing kpt #: 158 of 288
total cpu time spent up to now is 1435.1 secs

Computing kpt #: 159 of 288
total cpu time spent up to now is 1449.2 secs

Computing kpt #: 160 of 288
total cpu time spent up to now is 1464.0 secs

Computing kpt #: 161 of 288
total cpu time spent up to now is 1478.4 secs

Computing kpt #: 162 of 288
total cpu time spent up to now is 1492.4 secs

Computing kpt #: 163 of 288
total cpu time spent up to now is 1507.8 secs

Computing kpt #: 164 of 288
total cpu time spent up to now is 1522.4 secs

Computing kpt #: 165 of 288
total cpu time spent up to now is 1536.9 secs

Computing kpt #: 166 of 288
total cpu time spent up to now is 1554.5 secs

Computing kpt #: 167 of 288
total cpu time spent up to now is 1574.2 secs

Computing kpt #: 168 of 288
total cpu time spent up to now is 1590.7 secs

Computing kpt #: 169 of 288
total cpu time spent up to now is 1606.0 secs

Computing kpt #: 170 of 288
total cpu time spent up to now is 1621.7 secs

Computing kpt #: 171 of 288
total cpu time spent up to now is 1640.4 secs

Computing kpt #: 172 of 288
total cpu time spent up to now is 1655.5 secs

Computing kpt #: 173 of 288
total cpu time spent up to now is 1670.1 secs

Computing kpt #: 174 of 288
total cpu time spent up to now is 1684.1 secs

Computing kpt #: 175 of 288
total cpu time spent up to now is 1699.7 secs

Computing kpt #: 176 of 288
total cpu time spent up to now is 1713.1 secs

Computing kpt #: 177 of 288
total cpu time spent up to now is 1728.1 secs

Computing kpt #: 178 of 288
total cpu time spent up to now is 1742.7 secs

Computing kpt #: 179 of 288
total cpu time spent up to now is 1761.2 secs

Computing kpt #: 180 of 288
total cpu time spent up to now is 1781.4 secs

Computing kpt #: 181 of 288
total cpu time spent up to now is 1800.3 secs

Computing kpt #: 182 of 288
total cpu time spent up to now is 1816.3 secs

Computing kpt #: 183 of 288
total cpu time spent up to now is 1831.5 secs

Computing kpt #: 184 of 288
total cpu time spent up to now is 1845.7 secs

Computing kpt #: 185 of 288
total cpu time spent up to now is 1861.3 secs

Computing kpt #: 186 of 288
total cpu time spent up to now is 1874.2 secs

Computing kpt #: 187 of 288
total cpu time spent up to now is 1892.2 secs

Computing kpt #: 188 of 288
total cpu time spent up to now is 1905.9 secs

Computing kpt #: 189 of 288
total cpu time spent up to now is 1926.6 secs

Computing kpt #: 190 of 288
total cpu time spent up to now is 1946.6 secs

Computing kpt #: 191 of 288
total cpu time spent up to now is 1967.1 secs

Computing kpt #: 192 of 288
total cpu time spent up to now is 1988.5 secs

Computing kpt #: 193 of 288
total cpu time spent up to now is 2007.1 secs

Computing kpt #: 194 of 288
total cpu time spent up to now is 2024.8 secs

Computing kpt #: 195 of 288
total cpu time spent up to now is 2041.2 secs

Computing kpt #: 196 of 288
total cpu time spent up to now is 2057.2 secs

Computing kpt #: 197 of 288
total cpu time spent up to now is 2073.8 secs

Computing kpt #: 198 of 288
total cpu time spent up to now is 2087.6 secs

Computing kpt #: 199 of 288
total cpu time spent up to now is 2104.6 secs

Computing kpt #: 200 of 288
total cpu time spent up to now is 2118.8 secs

Computing kpt #: 201 of 288
total cpu time spent up to now is 2135.9 secs

Computing kpt #: 202 of 288
total cpu time spent up to now is 2157.5 secs

Computing kpt #: 203 of 288
total cpu time spent up to now is 2178.3 secs

Computing kpt #: 204 of 288
total cpu time spent up to now is 2204.5 secs

Computing kpt #: 205 of 288
total cpu time spent up to now is 2226.8 secs

Computing kpt #: 206 of 288
total cpu time spent up to now is 2246.8 secs

Computing kpt #: 207 of 288
total cpu time spent up to now is 2263.4 secs

Computing kpt #: 208 of 288
total cpu time spent up to now is 2278.0 secs

Computing kpt #: 209 of 288
total cpu time spent up to now is 2293.0 secs

Computing kpt #: 210 of 288
total cpu time spent up to now is 2309.9 secs

Computing kpt #: 211 of 288
total cpu time spent up to now is 2325.3 secs

Computing kpt #: 212 of 288
total cpu time spent up to now is 2343.5 secs

Computing kpt #: 213 of 288
total cpu time spent up to now is 2357.4 secs

Computing kpt #: 214 of 288
total cpu time spent up to now is 2370.1 secs

Computing kpt #: 215 of 288
total cpu time spent up to now is 2383.4 secs

Computing kpt #: 216 of 288
total cpu time spent up to now is 2397.8 secs

Computing kpt #: 217 of 288
total cpu time spent up to now is 2423.1 secs

Computing kpt #: 218 of 288
total cpu time spent up to now is 2450.9 secs

Computing kpt #: 219 of 288
total cpu time spent up to now is 2478.2 secs

Computing kpt #: 220 of 288
total cpu time spent up to now is 2503.2 secs

Computing kpt #: 221 of 288
total cpu time spent up to now is 2525.8 secs

Computing kpt #: 222 of 288
total cpu time spent up to now is 2545.3 secs

Computing kpt #: 223 of 288
total cpu time spent up to now is 2570.1 secs

Computing kpt #: 224 of 288
total cpu time spent up to now is 2587.2 secs

Computing kpt #: 225 of 288
total cpu time spent up to now is 2602.6 secs

Computing kpt #: 226 of 288
total cpu time spent up to now is 2620.4 secs

Computing kpt #: 227 of 288
total cpu time spent up to now is 2636.1 secs

Computing kpt #: 228 of 288
total cpu time spent up to now is 2652.0 secs

Computing kpt #: 229 of 288
total cpu time spent up to now is 2669.0 secs

Computing kpt #: 230 of 288
total cpu time spent up to now is 2694.0 secs

Computing kpt #: 231 of 288
total cpu time spent up to now is 2717.1 secs

Computing kpt #: 232 of 288
total cpu time spent up to now is 2739.5 secs

Computing kpt #: 233 of 288
total cpu time spent up to now is 2761.1 secs

Computing kpt #: 234 of 288
total cpu time spent up to now is 2781.9 secs

Computing kpt #: 235 of 288
total cpu time spent up to now is 2803.1 secs

Computing kpt #: 236 of 288
total cpu time spent up to now is 2821.5 secs

Computing kpt #: 237 of 288
total cpu time spent up to now is 2835.4 secs

Computing kpt #: 238 of 288
total cpu time spent up to now is 2848.0 secs

Computing kpt #: 239 of 288
total cpu time spent up to now is 2860.7 secs

Computing kpt #: 240 of 288
total cpu time spent up to now is 2874.2 secs

Computing kpt #: 241 of 288
total cpu time spent up to now is 2888.0 secs

Computing kpt #: 242 of 288
total cpu time spent up to now is 2902.4 secs

Computing kpt #: 243 of 288
total cpu time spent up to now is 2916.8 secs

Computing kpt #: 244 of 288
total cpu time spent up to now is 2932.9 secs

Computing kpt #: 245 of 288
total cpu time spent up to now is 2961.0 secs

Computing kpt #: 246 of 288
total cpu time spent up to now is 2986.9 secs

Computing kpt #: 247 of 288
total cpu time spent up to now is 3015.8 secs

Computing kpt #: 248 of 288
total cpu time spent up to now is 3035.7 secs

Computing kpt #: 249 of 288
total cpu time spent up to now is 3057.2 secs

Computing kpt #: 250 of 288
total cpu time spent up to now is 3075.1 secs

Computing kpt #: 251 of 288
total cpu time spent up to now is 3090.7 secs

Computing kpt #: 252 of 288
total cpu time spent up to now is 3104.8 secs

Computing kpt #: 253 of 288
total cpu time spent up to now is 3118.9 secs

Computing kpt #: 254 of 288
total cpu time spent up to now is 3132.6 secs

Computing kpt #: 255 of 288
total cpu time spent up to now is 3146.7 secs

Computing kpt #: 256 of 288
total cpu time spent up to now is 3161.9 secs

Computing kpt #: 257 of 288
total cpu time spent up to now is 3177.3 secs

Computing kpt #: 258 of 288
total cpu time spent up to now is 3189.6 secs

Computing kpt #: 259 of 288
total cpu time spent up to now is 3209.5 secs

Computing kpt #: 260 of 288
total cpu time spent up to now is 3231.4 secs

Computing kpt #: 261 of 288
total cpu time spent up to now is 3259.4 secs

Computing kpt #: 262 of 288
total cpu time spent up to now is 3283.6 secs

Computing kpt #: 263 of 288
total cpu time spent up to now is 3303.5 secs

Computing kpt #: 264 of 288
total cpu time spent up to now is 3322.1 secs

Computing kpt #: 265 of 288
total cpu time spent up to now is 3338.2 secs

Computing kpt #: 266 of 288
total cpu time spent up to now is 3352.2 secs

Computing kpt #: 267 of 288
total cpu time spent up to now is 3366.0 secs

Computing kpt #: 268 of 288
total cpu time spent up to now is 3380.9 secs

Computing kpt #: 269 of 288
total cpu time spent up to now is 3395.8 secs

Computing kpt #: 270 of 288
total cpu time spent up to now is 3408.9 secs

Computing kpt #: 271 of 288
total cpu time spent up to now is 3424.8 secs

Computing kpt #: 272 of 288
total cpu time spent up to now is 3438.6 secs

Computing kpt #: 273 of 288
total cpu time spent up to now is 3452.9 secs

Computing kpt #: 274 of 288
total cpu time spent up to now is 3477.8 secs

Computing kpt #: 275 of 288
total cpu time spent up to now is 3506.6 secs

Computing kpt #: 276 of 288
total cpu time spent up to now is 3531.2 secs

Computing kpt #: 277 of 288
total cpu time spent up to now is 3549.1 secs

Computing kpt #: 278 of 288
total cpu time spent up to now is 3564.7 secs

Computing kpt #: 279 of 288
total cpu time spent up to now is 3582.8 secs

Computing kpt #: 280 of 288
total cpu time spent up to now is 3599.1 secs

Computing kpt #: 281 of 288
total cpu time spent up to now is 3613.1 secs

Computing kpt #: 282 of 288
total cpu time spent up to now is 3626.3 secs

Computing kpt #: 283 of 288
total cpu time spent up to now is 3641.7 secs

Computing kpt #: 284 of 288
total cpu time spent up to now is 3655.3 secs

Computing kpt #: 285 of 288
total cpu time spent up to now is 3669.0 secs

Computing kpt #: 286 of 288
total cpu time spent up to now is 3683.8 secs

Computing kpt #: 287 of 288
total cpu time spent up to now is 3697.5 secs

Computing kpt #: 288 of 288
total cpu time spent up to now is 3709.4 secs

ethr = 2.78E-11, avg # of iterations = 50.8

total cpu time spent up to now is 3709.4 secs

End of band structure calculation

------ SPIN UP ------------


k = 0.0000 0.0000 0.0000 ( 41665 PWs) bands (ev):

-83.5202 -79.8478 -52.9019 -52.1367 -52.1367 -48.8607 -48.8607 -48.6772
-11.8709 -10.0125 -6.8243 -6.8242 -6.6981 -6.6410 -4.5390 -4.4538
-4.4537 -4.1562 -0.7564 -0.3828 -0.3653 -0.3652 -0.1414 0.4771
0.4771 1.5484 1.5848 1.7243 2.0100 2.7541 3.3288 3.7251
4.5659 5.3919 6.3528 7.0368

occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000

k = 0.0000 0.0833 0.0000 ( 41693 PWs) bands (ev):

-83.5203 -79.8477 -52.9019 -52.1366 -52.1366 -48.8609 -48.8608 -48.6772
-11.8123 -9.9776 -6.8774 -6.8220 -6.7348 -6.6559 -4.7472 -4.4585
-4.4197 -4.1853 -0.7822 -0.6418 -0.3673 -0.3656 0.1798 0.5135
0.5348 1.6037 1.7102 1.7876 2.0677 2.8152 3.3912 3.9112
4.6167 5.4506 5.9068 6.9961

occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
-0.0000 -0.0000 -0.0000 -0.0000

k = 0.0000 0.1667 0.0000 ( 41695 PWs) bands (ev):

-83.5206 -79.8474 -52.9018 -52.1363 -52.1363 -48.8614 -48.8611 -48.6773
-11.6397 -9.8810 -7.0087 -6.8291 -6.8158 -6.7191 -5.3134 -4.4291
-4.3354 -4.2505 -0.9348 -0.8318 -0.3728 -0.3250 0.5886 0.6235
0.6733 1.7647 1.9489 1.9768 2.2417 2.9965 3.5684 4.4663
4.7

[hlee]

Dear Michael Kong:

(from your nscf.in)

...
ibrav = 12
lda_plus_u = .TRUE.
nat = 4
nspin = 2
ntyp = 3
...

EPW is not compatible with nspin=2. Also it doesn't work with LDA+U.

Sincerely,

H. Lee

[shamlg123]

Dear Lee,
Thank you fro your reply. I will pay attention to this in furture.

Michael Kong