[QE-users] scf calculation 'killed' in the terminal with no error message in the output file.
Dr. Pabitra Mandal
pabitram.sosci at wbnsou.ac.in
Fri May 31 11:56:48 CEST 2024
I was running scf calculation and the calculation was stopped without any
error message in the output file. The calculation stopped with a message,
"killed" in the terminal. My aim is to perform an 'epsilon' calculation. I
am doing it on my laptop with RAM = 6 GB. Please see the
input file:
------------------------------------------
&CONTROL
calculation = "scf"
title='SiCGeC'
prefix='SiCGeC'
outdir = './tmp'
pseudo_dir = './pseudo'
restart_mode = "from_scratch"
/
&SYSTEM
ibrav = 0
ecutrho = 260.0
ecutwfc = 65.0
nat = 16
ntyp = 3
nosym=.true.
nbnd= 100
/
&ELECTRONS
conv_thr = 1e-06
electron_maxstep = 750
mixing_beta = 4.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
CELL_PARAMETERS (angstrom)
21.828198595 0.000000000 0.000000000
0.000000000 3.148371554 0.000000000
0.000000000 0.000000000 20.000000000
ATOMIC_SPECIES
C 12.0110 C.UPF
Si 28.0855 Si.UPF
Ge 72.6400 Ge.UPF
ATOMIC_POSITIONS (angstrom)
C 0.9455486984 1.5741857773 10.0000000000
Si 1.8049499371 0.0000000000 10.0000000000
C 3.5870032088 0.0000000000 10.0000000000
Si 4.4525208612 1.5741857773 10.0000000000
C 6.2344154894 1.5741857773 10.0000000000
Si 7.0998915909 0.0000000000 10.0000000000
C 8.8815549745 0.0000000000 10.0000000000
Si 9.7432695963 1.5741857773 10.0000000000
C 11.5165955854 1.5741857773 10.0000000000
Ge 12.4768938430 0.0000000000 10.0000000000
C 14.3311885416 0.0000000000 10.0000000000
Ge 15.2863411399 1.5741857773 10.0000000000
C 17.1409443637 1.5741857773 10.0000000000
Ge 18.0960379384 0.0000000000 10.0000000000
C 19.9507361509 0.0000000000 10.0000000000
Ge 20.9084348732 1.5741857773 10.0000000000
K_POINTS tpiba
112
0.1250000 0.1238066 0.5457047 0.008928571
0.3750000 0.1238066 0.5457047 0.008928571
0.6250000 0.1238066 0.5457047 0.008928571
0.8750000 0.1238066 0.5457047 0.008928571
0.1250000 0.3714199 0.5457047 0.008928571
0.3750000 0.3714199 0.5457047 0.008928571
0.6250000 0.3714199 0.5457047 0.008928571
0.8750000 0.3714199 0.5457047 0.008928571
0.1250000 0.6190332 0.5457047 0.008928571
0.3750000 0.6190332 0.5457047 0.008928571
0.6250000 0.6190332 0.5457047 0.008928571
0.8750000 0.6190332 0.5457047 0.008928571
0.1250000 0.8666465 0.5457047 0.008928571
0.3750000 0.8666465 0.5457047 0.008928571
0.6250000 0.8666465 0.5457047 0.008928571
0.8750000 0.8666465 0.5457047 0.008928571
0.1250000 1.1142598 0.5457047 0.008928571
0.3750000 1.1142598 0.5457047 0.008928571
0.6250000 1.1142598 0.5457047 0.008928571
0.8750000 1.1142598 0.5457047 0.008928571
0.1250000 1.3618730 0.5457047 0.008928571
0.3750000 1.3618730 0.5457047 0.008928571
0.6250000 1.3618730 0.5457047 0.008928571
0.8750000 1.3618730 0.5457047 0.008928571
0.1250000 1.6094863 0.5457047 0.008928571
0.3750000 1.6094863 0.5457047 0.008928571
0.6250000 1.6094863 0.5457047 0.008928571
0.8750000 1.6094863 0.5457047 0.008928571
0.1250000 1.8570996 0.5457047 0.008928571
0.3750000 1.8570996 0.5457047 0.008928571
0.6250000 1.8570996 0.5457047 0.008928571
0.8750000 1.8570996 0.5457047 0.008928571
0.1250000 2.1047129 0.5457047 0.008928571
0.3750000 2.1047129 0.5457047 0.008928571
0.6250000 2.1047129 0.5457047 0.008928571
0.8750000 2.1047129 0.5457047 0.008928571
0.1250000 2.3523261 0.5457047 0.008928571
0.3750000 2.3523261 0.5457047 0.008928571
0.6250000 2.3523261 0.5457047 0.008928571
0.8750000 2.3523261 0.5457047 0.008928571
0.1250000 2.5999394 0.5457047 0.008928571
0.3750000 2.5999394 0.5457047 0.008928571
0.6250000 2.5999394 0.5457047 0.008928571
0.8750000 2.5999394 0.5457047 0.008928571
0.1250000 2.8475527 0.5457047 0.008928571
0.3750000 2.8475527 0.5457047 0.008928571
0.6250000 2.8475527 0.5457047 0.008928571
0.8750000 2.8475527 0.5457047 0.008928571
0.1250000 3.0951660 0.5457047 0.008928571
0.3750000 3.0951660 0.5457047 0.008928571
0.6250000 3.0951660 0.5457047 0.008928571
0.8750000 3.0951660 0.5457047 0.008928571
0.1250000 3.3427793 0.5457047 0.008928571
0.3750000 3.3427793 0.5457047 0.008928571
0.6250000 3.3427793 0.5457047 0.008928571
0.8750000 3.3427793 0.5457047 0.008928571
0.1250000 3.5903925 0.5457047 0.008928571
0.3750000 3.5903925 0.5457047 0.008928571
0.6250000 3.5903925 0.5457047 0.008928571
0.8750000 3.5903925 0.5457047 0.008928571
0.1250000 3.8380058 0.5457047 0.008928571
0.3750000 3.8380058 0.5457047 0.008928571
0.6250000 3.8380058 0.5457047 0.008928571
0.8750000 3.8380058 0.5457047 0.008928571
0.1250000 4.0856191 0.5457047 0.008928571
0.3750000 4.0856191 0.5457047 0.008928571
0.6250000 4.0856191 0.5457047 0.008928571
0.8750000 4.0856191 0.5457047 0.008928571
0.1250000 4.3332324 0.5457047 0.008928571
0.3750000 4.3332324 0.5457047 0.008928571
0.6250000 4.3332324 0.5457047 0.008928571
0.8750000 4.3332324 0.5457047 0.008928571
0.1250000 4.5808456 0.5457047 0.008928571
0.3750000 4.5808456 0.5457047 0.008928571
0.6250000 4.5808456 0.5457047 0.008928571
0.8750000 4.5808456 0.5457047 0.008928571
0.1250000 4.8284589 0.5457047 0.008928571
0.3750000 4.8284589 0.5457047 0.008928571
0.6250000 4.8284589 0.5457047 0.008928571
0.8750000 4.8284589 0.5457047 0.008928571
0.1250000 5.0760722 0.5457047 0.008928571
0.3750000 5.0760722 0.5457047 0.008928571
0.6250000 5.0760722 0.5457047 0.008928571
0.8750000 5.0760722 0.5457047 0.008928571
0.1250000 5.3236855 0.5457047 0.008928571
0.3750000 5.3236855 0.5457047 0.008928571
0.6250000 5.3236855 0.5457047 0.008928571
0.8750000 5.3236855 0.5457047 0.008928571
0.1250000 5.5712988 0.5457047 0.008928571
0.3750000 5.5712988 0.5457047 0.008928571
0.6250000 5.5712988 0.5457047 0.008928571
0.8750000 5.5712988 0.5457047 0.008928571
0.1250000 5.8189120 0.5457047 0.008928571
0.3750000 5.8189120 0.5457047 0.008928571
0.6250000 5.8189120 0.5457047 0.008928571
0.8750000 5.8189120 0.5457047 0.008928571
0.1250000 6.0665253 0.5457047 0.008928571
0.3750000 6.0665253 0.5457047 0.008928571
0.6250000 6.0665253 0.5457047 0.008928571
0.8750000 6.0665253 0.5457047 0.008928571
0.1250000 6.3141386 0.5457047 0.008928571
0.3750000 6.3141386 0.5457047 0.008928571
0.6250000 6.3141386 0.5457047 0.008928571
0.8750000 6.3141386 0.5457047 0.008928571
0.1250000 6.5617519 0.5457047 0.008928571
0.3750000 6.5617519 0.5457047 0.008928571
0.6250000 6.5617519 0.5457047 0.008928571
0.8750000 6.5617519 0.5457047 0.008928571
0.1250000 6.8093651 0.5457047 0.008928571
0.3750000 6.8093651 0.5457047 0.008928571
0.6250000 6.8093651 0.5457047 0.008928571
0.8750000 6.8093651 0.5457047 0.008928571
-------------------------------------------------------------
output file:
-------------------------------------------------------------
Program PWSCF v.6.8 starts on 30May2024 at 19:40:44
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 1 processors
MPI processes distributed on 1 nodes
4798 MiB available memory on the printing compute node when the
environment starts
Reading input from SiCGeC.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
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 5093 5093 1619 656793 656793 118603
Using Slab Decomposition
Title:
SiCGeC
bravais-lattice index = 0
lattice parameter (alat) = 41.2493 a.u.
unit-cell volume = 9275.3536 (a.u.)^3
number of atoms/cell = 16
number of atomic types = 3
number of electrons = 104.00
number of Kohn-Sham states= 100
kinetic-energy cutoff = 65.0000 Ry
charge density cutoff = 260.0000 Ry
scf convergence threshold = 1.0E-06
mixing beta = 0.4000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 41.249317 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) = ( 0.000000 0.144234 0.000000 )
a(3) = ( 0.000000 0.000000 0.916246 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 6.933171 0.000000 )
b(3) = ( 0.000000 0.000000 1.091410 )
PseudoPot. # 1 for C read from file:
./pseudo/C.UPF
MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1248 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
PseudoPot. # 2 for Si read from file:
./pseudo/Si.UPF
MD5 check sum: 02fab3f35e82123ef5bf1cb05d5b1a5e
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1510 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
PseudoPot. # 3 for Ge read from file:
./pseudo/Ge.UPF
MD5 check sum: 087fa14d6c89b52166990835c3b338da
Pseudo is Norm-conserving + core correction, Zval = 14.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1560 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
atomic species valence mass pseudopotential
C 4.00 12.01100 C ( 1.00)
Si 4.00 28.08550 Si( 1.00)
Ge 14.00 72.64000 Ge( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0433178 0.0721171 0.4581230
)
2 Si tau( 2) = ( 0.0826889 0.0000000 0.4581230
)
3 C tau( 3) = ( 0.1643289 0.0000000 0.4581230
)
4 Si tau( 4) = ( 0.2039802 0.0721171 0.4581230
)
5 C tau( 5) = ( 0.2856129 0.0721171 0.4581230
)
6 Si tau( 6) = ( 0.3252624 0.0000000 0.4581230
)
7 C tau( 7) = ( 0.4068845 0.0000000 0.4581230
)
8 Si tau( 8) = ( 0.4463616 0.0721171 0.4581230
)
9 C tau( 9) = ( 0.5276017 0.0721171 0.4581230
)
10 Ge tau( 10) = ( 0.5715952 0.0000000 0.4581230
)
11 C tau( 11) = ( 0.6565447 0.0000000 0.4581230
)
12 Ge tau( 12) = ( 0.7003025 0.0721171 0.4581230
)
13 C tau( 13) = ( 0.7852661 0.0721171 0.4581230
)
14 Ge tau( 14) = ( 0.8290211 0.0000000 0.4581230
)
15 C tau( 15) = ( 0.9139891 0.0000000 0.4581230
)
16 Ge tau( 16) = ( 0.9578635 0.0721171 0.4581230
)
number of k points= 112
Number of k-points >= 100: set verbosity='high' to print them.
Dense grid: 656793 G-vectors FFT dimensions: ( 216, 32, 200)
-------------------------------------------------------------------------------------------------
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