Dear Neelam
bravais-lattice index = 4
lattice parameter (alat) = 46.2265 a.u.
unit-cell volume = 86924.5388 (a.u.)^3
Your hexagonal (ibrav=4) supercell has a=46.2265 a.u. and c=46.9710
a.u., that is, a huge cell volume of 86924.5388 (a.u.)^3, as reported
in your output file. Not only this huge cell requires a lot of memory,
as stated in your output
Estimated max dynamical RAM per process > 11.48 GB
but your small bunch of atoms (24) is scattered in a meaningless
structure around this huge cell. If you have no supervisor that can
guide you, please at least check carefully with some visual
editor/viewer of atomic structures (xcrysden can be a good choice)
your input file before starting the calculation. 99% of weird errors
depend on very wrong atomic positions.
HTH
Giuseppe
Quoting Neelam Swarnkar <[email protected]>:
output file
Program PWSCF v.6.3 starts on 7Jul2020 at 13:32:49
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);
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
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) = 3
file Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4S 3D
renormalized
file Sb.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S
renormalized
Subspace diagonalization in iterative solution of the eigenvalue
problem:
a serial algorithm will be used
Found symmetry operation: I + ( 0.5000 0.0000 0.0000)
This is a supercell, fractional translations are disabled
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 20017 15937 4093 2328127 1647611 215359
bravais-lattice index = 4
lattice parameter (alat) = 46.2265 a.u.
unit-cell volume = 86924.5388 (a.u.)^3
number of atoms/cell = 24
number of atomic types = 2
number of electrons = 204.00
number of Kohn-Sham states= 102
kinetic-energy cutoff = 27.0000 Ry
charge density cutoff = 136.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.6000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
celldm(1)= 46.226480 celldm(2)= 0.000000 celldm(3)= 1.016107
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 1.016107 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 -0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 -0.000000 0.984149 )
PseudoPot. # 1 for Zn read from file:
./Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF
MD5 check sum: 7217f78799bfc6aaa3738bf4cd09bafd
Pseudo is Projector augmented-wave + core cor, Zval = 12.0
Generated using "atomic" code by A. Dal Corso v.6.2.2
Shape of augmentation charge: PSQ
Using radial grid of 1201 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 Sb read from file:
./Sb.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: 8701ebd98ea0ddfeeee3c5089d2d8acc
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
Generated using "atomic" code by A. Dal Corso v.6.2.2
Shape of augmentation charge: PSQ
Using radial grid of 1243 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
Zn 12.00 60.00000 Zn( 1.00)
Sb 5.00 102.00000 Sb( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 Zn tau( 1) = ( 0.0669875 0.7499997 0.0163664
)
2 Zn tau( 2) = ( -0.4330125 0.7499997 0.0163664
)
3 Zn tau( 3) = ( 0.5080535 0.0000000 0.8799737
)
4 Zn tau( 4) = ( 0.0080535 0.0000000 0.8799737
)
5 Zn tau( 5) = ( 0.4249590 0.0139491 0.0000000
)
6 Zn tau( 6) = ( 0.9249590 0.0139491 0.0000000
)
7 Zn tau( 7) = ( 0.5669875 0.4330127 0.4916869
)
8 Zn tau( 8) = ( 0.0669875 0.4330127 0.4916869
)
9 Zn tau( 9) = ( 0.4249590 0.5490385 0.5080533
)
10 Zn tau( 10) = ( -0.0750410 0.5490385 0.5080533
)
11 Zn tau( 11) = ( 0.5080535 0.4190636 0.6441862
)
12 Zn tau( 12) = ( 0.0080535 0.4190636 0.6441862
)
13 Sb tau( 13) = ( 0.4330125 0.1160258 0.9997402
)
14 Sb tau( 14) = ( -0.0669875 0.1160258 0.9997402
)
15 Sb tau( 15) = ( 0.4919465 0.0000000 0.1361329
)
16 Sb tau( 16) = ( 0.9919465 0.0000000 0.1361329
)
17 Sb tau( 17) = ( 0.0750410 0.8520763 0.0000000
)
18 Sb tau( 18) = ( -0.4249590 0.8520763 0.0000000
)
19 Sb tau( 19) = ( -0.0669875 0.4330127 0.5244197
)
20 Sb tau( 20) = ( 0.4330125 0.4330127 0.5244197
)
21 Sb tau( 21) = ( 0.0750410 0.3169869 0.5080533
)
22 Sb tau( 22) = ( 0.5750410 0.3169869 0.5080533
)
23 Sb tau( 23) = ( -0.0080535 0.4469618 0.3719204
)
24 Sb tau( 24) = ( 0.4919465 0.4469618 0.3719204
)
number of k points= 4
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
k( 2) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.3333333
k( 3) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.3333333
k( 4) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.3333333
Dense grid: 2328127 G-vectors FFT dimensions: ( 180, 180, 180)
Smooth grid: 1647611 G-vectors FFT dimensions: ( 160, 160, 160)
Estimated max dynamical RAM per process > 11.17 GB
Check: negative/imaginary core charge= -0.000002 0.000000
Initial potential from superposition of free atoms
Check: negative starting charge= -0.128417
starting charge 203.94778, renormalised to 204.00000
On Tue, Jul 7, 2020 at 1:47 PM Neelam Swarnkar <[email protected]>
wrote:
input file
&control
calculation = 'scf',
prefix = 'Zn4Sb3_exc1',
outdir = './tmp/'
pseudo_dir = './'
verbosity = 'low'
/
&system
ibrav = 4,
celldm(1)= 46.2264804,
celldm(3)= 1.016106614,
nat = 24,
ntyp = 2,
ecutwfc = 27,
ecutrho = 136
/
&electrons
mixing_beta = 0.6
/
ATOMIC_SPECIES
Zn 60.00 Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF
Sb 102.00 Sb.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
Zn 0.5000000000000000 0.8660250000000000 0.0161070000000001
Zn 0.0000000000000000 0.8660250000000000 0.0161070000000001
Zn 0.5080535000000000 0.0000000000000000 0.8660250000000000
Zn 0.0080534999999999 0.0000000000000000 0.8660250000000000
Zn 0.4330125000000000 0.0161070000000001 0.0000000000000000
Zn 0.9330125000000000 0.0161070000000001 0.0000000000000000
Zn 0.8169875000000000 0.5000000000000000 0.4838930000000000
Zn 0.3169875000000000 0.5000000000000000 0.4838930000000000
Zn 0.7419465000000001 0.6339750000000000 0.5000000000000000
Zn 0.2419465000000000 0.6339750000000000 0.5000000000000000
Zn 0.7500000000000000 0.4838930000000000 0.6339750000000000
Zn 0.2500000000000000 0.4838930000000000 0.6339750000000000
Sb 0.5000000000000000 0.1339750000000000 0.9838929999999999
Sb 0.0000000000000000 0.1339750000000000 0.9838929999999999
Sb 0.4919465000000000 0.0000000000000000 0.1339750000000000
Sb 0.9919465000000000 0.0000000000000000 0.1339750000000000
Sb 0.5669875000000000 0.9838929999999999 0.0000000000000000
Sb 0.0669875000000000 0.9838929999999999 0.0000000000000000
Sb 0.1830125000000000 0.5000000000000000 0.5161070000000000
Sb 0.6830125000000000 0.5000000000000000 0.5161070000000000
Sb 0.2580535000000000 0.3660250000000000 0.5000000000000000
Sb 0.7580534999999999 0.3660250000000000 0.5000000000000000
Sb 0.2500000000000000 0.5161070000000000 0.3660250000000000
Sb 0.7500000000000000 0.5161070000000000 0.3660250000000000
K_POINTS (automatic)
2 1 1 0 0 0
On Tue, Jul 7, 2020 at 1:28 PM Neelam Swarnkar <[email protected]>
wrote:
output file
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);
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
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) = 3
file Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4S
3D renormalized
file Sb.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S
renormalized
Subspace diagonalization in iterative solution of the eigenvalue
problem:
a serial algorithm will be used
Found symmetry operation: I + ( 0.5000 0.0000 0.0000)
This is a supercell, fractional translations are disabled
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 20017 15937 4093 2328127 1647611 215359
bravais-lattice index = 4
lattice parameter (alat) = 46.2265 a.u.
unit-cell volume = 86924.5388 (a.u.)^3
number of atoms/cell = 24
number of atomic types = 2
number of electrons = 204.00
number of Kohn-Sham states= 122
kinetic-energy cutoff = 27.0000 Ry
charge density cutoff = 136.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.6000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
celldm(1)= 46.226480 celldm(2)= 0.000000 celldm(3)= 1.016107
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 1.016107 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 -0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 -0.000000 0.984149 )
PseudoPot. # 1 for Zn read from file:
./Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF
MD5 check sum: 7217f78799bfc6aaa3738bf4cd09bafd
Pseudo is Projector augmented-wave + core cor, Zval = 12.0
Generated using "atomic" code by A. Dal Corso v.6.2.2
Shape of augmentation charge: PSQ
Using radial grid of 1201 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 Sb read from file:
./Sb.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: 8701ebd98ea0ddfeeee3c5089d2d8acc
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
Generated using "atomic" code by A. Dal Corso v.6.2.2
Shape of augmentation charge: PSQ
Using radial grid of 1243 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
Zn 12.00 60.00000 Zn( 1.00)
Sb 5.00 102.00000 Sb( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 Zn tau( 1) = ( 0.0669875 0.7499997
0.0163664 )
2 Zn tau( 2) = ( -0.4330125 0.7499997
0.0163664 )
3 Zn tau( 3) = ( 0.5080535 0.0000000
0.8799737 )
4 Zn tau( 4) = ( 0.0080535 0.0000000
0.8799737 )
5 Zn tau( 5) = ( 0.4249590 0.0139491
0.0000000 )
6 Zn tau( 6) = ( 0.9249590 0.0139491
0.0000000 )
7 Zn tau( 7) = ( 0.5669875 0.4330127
0.4916869 )
8 Zn tau( 8) = ( 0.0669875 0.4330127
0.4916869 )
9 Zn tau( 9) = ( 0.4249590 0.5490385
0.5080533 )
10 Zn tau( 10) = ( -0.0750410 0.5490385
0.5080533 )
11 Zn tau( 11) = ( 0.5080535 0.4190636
0.6441862 )
12 Zn tau( 12) = ( 0.0080535 0.4190636
0.6441862 )
13 Sb tau( 13) = ( 0.4330125 0.1160258
0.9997402 )
14 Sb tau( 14) = ( -0.0669875 0.1160258
0.9997402 )
15 Sb tau( 15) = ( 0.4919465 0.0000000
0.1361329 )
16 Sb tau( 16) = ( 0.9919465 0.0000000
0.1361329 )
17 Sb tau( 17) = ( 0.0750410 0.8520763
0.0000000 )
18 Sb tau( 18) = ( -0.4249590 0.8520763
0.0000000 )
19 Sb tau( 19) = ( -0.0669875 0.4330127
0.5244197 )
20 Sb tau( 20) = ( 0.4330125 0.4330127
0.5244197 )
21 Sb tau( 21) = ( 0.0750410 0.3169869
0.5080533 )
22 Sb tau( 22) = ( 0.5750410 0.3169869
0.5080533 )
23 Sb tau( 23) = ( -0.0080535 0.4469618
0.3719204 )
24 Sb tau( 24) = ( 0.4919465 0.4469618
0.3719204 )
number of k points= 4 gaussian smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk =
1.0000000
k( 2) = ( -0.5000000 -0.2886751 0.0000000), wk =
0.3333333
k( 3) = ( 0.5000000 -0.2886751 0.0000000), wk =
0.3333333
k( 4) = ( 0.0000000 -0.5773503 0.0000000), wk =
0.3333333
Dense grid: 2328127 G-vectors FFT dimensions: ( 180, 180, 180)
Smooth grid: 1647611 G-vectors FFT dimensions: ( 160, 160, 160)
Estimated max dynamical RAM per process > 11.48 GB
Check: negative/imaginary core charge= -0.000002 0.000000
Initial potential from superposition of free atoms
Check: negative starting charge= -0.128417
On Tue, Jul 7, 2020 at 1:27 PM Neelam Swarnkar <
[email protected]> wrote:
Dear Expert and all
Here i am sharing my input file
&control
calculation = 'scf',
prefix = 'Zn4Sb3_exc1',
outdir = './tmp/'
pseudo_dir = './'
verbosity = 'low'
/
&system
ibrav = 4,
celldm(1)= 46.2264804,
celldm(3)= 1.016106614,
nat = 24,
ntyp = 2,
occupations='smearing', degauss=0.02,
ecutwfc = 27,
ecutrho = 136
/
&electrons
mixing_beta = 0.6
/
ATOMIC_SPECIES
Zn 60.00 Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF
Sb 102.00 Sb.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
Zn 0.5000000000000000 0.8660250000000000 0.0161070000000001
Zn 0.0000000000000000 0.8660250000000000 0.0161070000000001
Zn 0.5080535000000000 0.0000000000000000 0.8660250000000000
Zn 0.0080534999999999 0.0000000000000000 0.8660250000000000
Zn 0.4330125000000000 0.0161070000000001 0.0000000000000000
Zn 0.9330125000000000 0.0161070000000001 0.0000000000000000
Zn 0.8169875000000000 0.5000000000000000 0.4838930000000000
Zn 0.3169875000000000 0.5000000000000000 0.4838930000000000
Zn 0.7419465000000001 0.6339750000000000 0.5000000000000000
Zn 0.2419465000000000 0.6339750000000000 0.5000000000000000
Zn 0.7500000000000000 0.4838930000000000 0.6339750000000000
Zn 0.2500000000000000 0.4838930000000000 0.6339750000000000
Sb 0.5000000000000000 0.1339750000000000 0.9838929999999999
Sb 0.0000000000000000 0.1339750000000000 0.9838929999999999
Sb 0.4919465000000000 0.0000000000000000 0.1339750000000000
Sb 0.9919465000000000 0.0000000000000000 0.1339750000000000
Sb 0.5669875000000000 0.9838929999999999 0.0000000000000000
Sb 0.0669875000000000 0.9838929999999999 0.0000000000000000
Sb 0.1830125000000000 0.5000000000000000 0.5161070000000000
Sb 0.6830125000000000 0.5000000000000000 0.5161070000000000
Sb 0.2580535000000000 0.3660250000000000 0.5000000000000000
Sb 0.7580534999999999 0.3660250000000000 0.5000000000000000
Sb 0.2500000000000000 0.5161070000000000 0.3660250000000000
Sb 0.7500000000000000 0.5161070000000000 0.3660250000000000
K_POINTS (automatic)
2 1 1 0 0 0
On Mon, Jul 6, 2020 at 5:49 PM Neelam Swarnkar <
[email protected]> wrote:
I am sharing my input and output files here. also the screenshot of
error .
input file
&control
calculation = 'scf',
prefix = 'Zn4Sb3_exc1',
outdir = './tmp/'
pseudo_dir = './'
verbosity = 'low'
/
&system
ibrav = 4,
celldm(1)= 46.2264804,
celldm(3)= 1.016106614,
nat = 24,
ntyp = 2,
occupations='smearing', degauss=0.02,
ecutwfc = 27,
ecutrho = 136
/
&electrons
mixing_beta = 0.6
/
ATOMIC_SPECIES
Zn 60.00 Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF
Sb 102.00 Sb.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
Zn 0.5000000000000000 0.8660250000000000 0.0161070000000001
Zn 0.0000000000000000 0.8660250000000000 0.0161070000000001
Zn 0.5080535000000000 0.0000000000000000 0.8660250000000000
Zn 0.0080534999999999 0.0000000000000000 0.8660250000000000
Zn 0.4330125000000000 0.0161070000000001 0.0000000000000000
Zn 0.9330125000000000 0.0161070000000001 0.0000000000000000
Zn 0.8169875000000000 0.5000000000000000 0.4838930000000000
Zn 0.3169875000000000 0.5000000000000000 0.4838930000000000
Zn 0.7419465000000001 0.6339750000000000 0.5000000000000000
Zn 0.2419465000000000 0.6339750000000000 0.5000000000000000
Zn 0.7500000000000000 0.4838930000000000 0.6339750000000000
Zn 0.2500000000000000 0.4838930000000000 0.6339750000000000
Sb 0.5000000000000000 0.1339750000000000 0.9838929999999999
Sb 0.0000000000000000 0.1339750000000000 0.9838929999999999
Sb 0.4919465000000000 0.0000000000000000 0.1339750000000000
Sb 0.9919465000000000 0.0000000000000000 0.1339750000000000
Sb 0.5669875000000000 0.9838929999999999 0.0000000000000000
Sb 0.0669875000000000 0.9838929999999999 0.0000000000000000
Sb 0.1830125000000000 0.5000000000000000 0.5161070000000000
Sb 0.6830125000000000 0.5000000000000000 0.5161070000000000
Sb 0.2580535000000000 0.3660250000000000 0.5000000000000000
Sb 0.7580534999999999 0.3660250000000000 0.5000000000000000
Sb 0.2500000000000000 0.5161070000000000 0.3660250000000000
Sb 0.7500000000000000 0.5161070000000000 0.3660250000000000
K_POINTS (automatic)
2 1 1 0 0 0
output
Program PWSCF v.6.3 starts on 6Jul2020 at 14:29:48
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);
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
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) = 3
file Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4S
3D renormalized
file Sb.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S
renormalized
Subspace diagonalization in iterative solution of the eigenvalue
problem:
a serial algorithm will be used
Found symmetry operation: I + ( 0.5000 0.0000 0.0000)
This is a supercell, fractional translations are disabled
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth
PW
Sum 20017 15937 4093 2328127 1647611
215359
bravais-lattice index = 4
lattice parameter (alat) = 46.2265 a.u.
unit-cell volume = 86924.5388 (a.u.)^3
number of atoms/cell = 24
number of atomic types = 2
number of electrons = 204.00
number of Kohn-Sham states= 122
kinetic-energy cutoff = 27.0000 Ry
charge density cutoff = 136.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.6000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
celldm(1)= 46.226480 celldm(2)= 0.000000 celldm(3)= 1.016107
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 1.016107 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 -0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 -0.000000 0.984149 )
PseudoPot. # 1 for Zn read from file:
./Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF
MD5 check sum: 7217f78799bfc6aaa3738bf4cd09bafd
Pseudo is Projector augmented-wave + core cor, Zval = 12.0
Generated using "atomic" code by A. Dal Corso v.6.2.2
Shape of augmentation charge: PSQ
Using radial grid of 1201 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 Sb read from file:
./Sb.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: 8701ebd98ea0ddfeeee3c5089d2d8acc
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
Generated using "atomic" code by A. Dal Corso v.6.2.2
Shape of augmentation charge: PSQ
Using radial grid of 1243 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
Zn 12.00 60.00000 Zn( 1.00)
Sb 5.00 102.00000 Sb( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 Zn tau( 1) = ( 0.0669875 0.7499997
0.0163664 )
2 Zn tau( 2) = ( -0.4330125 0.7499997
0.0163664 )
3 Zn tau( 3) = ( 0.5080535 0.0000000
0.8799737 )
4 Zn tau( 4) = ( 0.0080535 0.0000000
0.8799737 )
5 Zn tau( 5) = ( 0.4249590 0.0139491
0.0000000 )
6 Zn tau( 6) = ( 0.9249590 0.0139491
0.0000000 )
7 Zn tau( 7) = ( 0.5669875 0.4330127
0.4916869 )
8 Zn tau( 8) = ( 0.0669875 0.4330127
0.4916869 )
9 Zn tau( 9) = ( 0.4249590 0.5490385
0.5080533 )
10 Zn tau( 10) = ( -0.0750410 0.5490385
0.5080533 )
11 Zn tau( 11) = ( 0.5080535 0.4190636
0.6441862 )
12 Zn tau( 12) = ( 0.0080535 0.4190636
0.6441862 )
13 Sb tau( 13) = ( 0.4330125 0.1160258
0.9997402 )
14 Sb tau( 14) = ( -0.0669875 0.1160258
0.9997402 )
15 Sb tau( 15) = ( 0.4919465 0.0000000
0.1361329 )
16 Sb tau( 16) = ( 0.9919465 0.0000000
0.1361329 )
17 Sb tau( 17) = ( 0.0750410 0.8520763
0.0000000 )
18 Sb tau( 18) = ( -0.4249590 0.8520763
0.0000000 )
19 Sb tau( 19) = ( -0.0669875 0.4330127
0.5244197 )
20 Sb tau( 20) = ( 0.4330125 0.4330127
0.5244197 )
21 Sb tau( 21) = ( 0.0750410 0.3169869
0.5080533 )
22 Sb tau( 22) = ( 0.5750410 0.3169869
0.5080533 )
23 Sb tau( 23) = ( -0.0080535 0.4469618
0.3719204 )
24 Sb tau( 24) = ( 0.4919465 0.4469618
0.3719204 )
number of k points= 4 gaussian smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk =
1.0000000
k( 2) = ( -0.5000000 -0.2886751 0.0000000), wk =
0.3333333
k( 3) = ( 0.5000000 -0.2886751 0.0000000), wk =
0.3333333
k( 4) = ( 0.0000000 -0.5773503 0.0000000), wk =
0.3333333
Dense grid: 2328127 G-vectors FFT dimensions: ( 180, 180,
180)
Smooth grid: 1647611 G-vectors FFT dimensions: ( 160, 160,
160)
Estimated max dynamical RAM per process > 11.48 GB
Check: negative/imaginary core charge= -0.000002 0.000000
Initial potential from superposition of free atoms
Check: negative starting charge= -0.128417
On Mon, Jul 6, 2020 at 3:39 PM Oleksandr Motornyi <
[email protected]> wrote:
Dear Neelam
Other than this, it would be useful if you could also show the
in/output files of your system. While it does not seem large the memory
usage depends on the atoms/pseudopotentials you are using, size of the
vacuum (if any).
Best
Oleksandr
On 06/07/2020 11:52, Michal Krompiec wrote:
Dear Neelam,
I am by no means an expert, but from my limited experience I can say
that 4GB of RAM is not a lot, to put it mildly - but at the
same time, your
system isn't large. In this case, I wouldn't use any parallelization on
k-points (pw.x -npool 1) and make use of symmetry as much as possible
(correct ibrav instead of ibrav=0). You can save memory by
reducing ecutwfc
(at the expense of accuracy) - so try choosing pseudopotentials
which give
you desired accuracy at the lowest ecutwfc (use
https://www.materialscloud.org/discover/sssp to guide you).
Best,
Michal
On Mon, 6 Jul 2020 at 10:27, Neelam Swarnkar <
[email protected]> wrote:
Dear expert and all
I am making the supercell of 2x1x1 total 24 no of atoms, and perform
scf calculation .but there is memory related problem currently
i am using
4gb RAM.
What can i do to solve this problem?
Thanks in advance
Neelam
_______________________________________________
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_______________________________________________
Quantum ESPRESSO is supported by MaX
(www.max-centre.eu/quantum-espresso)
users mailing list
[email protected]https://lists.quantum-espresso.org/mailman/listinfo/users
--
Oleksandr Motornyi
PhD, Data Scientist
France
_______________________________________________
Quantum ESPRESSO is supported by MaX (
www.max-centre.eu/quantum-espresso)
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GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <[email protected]>
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