[QE-users] memory problem
Neelam Swarnkar
neelamswarnkar35 at gmail.com
Tue Jul 7 15:55:25 CEST 2020
Thanks for reply.
On Tue, Jul 7, 2020, 7:15 PM Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
wrote:
>
> You must know, because this is the system you want to study, which I
> do not know!
> Best
> Giuseppe
>
> Quoting Neelam Swarnkar <neelamswarnkar35 at gmail.com>:
>
> > So, how to reduce the vacuum, and choose the correct atomic positions.
> >
> > On Tue, Jul 7, 2020, 3:04 PM Giuseppe Mattioli <
> giuseppe.mattioli at ism.cnr.it>
> > wrote:
> >
> >>
> >> 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 <neelamswarnkar35 at gmail.com>:
> >>
> >> > 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 <
> >> neelamswarnkar35 at gmail.com>
> >> > 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 <
> >> neelamswarnkar35 at gmail.com>
> >> >> 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 <
> >> >>> neelamswarnkar35 at gmail.com> 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 <
> >> >>>> neelamswarnkar35 at gmail.com> 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 <
> >> >>>>> oleksandr.motornyi at polytechnique.edu> 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 <
> >> >>>>>> neelamswarnkar35 at gmail.com> 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
> >> >>>>>>>
> >> >>>>>>> _______________________________________________
> >> >>>>>>> Quantum ESPRESSO is supported by MaX (
> >> >>>>>>> www.max-centre.eu/quantum-espresso)
> >> >>>>>>> users mailing list users at lists.quantum-espresso.org
> >> >>>>>>> https://lists.quantum-espresso.org/mailman/listinfo/users
> >> >>>>>>
> >> >>>>>>
> >> >>>>>> _______________________________________________
> >> >>>>>> Quantum ESPRESSO is supported by MaX
> >> >>>>>> (www.max-centre.eu/quantum-espresso)
> >> >>>>>> users mailing list
> >> >>>>>> users at lists.quantum-espresso.orghttps://
> >> 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)
> >> >>>>>> users mailing list users at lists.quantum-espresso.org
> >> >>>>>> https://lists.quantum-espresso.org/mailman/listinfo/users
> >> >>>>>
> >> >>>>>
> >>
> >>
> >>
> >> 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: <giuseppe.mattioli at ism.cnr.it>
> >>
> >> _______________________________________________
> >> Quantum ESPRESSO is supported by MaX (
> www.max-centre.eu/quantum-espresso)
> >> users mailing list users at lists.quantum-espresso.org
> >> https://lists.quantum-espresso.org/mailman/listinfo/users
> >>
> >>
>
>
>
> 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: <giuseppe.mattioli at ism.cnr.it>
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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