[QE-users] memory problem
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Tue Jul 7 11:34:11 CEST 2020
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
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