[QE-users] memory problem

Neelam Swarnkar neelamswarnkar35 at gmail.com
Tue Jul 7 14:20:03 CEST 2020


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
>
>
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