[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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