[QE-users] memory problem

Neelam Swarnkar neelamswarnkar35 at gmail.com
Tue Jul 7 10:18:49 CEST 2020


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
>>>>
>>>>
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