So, how to reduce the vacuum, and choose the correct atomic positions. On Tue, Jul 7, 2020, 3:04 PM Giuseppe Mattioli <[email protected]> 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 <[email protected]>: > > > 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 < > [email protected]> > > 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 < > [email protected]> > >> 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 < > >>> [email protected]> 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 < > >>>> [email protected]> 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 < > >>>>> [email protected]> 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 < > >>>>>> [email protected]> 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 [email protected] > >>>>>>> https://lists.quantum-espresso.org/mailman/listinfo/users > >>>>>> > >>>>>> > >>>>>> _______________________________________________ > >>>>>> Quantum ESPRESSO is supported by MaX > >>>>>> (www.max-centre.eu/quantum-espresso) > >>>>>> users mailing list > >>>>>> [email protected]:// > 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 [email protected] > >>>>>> 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: <[email protected]> > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > >
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