Thanks for reply. On Tue, Jul 7, 2020, 7:15 PM Giuseppe Mattioli <[email protected]> wrote:
> > You must know, because this is the system you want to study, which I > do not know! > Best > Giuseppe > > Quoting Neelam Swarnkar <[email protected]>: > > > 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 > >> > >> > > > > 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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