<div dir="auto">Thanks for reply.</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jul 7, 2020, 7:15 PM Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
You must know, because this is the system you want to study, which I <br>
do not know!<br>
Best<br>
Giuseppe<br>
<br>
Quoting Neelam Swarnkar <<a href="mailto:neelamswarnkar35@gmail.com" target="_blank" rel="noreferrer">neelamswarnkar35@gmail.com</a>>:<br>
<br>
> So, how to reduce the vacuum, and choose the correct atomic positions.<br>
><br>
> On Tue, Jul 7, 2020, 3:04 PM Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank" rel="noreferrer">giuseppe.mattioli@ism.cnr.it</a>><br>
> wrote:<br>
><br>
>><br>
>> Dear Neelam<br>
>><br>
>> > bravais-lattice index = 4<br>
>> > lattice parameter (alat) = 46.2265 a.u.<br>
>> > unit-cell volume = 86924.5388 (a.u.)^3<br>
>><br>
>> Your hexagonal (ibrav=4) supercell has a=46.2265 a.u. and c=46.9710<br>
>> a.u., that is, a huge cell volume of 86924.5388 (a.u.)^3, as reported<br>
>> in your output file. Not only this huge cell requires a lot of memory,<br>
>> as stated in your output<br>
>><br>
>> Estimated max dynamical RAM per process > 11.48 GB<br>
>><br>
>> but your small bunch of atoms (24) is scattered in a meaningless<br>
>> structure around this huge cell. If you have no supervisor that can<br>
>> guide you, please at least check carefully with some visual<br>
>> editor/viewer of atomic structures (xcrysden can be a good choice)<br>
>> your input file before starting the calculation. 99% of weird errors<br>
>> depend on very wrong atomic positions.<br>
>> HTH<br>
>> Giuseppe<br>
>><br>
>> Quoting Neelam Swarnkar <<a href="mailto:neelamswarnkar35@gmail.com" target="_blank" rel="noreferrer">neelamswarnkar35@gmail.com</a>>:<br>
>><br>
>> > output file<br>
>> > Program PWSCF v.6.3 starts on 7Jul2020 at 13:32:49<br>
>> ><br>
>> > This program is part of the open-source Quantum ESPRESSO suite<br>
>> > for quantum simulation of materials; please cite<br>
>> > "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
>> > "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br>
>> > URL <a href="http://www.quantum-espresso.org" rel="noreferrer noreferrer" target="_blank">http://www.quantum-espresso.org</a>",<br>
>> > in publications or presentations arising from this work. More<br>
>> details<br>
>> > at<br>
>> > <a href="http://www.quantum-espresso.org/quote" rel="noreferrer noreferrer" target="_blank">http://www.quantum-espresso.org/quote</a><br>
>> ><br>
>> > Parallel version (MPI), running on 1 processors<br>
>> ><br>
>> > MPI processes distributed on 1 nodes<br>
>> > Waiting for input...<br>
>> > Reading input from standard input<br>
>> ><br>
>> > Current dimensions of program PWSCF are:<br>
>> > Max number of different atomic species (ntypx) = 10<br>
>> > Max number of k-points (npk) = 40000<br>
>> > Max angular momentum in pseudopotentials (lmaxx) = 3<br>
>> > file Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4S<br>
>> 3D<br>
>> > renormalized<br>
>> > file Sb.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S<br>
>> > renormalized<br>
>> ><br>
>> > Subspace diagonalization in iterative solution of the eigenvalue<br>
>> > problem:<br>
>> > a serial algorithm will be used<br>
>> ><br>
>> > Found symmetry operation: I + ( 0.5000 0.0000 0.0000)<br>
>> > This is a supercell, fractional translations are disabled<br>
>> ><br>
>> > G-vector sticks info<br>
>> > --------------------<br>
>> > sticks: dense smooth PW G-vecs: dense smooth PW<br>
>> > Sum 20017 15937 4093 2328127 1647611 215359<br>
>> ><br>
>> ><br>
>> ><br>
>> > bravais-lattice index = 4<br>
>> > lattice parameter (alat) = 46.2265 a.u.<br>
>> > unit-cell volume = 86924.5388 (a.u.)^3<br>
>> > number of atoms/cell = 24<br>
>> > number of atomic types = 2<br>
>> > number of electrons = 204.00<br>
>> > number of Kohn-Sham states= 102<br>
>> > kinetic-energy cutoff = 27.0000 Ry<br>
>> > charge density cutoff = 136.0000 Ry<br>
>> > convergence threshold = 1.0E-06<br>
>> > mixing beta = 0.6000<br>
>> > number of iterations used = 8 plain mixing<br>
>> > Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)<br>
>> ><br>
>> > celldm(1)= 46.226480 celldm(2)= 0.000000 celldm(3)= 1.016107<br>
>> > celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000<br>
>> ><br>
>> > crystal axes: (cart. coord. in units of alat)<br>
>> > a(1) = ( 1.000000 0.000000 0.000000 )<br>
>> > a(2) = ( -0.500000 0.866025 0.000000 )<br>
>> > a(3) = ( 0.000000 0.000000 1.016107 )<br>
>> ><br>
>> > reciprocal axes: (cart. coord. in units 2 pi/alat)<br>
>> > b(1) = ( 1.000000 0.577350 -0.000000 )<br>
>> > b(2) = ( 0.000000 1.154701 0.000000 )<br>
>> > b(3) = ( 0.000000 -0.000000 0.984149 )<br>
>> ><br>
>> ><br>
>> > PseudoPot. # 1 for Zn read from file:<br>
>> > ./Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF<br>
>> > MD5 check sum: 7217f78799bfc6aaa3738bf4cd09bafd<br>
>> > Pseudo is Projector augmented-wave + core cor, Zval = 12.0<br>
>> > Generated using "atomic" code by A. Dal Corso v.6.2.2<br>
>> > Shape of augmentation charge: PSQ<br>
>> > Using radial grid of 1201 points, 6 beta functions with:<br>
>> > l(1) = 0<br>
>> > l(2) = 0<br>
>> > l(3) = 1<br>
>> > l(4) = 1<br>
>> > l(5) = 2<br>
>> > l(6) = 2<br>
>> > Q(r) pseudized with 0 coefficients<br>
>> ><br>
>> ><br>
>> > PseudoPot. # 2 for Sb read from file:<br>
>> > ./Sb.pbe-n-kjpaw_psl.1.0.0.UPF<br>
>> > MD5 check sum: 8701ebd98ea0ddfeeee3c5089d2d8acc<br>
>> > Pseudo is Projector augmented-wave + core cor, Zval = 5.0<br>
>> > Generated using "atomic" code by A. Dal Corso v.6.2.2<br>
>> > Shape of augmentation charge: PSQ<br>
>> > Using radial grid of 1243 points, 6 beta functions with:<br>
>> > l(1) = 0<br>
>> > l(2) = 0<br>
>> > l(3) = 1<br>
>> > l(4) = 1<br>
>> > l(5) = 2<br>
>> > l(6) = 2<br>
>> > Q(r) pseudized with 0 coefficients<br>
>> ><br>
>> ><br>
>> > atomic species valence mass pseudopotential<br>
>> > Zn 12.00 60.00000 Zn( 1.00)<br>
>> > Sb 5.00 102.00000 Sb( 1.00)<br>
>> ><br>
>> > No symmetry found<br>
>> ><br>
>> ><br>
>> ><br>
>> > Cartesian axes<br>
>> ><br>
>> > site n. atom positions (alat units)<br>
>> > 1 Zn tau( 1) = ( 0.0669875 0.7499997<br>
>> 0.0163664<br>
>> > )<br>
>> > 2 Zn tau( 2) = ( -0.4330125 0.7499997<br>
>> 0.0163664<br>
>> > )<br>
>> > 3 Zn tau( 3) = ( 0.5080535 0.0000000<br>
>> 0.8799737<br>
>> > )<br>
>> > 4 Zn tau( 4) = ( 0.0080535 0.0000000<br>
>> 0.8799737<br>
>> > )<br>
>> > 5 Zn tau( 5) = ( 0.4249590 0.0139491<br>
>> 0.0000000<br>
>> > )<br>
>> > 6 Zn tau( 6) = ( 0.9249590 0.0139491<br>
>> 0.0000000<br>
>> > )<br>
>> > 7 Zn tau( 7) = ( 0.5669875 0.4330127<br>
>> 0.4916869<br>
>> > )<br>
>> > 8 Zn tau( 8) = ( 0.0669875 0.4330127<br>
>> 0.4916869<br>
>> > )<br>
>> > 9 Zn tau( 9) = ( 0.4249590 0.5490385<br>
>> 0.5080533<br>
>> > )<br>
>> > 10 Zn tau( 10) = ( -0.0750410 0.5490385<br>
>> 0.5080533<br>
>> > )<br>
>> > 11 Zn tau( 11) = ( 0.5080535 0.4190636<br>
>> 0.6441862<br>
>> > )<br>
>> > 12 Zn tau( 12) = ( 0.0080535 0.4190636<br>
>> 0.6441862<br>
>> > )<br>
>> > 13 Sb tau( 13) = ( 0.4330125 0.1160258<br>
>> 0.9997402<br>
>> > )<br>
>> > 14 Sb tau( 14) = ( -0.0669875 0.1160258<br>
>> 0.9997402<br>
>> > )<br>
>> > 15 Sb tau( 15) = ( 0.4919465 0.0000000<br>
>> 0.1361329<br>
>> > )<br>
>> > 16 Sb tau( 16) = ( 0.9919465 0.0000000<br>
>> 0.1361329<br>
>> > )<br>
>> > 17 Sb tau( 17) = ( 0.0750410 0.8520763<br>
>> 0.0000000<br>
>> > )<br>
>> > 18 Sb tau( 18) = ( -0.4249590 0.8520763<br>
>> 0.0000000<br>
>> > )<br>
>> > 19 Sb tau( 19) = ( -0.0669875 0.4330127<br>
>> 0.5244197<br>
>> > )<br>
>> > 20 Sb tau( 20) = ( 0.4330125 0.4330127<br>
>> 0.5244197<br>
>> > )<br>
>> > 21 Sb tau( 21) = ( 0.0750410 0.3169869<br>
>> 0.5080533<br>
>> > )<br>
>> > 22 Sb tau( 22) = ( 0.5750410 0.3169869<br>
>> 0.5080533<br>
>> > )<br>
>> > 23 Sb tau( 23) = ( -0.0080535 0.4469618<br>
>> 0.3719204<br>
>> > )<br>
>> > 24 Sb tau( 24) = ( 0.4919465 0.4469618<br>
>> 0.3719204<br>
>> > )<br>
>> ><br>
>> > number of k points= 4<br>
>> > cart. coord. in units 2pi/alat<br>
>> > k( 1) = ( 0.0000000 0.0000000 0.0000000), wk =<br>
>> 1.0000000<br>
>> > k( 2) = ( -0.5000000 -0.2886751 0.0000000), wk =<br>
>> 0.3333333<br>
>> > k( 3) = ( 0.5000000 -0.2886751 0.0000000), wk =<br>
>> 0.3333333<br>
>> > k( 4) = ( 0.0000000 -0.5773503 0.0000000), wk =<br>
>> 0.3333333<br>
>> ><br>
>> > Dense grid: 2328127 G-vectors FFT dimensions: ( 180, 180, 180)<br>
>> ><br>
>> > Smooth grid: 1647611 G-vectors FFT dimensions: ( 160, 160, 160)<br>
>> ><br>
>> > Estimated max dynamical RAM per process > 11.17 GB<br>
>> ><br>
>> > Check: negative/imaginary core charge= -0.000002 0.000000<br>
>> ><br>
>> > Initial potential from superposition of free atoms<br>
>> > Check: negative starting charge= -0.128417<br>
>> ><br>
>> > starting charge 203.94778, renormalised to 204.00000<br>
>> ><br>
>> > On Tue, Jul 7, 2020 at 1:47 PM Neelam Swarnkar <<br>
>> <a href="mailto:neelamswarnkar35@gmail.com" target="_blank" rel="noreferrer">neelamswarnkar35@gmail.com</a>><br>
>> > wrote:<br>
>> ><br>
>> >> input file<br>
>> >> &control<br>
>> >> calculation = 'scf',<br>
>> >> prefix = 'Zn4Sb3_exc1',<br>
>> >> outdir = './tmp/'<br>
>> >> pseudo_dir = './'<br>
>> >> verbosity = 'low'<br>
>> >><br>
>> >> /<br>
>> >> &system<br>
>> >> ibrav = 4,<br>
>> >> celldm(1)= 46.2264804,<br>
>> >> celldm(3)= 1.016106614,<br>
>> >> nat = 24,<br>
>> >> ntyp = 2,<br>
>> >><br>
>> >> ecutwfc = 27,<br>
>> >> ecutrho = 136<br>
>> >><br>
>> >> /<br>
>> >> &electrons<br>
>> >> mixing_beta = 0.6<br>
>> >> /<br>
>> >><br>
>> >> ATOMIC_SPECIES<br>
>> >> Zn 60.00 Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF<br>
>> >> Sb 102.00 Sb.pbe-n-kjpaw_psl.1.0.0.UPF<br>
>> >><br>
>> >><br>
>> >> ATOMIC_POSITIONS {crystal}<br>
>> >> Zn 0.5000000000000000 0.8660250000000000 0.0161070000000001<br>
>> >> Zn 0.0000000000000000 0.8660250000000000 0.0161070000000001<br>
>> >> Zn 0.5080535000000000 0.0000000000000000 0.8660250000000000<br>
>> >> Zn 0.0080534999999999 0.0000000000000000 0.8660250000000000<br>
>> >> Zn 0.4330125000000000 0.0161070000000001 0.0000000000000000<br>
>> >> Zn 0.9330125000000000 0.0161070000000001 0.0000000000000000<br>
>> >> Zn 0.8169875000000000 0.5000000000000000 0.4838930000000000<br>
>> >> Zn 0.3169875000000000 0.5000000000000000 0.4838930000000000<br>
>> >> Zn 0.7419465000000001 0.6339750000000000 0.5000000000000000<br>
>> >> Zn 0.2419465000000000 0.6339750000000000 0.5000000000000000<br>
>> >> Zn 0.7500000000000000 0.4838930000000000 0.6339750000000000<br>
>> >> Zn 0.2500000000000000 0.4838930000000000 0.6339750000000000<br>
>> >> Sb 0.5000000000000000 0.1339750000000000 0.9838929999999999<br>
>> >> Sb 0.0000000000000000 0.1339750000000000 0.9838929999999999<br>
>> >> Sb 0.4919465000000000 0.0000000000000000 0.1339750000000000<br>
>> >> Sb 0.9919465000000000 0.0000000000000000 0.1339750000000000<br>
>> >> Sb 0.5669875000000000 0.9838929999999999 0.0000000000000000<br>
>> >> Sb 0.0669875000000000 0.9838929999999999 0.0000000000000000<br>
>> >> Sb 0.1830125000000000 0.5000000000000000 0.5161070000000000<br>
>> >> Sb 0.6830125000000000 0.5000000000000000 0.5161070000000000<br>
>> >> Sb 0.2580535000000000 0.3660250000000000 0.5000000000000000<br>
>> >> Sb 0.7580534999999999 0.3660250000000000 0.5000000000000000<br>
>> >> Sb 0.2500000000000000 0.5161070000000000 0.3660250000000000<br>
>> >> Sb 0.7500000000000000 0.5161070000000000 0.3660250000000000<br>
>> >><br>
>> >><br>
>> >> K_POINTS (automatic)<br>
>> >> 2 1 1 0 0 0<br>
>> >><br>
>> >> On Tue, Jul 7, 2020 at 1:28 PM Neelam Swarnkar <<br>
>> <a href="mailto:neelamswarnkar35@gmail.com" target="_blank" rel="noreferrer">neelamswarnkar35@gmail.com</a>><br>
>> >> wrote:<br>
>> >><br>
>> >>><br>
>> >>> output file<br>
>> >>><br>
>> >>> This program is part of the open-source Quantum ESPRESSO suite<br>
>> >>> for quantum simulation of materials; please cite<br>
>> >>> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502<br>
>> (2009);<br>
>> >>> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901<br>
>> (2017);<br>
>> >>> URL <a href="http://www.quantum-espresso.org" rel="noreferrer noreferrer" target="_blank">http://www.quantum-espresso.org</a>",<br>
>> >>> in publications or presentations arising from this work. More<br>
>> >>> details at<br>
>> >>> <a href="http://www.quantum-espresso.org/quote" rel="noreferrer noreferrer" target="_blank">http://www.quantum-espresso.org/quote</a><br>
>> >>><br>
>> >>> Parallel version (MPI), running on 1 processors<br>
>> >>><br>
>> >>> MPI processes distributed on 1 nodes<br>
>> >>> Waiting for input...<br>
>> >>> Reading input from standard input<br>
>> >>><br>
>> >>> Current dimensions of program PWSCF are:<br>
>> >>> Max number of different atomic species (ntypx) = 10<br>
>> >>> Max number of k-points (npk) = 40000<br>
>> >>> Max angular momentum in pseudopotentials (lmaxx) = 3<br>
>> >>> file Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4S<br>
>> >>> 3D renormalized<br>
>> >>> file Sb.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S<br>
>> >>> renormalized<br>
>> >>><br>
>> >>> Subspace diagonalization in iterative solution of the eigenvalue<br>
>> >>> problem:<br>
>> >>> a serial algorithm will be used<br>
>> >>><br>
>> >>> Found symmetry operation: I + ( 0.5000 0.0000 0.0000)<br>
>> >>> This is a supercell, fractional translations are disabled<br>
>> >>><br>
>> >>> G-vector sticks info<br>
>> >>> --------------------<br>
>> >>> sticks: dense smooth PW G-vecs: dense smooth<br>
>> PW<br>
>> >>> Sum 20017 15937 4093 2328127 1647611<br>
>> 215359<br>
>> >>><br>
>> >>><br>
>> >>><br>
>> >>> bravais-lattice index = 4<br>
>> >>> lattice parameter (alat) = 46.2265 a.u.<br>
>> >>> unit-cell volume = 86924.5388 (a.u.)^3<br>
>> >>> number of atoms/cell = 24<br>
>> >>> number of atomic types = 2<br>
>> >>> number of electrons = 204.00<br>
>> >>> number of Kohn-Sham states= 122<br>
>> >>> kinetic-energy cutoff = 27.0000 Ry<br>
>> >>> charge density cutoff = 136.0000 Ry<br>
>> >>> convergence threshold = 1.0E-06<br>
>> >>> mixing beta = 0.6000<br>
>> >>> number of iterations used = 8 plain mixing<br>
>> >>> Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)<br>
>> >>><br>
>> >>> celldm(1)= 46.226480 celldm(2)= 0.000000 celldm(3)=<br>
>> 1.016107<br>
>> >>> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)=<br>
>> 0.000000<br>
>> >>><br>
>> >>> crystal axes: (cart. coord. in units of alat)<br>
>> >>> a(1) = ( 1.000000 0.000000 0.000000 )<br>
>> >>> a(2) = ( -0.500000 0.866025 0.000000 )<br>
>> >>> a(3) = ( 0.000000 0.000000 1.016107 )<br>
>> >>><br>
>> >>> reciprocal axes: (cart. coord. in units 2 pi/alat)<br>
>> >>> b(1) = ( 1.000000 0.577350 -0.000000 )<br>
>> >>> b(2) = ( 0.000000 1.154701 0.000000 )<br>
>> >>> b(3) = ( 0.000000 -0.000000 0.984149 )<br>
>> >>><br>
>> >>><br>
>> >>> PseudoPot. # 1 for Zn read from file:<br>
>> >>> ./Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF<br>
>> >>> MD5 check sum: 7217f78799bfc6aaa3738bf4cd09bafd<br>
>> >>> Pseudo is Projector augmented-wave + core cor, Zval = 12.0<br>
>> >>> Generated using "atomic" code by A. Dal Corso v.6.2.2<br>
>> >>> Shape of augmentation charge: PSQ<br>
>> >>> Using radial grid of 1201 points, 6 beta functions with:<br>
>> >>> l(1) = 0<br>
>> >>> l(2) = 0<br>
>> >>> l(3) = 1<br>
>> >>> l(4) = 1<br>
>> >>> l(5) = 2<br>
>> >>> l(6) = 2<br>
>> >>> Q(r) pseudized with 0 coefficients<br>
>> >>><br>
>> >>><br>
>> >>> PseudoPot. # 2 for Sb read from file:<br>
>> >>> ./Sb.pbe-n-kjpaw_psl.1.0.0.UPF<br>
>> >>> MD5 check sum: 8701ebd98ea0ddfeeee3c5089d2d8acc<br>
>> >>> Pseudo is Projector augmented-wave + core cor, Zval = 5.0<br>
>> >>> Generated using "atomic" code by A. Dal Corso v.6.2.2<br>
>> >>> Shape of augmentation charge: PSQ<br>
>> >>> Using radial grid of 1243 points, 6 beta functions with:<br>
>> >>> l(1) = 0<br>
>> >>> l(2) = 0<br>
>> >>> l(3) = 1<br>
>> >>> l(4) = 1<br>
>> >>> l(5) = 2<br>
>> >>> l(6) = 2<br>
>> >>> Q(r) pseudized with 0 coefficients<br>
>> >>><br>
>> >>><br>
>> >>> atomic species valence mass pseudopotential<br>
>> >>> Zn 12.00 60.00000 Zn( 1.00)<br>
>> >>> Sb 5.00 102.00000 Sb( 1.00)<br>
>> >>><br>
>> >>> No symmetry found<br>
>> >>><br>
>> >>><br>
>> >>><br>
>> >>> Cartesian axes<br>
>> >>><br>
>> >>> site n. atom positions (alat units)<br>
>> >>> 1 Zn tau( 1) = ( 0.0669875 0.7499997<br>
>> >>> 0.0163664 )<br>
>> >>> 2 Zn tau( 2) = ( -0.4330125 0.7499997<br>
>> >>> 0.0163664 )<br>
>> >>> 3 Zn tau( 3) = ( 0.5080535 0.0000000<br>
>> >>> 0.8799737 )<br>
>> >>> 4 Zn tau( 4) = ( 0.0080535 0.0000000<br>
>> >>> 0.8799737 )<br>
>> >>> 5 Zn tau( 5) = ( 0.4249590 0.0139491<br>
>> >>> 0.0000000 )<br>
>> >>> 6 Zn tau( 6) = ( 0.9249590 0.0139491<br>
>> >>> 0.0000000 )<br>
>> >>> 7 Zn tau( 7) = ( 0.5669875 0.4330127<br>
>> >>> 0.4916869 )<br>
>> >>> 8 Zn tau( 8) = ( 0.0669875 0.4330127<br>
>> >>> 0.4916869 )<br>
>> >>> 9 Zn tau( 9) = ( 0.4249590 0.5490385<br>
>> >>> 0.5080533 )<br>
>> >>> 10 Zn tau( 10) = ( -0.0750410 0.5490385<br>
>> >>> 0.5080533 )<br>
>> >>> 11 Zn tau( 11) = ( 0.5080535 0.4190636<br>
>> >>> 0.6441862 )<br>
>> >>> 12 Zn tau( 12) = ( 0.0080535 0.4190636<br>
>> >>> 0.6441862 )<br>
>> >>> 13 Sb tau( 13) = ( 0.4330125 0.1160258<br>
>> >>> 0.9997402 )<br>
>> >>> 14 Sb tau( 14) = ( -0.0669875 0.1160258<br>
>> >>> 0.9997402 )<br>
>> >>> 15 Sb tau( 15) = ( 0.4919465 0.0000000<br>
>> >>> 0.1361329 )<br>
>> >>> 16 Sb tau( 16) = ( 0.9919465 0.0000000<br>
>> >>> 0.1361329 )<br>
>> >>> 17 Sb tau( 17) = ( 0.0750410 0.8520763<br>
>> >>> 0.0000000 )<br>
>> >>> 18 Sb tau( 18) = ( -0.4249590 0.8520763<br>
>> >>> 0.0000000 )<br>
>> >>> 19 Sb tau( 19) = ( -0.0669875 0.4330127<br>
>> >>> 0.5244197 )<br>
>> >>> 20 Sb tau( 20) = ( 0.4330125 0.4330127<br>
>> >>> 0.5244197 )<br>
>> >>> 21 Sb tau( 21) = ( 0.0750410 0.3169869<br>
>> >>> 0.5080533 )<br>
>> >>> 22 Sb tau( 22) = ( 0.5750410 0.3169869<br>
>> >>> 0.5080533 )<br>
>> >>> 23 Sb tau( 23) = ( -0.0080535 0.4469618<br>
>> >>> 0.3719204 )<br>
>> >>> 24 Sb tau( 24) = ( 0.4919465 0.4469618<br>
>> >>> 0.3719204 )<br>
>> >>><br>
>> >>> number of k points= 4 gaussian smearing, width (Ry)= 0.0200<br>
>> >>> cart. coord. in units 2pi/alat<br>
>> >>> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk =<br>
>> >>> 1.0000000<br>
>> >>> k( 2) = ( -0.5000000 -0.2886751 0.0000000), wk =<br>
>> >>> 0.3333333<br>
>> >>> k( 3) = ( 0.5000000 -0.2886751 0.0000000), wk =<br>
>> >>> 0.3333333<br>
>> >>> k( 4) = ( 0.0000000 -0.5773503 0.0000000), wk =<br>
>> >>> 0.3333333<br>
>> >>><br>
>> >>> Dense grid: 2328127 G-vectors FFT dimensions: ( 180, 180,<br>
>> 180)<br>
>> >>><br>
>> >>> Smooth grid: 1647611 G-vectors FFT dimensions: ( 160, 160,<br>
>> 160)<br>
>> >>><br>
>> >>> Estimated max dynamical RAM per process > 11.48 GB<br>
>> >>><br>
>> >>> Check: negative/imaginary core charge= -0.000002 0.000000<br>
>> >>><br>
>> >>> Initial potential from superposition of free atoms<br>
>> >>> Check: negative starting charge= -0.128417<br>
>> >>><br>
>> >>> On Tue, Jul 7, 2020 at 1:27 PM Neelam Swarnkar <<br>
>> >>> <a href="mailto:neelamswarnkar35@gmail.com" target="_blank" rel="noreferrer">neelamswarnkar35@gmail.com</a>> wrote:<br>
>> >>><br>
>> >>>> Dear Expert and all<br>
>> >>>><br>
>> >>>> Here i am sharing my input file<br>
>> >>>> &control<br>
>> >>>> calculation = 'scf',<br>
>> >>>> prefix = 'Zn4Sb3_exc1',<br>
>> >>>> outdir = './tmp/'<br>
>> >>>> pseudo_dir = './'<br>
>> >>>> verbosity = 'low'<br>
>> >>>><br>
>> >>>> /<br>
>> >>>> &system<br>
>> >>>> ibrav = 4,<br>
>> >>>> celldm(1)= 46.2264804,<br>
>> >>>> celldm(3)= 1.016106614,<br>
>> >>>> nat = 24,<br>
>> >>>> ntyp = 2,<br>
>> >>>> occupations='smearing', degauss=0.02,<br>
>> >>>> ecutwfc = 27,<br>
>> >>>> ecutrho = 136<br>
>> >>>><br>
>> >>>> /<br>
>> >>>> &electrons<br>
>> >>>> mixing_beta = 0.6<br>
>> >>>> /<br>
>> >>>><br>
>> >>>> ATOMIC_SPECIES<br>
>> >>>> Zn 60.00 Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF<br>
>> >>>> Sb 102.00 Sb.pbe-n-kjpaw_psl.1.0.0.UPF<br>
>> >>>><br>
>> >>>><br>
>> >>>> ATOMIC_POSITIONS {crystal}<br>
>> >>>> Zn 0.5000000000000000 0.8660250000000000 0.0161070000000001<br>
>> >>>> Zn 0.0000000000000000 0.8660250000000000 0.0161070000000001<br>
>> >>>> Zn 0.5080535000000000 0.0000000000000000 0.8660250000000000<br>
>> >>>> Zn 0.0080534999999999 0.0000000000000000 0.8660250000000000<br>
>> >>>> Zn 0.4330125000000000 0.0161070000000001 0.0000000000000000<br>
>> >>>> Zn 0.9330125000000000 0.0161070000000001 0.0000000000000000<br>
>> >>>> Zn 0.8169875000000000 0.5000000000000000 0.4838930000000000<br>
>> >>>> Zn 0.3169875000000000 0.5000000000000000 0.4838930000000000<br>
>> >>>> Zn 0.7419465000000001 0.6339750000000000 0.5000000000000000<br>
>> >>>> Zn 0.2419465000000000 0.6339750000000000 0.5000000000000000<br>
>> >>>> Zn 0.7500000000000000 0.4838930000000000 0.6339750000000000<br>
>> >>>> Zn 0.2500000000000000 0.4838930000000000 0.6339750000000000<br>
>> >>>> Sb 0.5000000000000000 0.1339750000000000 0.9838929999999999<br>
>> >>>> Sb 0.0000000000000000 0.1339750000000000 0.9838929999999999<br>
>> >>>> Sb 0.4919465000000000 0.0000000000000000 0.1339750000000000<br>
>> >>>> Sb 0.9919465000000000 0.0000000000000000 0.1339750000000000<br>
>> >>>> Sb 0.5669875000000000 0.9838929999999999 0.0000000000000000<br>
>> >>>> Sb 0.0669875000000000 0.9838929999999999 0.0000000000000000<br>
>> >>>> Sb 0.1830125000000000 0.5000000000000000 0.5161070000000000<br>
>> >>>> Sb 0.6830125000000000 0.5000000000000000 0.5161070000000000<br>
>> >>>> Sb 0.2580535000000000 0.3660250000000000 0.5000000000000000<br>
>> >>>> Sb 0.7580534999999999 0.3660250000000000 0.5000000000000000<br>
>> >>>> Sb 0.2500000000000000 0.5161070000000000 0.3660250000000000<br>
>> >>>> Sb 0.7500000000000000 0.5161070000000000 0.3660250000000000<br>
>> >>>><br>
>> >>>><br>
>> >>>> K_POINTS (automatic)<br>
>> >>>> 2 1 1 0 0 0<br>
>> >>>><br>
>> >>>> On Mon, Jul 6, 2020 at 5:49 PM Neelam Swarnkar <<br>
>> >>>> <a href="mailto:neelamswarnkar35@gmail.com" target="_blank" rel="noreferrer">neelamswarnkar35@gmail.com</a>> wrote:<br>
>> >>>><br>
>> >>>>> I am sharing my input and output files here. also the screenshot of<br>
>> >>>>> error .<br>
>> >>>>><br>
>> >>>>> input file<br>
>> >>>>><br>
>> >>>>> &control<br>
>> >>>>> calculation = 'scf',<br>
>> >>>>> prefix = 'Zn4Sb3_exc1',<br>
>> >>>>> outdir = './tmp/'<br>
>> >>>>> pseudo_dir = './'<br>
>> >>>>> verbosity = 'low'<br>
>> >>>>><br>
>> >>>>> /<br>
>> >>>>> &system<br>
>> >>>>> ibrav = 4,<br>
>> >>>>> celldm(1)= 46.2264804,<br>
>> >>>>> celldm(3)= 1.016106614,<br>
>> >>>>> nat = 24,<br>
>> >>>>> ntyp = 2,<br>
>> >>>>> occupations='smearing', degauss=0.02,<br>
>> >>>>> ecutwfc = 27,<br>
>> >>>>> ecutrho = 136<br>
>> >>>>><br>
>> >>>>> /<br>
>> >>>>> &electrons<br>
>> >>>>> mixing_beta = 0.6<br>
>> >>>>> /<br>
>> >>>>><br>
>> >>>>> ATOMIC_SPECIES<br>
>> >>>>> Zn 60.00 Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF<br>
>> >>>>> Sb 102.00 Sb.pbe-n-kjpaw_psl.1.0.0.UPF<br>
>> >>>>><br>
>> >>>>><br>
>> >>>>> ATOMIC_POSITIONS {crystal}<br>
>> >>>>> Zn 0.5000000000000000 0.8660250000000000 0.0161070000000001<br>
>> >>>>> Zn 0.0000000000000000 0.8660250000000000 0.0161070000000001<br>
>> >>>>> Zn 0.5080535000000000 0.0000000000000000 0.8660250000000000<br>
>> >>>>> Zn 0.0080534999999999 0.0000000000000000 0.8660250000000000<br>
>> >>>>> Zn 0.4330125000000000 0.0161070000000001 0.0000000000000000<br>
>> >>>>> Zn 0.9330125000000000 0.0161070000000001 0.0000000000000000<br>
>> >>>>> Zn 0.8169875000000000 0.5000000000000000 0.4838930000000000<br>
>> >>>>> Zn 0.3169875000000000 0.5000000000000000 0.4838930000000000<br>
>> >>>>> Zn 0.7419465000000001 0.6339750000000000 0.5000000000000000<br>
>> >>>>> Zn 0.2419465000000000 0.6339750000000000 0.5000000000000000<br>
>> >>>>> Zn 0.7500000000000000 0.4838930000000000 0.6339750000000000<br>
>> >>>>> Zn 0.2500000000000000 0.4838930000000000 0.6339750000000000<br>
>> >>>>> Sb 0.5000000000000000 0.1339750000000000 0.9838929999999999<br>
>> >>>>> Sb 0.0000000000000000 0.1339750000000000 0.9838929999999999<br>
>> >>>>> Sb 0.4919465000000000 0.0000000000000000 0.1339750000000000<br>
>> >>>>> Sb 0.9919465000000000 0.0000000000000000 0.1339750000000000<br>
>> >>>>> Sb 0.5669875000000000 0.9838929999999999 0.0000000000000000<br>
>> >>>>> Sb 0.0669875000000000 0.9838929999999999 0.0000000000000000<br>
>> >>>>> Sb 0.1830125000000000 0.5000000000000000 0.5161070000000000<br>
>> >>>>> Sb 0.6830125000000000 0.5000000000000000 0.5161070000000000<br>
>> >>>>> Sb 0.2580535000000000 0.3660250000000000 0.5000000000000000<br>
>> >>>>> Sb 0.7580534999999999 0.3660250000000000 0.5000000000000000<br>
>> >>>>> Sb 0.2500000000000000 0.5161070000000000 0.3660250000000000<br>
>> >>>>> Sb 0.7500000000000000 0.5161070000000000 0.3660250000000000<br>
>> >>>>><br>
>> >>>>><br>
>> >>>>> K_POINTS (automatic)<br>
>> >>>>> 2 1 1 0 0 0<br>
>> >>>>><br>
>> >>>>><br>
>> >>>>> output<br>
>> >>>>> Program PWSCF v.6.3 starts on 6Jul2020 at 14:29:48<br>
>> >>>>><br>
>> >>>>> This program is part of the open-source Quantum ESPRESSO suite<br>
>> >>>>> for quantum simulation of materials; please cite<br>
>> >>>>> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502<br>
>> >>>>> (2009);<br>
>> >>>>> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901<br>
>> >>>>> (2017);<br>
>> >>>>> URL <a href="http://www.quantum-espresso.org" rel="noreferrer noreferrer" target="_blank">http://www.quantum-espresso.org</a>",<br>
>> >>>>> in publications or presentations arising from this work. More<br>
>> >>>>> details at<br>
>> >>>>> <a href="http://www.quantum-espresso.org/quote" rel="noreferrer noreferrer" target="_blank">http://www.quantum-espresso.org/quote</a><br>
>> >>>>><br>
>> >>>>> Parallel version (MPI), running on 1 processors<br>
>> >>>>><br>
>> >>>>> MPI processes distributed on 1 nodes<br>
>> >>>>> Waiting for input...<br>
>> >>>>> Reading input from standard input<br>
>> >>>>><br>
>> >>>>> Current dimensions of program PWSCF are:<br>
>> >>>>> Max number of different atomic species (ntypx) = 10<br>
>> >>>>> Max number of k-points (npk) = 40000<br>
>> >>>>> Max angular momentum in pseudopotentials (lmaxx) = 3<br>
>> >>>>> file Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF: wavefunction(s)<br>
>> 4S<br>
>> >>>>> 3D renormalized<br>
>> >>>>> file Sb.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S<br>
>> >>>>> renormalized<br>
>> >>>>><br>
>> >>>>> Subspace diagonalization in iterative solution of the eigenvalue<br>
>> >>>>> problem:<br>
>> >>>>> a serial algorithm will be used<br>
>> >>>>><br>
>> >>>>> Found symmetry operation: I + ( 0.5000 0.0000 0.0000)<br>
>> >>>>> This is a supercell, fractional translations are disabled<br>
>> >>>>><br>
>> >>>>> G-vector sticks info<br>
>> >>>>> --------------------<br>
>> >>>>> sticks: dense smooth PW G-vecs: dense smooth<br>
>> >>>>> PW<br>
>> >>>>> Sum 20017 15937 4093 2328127 1647611<br>
>> >>>>> 215359<br>
>> >>>>><br>
>> >>>>><br>
>> >>>>><br>
>> >>>>> bravais-lattice index = 4<br>
>> >>>>> lattice parameter (alat) = 46.2265 a.u.<br>
>> >>>>> unit-cell volume = 86924.5388 (a.u.)^3<br>
>> >>>>> number of atoms/cell = 24<br>
>> >>>>> number of atomic types = 2<br>
>> >>>>> number of electrons = 204.00<br>
>> >>>>> number of Kohn-Sham states= 122<br>
>> >>>>> kinetic-energy cutoff = 27.0000 Ry<br>
>> >>>>> charge density cutoff = 136.0000 Ry<br>
>> >>>>> convergence threshold = 1.0E-06<br>
>> >>>>> mixing beta = 0.6000<br>
>> >>>>> number of iterations used = 8 plain mixing<br>
>> >>>>> Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)<br>
>> >>>>><br>
>> >>>>> celldm(1)= 46.226480 celldm(2)= 0.000000 celldm(3)=<br>
>> 1.016107<br>
>> >>>>> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)=<br>
>> 0.000000<br>
>> >>>>><br>
>> >>>>> crystal axes: (cart. coord. in units of alat)<br>
>> >>>>> a(1) = ( 1.000000 0.000000 0.000000 )<br>
>> >>>>> a(2) = ( -0.500000 0.866025 0.000000 )<br>
>> >>>>> a(3) = ( 0.000000 0.000000 1.016107 )<br>
>> >>>>><br>
>> >>>>> reciprocal axes: (cart. coord. in units 2 pi/alat)<br>
>> >>>>> b(1) = ( 1.000000 0.577350 -0.000000 )<br>
>> >>>>> b(2) = ( 0.000000 1.154701 0.000000 )<br>
>> >>>>> b(3) = ( 0.000000 -0.000000 0.984149 )<br>
>> >>>>><br>
>> >>>>><br>
>> >>>>> PseudoPot. # 1 for Zn read from file:<br>
>> >>>>> ./Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF<br>
>> >>>>> MD5 check sum: 7217f78799bfc6aaa3738bf4cd09bafd<br>
>> >>>>> Pseudo is Projector augmented-wave + core cor, Zval = 12.0<br>
>> >>>>> Generated using "atomic" code by A. Dal Corso v.6.2.2<br>
>> >>>>> Shape of augmentation charge: PSQ<br>
>> >>>>> Using radial grid of 1201 points, 6 beta functions with:<br>
>> >>>>> l(1) = 0<br>
>> >>>>> l(2) = 0<br>
>> >>>>> l(3) = 1<br>
>> >>>>> l(4) = 1<br>
>> >>>>> l(5) = 2<br>
>> >>>>> l(6) = 2<br>
>> >>>>> Q(r) pseudized with 0 coefficients<br>
>> >>>>><br>
>> >>>>><br>
>> >>>>> PseudoPot. # 2 for Sb read from file:<br>
>> >>>>> ./Sb.pbe-n-kjpaw_psl.1.0.0.UPF<br>
>> >>>>> MD5 check sum: 8701ebd98ea0ddfeeee3c5089d2d8acc<br>
>> >>>>> Pseudo is Projector augmented-wave + core cor, Zval = 5.0<br>
>> >>>>> Generated using "atomic" code by A. Dal Corso v.6.2.2<br>
>> >>>>> Shape of augmentation charge: PSQ<br>
>> >>>>> Using radial grid of 1243 points, 6 beta functions with:<br>
>> >>>>> l(1) = 0<br>
>> >>>>> l(2) = 0<br>
>> >>>>> l(3) = 1<br>
>> >>>>> l(4) = 1<br>
>> >>>>> l(5) = 2<br>
>> >>>>> l(6) = 2<br>
>> >>>>> Q(r) pseudized with 0 coefficients<br>
>> >>>>><br>
>> >>>>><br>
>> >>>>> atomic species valence mass pseudopotential<br>
>> >>>>> Zn 12.00 60.00000 Zn( 1.00)<br>
>> >>>>> Sb 5.00 102.00000 Sb( 1.00)<br>
>> >>>>><br>
>> >>>>> No symmetry found<br>
>> >>>>><br>
>> >>>>><br>
>> >>>>><br>
>> >>>>> Cartesian axes<br>
>> >>>>><br>
>> >>>>> site n. atom positions (alat units)<br>
>> >>>>> 1 Zn tau( 1) = ( 0.0669875 0.7499997<br>
>> >>>>> 0.0163664 )<br>
>> >>>>> 2 Zn tau( 2) = ( -0.4330125 0.7499997<br>
>> >>>>> 0.0163664 )<br>
>> >>>>> 3 Zn tau( 3) = ( 0.5080535 0.0000000<br>
>> >>>>> 0.8799737 )<br>
>> >>>>> 4 Zn tau( 4) = ( 0.0080535 0.0000000<br>
>> >>>>> 0.8799737 )<br>
>> >>>>> 5 Zn tau( 5) = ( 0.4249590 0.0139491<br>
>> >>>>> 0.0000000 )<br>
>> >>>>> 6 Zn tau( 6) = ( 0.9249590 0.0139491<br>
>> >>>>> 0.0000000 )<br>
>> >>>>> 7 Zn tau( 7) = ( 0.5669875 0.4330127<br>
>> >>>>> 0.4916869 )<br>
>> >>>>> 8 Zn tau( 8) = ( 0.0669875 0.4330127<br>
>> >>>>> 0.4916869 )<br>
>> >>>>> 9 Zn tau( 9) = ( 0.4249590 0.5490385<br>
>> >>>>> 0.5080533 )<br>
>> >>>>> 10 Zn tau( 10) = ( -0.0750410 0.5490385<br>
>> >>>>> 0.5080533 )<br>
>> >>>>> 11 Zn tau( 11) = ( 0.5080535 0.4190636<br>
>> >>>>> 0.6441862 )<br>
>> >>>>> 12 Zn tau( 12) = ( 0.0080535 0.4190636<br>
>> >>>>> 0.6441862 )<br>
>> >>>>> 13 Sb tau( 13) = ( 0.4330125 0.1160258<br>
>> >>>>> 0.9997402 )<br>
>> >>>>> 14 Sb tau( 14) = ( -0.0669875 0.1160258<br>
>> >>>>> 0.9997402 )<br>
>> >>>>> 15 Sb tau( 15) = ( 0.4919465 0.0000000<br>
>> >>>>> 0.1361329 )<br>
>> >>>>> 16 Sb tau( 16) = ( 0.9919465 0.0000000<br>
>> >>>>> 0.1361329 )<br>
>> >>>>> 17 Sb tau( 17) = ( 0.0750410 0.8520763<br>
>> >>>>> 0.0000000 )<br>
>> >>>>> 18 Sb tau( 18) = ( -0.4249590 0.8520763<br>
>> >>>>> 0.0000000 )<br>
>> >>>>> 19 Sb tau( 19) = ( -0.0669875 0.4330127<br>
>> >>>>> 0.5244197 )<br>
>> >>>>> 20 Sb tau( 20) = ( 0.4330125 0.4330127<br>
>> >>>>> 0.5244197 )<br>
>> >>>>> 21 Sb tau( 21) = ( 0.0750410 0.3169869<br>
>> >>>>> 0.5080533 )<br>
>> >>>>> 22 Sb tau( 22) = ( 0.5750410 0.3169869<br>
>> >>>>> 0.5080533 )<br>
>> >>>>> 23 Sb tau( 23) = ( -0.0080535 0.4469618<br>
>> >>>>> 0.3719204 )<br>
>> >>>>> 24 Sb tau( 24) = ( 0.4919465 0.4469618<br>
>> >>>>> 0.3719204 )<br>
>> >>>>><br>
>> >>>>> number of k points= 4 gaussian smearing, width (Ry)=<br>
>> 0.0200<br>
>> >>>>> cart. coord. in units 2pi/alat<br>
>> >>>>> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk =<br>
>> >>>>> 1.0000000<br>
>> >>>>> k( 2) = ( -0.5000000 -0.2886751 0.0000000), wk =<br>
>> >>>>> 0.3333333<br>
>> >>>>> k( 3) = ( 0.5000000 -0.2886751 0.0000000), wk =<br>
>> >>>>> 0.3333333<br>
>> >>>>> k( 4) = ( 0.0000000 -0.5773503 0.0000000), wk =<br>
>> >>>>> 0.3333333<br>
>> >>>>><br>
>> >>>>> Dense grid: 2328127 G-vectors FFT dimensions: ( 180, 180,<br>
>> >>>>> 180)<br>
>> >>>>><br>
>> >>>>> Smooth grid: 1647611 G-vectors FFT dimensions: ( 160, 160,<br>
>> >>>>> 160)<br>
>> >>>>><br>
>> >>>>> Estimated max dynamical RAM per process > 11.48 GB<br>
>> >>>>><br>
>> >>>>> Check: negative/imaginary core charge= -0.000002 0.000000<br>
>> >>>>><br>
>> >>>>> Initial potential from superposition of free atoms<br>
>> >>>>> Check: negative starting charge= -0.128417<br>
>> >>>>><br>
>> >>>>><br>
>> >>>>> On Mon, Jul 6, 2020 at 3:39 PM Oleksandr Motornyi <<br>
>> >>>>> <a href="mailto:oleksandr.motornyi@polytechnique.edu" target="_blank" rel="noreferrer">oleksandr.motornyi@polytechnique.edu</a>> wrote:<br>
>> >>>>><br>
>> >>>>>> Dear Neelam<br>
>> >>>>>><br>
>> >>>>>> Other than this, it would be useful if you could also show the<br>
>> >>>>>> in/output files of your system. While it does not seem large the<br>
>> memory<br>
>> >>>>>> usage depends on the atoms/pseudopotentials you are using, size of<br>
>> the<br>
>> >>>>>> vacuum (if any).<br>
>> >>>>>><br>
>> >>>>>> Best<br>
>> >>>>>><br>
>> >>>>>> Oleksandr<br>
>> >>>>>> On 06/07/2020 11:52, Michal Krompiec wrote:<br>
>> >>>>>><br>
>> >>>>>> Dear Neelam,<br>
>> >>>>>> I am by no means an expert, but from my limited experience I can say<br>
>> >>>>>> that 4GB of RAM is not a lot, to put it mildly - but at the<br>
>> >>>>>> same time, your<br>
>> >>>>>> system isn't large. In this case, I wouldn't use any<br>
>> parallelization on<br>
>> >>>>>> k-points (pw.x -npool 1) and make use of symmetry as much as<br>
>> possible<br>
>> >>>>>> (correct ibrav instead of ibrav=0). You can save memory by<br>
>> >>>>>> reducing ecutwfc<br>
>> >>>>>> (at the expense of accuracy) - so try choosing pseudopotentials<br>
>> >>>>>> which give<br>
>> >>>>>> you desired accuracy at the lowest ecutwfc (use<br>
>> >>>>>> <a href="https://www.materialscloud.org/discover/sssp" rel="noreferrer noreferrer" target="_blank">https://www.materialscloud.org/discover/sssp</a> to guide you).<br>
>> >>>>>> Best,<br>
>> >>>>>> Michal<br>
>> >>>>>><br>
>> >>>>>> On Mon, 6 Jul 2020 at 10:27, Neelam Swarnkar <<br>
>> >>>>>> <a href="mailto:neelamswarnkar35@gmail.com" target="_blank" rel="noreferrer">neelamswarnkar35@gmail.com</a>> wrote:<br>
>> >>>>>><br>
>> >>>>>>> Dear expert and all<br>
>> >>>>>>><br>
>> >>>>>>> I am making the supercell of 2x1x1 total 24 no of atoms, and<br>
>> perform<br>
>> >>>>>>> scf calculation .but there is memory related problem currently<br>
>> >>>>>>> i am using<br>
>> >>>>>>> 4gb RAM.<br>
>> >>>>>>><br>
>> >>>>>>> What can i do to solve this problem?<br>
>> >>>>>>><br>
>> >>>>>>> Thanks in advance<br>
>> >>>>>>> Neelam<br>
>> >>>>>>><br>
>> >>>>>>> _______________________________________________<br>
>> >>>>>>> Quantum ESPRESSO is supported by MaX (<br>
>> >>>>>>> <a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
>> >>>>>>> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a><br>
>> >>>>>>> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
>> >>>>>><br>
>> >>>>>><br>
>> >>>>>> _______________________________________________<br>
>> >>>>>> Quantum ESPRESSO is supported by MaX<br>
>> >>>>>> (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
>> >>>>>> users mailing list<br>
>> >>>>>> users@lists.quantum-espresso.orghttps://<br>
>> <a href="http://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer noreferrer" target="_blank">lists.quantum-espresso.org/mailman/listinfo/users</a><br>
>> >>>>>><br>
>> >>>>>> --<br>
>> >>>>>> Oleksandr Motornyi<br>
>> >>>>>> PhD, Data Scientist<br>
>> >>>>>><br>
>> >>>>>> France<br>
>> >>>>>><br>
>> >>>>>> _______________________________________________<br>
>> >>>>>> Quantum ESPRESSO is supported by MaX (<br>
>> >>>>>> <a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
>> >>>>>> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a><br>
>> >>>>>> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
>> >>>>><br>
>> >>>>><br>
>><br>
>><br>
>><br>
>> GIUSEPPE MATTIOLI<br>
>> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
>> Via Salaria Km 29,300 - C.P. 10<br>
>> I-00015 - Monterotondo Scalo (RM)<br>
>> Mob (*preferred*) +39 373 7305625<br>
>> Tel + 39 06 90672342 - Fax +39 06 90672316<br>
>> E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank" rel="noreferrer">giuseppe.mattioli@ism.cnr.it</a>><br>
>><br>
>> _______________________________________________<br>
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GIUSEPPE MATTIOLI<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
Via Salaria Km 29,300 - C.P. 10<br>
I-00015 - Monterotondo Scalo (RM)<br>
Mob (*preferred*) +39 373 7305625<br>
Tel + 39 06 90672342 - Fax +39 06 90672316<br>
E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank" rel="noreferrer">giuseppe.mattioli@ism.cnr.it</a>><br>
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_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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