<div dir="auto">So, how to reduce the vacuum, and choose the correct atomic positions.</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jul 7, 2020, 3:04 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>
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 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 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 0.0163664<br>
> )<br>
> 2 Zn tau( 2) = ( -0.4330125 0.7499997 0.0163664<br>
> )<br>
> 3 Zn tau( 3) = ( 0.5080535 0.0000000 0.8799737<br>
> )<br>
> 4 Zn tau( 4) = ( 0.0080535 0.0000000 0.8799737<br>
> )<br>
> 5 Zn tau( 5) = ( 0.4249590 0.0139491 0.0000000<br>
> )<br>
> 6 Zn tau( 6) = ( 0.9249590 0.0139491 0.0000000<br>
> )<br>
> 7 Zn tau( 7) = ( 0.5669875 0.4330127 0.4916869<br>
> )<br>
> 8 Zn tau( 8) = ( 0.0669875 0.4330127 0.4916869<br>
> )<br>
> 9 Zn tau( 9) = ( 0.4249590 0.5490385 0.5080533<br>
> )<br>
> 10 Zn tau( 10) = ( -0.0750410 0.5490385 0.5080533<br>
> )<br>
> 11 Zn tau( 11) = ( 0.5080535 0.4190636 0.6441862<br>
> )<br>
> 12 Zn tau( 12) = ( 0.0080535 0.4190636 0.6441862<br>
> )<br>
> 13 Sb tau( 13) = ( 0.4330125 0.1160258 0.9997402<br>
> )<br>
> 14 Sb tau( 14) = ( -0.0669875 0.1160258 0.9997402<br>
> )<br>
> 15 Sb tau( 15) = ( 0.4919465 0.0000000 0.1361329<br>
> )<br>
> 16 Sb tau( 16) = ( 0.9919465 0.0000000 0.1361329<br>
> )<br>
> 17 Sb tau( 17) = ( 0.0750410 0.8520763 0.0000000<br>
> )<br>
> 18 Sb tau( 18) = ( -0.4249590 0.8520763 0.0000000<br>
> )<br>
> 19 Sb tau( 19) = ( -0.0669875 0.4330127 0.5244197<br>
> )<br>
> 20 Sb tau( 20) = ( 0.4330125 0.4330127 0.5244197<br>
> )<br>
> 21 Sb tau( 21) = ( 0.0750410 0.3169869 0.5080533<br>
> )<br>
> 22 Sb tau( 22) = ( 0.5750410 0.3169869 0.5080533<br>
> )<br>
> 23 Sb tau( 23) = ( -0.0080535 0.4469618 0.3719204<br>
> )<br>
> 24 Sb tau( 24) = ( 0.4919465 0.4469618 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 = 1.0000000<br>
> k( 2) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.3333333<br>
> k( 3) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.3333333<br>
> k( 4) = ( 0.0000000 -0.5773503 0.0000000), wk = 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 <<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 <<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 (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 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 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= 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)= 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>
>>> 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, 180)<br>
>>><br>
>>> Smooth grid: 1647611 G-vectors FFT dimensions: ( 160, 160, 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) 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)= 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>
>>>>> 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>
>>>>><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 memory<br>
>>>>>> usage depends on the atoms/pseudopotentials you are using, size of 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 parallelization on<br>
>>>>>> k-points (pw.x -npool 1) and make use of symmetry as much as 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 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://<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>
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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