<div dir="ltr"><div>input file</div><div>&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</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jul 7, 2020 at 1:28 PM Neelam Swarnkar <<a href="mailto:neelamswarnkar35@gmail.com">neelamswarnkar35@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div><br></div><div>output file</div><div><br></div><div>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" target="_blank">http://www.quantum-espresso.org</a>", <br> in publications or presentations arising from this work. More details at<br> <a href="http://www.quantum-espresso.org/quote" 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 renormalized<br> file Sb.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S renormalized<br><br> Subspace diagonalization in iterative solution of the eigenvalue 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 0.0163664 )<br> 2 Zn tau( 2) = ( -0.4330125 0.7499997 0.0163664 )<br> 3 Zn tau( 3) = ( 0.5080535 0.0000000 0.8799737 )<br> 4 Zn tau( 4) = ( 0.0080535 0.0000000 0.8799737 )<br> 5 Zn tau( 5) = ( 0.4249590 0.0139491 0.0000000 )<br> 6 Zn tau( 6) = ( 0.9249590 0.0139491 0.0000000 )<br> 7 Zn tau( 7) = ( 0.5669875 0.4330127 0.4916869 )<br> 8 Zn tau( 8) = ( 0.0669875 0.4330127 0.4916869 )<br> 9 Zn tau( 9) = ( 0.4249590 0.5490385 0.5080533 )<br> 10 Zn tau( 10) = ( -0.0750410 0.5490385 0.5080533 )<br> 11 Zn tau( 11) = ( 0.5080535 0.4190636 0.6441862 )<br> 12 Zn tau( 12) = ( 0.0080535 0.4190636 0.6441862 )<br> 13 Sb tau( 13) = ( 0.4330125 0.1160258 0.9997402 )<br> 14 Sb tau( 14) = ( -0.0669875 0.1160258 0.9997402 )<br> 15 Sb tau( 15) = ( 0.4919465 0.0000000 0.1361329 )<br> 16 Sb tau( 16) = ( 0.9919465 0.0000000 0.1361329 )<br> 17 Sb tau( 17) = ( 0.0750410 0.8520763 0.0000000 )<br> 18 Sb tau( 18) = ( -0.4249590 0.8520763 0.0000000 )<br> 19 Sb tau( 19) = ( -0.0669875 0.4330127 0.5244197 )<br> 20 Sb tau( 20) = ( 0.4330125 0.4330127 0.5244197 )<br> 21 Sb tau( 21) = ( 0.0750410 0.3169869 0.5080533 )<br> 22 Sb tau( 22) = ( 0.5750410 0.3169869 0.5080533 )<br> 23 Sb tau( 23) = ( -0.0080535 0.4469618 0.3719204 )<br> 24 Sb tau( 24) = ( 0.4919465 0.4469618 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 = 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 > 11.48 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</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jul 7, 2020 at 1:27 PM Neelam Swarnkar <<a href="mailto:neelamswarnkar35@gmail.com" target="_blank">neelamswarnkar35@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dear Expert and all</div><div><br></div><div>Here i am sharing my input file <br></div><div>&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</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jul 6, 2020 at 5:49 PM Neelam Swarnkar <<a href="mailto:neelamswarnkar35@gmail.com" target="_blank">neelamswarnkar35@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>I am sharing my input and output files here. also the screenshot of error .<br></div><div><br></div><div>input file <br></div><div><br></div><div>&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</div><div><br></div><div><br></div><div>output <br></div><div>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 (2009);<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br> URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>", <br> in publications or presentations arising from this work. More details at<br> <a href="http://www.quantum-espresso.org/quote" 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 renormalized<br> file Sb.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S renormalized<br><br> Subspace diagonalization in iterative solution of the eigenvalue 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 0.0163664 )<br> 2 Zn tau( 2) = ( -0.4330125 0.7499997 0.0163664 )<br> 3 Zn tau( 3) = ( 0.5080535 0.0000000 0.8799737 )<br> 4 Zn tau( 4) = ( 0.0080535 0.0000000 0.8799737 )<br> 5 Zn tau( 5) = ( 0.4249590 0.0139491 0.0000000 )<br> 6 Zn tau( 6) = ( 0.9249590 0.0139491 0.0000000 )<br> 7 Zn tau( 7) = ( 0.5669875 0.4330127 0.4916869 )<br> 8 Zn tau( 8) = ( 0.0669875 0.4330127 0.4916869 )<br> 9 Zn tau( 9) = ( 0.4249590 0.5490385 0.5080533 )<br> 10 Zn tau( 10) = ( -0.0750410 0.5490385 0.5080533 )<br> 11 Zn tau( 11) = ( 0.5080535 0.4190636 0.6441862 )<br> 12 Zn tau( 12) = ( 0.0080535 0.4190636 0.6441862 )<br> 13 Sb tau( 13) = ( 0.4330125 0.1160258 0.9997402 )<br> 14 Sb tau( 14) = ( -0.0669875 0.1160258 0.9997402 )<br> 15 Sb tau( 15) = ( 0.4919465 0.0000000 0.1361329 )<br> 16 Sb tau( 16) = ( 0.9919465 0.0000000 0.1361329 )<br> 17 Sb tau( 17) = ( 0.0750410 0.8520763 0.0000000 )<br> 18 Sb tau( 18) = ( -0.4249590 0.8520763 0.0000000 )<br> 19 Sb tau( 19) = ( -0.0669875 0.4330127 0.5244197 )<br> 20 Sb tau( 20) = ( 0.4330125 0.4330127 0.5244197 )<br> 21 Sb tau( 21) = ( 0.0750410 0.3169869 0.5080533 )<br> 22 Sb tau( 22) = ( 0.5750410 0.3169869 0.5080533 )<br> 23 Sb tau( 23) = ( -0.0080535 0.4469618 0.3719204 )<br> 24 Sb tau( 24) = ( 0.4919465 0.4469618 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 = 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 > 11.48 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></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jul 6, 2020 at 3:39 PM Oleksandr Motornyi <<a href="mailto:oleksandr.motornyi@polytechnique.edu" target="_blank">oleksandr.motornyi@polytechnique.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p>Dear Neelam</p>
<p>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).</p>
<p>Best<br>
</p>
<p>Oleksandr<br>
</p>
<div>On 06/07/2020 11:52, Michal Krompiec
wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear Neelam,
<div>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 <a href="https://www.materialscloud.org/discover/sssp" target="_blank">https://www.materialscloud.org/discover/sssp</a> to
guide you).</div>
<div>Best,</div>
<div>Michal</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Mon, 6 Jul 2020 at 10:27,
Neelam Swarnkar <<a href="mailto:neelamswarnkar35@gmail.com" target="_blank">neelamswarnkar35@gmail.com</a>>
wrote:<br>
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<div>Dear expert and all<br>
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<div><br>
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<div>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. <br>
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<div><br>
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<div>What can i do to solve this problem?</div>
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<div>Thanks in advance <br>
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<div>Neelam</div>
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<pre>_______________________________________________
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" target="_blank">www.max-centre.eu/quantum-espresso</a>)
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<pre cols="72">--
Oleksandr Motornyi
PhD, Data Scientist
France</pre>
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