<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Dear all<br>I am trying to study adsorption on 4x2 es using PWSCF v.5.0.1 using this script<br>#!/bin/bash<br>#PBS -q batch<br>#PBS -V<br>#PBS -N 4x2h<br>#PBS -j oe<br>#PBS -l nodes=1:ppn=6,walltime=168:00:00<br><br>cd $PBS_O_WORKDIR<br><br>module load espresso<br><br>mpirun -np 6 pw.x -npools 6 < 4x2h > 4x2h.out2<br> and the running always stops after few iterations the output file is <br> Parallel version (MPI), running on 6 processors<br> K-points division: npool = 6<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> Waiting for input...<br> Reading input from standard input<br> file N.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized<br><br> Subspace diagonalization in iterative solution of the eigenvalue problem:<br> a serial algorithm will be used<br><br> <br> G-vector sticks info<br> --------------------<br> sticks: dense smooth PW G-vecs: dense smooth PW<br> Sum 10367 3467
885 3144005 605201 78869<br> <br><br><br> bravais-lattice index = 8<br> lattice parameter (alat) = 20.8382 a.u.<br> unit-cell volume = 12667.9332 (a.u.)^3<br> number of atoms/cell = 41<br> number of atomic types = 2<br> number of electrons =
365.00<br> number of Kohn-Sham states= 220<br> kinetic-energy cutoff = 50.0000 Ry<br>: charge density cutoff = 600.0000 Ry<br> convergence threshold = 1.0E-07<br> mixing beta = 0.3000<br> number of iterations used = 8 plain mixing<br> Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)<br>
EXX-fraction = 0.00<br> nstep = 50<br><br><br> celldm(1)= 20.838154 celldm(2)= 0.500000 celldm(3)= 2.800000<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) = ( 0.000000 0.500000 0.000000 ) <br> a(3) = ( 0.000000 0.000000 2.800000 ) <br><br> reciprocal axes: (cart. coord. in units 2 pi/alat)<br> b(1) = ( 1.000000 0.000000 0.000000 ) <br> b(2) = ( 0.000000 2.000000 0.000000 ) <br> b(3) = ( 0.000000 0.000000 0.357143 ) <br><br><br> PseudoPot. # 1 for Ir read from
file:<br> ./Ir.pbe-n-rrkjus.UPF<br> MD5 check sum: 10f47d4d639fccc42edbe235d6a20f7b<br> Pseudo is Ultrasoft + core correction, Zval = 9.0<br> Generated by new atomic code, or converted to UPF format<br>: Using radial grid of 1277 points, 3 beta functions with: <br> l(1) = 2<br> l(2) = 2<br> l(3) = 1<br> Q(r) pseudized with 0 coefficients <br><br><br> PseudoPot. # 2 for N read from file:<br> ./N.pbe-rrkjus.UPF<br> MD5 check sum:
0c3fbe5807a93f9ba59d5a7019aa238b<br> Pseudo is Ultrasoft, Zval = 5.0<br> Generated by new atomic code, or converted to UPF format<br> Using radial grid of 1257 points, 4 beta functions with: <br> l(1) = 0<br> l(2) = 0<br> l(3) = 1<br> l(4) = 1<br> Q(r) pseudized with 0 coefficients <br><br><br> atomic species valence mass
pseudopotential<br> Ir 9.00 192.21700 Ir( 1.00)<br> N 5.00 14.00674 N ( 1.00)<br><br> 2 Sym. Ops. (no inversion) found ( 1 have fractional translation)<br> (note: 2 additional sym.ops. were found but ignored<br> their fractional translations are incommensurate with FFT grid)<br><br><br> Cartesian axes<br><br> site n. atom positions (alat
units)<br>:<br> 1 N tau( 1) = ( 0.1249982 0.1250002 -0.4200000 )<br> .<br>.<br>.<br>.<br><br> 41 Ir tau( 41) = ( 0.7500021 0.2500000 0.3494947 )<br><br> number of k points= 8 Methfessel-Paxton smearing, width (Ry)= 0.0150<br> cart. coord. in units 2pi/alat<br>:<br> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1111111<br> k( 2) =
( 0.0000000 0.3333333 0.0000000), wk = 0.2222222<br> k( 3) = ( 0.0000000 0.6666667 0.0000000), wk = 0.2222222<br> k( 4) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.1111111<br> k( 5) = ( 0.3333333 0.0000000 0.0000000), wk = 0.2222222<br> k( 6) = ( 0.3333333 0.3333333 0.0000000), wk = 0.4444444<br> k( 7) = ( 0.3333333 0.6666667 0.0000000), wk =
0.4444444<br> k( 8) = ( 0.3333333 -1.0000000 0.0000000), wk = 0.2222222<br><br> Dense grid: 3144005 G-vectors FFT dimensions: ( 180, 81, 480)<br><br> Smooth grid: 605201 G-vectors FFT dimensions: ( 96, 48, 270)<br><br> Largest allocated arrays est. size (Mb) dimensions<br> Kohn-Sham Wavefunctions 254.00 Mb ( 75664, 220)<br> NL pseudopotentials 609.60 Mb ( 75664,
528)<br> Each V/rho on FFT grid 106.79 Mb (6998400)<br> Each G-vector array 23.99 Mb (3144005)<br> G-vector shells 1.15 Mb ( 151170)<br> Largest temporary arrays est. size (Mb) dimensions<br> Auxiliary wavefunctions 1016.00 Mb ( 75664, 880)<br> Each subspace H/S matrix 11.82 Mb (
880, 880)<br> Each <psi_i|beta_j> matrix 1.77 Mb ( 528, 220)<br> Arrays for rho mixing 854.30 Mb (6998400, 8)<br><br> Initial potential from superposition of free atoms<br><br> starting charge 364.99404, renormalised to 365.00000<br><br> negative rho (up, down): 0.225E-04 0.000E+00<br> Starting wfc are 364 atomic wfcs<br><br>: negative rho (up, down): 0.225E-04 0.000E+00<br> Starting wfc are 364 atomic wfcs<br><br> total cpu time spent up to now is 516.2 secs<br><br>
Self-consistent Calculation<br><br> iteration # 1 ecut= 50.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 1.00E-02, avg # of iterations = 2.0<br><br> Threshold (ethr) on eigenvalues was too large:<br> Diagonalizing with lowered threshold<br><br> Davidson diagonalization with overlap<br> ethr = 3.57E-04, avg # of iterations = 2.6<br><br> negative rho (up, down): 0.203E-04 0.000E+00<br><br> total cpu time spent up to now is 23323.2 secs<br><br> total energy = -2370.26630636
Ry<br> Harris-Foulkes estimate = -2370.89820074 Ry<br> estimated scf accuracy < 1.54621035 Ry<br><br> iteration # 2 ecut= 50.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br><br>and it stops<br>please tell me what is the problem <br>Dr.Ihsan Erikat<br>assistant Prof.<br>Jerash University <br><br><br><br><br><br><br></td></tr></table>