<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div id="yiv3317243840"><div><div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:12pt;"><div id="yiv3317243840yui_3_7_2_49_1377251453891_39">Dear users, <br></div><div style="color:rgb(0, 0, 0);font-size:16px;font-family:garamond, new york, times, serif;background-color:transparent;font-style:normal;" id="yiv3317243840yui_3_7_2_49_1377251453891_58"><br id="yiv3317243840yui_3_7_2_49_1377251453891_67"></div><div id="yiv3317243840yui_3_7_2_49_1377251453891_87" style="color:rgb(0, 0,
0);font-size:16px;font-family:garamond, new york, times, serif;background-color:transparent;font-style:normal;"><div style="font-family:arial,sans-serif;font-size:13px"><span dir="ltr">I tried to generate the PAW pseudopotential for Mn. Here i am attaching both input and output file. </span>I
am successfully generated Mn psuedopotential, but when i used this
psuedo to calculate the energy of bulk Mn in FCC structure, I found
following error in the output file.</div>
<div dir="ltr" style="font-family:arial,sans-serif;font-size:13px"><br><span style="font-weight: bold;">Error in routine cdiaghg (16): <br>S matrix not positive definite</span></div><div dir="ltr" style="font-family:arial,sans-serif;font-size:13px">
<br>I don't understand why did it come. Kindly give any suggestion or comments.</div><div dir="ltr" style="font-family:arial,sans-serif;font-size:13px"><br></div><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> URL http://www.quantum-espresso.org",<br> in publications or presentations arising from this work. More details at<br>
http://www.quantum-espresso.org/quote.php<br><br> Parallel version (MPI), running on 12 processors<br> R & G space division: proc/nbgrp/npool/nimage = 12<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 Mn.pbe-paw_kj.UPF: wavefunction(s) 4S renormalized<br><br> Subspace diagonalization in iterative solution of the eigenvalue problem:<br> a
serial algorithm will be used<br><br><br> Parallelization info<br> --------------------<br> sticks: dense smooth PW G-vecs: dense smooth PW<br> Min 18 18 6 177 177 34<br> Max 19 19 7 179
179 35<br> Sum 223 223 73 2133 2133 411<br><br><br><br> bravais-lattice index = 2<br> lattice parameter (alat) = 6.7997 a.u.<br> unit-cell volume = 78.5966 (a.u.)^3<br> number of atoms/cell = 1<br> number of atomic
types = 1<br> number of electrons = 7.00<br> number of Kohn-Sham states= 8<br> kinetic-energy cutoff = 35.0000 Ry<br> charge density cutoff = 140.0000 Ry<br> convergence threshold = 1.0E-08<br> mixing beta = 0.2000<br> number of iterations used
= 8 plain mixing<br> Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0)<br> EXX-fraction = 0.00<br><br> celldm(1)= 6.799672 celldm(2)= 0.000000 celldm(3)= 0.000000<br> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000<br><br> atomic species valence mass pseudopotential<br> Mn 7.00
54.93800 Mn( 1.00)<br><br> 48 Sym. Ops., with inversion, found<br><br><br><br> Cartesian axes<br><br> site n. atom positions (alat units)<br> 1 Mn tau( 1) = ( 0.0000000 0.0000000 0.0000000 )<br><br> number of k points= 2 Fermi-Dirac smearing, width (Ry)= 0.0200<br> cart. coord. in units 2pi/alat<br> k( 1) = (
-0.2500000 0.2500000 0.2500000), wk = 0.5000000<br> k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 1.5000000<br><br> Dense grid: 2133 G-vectors FFT dimensions: ( 20, 20, 20)<br><br> Largest allocated arrays est. size (Mb) dimensions<br> Kohn-Sham Wavefunctions 0.00 Mb ( 20, 8)<br> NL pseudopotentials 0.00 Mb ( 20,
6)<br> Each V/rho on FFT grid 0.01 Mb ( 800)<br> Each G-vector array 0.00 Mb ( 178)<br> G-vector shells 0.00 Mb ( 51)<br> Largest temporary arrays est. size (Mb) dimensions<br> Each subspace H/S matrix 0.00 Mb ( 8, 8)<br> Each
<psi_i|beta_j> matrix 0.00 Mb ( 6, 8)<br> Arrays for rho mixing 0.10 Mb ( 800, 8)<br><br> Initial potential from superposition of free atoms<br><br> starting charge 6.99950, renormalised to 7.00000<br> Starting wfc are 9 randomized atomic wfcs<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine cdiaghg (16):<br> S matrix not positive definite<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>
stopping ...<br><br><br><br>Thanking You<br>................................................................<br>Premlata Pandit <br><div>Post Doctoral Fellow<br></div>IISER Bhopal <br><br></div></div></div></div></div></body></html>