<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
</head>
<body dir="ltr">
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;background-color:#FFFFFF;font-family:Calibri,Arial,Helvetica,sans-serif;">
<p class="p1">Dear all,</p>
<p class="p2"><br>
</p>
<p class="p1">I am a new user in Quantum Espresso. </p>
<p class="p2"><br>
</p>
<p class="p1">I am trying to generate the Raman spectra for a polymorph of Indium Oxide (space group 60, pnma, 20 atoms in unit cell). My input file is as follows: InO.ph.pnma.in</p>
<p class="p2"><br>
</p>
<p class="p3">phonons of InO at Gamma</p>
<p class="p3"> &inputph</p>
<p class="p3"> tr2_ph=1.0d-10,</p>
<p class="p3"> prefix='InO_pnma_opt',</p>
<p class="p3"> epsil=.true.,</p>
<p class="p3"> trans=.true.,</p>
<p class="p3"> lraman=.true.,</p>
<p class="p3"> elop=.true.,</p>
<p class="p3"> amass(1)=114.818,</p>
<p class="p3"> amass(2)=15.999,</p>
<p class="p3"> outdir='./',</p>
<p class="p3"> fildyn='InO_pnma_opt.dynG',</p>
<p class="p3"> fildrho='InO_pnma_opt.drho',</p>
<p class="p3"> /</p>
<p class="p3">0.0 0.0 0.0</p>
<p class="p2"><br>
</p>
<p class="p1">The problem is the job always crashes with an error as this :</p>
<p class="p2"><br>
</p>
<p class="p3">Computing Pc [DH,Drho] |psi> </p>
<p class="p4"><br>
</p>
<p class="p3"> Derivative coefficient: 0.001000 Threshold: 1.00E-12</p>
<p class="p4"><br>
</p>
<p class="p3"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</p>
<p class="p3"> Error in routine cdiaghg (89):</p>
<p class="p3"> S matrix not positive definite</p>
<p class="p3"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</p>
<p class="p4"><br>
</p>
<p class="p3"> stopping ...</p>
<p class="p2"><br>
</p>
<p class="p1">Optimization of the structure seems fine. I have tried changing the diagonalization scheme from “david” to “cg” ; however nothing seems to work.</p>
<p class="p2"><br>
</p>
<p class="p1">For reference, my optim.in input file is:</p>
<p class="p2"><br>
</p>
<p class="p3">&CONTROL</p>
<p class="p3"> title = 'InO' ,</p>
<p class="p3"> calculation = 'vc-relax' ,</p>
<p class="p3"> restart_mode = 'from_scratch' ,</p>
<p class="p3"> outdir = './' ,</p>
<p class="p3"> wfcdir = './' ,</p>
<p class="p3"> pseudo_dir = './' ,</p>
<p class="p3"> prefix = 'InO_pnma_opt' ,</p>
<p class="p3"> disk_io = 'default' ,</p>
<p class="p3"> verbosity = 'default' ,</p>
<p class="p3"> etot_conv_thr = 1.0E-6 ,</p>
<p class="p3"> forc_conv_thr = 1.0D-3 ,</p>
<p class="p3"> nstep = 120 ,</p>
<p class="p3"> iprint = 1,</p>
<p class="p3"> tstress = .true. ,</p>
<p class="p3"> tprnfor = .true. ,</p>
<p class="p3"> wf_collect = .true.</p>
<p class="p3"> /</p>
<p class="p3"> &SYSTEM</p>
<p class="p3"> ibrav = 0,</p>
<p class="p3"> celldm(1) = 1.8897259886,</p>
<p class="p3"> nat = 20 ,</p>
<p class="p3"> ntyp = 2 ,</p>
<p class="p3"> ecutwfc = 60.0 ,</p>
<p class="p3"> nosym = .false. ,</p>
<p class="p3"> /</p>
<p class="p3"> &ELECTRONS</p>
<p class="p3"> electron_maxstep = 200,</p>
<p class="p3"> conv_thr = 1.0D-8 ,</p>
<p class="p3"> startingpot = 'atomic' ,</p>
<p class="p3"> startingwfc = 'atomic' ,</p>
<p class="p3"> mixing_mode = 'plain' ,</p>
<p class="p3"> mixing_beta = 0.2D0 ,</p>
<p class="p3"> mixing_ndim = 8,</p>
<p class="p3"> diagonalization = 'david' ,</p>
<p class="p3"> /</p>
<p class="p3"> &IONS</p>
<p class="p3"> /</p>
<p class="p3"> &CELL</p>
<p class="p3"> press = 0.0,</p>
<p class="p3"> /</p>
<p class="p3">CELL_PARAMETERS (alat= 1.88972599)</p>
<p class="p3"> 5.8035313053775530 0.0000000000000000 0.0000000000000000</p>
<p class="p3"> 0.0000000000000000 3.2090750352897586 0.0000000000000000</p>
<p class="p3"> 0.0000000000000000 0.0000000000000000 13.2422623740116698</p>
<p class="p3">ATOMIC_SPECIES</p>
<p class="p3">In 114.818 In.pw-d-mt_fhi.UPF</p>
<p class="p3">O 15.9994 O.pw-mt_fhi.UPF</p>
<p class="p4"><br>
</p>
<p class="p3">ATOMIC_POSITIONS (crystal)</p>
<p class="p3">In 0.763704465 0.250000000 0.550824250</p>
<p class="p3">In 0.736295535 0.750000000 0.050824250</p>
<p class="p3">In 0.236295535 0.750000000 0.449175750</p>
<p class="p3">In 0.263704465 0.250000000 0.949175750</p>
<p class="p3">In 0.191331978 0.250000000 0.188335168</p>
<p class="p3">In 0.308668022 0.750000000 0.688335168</p>
<p class="p3">In 0.808668022 0.750000000 0.811664832</p>
<p class="p3">In 0.691331978 0.250000000 0.311664832</p>
<p class="p3">O 0.012337968 0.250000000 0.406560633</p>
<p class="p3">O 0.487662032 0.750000000 0.906560633</p>
<p class="p3">O 0.987662032 0.750000000 0.593439367</p>
<p class="p3">O 0.512337968 0.250000000 0.093439367</p>
<p class="p3">O 0.145992425 0.250000000 0.778480451</p>
<p class="p3">O 0.354007575 0.750000000 0.278480451</p>
<p class="p3">O 0.854007575 0.750000000 0.221519549</p>
<p class="p3">O 0.645992425 0.250000000 0.721519549</p>
<p class="p3">O 0.380594657 0.250000000 0.566366134</p>
<p class="p3">O 0.119405343 0.750000000 0.066366134</p>
<p class="p3">O 0.619405343 0.750000000 0.433633866</p>
<p class="p3">O 0.880594657 0.250000000 0.933633866</p>
<p class="p4"><br>
</p>
<p class="p3">K_POINTS automatic</p>
<p class="p3">4 8 2 0 0 0</p>
<p class="p4"><br>
</p>
<p class="p4"><br>
</p>
<p class="p3">..</p>
<p class="p4"><br>
</p>
<p class="p1">Please help !</p>
<p class="p2"><br>
</p>
<p></p>
<p class="p1">— Atreyi Dasmahapatra</p>
</div>
</body>
</html>