<font face="arial,helvetica,sans-serif">Dear everyone:<br> Recently we got quite different total energy using exactly the same input files for pwscf cacluation when running on different machines.<br>On one machine, the total energy of the first ionic step is:<br>
! total energy = -3188.41593157 Ry<br> Harris-Foulkes estimate = -3188.41560923 Ry<br> estimated scf accuracy < 0.00005695 Ry<br><br> The total energy is the sum of the following terms:<br>
<br> one-electron contribution = -55000.39131345 Ry<br> hartree contribution = 27705.53744978 Ry<br> xc contribution = -530.25923399 Ry<br> ewald contribution = 24636.69787808 Ry<br>
electric field correction = 0.00107603 Ry<br> smearing contrib. (-TS) = -0.00178802 Ry<br>while on the other one, it is:<br>! total energy = -3184.04215443 Ry<br> Harris-Foulkes estimate = -3184.04248811 Ry<br>
estimated scf accuracy < 0.00007177 Ry<br><br> The total energy is the sum of the following terms:<br><br> one-electron contribution = -55000.21479459 Ry<br> hartree contribution = 27705.35347136 Ry<br>
xc contribution = -525.87732678 Ry<br> ewald contribution = 24636.69787808 Ry<br> electric field correction = 0.00042900 Ry<br> smearing contrib. (-TS) = -0.00181150 Ry<br>
<br>As we can see, the energy difference is mainly from the xc part. During the ionic relaxation, the large energy difference maintains. This is wired and we have no idea of what the problem is. Since the partial core correction is used for the Al pseudopotential, does the large difference have something related to the Al psps? Could any one have any idea or hint about this? Thank you.<br>
Our input files are enclosed as follows for your reference:<br>&control<br> calculation = 'relax'<br> prefix='lao_sto_1+10ucs_surf',<br> nstep=200,<br> pseudo_dir ='./'<br> outdir='./'<br>
verbosity = 'high'<br> nstep = 200<br> dipfield = .true.<br> tefield = .true.<br> restart_mode = 'from_scratch'<br> /<br> &system<br> ibrav= 6, celldm(1)=7.279889198, celldm(2)=1, celldm(3)=15.5<br>
nat=60, ntyp= 5,<br> ecutwfc = 50, occupations='smearing', degauss = 0.01<br> nspin = 1<br> edir = 3, eopreg=0.03, emaxpos=0.860<br> /<br> &electrons<br> mixing_mode = 'plain'<br>
mixing_beta = 0.10<br> conv_thr = 1.0e-4<br> startingwfc='random'<br> startingpot='atomic'<br> /<br> &ions<br> ion_dynamics = 'bfgs',<br> pot_extrapolation = 'atomic',<br>
upscale = 100,<br> trust_radius_ini = 0.5,<br> /<br><br>ATOMIC_SPECIES<br>La 138.9055 La_LDA.upf<br>Al 26.9815 Al_LDA.upf<br>Sr 87.6200 Sr_LDA.upf<br>Ti 47.8670 Ti_LDA.upf<br>O 15.9994 O_LDA.upf<br><br>
K_POINTS {automatic}<br>6 6 1 0 0 0ATOMIC_POSITIONS (angstrom)<br>O 1.926180751 0.000000000 1.932851169<br>O 1.926180751 0.000000000 5.806416120<br>O 1.926180751 0.000000000 9.690288605<br>
O 1.926180751 0.000000000 13.570435914<br>O 1.926180751 0.000000000 17.444898624<br>O 1.926180751 0.000000000 21.316455327<br>O 1.926180751 0.000000000 25.188371707<br>O 1.926180751 0.000000000 29.064620363<br>
O 1.926180751 0.000000000 32.947258569<br>O 1.926180751 0.000000000 36.826561486<br>O 1.926180751 0.000000000 40.718241080<br>O 1.926180751 0.000000000 44.413343364<br>O 1.926180751 1.926180751 -0.022898252<br>
O 1.926180751 1.926180751 3.855269167<br>O 1.926180751 1.926180751 7.733476374<br>O 1.926180751 1.926180751 11.614174551<br>O 1.926180751 1.926180751 15.491455293<br>O 1.926180751 1.926180751 19.364662145<br>
O 1.926180751 1.926180751 23.236913267<br>O 1.926180751 1.926180751 27.111740990<br>O 1.926180751 1.926180751 30.990883340<br>O 1.926180751 1.926180751 34.870585517<br>O 1.926180751 1.926180751 38.750367991<br>
O 1.926180751 1.926180751 42.575880071<br>O 0.000000000 1.926180751 1.932851169<br>O 0.000000000 1.926180751 5.806416120<br>O 0.000000000 1.926180751 9.690288605<br>O 0.000000000 1.926180751 13.570435914<br>
O 0.000000000 1.926180751 17.444898624<br>O 0.000000000 1.926180751 21.316455327<br>O 0.000000000 1.926180751 25.188371707<br>O 0.000000000 1.926180751 29.064620363<br>O 0.000000000 1.926180751 32.947258569<br>
O 0.000000000 1.926180751 36.826561486<br>O 0.000000000 1.926180751 40.718241080<br>O 0.000000000 1.926180751 44.413343364<br>Ti 1.926180751 1.926180751 1.835084398<br>Ti 1.926180751 1.926180751 5.714812422<br>
Ti 1.926180751 1.926180751 9.595819437<br>Ti 1.926180751 1.926180751 13.476028107<br>Ti 1.926180751 1.926180751 17.351541485<br>Ti 1.926180751 1.926180751 21.223872514<br>Ti 1.926180751 1.926180751 25.096507617<br>
Ti 1.926180751 1.926180751 28.972779773<br>Ti 1.926180751 1.926180751 32.853697401<br>Ti 1.926180751 1.926180751 36.735490165<br>Ti 1.926180751 1.926180751 40.630380050<br>Al 1.926180751 1.926180751 44.503275725<br>
Sr 0.000000000 0.000000000 -0.079993855<br>Sr 0.000000000 0.000000000 3.786562857<br>Sr 0.000000000 0.000000000 7.660339507<br>Sr 0.000000000 0.000000000 11.541763403<br>Sr 0.000000000 0.000000000 15.419292965<br>
Sr 0.000000000 0.000000000 19.292333803<br>Sr 0.000000000 0.000000000 23.163762621<br>Sr 0.000000000 0.000000000 27.037320220<br>Sr 0.000000000 0.000000000 30.916125648<br>Sr 0.000000000 0.000000000 34.794891468<br>
Sr 0.000000000 0.000000000 38.659475210<br>La 0.000000000 0.000000000 42.684568538<br><br><br><br clear="all"></font><br>-- <br><span>Dr. Fenggong Wang</span><br><span>Postdoctoral Researcher</span><br><br>
<span>Department of Chemistry</span><br><span>University of Pennsylvania</span><br><span>231 South 34th Street, BOX 314</span><br><span>Philadelphia, PA 19104-6323</span><br><font color="#222222" face="arial, sans-serif">e-mail: <a href="mailto:wangfenggong@gmail.com" target="_blank">wangfenggong@gmail.com</a>; <a href="mailto:fenggong@sas.upenn.edu" target="_blank">fenggong@sas.upenn.edu</a></font><br>