Many many thanks Sir Ari and Sir Paolo. I really appreciate  your help. I removed the constraints that break the symmetry as instructed. All is well now.  Thank you again Sirs. <div id="yMail_cursorElementTracker_0.03915120362787605"><br></div><div id="yMail_cursorElementTracker_0.03915120362787605"><br><div id="ymail_android_signature"><a rel="nofollow" shape="rect" target="_blank" href="https://overview.mail.yahoo.com/mobile/?.src=Android">Sent from Yahoo Mail on Android</a></div> <br clear="none"> <div class="yQTDBase yqt0424936641" id="yqt67387"><blockquote style="margin:0 0 20px 0;">  <div>On Thu, Jun 23, 2016 at 5:25 PM, Omamuyovwi Akemu</div><div><omamuyovwiakemu@yahoo.com> wrote:</div>  <div style="padding:10px 0 0 20px;margin:10px 0 0 0;border-left:1px solid #6D00F6;"> <div style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;"><div id="yui_3_16_0_ym19_1_1466697998807_3468">Dear QE User,</div><div id="yui_3_16_0_ym19_1_1466697998807_3469"> </div><div id="yui_3_16_0_ym19_1_1466697998807_3470">I'm  having trouble trying to relax the (100) surface of Mo.</div><div id="yui_3_16_0_ym19_1_1466697998807_3471">I will be grateful if someone can help or give me a hint on how to fix this problem.</div><div id="yui_3_16_0_ym19_1_1466697998807_3472">Thanks you all.</div><div id="yui_3_16_0_ym19_1_1466697998807_3658"><br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3473"></div><div id="yui_3_16_0_ym19_1_1466697998807_3474">Below is my input file:</div><div id="yui_3_16_0_ym19_1_1466697998807_3475">&CONTROL<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3476">  calculation = "relax",<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3477">  prefix      = "Mo"<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3478">  pseudo_dir  = "/home/omamu/QE/espresso-5.0.1/pseudo",<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3479">  outdir      = "./tmp",<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3480">/<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3481">&SYSTEM<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3482">  ibrav       = 6,<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3483">  celldm(1)   = 5.952639665D0,<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3484">  celldm(3)   = 10.499999999D0,<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3485">  nat         = 15,<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3486">  ntyp        = 1,<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3487">  ecutwfc     = 32.D0,<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3488">  ecutrho     = 320.D0,<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3489">  occupations = "smearing",<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3490">  smearing    = "m-v",<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3491">  degauss     = 0.02D0,<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3492">/<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3493">&ELECTRONS<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3494">  conv_thr    = 1.D-8,<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3495">  mixing_beta = 0.3D0,<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3496">/<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3497">&IONS<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3498">  ion_dynamics   = 'bfgs'<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3499">/<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3500">ATOMIC_SPECIES<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3501">Mo  95.94  Mo.pw91-n-van.UPF<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3502"><br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3503">ATOMIC_POSITIONS<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3504">Mo   0.0000     0.0000     0.000   0  0  0<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3505">Mo   0.5000     0.5000     0.500   0  0  0<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3506">Mo   0.0000     0.0000     1.000   0  0  0<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3507">Mo   0.5000     0.5000     1.500   0  0  0<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3508">Mo   0.0000     0.0000     2.000   0  0  0<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3509">Mo   0.5000     0.5000     2.500   0  0  0<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3510">Mo   0.0000     0.0000     3.000   0  0  0<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3511">Mo   0.5000     0.5000     3.500   1  1  1<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3512">Mo   0.0000     0.0000     4.000   1  1  1<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3513">Mo   0.5000     0.5000     4.500   1  1  1<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3514">Mo   0.0000     0.0000     5.000   1  1  1<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3515">Mo   0.5000     0.5000     5.500   1  1  1<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3516">Mo   0.0000     0.0000     6.000   1  1  1<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3517">Mo   0.5000     0.5000     6.500   1  1  1<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3518">Mo   0.0000     0.0000     7.000   1  1  1<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3519"><br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3520">K_POINTS automatic<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3521">10  10   1   0  0  0<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3522"></div><div id="yui_3_16_0_ym19_1_1466697998807_3523"><br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3524"></div><div id="yui_3_16_0_ym19_1_1466697998807_3525">The error report is :</div><div id="yui_3_16_0_ym19_1_1466697998807_3526">  BFGS Geometry Optimization<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3527"><br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3528">     number of scf cycles    =   1<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3529">     number of bfgs steps    =   0<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3530"><br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3531">     energy   new            =    -438.7514973224 Ry<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3532"><br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3533">     new trust radius        =       0.0549563359 bohr<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3534">     new conv_thr            =       0.0000000100 Ry<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3535"><br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3536"><br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3537">ATOMIC_POSITIONS (alat)<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3538">Mo       0.000000000   0.000000000   0.000000000    0   0   0<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3539">Mo       0.500000000   0.500000000   0.500000000    0   0   0<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3540">Mo       0.000000000   0.000000000   1.000000000    0   0   0<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3541">Mo       0.500000000   0.500000000   1.500000000    0   0   0<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3542">Mo       0.000000000   0.000000000   2.000000000    0   0   0<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3543">Mo       0.500000000   0.500000000   2.500000000    0   0   0<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3544">Mo       0.000000000   0.000000000   3.000000000    0   0   0<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3545">Mo       0.500000000   0.500000000   3.500000000<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3546">Mo       0.000000000   0.000000000   4.000135262<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3547">Mo       0.500000000   0.500000000   4.500756431<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3548">Mo       0.000000000   0.000000000   4.999615948<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3549">Mo       0.500000000   0.500000000   5.500355304<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3550">Mo       0.000000000   0.000000000   6.000329230<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3551">Mo       0.500000000   0.500000000   6.509232263<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3552">Mo       0.000000000   0.000000000   6.993885956<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3553"><br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3554"><br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3555"><br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3556"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3557">     Error in routine checkallsym (1):<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3558">     some of the original symmetry operations not satisfied<br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3559">        <br clear="none"></div><div id="yui_3_16_0_ym19_1_1466697998807_3607">Jolayemi Omamuyovwi Rita                                                                                                                                                <br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3560"></div><div id="yui_3_16_0_ym19_1_1466697998807_3606">Research Student</div><div>University of Benin</div><div id="yui_3_16_0_ym19_1_1466697998807_3623">Nigeria.</div><div id="yui_3_16_0_ym19_1_1466697998807_3622"><br clear="none" id="yui_3_16_0_ym19_1_1466697998807_3561"></div></div> </div> </blockquote></div></div>