<html><head></head><body><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 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 id="yui_3_16_0_ym19_1_1466697998807_3476"> calculation = "relax",<br id="yui_3_16_0_ym19_1_1466697998807_3477"> prefix = "Mo"<br id="yui_3_16_0_ym19_1_1466697998807_3478"> pseudo_dir = "/home/omamu/QE/espresso-5.0.1/pseudo",<br id="yui_3_16_0_ym19_1_1466697998807_3479"> outdir = "./tmp",<br id="yui_3_16_0_ym19_1_1466697998807_3480">/<br id="yui_3_16_0_ym19_1_1466697998807_3481">&SYSTEM<br id="yui_3_16_0_ym19_1_1466697998807_3482"> ibrav = 6,<br id="yui_3_16_0_ym19_1_1466697998807_3483"> celldm(1) = 5.952639665D0,<br id="yui_3_16_0_ym19_1_1466697998807_3484"> celldm(3) = 10.499999999D0,<br id="yui_3_16_0_ym19_1_1466697998807_3485"> nat = 15,<br id="yui_3_16_0_ym19_1_1466697998807_3486"> ntyp = 1,<br id="yui_3_16_0_ym19_1_1466697998807_3487"> ecutwfc = 32.D0,<br id="yui_3_16_0_ym19_1_1466697998807_3488"> ecutrho = 320.D0,<br id="yui_3_16_0_ym19_1_1466697998807_3489"> occupations = "smearing",<br id="yui_3_16_0_ym19_1_1466697998807_3490"> smearing = "m-v",<br id="yui_3_16_0_ym19_1_1466697998807_3491"> degauss = 0.02D0,<br id="yui_3_16_0_ym19_1_1466697998807_3492">/<br id="yui_3_16_0_ym19_1_1466697998807_3493">&ELECTRONS<br id="yui_3_16_0_ym19_1_1466697998807_3494"> conv_thr = 1.D-8,<br id="yui_3_16_0_ym19_1_1466697998807_3495"> mixing_beta = 0.3D0,<br id="yui_3_16_0_ym19_1_1466697998807_3496">/<br id="yui_3_16_0_ym19_1_1466697998807_3497">&IONS<br id="yui_3_16_0_ym19_1_1466697998807_3498"> ion_dynamics = 'bfgs'<br id="yui_3_16_0_ym19_1_1466697998807_3499">/<br id="yui_3_16_0_ym19_1_1466697998807_3500">ATOMIC_SPECIES<br id="yui_3_16_0_ym19_1_1466697998807_3501">Mo 95.94 Mo.pw91-n-van.UPF<br id="yui_3_16_0_ym19_1_1466697998807_3502"><br id="yui_3_16_0_ym19_1_1466697998807_3503">ATOMIC_POSITIONS<br id="yui_3_16_0_ym19_1_1466697998807_3504">Mo 0.0000 0.0000 0.000 0 0 0<br id="yui_3_16_0_ym19_1_1466697998807_3505">Mo 0.5000 0.5000 0.500 0 0 0<br id="yui_3_16_0_ym19_1_1466697998807_3506">Mo 0.0000 0.0000 1.000 0 0 0<br id="yui_3_16_0_ym19_1_1466697998807_3507">Mo 0.5000 0.5000 1.500 0 0 0<br id="yui_3_16_0_ym19_1_1466697998807_3508">Mo 0.0000 0.0000 2.000 0 0 0<br id="yui_3_16_0_ym19_1_1466697998807_3509">Mo 0.5000 0.5000 2.500 0 0 0<br id="yui_3_16_0_ym19_1_1466697998807_3510">Mo 0.0000 0.0000 3.000 0 0 0<br id="yui_3_16_0_ym19_1_1466697998807_3511">Mo 0.5000 0.5000 3.500 1 1 1<br id="yui_3_16_0_ym19_1_1466697998807_3512">Mo 0.0000 0.0000 4.000 1 1 1<br id="yui_3_16_0_ym19_1_1466697998807_3513">Mo 0.5000 0.5000 4.500 1 1 1<br id="yui_3_16_0_ym19_1_1466697998807_3514">Mo 0.0000 0.0000 5.000 1 1 1<br id="yui_3_16_0_ym19_1_1466697998807_3515">Mo 0.5000 0.5000 5.500 1 1 1<br id="yui_3_16_0_ym19_1_1466697998807_3516">Mo 0.0000 0.0000 6.000 1 1 1<br id="yui_3_16_0_ym19_1_1466697998807_3517">Mo 0.5000 0.5000 6.500 1 1 1<br id="yui_3_16_0_ym19_1_1466697998807_3518">Mo 0.0000 0.0000 7.000 1 1 1<br id="yui_3_16_0_ym19_1_1466697998807_3519"><br id="yui_3_16_0_ym19_1_1466697998807_3520">K_POINTS automatic<br id="yui_3_16_0_ym19_1_1466697998807_3521">10 10 1 0 0 0<br id="yui_3_16_0_ym19_1_1466697998807_3522"></div><div id="yui_3_16_0_ym19_1_1466697998807_3523"><br 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 id="yui_3_16_0_ym19_1_1466697998807_3527"><br id="yui_3_16_0_ym19_1_1466697998807_3528"> number of scf cycles = 1<br id="yui_3_16_0_ym19_1_1466697998807_3529"> number of bfgs steps = 0<br id="yui_3_16_0_ym19_1_1466697998807_3530"><br id="yui_3_16_0_ym19_1_1466697998807_3531"> energy new = -438.7514973224 Ry<br id="yui_3_16_0_ym19_1_1466697998807_3532"><br id="yui_3_16_0_ym19_1_1466697998807_3533"> new trust radius = 0.0549563359 bohr<br id="yui_3_16_0_ym19_1_1466697998807_3534"> new conv_thr = 0.0000000100 Ry<br id="yui_3_16_0_ym19_1_1466697998807_3535"><br id="yui_3_16_0_ym19_1_1466697998807_3536"><br id="yui_3_16_0_ym19_1_1466697998807_3537">ATOMIC_POSITIONS (alat)<br id="yui_3_16_0_ym19_1_1466697998807_3538">Mo 0.000000000 0.000000000 0.000000000 0 0 0<br id="yui_3_16_0_ym19_1_1466697998807_3539">Mo 0.500000000 0.500000000 0.500000000 0 0 0<br id="yui_3_16_0_ym19_1_1466697998807_3540">Mo 0.000000000 0.000000000 1.000000000 0 0 0<br id="yui_3_16_0_ym19_1_1466697998807_3541">Mo 0.500000000 0.500000000 1.500000000 0 0 0<br id="yui_3_16_0_ym19_1_1466697998807_3542">Mo 0.000000000 0.000000000 2.000000000 0 0 0<br id="yui_3_16_0_ym19_1_1466697998807_3543">Mo 0.500000000 0.500000000 2.500000000 0 0 0<br id="yui_3_16_0_ym19_1_1466697998807_3544">Mo 0.000000000 0.000000000 3.000000000 0 0 0<br id="yui_3_16_0_ym19_1_1466697998807_3545">Mo 0.500000000 0.500000000 3.500000000<br id="yui_3_16_0_ym19_1_1466697998807_3546">Mo 0.000000000 0.000000000 4.000135262<br id="yui_3_16_0_ym19_1_1466697998807_3547">Mo 0.500000000 0.500000000 4.500756431<br id="yui_3_16_0_ym19_1_1466697998807_3548">Mo 0.000000000 0.000000000 4.999615948<br id="yui_3_16_0_ym19_1_1466697998807_3549">Mo 0.500000000 0.500000000 5.500355304<br id="yui_3_16_0_ym19_1_1466697998807_3550">Mo 0.000000000 0.000000000 6.000329230<br id="yui_3_16_0_ym19_1_1466697998807_3551">Mo 0.500000000 0.500000000 6.509232263<br id="yui_3_16_0_ym19_1_1466697998807_3552">Mo 0.000000000 0.000000000 6.993885956<br id="yui_3_16_0_ym19_1_1466697998807_3553"><br id="yui_3_16_0_ym19_1_1466697998807_3554"><br id="yui_3_16_0_ym19_1_1466697998807_3555"><br id="yui_3_16_0_ym19_1_1466697998807_3556"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br id="yui_3_16_0_ym19_1_1466697998807_3557"> Error in routine checkallsym (1):<br id="yui_3_16_0_ym19_1_1466697998807_3558"> some of the original symmetry operations not satisfied<br id="yui_3_16_0_ym19_1_1466697998807_3559"> <br></div><div id="yui_3_16_0_ym19_1_1466697998807_3607">Jolayemi Omamuyovwi Rita <br 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 id="yui_3_16_0_ym19_1_1466697998807_3561"></div></div></body></html>