<div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div style="margin:0;">Dear thermo_pw users:</div><div style="margin:0;">I try to simulate the thermal expansion of MoS2 with 2H structure. qe-6.3 + thermo_pw_1.0.9 codes are employed. There are errors:</div><div style="margin:0;"><div style="margin:0;"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div style="margin:0;">     task #        35</div><div style="margin:0;">     from ggen 1 : error #    109318</div><div style="margin:0;">     too many g-vectors</div><div style="margin:0;"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div style="margin:0;">I tried to modify the parameters ecutwfc and ecutrho£¬hoping to make the task work properly. But I failed.   </div><div>Hope to get your help, thank you!</div><div>Tieyu Lv</div><div><br></div><div>Here is the input file I used to calculate.</div><div>******************************</div><div>thermo_control:</div><div><div> &INPUT_THERMO</div><div>  what='mur_lc_t',</div><div>  nq1_d=128,</div><div>  nq2_d=128,</div><div>  nq3_d=33,</div><div>  lmurn=.false.,</div><div> /</div></div><div>***************************</div><div>ph_control:</div><div><div> &inputph</div><div>  tr2_ph=1.0d-12,</div><div>  ldisp=.TRUE.</div><div>  nq1=6, nq2=6, nq3=2,</div><div>/</div></div><div>****************************</div><div>espresso input file:</div><div><div> &control</div><div>                  calculation = 'scf'</div><div>                 restart_mode = 'from_scratch' ,</div><div>                   pseudo_dir = '/home/tylv/work/espresso/pps/GBRV/pbe/' ,</div><div>                       outdir = './tmp' ,</div><div>                        nstep =  1000  ,</div><div> /</div><div> &system</div><div>                        ibrav = 4 ,</div><div>                    celldm(1) = 6.0742262301,</div><div>                    celldm(3) = 3.8586340258278685476976732796517,</div><div>                         nat  =  6 ,</div><div>                        ntyp  =  2 ,</div><div>                     ecutwfc  =  70.0 ,</div><div>                     ecutrho  =  420.0 ,</div><div>                   input_dft  =  'rvv10' ,</div><div> /</div><div> &electrons</div><div>            electron_maxstep  =  100  ,</div><div>                     conv_thr =  1.0d-7,</div><div> /</div><div>ATOMIC_SPECIES</div><div>Mo 95.94  mo_pbe_v1.uspp.F.UPF</div><div>S  32.06  s_pbe_v1.4.uspp.F.UPF</div><div>ATOMIC_POSITIONS crystal</div><div>Mo            0.3333333333        0.6666666667        0.2500000000</div><div>Mo            0.6666666667        0.3333333333        0.7500000000</div><div>S             0.6666666667        0.3333333333        0.1228583506</div><div>S             0.6666666667        0.3333333333        0.3771416494</div><div>S             0.3333333333        0.6666666667        0.6228583506</div><div>S             0.3333333333        0.6666666667        0.8771416494</div><div>K_POINTS automatic</div><div> 12 12 3 0 0 0</div></div><div><br></div></div></div><br><br><span title="neteasefooter"><p> </p></span>