[Thermo_pw-forum] Errors of calculations of thermal expansion using mur_lc_t

[mailoliver]

Dear thermo_pw users:
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:
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #        35
     from ggen 1 : error #    109318
     too many g-vectors
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
I tried to modify the parameters ecutwfc and ecutrho，hoping to make the task work properly. But I failed.   
Hope to get your help, thank you!
Tieyu Lv


Here is the input file I used to calculate.
******************************
thermo_control:
 &INPUT_THERMO
  what='mur_lc_t',
  nq1_d=128,
  nq2_d=128,
  nq3_d=33,
  lmurn=.false.,
 /
***************************
ph_control:
 &inputph
  tr2_ph=1.0d-12,
  ldisp=.TRUE.
  nq1=6, nq2=6, nq3=2,
/
****************************
espresso input file:
 &control
                  calculation = 'scf'
                 restart_mode = 'from_scratch' ,
                   pseudo_dir = '/home/tylv/work/espresso/pps/GBRV/pbe/' ,
                       outdir = './tmp' ,
                        nstep =  1000  ,
 /
 &system
                        ibrav = 4 ,
                    celldm(1) = 6.0742262301,
                    celldm(3) = 3.8586340258278685476976732796517,
                         nat  =  6 ,
                        ntyp  =  2 ,
                     ecutwfc  =  70.0 ,
                     ecutrho  =  420.0 ,
                   input_dft  =  'rvv10' ,
 /
 &electrons
            electron_maxstep  =  100  ,
                     conv_thr =  1.0d-7,
 /
ATOMIC_SPECIES
Mo 95.94  mo_pbe_v1.uspp.F.UPF
S  32.06  s_pbe_v1.4.uspp.F.UPF
ATOMIC_POSITIONS crystal
Mo            0.3333333333        0.6666666667        0.2500000000
Mo            0.6666666667        0.3333333333        0.7500000000
S             0.6666666667        0.3333333333        0.1228583506
S             0.6666666667        0.3333333333        0.3771416494
S             0.3333333333        0.6666666667        0.6228583506
S             0.3333333333        0.6666666667        0.8771416494
K_POINTS automatic
 12 12 3 0 0 0

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