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

[Andrea Dal Corso]

Is the input working with pw.x? If yes, please
check with a newer version of thermo_pw. If the
error is still there I will check it.


Andrea

Andrea

Andrea


Quoting mailoliver <mailoliver at 163.com>:

> 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