[Thermo_pw-forum] Error during Restart

[Ahmed Sherif Omran]

Dear Dr.Andrea,

I have *mur_lc_elastic_constants* for my calculation, thing seems going
pretty good and the program is terminated after 7 geometry relaxations at
my max_seconds specified at my thermo_control file

############
Output file:
#############""
    .....
     IMPORTANT: XC functional enforced from input :
     Exchange-correlation= VDW-DF2
                           (   1   4  13   0   2   0   0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want

               file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s)  2P
renormalized

   Info: using nr1, nr2, nr3 values from input


     Computing the elastic constants at the minimum volume

     FFT mesh: (  288,  288,  192 )

     Bravais lattice:

     ibrav=  8: simple orthorhombic
     Cell parameters:

     alat=  38.482576 a.u., b/a=   0.986765, c/a=   0.666254
......
     total energy              =   -9326.46456006 Ry
     Harris-Foulkes estimate   =   -9326.46456079 Ry
     estimated scf accuracy    <       0.00000151 Ry

     iteration #  4     ecut=    65.00 Ry     beta= 0.70
     Davidson diagonalization with overlap

     *Maximum CPU time exceeded*

     max_seconds     =   82500.00
     elapsed seconds =   82502.04
     Calculation stopped in k-point loop, point #     1
     Calculation stopped in scf loop at iteration #     3

     Writing output data file .//g7/pwscf.save/
     Message from routine punch:
     wavefunctions written to file
.........................
..................

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
     Doing geometry    8

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
(END)
#######################################################
#####################################################
Trying to restart again I got the following error at ouput:

Program THERMO_PW v.6.5 starts on 11Oct2021 at 22:31: 7
     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite..
   Atomic positions and unit cell read from directory:
     .//g1/pwscf.save/

.....
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

*     Error in routine  cdiaghg (1):      problems computing cholesky*
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
----------------------------------------------------------------------------------------------------------------------------------------

Here is my input files:
#############################
scf.in.resume
#####################
&CONTROL
  title = 'MFI'
  pseudo_dir = '.'
  outdir = './'
  calculation = 'relax'
  nstep=1000
  !number of molecular-dynamics or structural optimization steps,Default:1
if calculation == 'scf', 'nscf', 'bands'; 50 for the other cases
   etot_conv_thr = 1e-4
   forc_conv_thr = 1e-4
!-0.78e-3Ry/Bohr=-0.02
*  restart_mode='restart'*
  max_seconds=41500
/

&SYSTEM
    !celldm(1)= 37.96459801
    a     =  20.364102339502
    b     =  20.0945929797784
    c     =  13.5676737739375
    ibrav = 8
    nat   = 288
    ntyp  = 2
  ecutwfc= 65.0
  ecutrho = 520.0
!ecuthro=8-10*ecutwfc
!occupations='smearing'
!gaussian smearing
  smearing='gaussian'
!ordinary Gaussian spreading (Default)
  degauss= 0.022
  input_dft= 'vdw-df2'
/

&ELECTRONS
  mixing_beta = 0.7
  conv_thr =  1.0d-08
  diagonalization='david'
  electron_maxstep = 150
/

&IONS
/

&CELL
/

ATOMIC_SPECIES
Si     28.086    Si.pbe-n-rrkjus_psl.1.0.0.UPF
O      15.99940   O.pbe-n-kjpaw_psl.0.1.UPF
.....................
#####################################################################
thermo_control:
###########################
 &INPUT_THERMO
  what='mur_lc_elastic_constants',
  !continue_zero_ibrav=.FALSE.,
  !find_ibrav=.TRUE.,
  frozen_ions=.FALSE.,
  show_fit=.TRUE.
  max_seconds=82500
 /
~  ##############################################"


Did I miss something with the restart?

Thank you
Regards,
Ahmed OMRAN
Researcher
LCS-ENSICAEN
France
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