[Thermo_pw-forum] Error during Restart

[Andrea Dal Corso]

This is a problem of QE, I do not know why it cannot restart. In any case you can clean the outdir directory and
run the calculation on the same working directory that you are using now. In the directory restart
there are the information for the first seven geometries and these will not be redone. Only the partial calculations
of the last geometry will be lost.

Andrea
________________________________
From: Thermo_pw-forum <thermo_pw-forum-bounces at lists.quantum-espresso.org> on behalf of Ahmed Sherif Omran <microomran at gmail.com>
Sent: Tuesday, October 12, 2021 10:30 PM
To: thermo_pw-forum at lists.quantum-espresso.org <thermo_pw-forum at lists.quantum-espresso.org>
Subject: [Thermo_pw-forum] Error during Restart


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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