[Thermo_pw-forum] Error during Restart
Ahmed Sherif Omran
microomran at gmail.com
Wed Oct 13 14:42:26 CEST 2021
Dear Dr.Andrea,
Thank you.In fact, the output directory is already empty. Here is my
submit folder
......................
$ ls
elastic_constants g1 g3 g5 g7 gnuplot_files outdir
scf.in Si.pbe-n-rrkjus_psl.1.0.0.UPF therm_files
energy_files g2 g4 g6 g8 O.pbe-n-kjpaw_psl.0.1.UPF restart
scf.out thermo_control
$ ls restart/
e_work_part.1.1 e_work_part.2.1 e_work_part.3.1 e_work_part.4.1
e_work_part.5.1 e_work_part.6.1 e_work_part.7.1
$ ls outdir/
$
I specified (outdir = './') in &CONTROL namelist of scf.in.
Regards,
Omran
On Wed, Oct 13, 2021 at 9:56 AM Andrea Dal Corso <dalcorso at sissa.it> wrote:
> 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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/thermo_pw-forum/attachments/20211013/ef89e9e0/attachment.html>
More information about the Thermo_pw-forum
mailing list