[Thermo_pw-forum] mur_lc_elastic_constants default ionic relaxations
Ahmed Sherif Omran
microomran at gmail.com
Mon Oct 4 23:28:32 CEST 2021
Dear Dr.Andrea and valued users,
I am trying to calculate elastic constants for orthorhombic aluminosilicate
using mur_lc_elastic_constant.
I checked the manual and it is saying that
"Note that with this option the atomic coordinates are relaxed at each
geometry even if you specified calculation='scf' in the pw.x input...... To
increase the maximum number of ionic iterations use calculation='relax' and
give nstep (otherwise the default is 20 )"
So what I understand the code will do ionic relaxation at the different
geometries and then calculate the elastic constants at equilibrium (please
correct me if I am wrong). However, although I change the scf.in input to
calculation='relax' and give nstep=100, the code keep performing the
default 20 ionic relaxation only and then move to the next geometry
relaxation.
number of scf cycles = 20
number of bfgs steps = 19
energy old = -9326.1823140272 Ry
energy new = -9326.1845414207 Ry
CASE: energy _new < energy _old
new trust radius = 0.0194379405 bohr
The maximum number of steps has been reached.
End of BFGS Geometry Optimization.........
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Doing geometry 2
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-------------
Here is my input:
Thermo_control
<<<<<<<<<<<<<<<<<<<<<<<<
&INPUT_THERMO
what='mur_lc_elastic_constants',
frozen_ions=.FALSE.,
show_fit=.TRUE.
/
####################
scf.in
≤≤≤≤≤≤≤≤≤≤≤≤≤≤≤≤≤≤≤≤≤≤≤≤≤
&CONTROL
title = 'MFI'
pseudo_dir = '.'
! outdir = './outdir'
calculation = 'relax'
nstep=100
etot_conv_thr = 1e-4
forc_conv_thr = 1e-4
!restart_mode='restart'
max_seconds=41500
/
&SYSTEM
a = 2.00900e+01
b = 1.97380e+01
c = 1.31420e+01
ibrav = 8
nat = 288
ntyp = 2
ecutwfc= 65.0
ecutrho=780
smearing='gaussian'
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
ATOMIC_POSITIONS angstrom
O 10.069108 1.379686 9.223056 1 1 1
O 20.065892 11.248686 2.652056 1 1 1
O 10.069108 8.489314 9.223056 1 1 1
O 20.065892 18.358314 2.652056 1 1 1
O 10.020892 18.358314 3.918944 1 1 1
O 0.024108 8.489314 10.489944 1 1 1
O 10.020892 11.248686 3.918944 1 1 1
O 0.024108 1.379686 10.489944 1 1 1
O 7.784875 1.466533 10.524114 1 1 1
O 2.260125 11.335533 3.953114 1 1 1
O 7.784875 8.402467 10.524114 1 1 1
O 2.260125 18.271467 3.953114 1 1 1
O 12.305125 18.271467 2.617886 1 1 1
O 17.829875 8.402467 9.188886 1 1 1
O 12.305125 11.335533 2.617886 1 1 1
O 17.829875 1.466533 9.188886 1 1 1
O 8.025955 2.696211 8.215064 1 1 1
O 2.019045 12.565211 1.644064 1 1 1
O 8.025955 7.172789 8.215064 1 1 1
O 2.019045 17.041789 1.644064 1 1 1
O 12.064045 17.041789 4.926936 1 1 1
O 18.070955 7.172789 11.497936 1 1 1
O 12.064045 12.565211 4.926936 1 1 1
O 18.070955 2.696211 11.497936 1 1 1
O 7.979748 0.067109 8.313629 1 1 1
O 2.065252 9.936109 1.742629 1 1 1
O 7.979748 9.801891 8.313629 1 1 1
O 2.065252 19.670891 1.742629 1 1 1
O 12.110252 19.670891 4.828371 1 1 1
O 18.024748 9.801891 11.399371 1 1 1
O 12.110252 9.936109 4.828371 1 1 1
O 18.024748 0.067109 11.399371 1 1 1
O 6.609610 0.759913 12.776652 1 1 1
O 3.435390 10.628913 6.205652 1 1 1
O 6.609610 9.109087 12.776652 1 1 1
O 3.435390 18.978087 6.205652 1 1 1
O 13.480390 18.978087 0.365348 1 1 1
O 16.654610 9.109087 6.936348 1 1 1
O 13.480390 10.628913 0.365348 1 1 1
O 16.654610 0.759913 6.936348 1 1 1
O 6.623673 18.859659 10.717301 1 1 1
O 3.421327 8.990659 4.146301 1 1 1
O 6.623673 10.747341 10.717301 1 1 1
O 3.421327 0.878341 4.146301 1 1 1
O 13.466327 0.878341 2.424699 1 1 1
O 16.668673 10.747341 8.995699 1 1 1
O 13.466327 8.990659 2.424699 1 1 1
O 16.668673 18.859659 8.995699 1 1 1
O 5.165139 1.308629 10.652905 1 1 1
O 4.879861 11.177629 4.081905 1 1 1
O 5.165139 8.560371 10.652905 1 1 1
O 4.879861 18.429371 4.081905 1 1 1
O 14.924861 18.429371 2.489095 1 1 1
O 15.210139 8.560371 9.060095 1 1 1
O 14.924861 11.177629 2.489095 1 1 1
O 15.210139 1.308629 9.060095 1 1 1
O 5.846190 2.558045 1.393052 1 1 1
O 4.198810 12.427045 7.964052 1 1 1
O 5.846190 7.310955 1.393052 1 1 1
O 4.198810 17.179955 7.964052 1 1 1
O 14.243810 17.179955 11.748948 1 1 1
O 15.891190 7.310955 5.177948 1 1 1
O 14.243810 12.427045 11.748948 1 1 1
O 15.891190 2.558045 5.177948 1 1 1
O 4.086306 0.898079 0.361405 1 1 1
O 5.958694 10.767079 6.932405 1 1 1
O 4.086306 8.970921 0.361405 1 1 1
O 5.958694 18.839921 6.932405 1 1 1
O 16.003694 18.839921 12.780595 1 1 1
O 14.131306 8.970921 6.209595 1 1 1
O 16.003694 10.767079 12.780595 1 1 1
O 14.131306 0.898079 6.209595 1 1 1
O 5.898424 0.019738 2.055409 1 1 1
O 4.146576 9.888738 8.626409 1 1 1
O 5.898424 9.849262 2.055409 1 1 1
O 4.146576 19.718262 8.626409 1 1 1
O 14.191576 19.718262 11.086591 1 1 1
O 15.943424 9.849262 4.515591 1 1 1
O 14.191576 9.888738 11.086591 1 1 1
O 15.943424 0.019738 4.515591 1 1 1
O 2.159675 2.496857 1.160439 1 1 1
O 7.885325 12.365857 7.731439 1 1 1
O 2.159675 7.372143 1.160439 1 1 1
O 7.885325 17.241143 7.731439 1 1 1
O 17.930325 17.241143 11.981561 1 1 1
O 12.204675 7.372143 5.410561 1 1 1
O 17.930325 12.365857 11.981561 1 1 1
O 12.204675 2.496857 5.410561 1 1 1
O 1.699614 0.730306 12.409991 1 1 1
O 8.345386 10.599306 5.838991 1 1 1
O 1.699614 9.138694 12.409991 1 1 1
O 8.345386 19.007694 5.838991 1 1 1
O 18.390386 19.007694 0.732009 1 1 1
O 11.744614 9.138694 7.303009 1 1 1
O 18.390386 10.599306 0.732009 1 1 1
O 11.744614 0.730306 7.303009 1 1 1
O 2.613709 1.541538 10.079914 1 1 1
O 7.431291 11.410538 3.508914 1 1 1
O 2.613709 8.327462 10.079914 1 1 1
O 7.431291 18.196462 3.508914 1 1 1
O 17.476291 18.196462 3.062086 1 1 1
O 12.658709 8.327462 9.633086 1 1 1
O 17.476291 11.410538 3.062086 1 1 1
O 12.658709 1.541538 9.633086 1 1 1
O 1.462552 18.926768 10.292814 1 1 1
O 8.582448 9.057768 3.721814 1 1 1
O 1.462552 10.680232 10.292814 1 1 1
O 8.582448 0.811232 3.721814 1 1 1
O 18.627448 0.811232 2.849186 1 1 1
O 11.507552 10.680232 9.420186 1 1 1
O 18.627448 9.057768 2.849186 1 1 1
O 11.507552 18.926768 9.420186 1 1 1
O 4.421809 2.591599 8.484475 1 1 1
O 5.623191 12.460599 1.913475 1 1 1
O 4.421809 7.277401 8.484475 1 1 1
O 5.623191 17.146401 1.913475 1 1 1
O 15.668191 17.146401 4.657525 1 1 1
O 14.466809 7.277401 11.228525 1 1 1
O 15.668191 12.460599 4.657525 1 1 1
O 14.466809 2.591599 11.228525 1 1 1
O 9.866199 16.872042 9.421500 1 1 1
O 0.178801 7.003042 2.850500 1 1 1
O 9.866199 12.734958 9.421500 1 1 1
O 0.178801 2.865958 2.850500 1 1 1
O 10.223801 2.865958 3.720500 1 1 1
O 19.911199 12.734958 10.291500 1 1 1
O 10.223801 7.003042 3.720500 1 1 1
O 19.911199 16.872042 10.291500 1 1 1
O 7.395129 16.404252 10.175851 1 1 1
O 2.649871 6.535252 3.604851 1 1 1
O 7.395129 13.202748 10.175851 1 1 1
O 2.649871 3.333748 3.604851 1 1 1
O 12.694871 3.333748 2.966149 1 1 1
O 17.440129 13.202748 9.537149 1 1 1
O 12.694871 6.535252 2.966149 1 1 1
O 17.440129 16.404252 9.537149 1 1 1
O 8.564367 14.803500 8.451620 1 1 1
O 1.480633 4.934500 1.880620 1 1 1
O 11.525633 4.934500 4.690380 1 1 1
O 18.609367 14.803500 11.261380 1 1 1
O 6.462953 16.996392 12.565066 1 1 1
O 3.582047 7.127392 5.994066 1 1 1
O 6.462953 12.610608 12.565066 1 1 1
O 3.582047 2.741608 5.994066 1 1 1
O 13.627047 2.741608 0.576934 1 1 1
O 16.507953 12.610608 7.147934 1 1 1
O 13.627047 7.127392 0.576934 1 1 1
O 16.507953 16.996392 7.147934 1 1 1
O 4.841690 16.939152 10.500458 1 1 1
O 5.203310 7.070152 3.929458 1 1 1
O 4.841690 12.667848 10.500458 1 1 1
O 5.203310 2.798848 3.929458 1 1 1
O 15.248310 2.798848 2.641542 1 1 1
O 14.886690 12.667848 9.212542 1 1 1
O 15.248310 7.070152 2.641542 1 1 1
O 14.886690 16.939152 9.212542 1 1 1
O 5.912487 14.803500 0.760922 1 1 1
O 4.132513 4.934500 7.331922 1 1 1
O 14.177513 4.934500 12.381078 1 1 1
O 15.957487 14.803500 5.810078 1 1 1
O 3.969784 16.408199 0.003943 1 1 1
O 6.075216 6.539199 6.574943 1 1 1
O 3.969784 13.198801 0.003943 1 1 1
O 6.075216 3.329801 6.574943 1 1 1
O 16.120216 3.329801 13.138057 1 1 1
O 14.014784 13.198801 6.567057 1 1 1
O 16.120216 6.539199 13.138057 1 1 1
O 14.014784 16.408199 6.567057 1 1 1
O 1.904532 14.803500 0.269411 1 1 1
O 8.140468 4.934500 6.840411 1 1 1
O 18.185468 4.934500 12.872589 1 1 1
O 11.949532 14.803500 6.301589 1 1 1
O 1.625281 17.112846 12.189205 1 1 1
O 8.419719 7.243846 5.618205 1 1 1
O 1.625281 12.494154 12.189205 1 1 1
O 8.419719 2.625154 5.618205 1 1 1
O 18.464719 2.625154 0.952795 1 1 1
O 11.670281 12.494154 7.523795 1 1 1
O 18.464719 7.243846 0.952795 1 1 1
O 11.670281 17.112846 7.523795 1 1 1
O 2.364593 16.520706 9.732965 1 1 1
O 7.680407 6.651706 3.161965 1 1 1
O 2.364593 13.086294 9.732965 1 1 1
O 7.680407 3.217294 3.161965 1 1 1
O 17.725407 3.217294 3.409035 1 1 1
O 12.409593 13.086294 9.980035 1 1 1
O 17.725407 6.651706 3.409035 1 1 1
O 12.409593 16.520706 9.980035 1 1 1
O 4.251044 14.803500 9.085065 1 1 1
O 5.793956 4.934500 2.514065 1 1 1
O 15.838956 4.934500 4.056935 1 1 1
O 14.296044 14.803500 10.627935 1 1 1
Si 8.465926 1.403372 9.065352 1 1 1
Si 1.579074 11.272372 2.494352 1 1 1
Si 8.465926 8.465628 9.065352 1 1 1
Si 1.579074 18.334628 2.494352 1 1 1
Si 11.624074 18.334628 4.076648 1 1 1
Si 18.510926 8.465628 10.647648 1 1 1
Si 11.624074 11.272372 4.076648 1 1 1
Si 18.510926 1.403372 10.647648 1 1 1
Si 6.547331 0.663197 11.170700 1 1 1
Si 3.497669 10.532197 4.599700 1 1 1
Si 6.547331 9.205803 11.170700 1 1 1
Si 3.497669 19.074803 4.599700 1 1 1
Si 13.542669 19.074803 1.971300 1 1 1
Si 16.592331 9.205803 8.542300 1 1 1
Si 13.542669 10.532197 1.971300 1 1 1
Si 16.592331 0.663197 8.542300 1 1 1
Si 5.609128 1.057957 0.860801 1 1 1
Si 4.435872 10.926957 7.431801 1 1 1
Si 5.609128 8.811043 0.860801 1 1 1
Si 4.435872 18.680043 7.431801 1 1 1
Si 14.480872 18.680043 12.281199 1 1 1
Si 15.654128 8.811043 5.710199 1 1 1
Si 14.480872 10.926957 12.281199 1 1 1
Si 15.654128 1.057957 5.710199 1 1 1
Si 2.503214 1.014533 0.632130 1 1 1
Si 7.541786 10.883533 7.203130 1 1 1
Si 2.503214 8.854467 0.632130 1 1 1
Si 7.541786 18.723467 7.203130 1 1 1
Si 17.586786 18.723467 12.509870 1 1 1
Si 12.548214 8.854467 5.938870 1 1 1
Si 17.586786 10.883533 12.509870 1 1 1
Si 12.548214 1.014533 5.938870 1 1 1
Si 1.448489 0.710568 10.819809 1 1 1
Si 8.596511 10.579568 4.248809 1 1 1
Si 1.448489 9.158432 10.819809 1 1 1
Si 8.596511 19.027432 4.248809 1 1 1
Si 18.641511 19.027432 2.322191 1 1 1
Si 11.493489 9.158432 8.893191 1 1 1
Si 18.641511 10.579568 2.322191 1 1 1
Si 11.493489 0.710568 8.893191 1 1 1
Si 4.086306 1.356001 9.458297 1 1 1
Si 5.958694 11.225001 2.887297 1 1 1
Si 4.086306 8.512999 9.458297 1 1 1
Si 5.958694 18.381999 2.887297 1 1 1
Si 16.003694 18.381999 3.683703 1 1 1
Si 14.131306 8.512999 10.254703 1 1 1
Si 16.003694 11.225001 3.683703 1 1 1
Si 14.131306 1.356001 10.254703 1 1 1
Si 8.427755 16.331221 8.943131 1 1 1
Si 1.617245 6.462221 2.372131 1 1 1
Si 8.427755 13.275779 8.943131 1 1 1
Si 1.617245 3.406779 2.372131 1 1 1
Si 11.662245 3.406779 4.198869 1 1 1
Si 18.472755 13.275779 10.769869 1 1 1
Si 11.662245 6.462221 4.198869 1 1 1
Si 18.472755 16.331221 10.769869 1 1 1
Si 6.332368 17.300357 10.988026 1 1 1
Si 3.712632 7.431357 4.417026 1 1 1
Si 6.332368 12.306643 10.988026 1 1 1
Si 3.712632 2.437643 4.417026 1 1 1
Si 13.757632 2.437643 2.153974 1 1 1
Si 16.377368 12.306643 8.724974 1 1 1
Si 13.757632 7.431357 2.153974 1 1 1
Si 16.377368 17.300357 8.724974 1 1 1
Si 5.490597 16.339116 0.528308 1 1 1
Si 4.554403 6.470116 7.099308 1 1 1
Si 5.490597 13.267884 0.528308 1 1 1
Si 4.554403 3.398884 7.099308 1 1 1
Si 14.599403 3.398884 12.613692 1 1 1
Si 15.535597 13.267884 6.042692 1 1 1
Si 14.599403 6.470116 12.613692 1 1 1
Si 15.535597 16.339116 6.042692 1 1 1
Si 2.380665 16.341090 0.240499 1 1 1
Si 7.664335 6.472090 6.811499 1 1 1
Si 2.380665 13.265910 0.240499 1 1 1
Si 7.664335 3.396910 6.811499 1 1 1
Si 17.709335 3.396910 12.901501 1 1 1
Si 12.425665 13.265910 6.330501 1 1 1
Si 17.709335 6.472090 12.901501 1 1 1
Si 12.425665 16.341090 6.330501 1 1 1
Si 1.319913 17.357597 10.627935 1 1 1
Si 8.725087 7.488597 4.056935 1 1 1
Si 1.319913 12.249403 10.627935 1 1 1
Si 8.725087 2.380403 4.056935 1 1 1
Si 18.770087 2.380403 2.514065 1 1 1
Si 11.364913 12.249403 9.085065 1 1 1
Si 18.770087 7.488597 2.514065 1 1 1
Si 11.364913 17.357597 9.085065 1 1 1
Si 3.911523 16.358854 9.320306 1 1 1
Si 6.133477 6.489854 2.749306 1 1 1
Si 3.911523 13.248146 9.320306 1 1 1
Si 6.133477 3.379146 2.749306 1 1 1
Si 16.178477 3.379146 3.821694 1 1 1
Si 13.956523 13.248146 10.392694 1 1 1
Si 16.178477 6.489854 3.821694 1 1 1
Si 13.956523 16.358854 10.392694 1 1 1
K_POINTS automatic
1 1 1 0 0 0
Anyway to overcome this? Is it better to start from a geometry obtained
from vc-relax calculation and then go mur_lc(mur_lc_elastic_constants)?
Thank you in advance
Regards,
Ahmed OMRAN
Researcher
Laboratoire Catalyse et Spectrochemie (LCS)
France
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