[QE-users] Is my relax calculation converging
Coralie Khabbaz
khabbaz.coralie at gmail.com
Tue Jun 30 17:51:23 CEST 2020
I have been running my optimization calculation on my WN slab for 6 hours.
>From iteration 1 to iteration 500 my energy value has been changing to the
10^-2 or less. Do you think my energy value is going to converge but needs
more time or is there a problem (and if so, how can I fix it)? This is the
output file I got:
Message from routine get_command_line:
unexpected argument # 2 :-i
Program PWSCF v.6.1 (svn rev. 13369) starts on 30Jun2020 at 1:30:19
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details
at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 192 processors
R & G space division: proc/nbgrp/npool/nimage = 192
Waiting for input...
Reading input from standard input
Warning: card &CELL ignored
Warning: card / ignored
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
file N.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S
renormalized
file W.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 6S 5P
5D renormalized
Subspace diagonalization in iterative solution of the eigenvalue
problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 9* 9
procs)
Found symmetry operation: I + ( -0.5000 0.0000 0.0000)
This is a supercell, fractional translations are disabled
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 52 22 5 11415 3150 417
Max 53 23 6 11445 3168 449
Sum 10093 4291 1151 2194297 606291 84835
bravais-lattice index = 14
lattice parameter (alat) = 15.7361 a.u.
unit-cell volume = 12543.4129 (a.u.)^3
number of atoms/cell = 48
number of atomic types = 2
number of electrons = 456.00
number of Kohn-Sham states= 490
kinetic-energy cutoff = 50.3902 Ry
charge density cutoff = 475.2210 Ry
convergence threshold = 1.0E-06
mixing beta = 0.1581
number of iterations used = 8 local-TF mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
nstep = 200
celldm(1)= 15.736052 celldm(2)= 1.079226 celldm(3)= 3.035453
celldm(4)= -0.185547 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.079226 0.000000 )
a(3) = ( 0.000000 -0.563219 2.982743 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 0.926590 0.174964 )
b(3) = ( 0.000000 0.000000 0.335262 )
PseudoPot. # 1 for N read from file:
/home/coralee/projects/def-jkopysci/coralee/.pseudopot/N.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: e0e4e94a9c4025c5b51bd7d8793849bd
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
Generated using "atomic" code by A. Dal Corso v.5.1.2
Shape of augmentation charge: PSQ
Using radial grid of 1085 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for W read from file:
/home/coralee/projects/def-jkopysci/coralee/.pseudopot/W.pbe-spn-kjpaw_psl.1.0.0.UPF
MD5 check sum: f3acacb803c85a3663896168a67a7ce2
Pseudo is Projector augmented-wave + core cor, Zval = 14.0
Generated using "atomic" code by A. Dal Corso v.5.1.2
Shape of augmentation charge: PSQ
Using radial grid of 1273 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
N 5.00 14.00674 N( 1.00)
W 14.00 183.84000 W( 1.00)
Starting magnetic structure
atomic species magnetization
N 0.200
W 0.200
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 N tau( 1) = ( 0.3852312 0.3209930 1.7818541
)
2 N tau( 2) = ( 0.8852312 0.3209930 1.7818541
)
3 N tau( 3) = ( 0.3852312 -0.2186200 1.7818541
)
4 N tau( 4) = ( 0.8852312 -0.2186200 1.7818541
)
5 W tau( 5) = ( 0.3852312 0.5863722 1.7711498
)
6 W tau( 6) = ( 0.8852312 0.5863722 1.7711498
)
7 W tau( 7) = ( 0.3852312 0.0467592 1.7711498
)
8 W tau( 8) = ( 0.8852312 0.0467592 1.7711498
)
9 N tau( 9) = ( 0.1352313 0.6443508 1.7374686
)
10 N tau( 10) = ( 0.6352312 0.6443508 1.7374686
)
11 N tau( 11) = ( 0.1352313 0.1047377 1.7374686
)
12 N tau( 12) = ( 0.6352312 0.1047377 1.7374686
)
13 W tau( 13) = ( 0.1352313 0.3648474 1.7311320
)
14 W tau( 14) = ( 0.6352312 0.3648474 1.7311320
)
15 W tau( 15) = ( 0.1352313 -0.1747656 1.7311320
)
16 W tau( 16) = ( 0.6352312 -0.1747656 1.7311320
)
17 N tau( 17) = ( 0.3852312 0.6408628 1.5167330
)
18 N tau( 18) = ( 0.8852312 0.6408628 1.5167330
)
19 N tau( 19) = ( 0.3852312 0.1012498 1.5167330
)
20 N tau( 20) = ( 0.8852312 0.1012498 1.5167330
)
21 W tau( 21) = ( 0.3852312 0.3666288 1.5060287
)
22 W tau( 22) = ( 0.8852312 0.3666288 1.5060287
)
23 W tau( 23) = ( 0.3852312 -0.1729842 1.5060287
)
24 W tau( 24) = ( 0.8852312 -0.1729842 1.5060287
)
25 N tau( 25) = ( 0.1352313 0.4246075 1.4723475
)
26 N tau( 26) = ( 0.6352312 0.4246075 1.4723475
)
27 N tau( 27) = ( 0.1352313 -0.1150055 1.4723475
)
28 N tau( 28) = ( 0.6352312 -0.1150055 1.4723475
)
29 W tau( 29) = ( 0.1352313 0.6847172 1.4660107
)
30 W tau( 30) = ( 0.6352312 0.6847172 1.4660107
)
31 W tau( 31) = ( 0.1352313 0.1451041 1.4660107
)
32 W tau( 32) = ( 0.6352312 0.1451041 1.4660107
)
33 N tau( 33) = ( 0.3852312 0.4211194 1.2516118
)
34 N tau( 34) = ( 0.8852312 0.4211194 1.2516118
)
35 N tau( 35) = ( 0.3852312 -0.1184936 1.2516118
)
36 N tau( 36) = ( 0.8852312 -0.1184936 1.2516118
)
37 W tau( 37) = ( 0.3852312 0.6864986 1.2409076
)
38 W tau( 38) = ( 0.8852312 0.6864986 1.2409076
)
39 W tau( 39) = ( 0.3852312 0.1468856 1.2409076
)
40 W tau( 40) = ( 0.8852312 0.1468856 1.2409076
)
41 N tau( 41) = ( 0.1352313 0.7444773 1.2072262
)
42 N tau( 42) = ( 0.6352312 0.7444773 1.2072262
)
43 N tau( 43) = ( 0.1352313 0.2048643 1.2072262
)
44 N tau( 44) = ( 0.6352312 0.2048643 1.2072262
)
45 W tau( 45) = ( 0.1352313 0.4649739 1.2008896
)
46 W tau( 46) = ( 0.6352312 0.4649739 1.2008896
)
47 W tau( 47) = ( 0.1352313 -0.0746391 1.2008896
)
48 W tau( 48) = ( 0.6352312 -0.0746391 1.2008896
)
number of k points= 4 gaussian smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.0000000 -0.4632949 -0.0874821), wk = 0.2500000
k( 3) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000
k( 4) = ( -0.5000000 -0.4632949 -0.0874821), wk = 0.2500000
Dense grid: 2194297 G-vectors FFT dimensions: ( 120, 120, 360)
Smooth grid: 606291 G-vectors FFT dimensions: ( 72, 80, 216)
Estimated max dynamical RAM per process > 75.34MB
Estimated total allocated dynamical RAM > 14464.36MB
Generating pointlists ...
new r_m : 0.1068 (alat units) 1.6801 (a.u.) for type 1
new r_m : 0.1068 (alat units) 1.6801 (a.u.) for type 2
Initial potential from superposition of free atoms
Check: negative starting charge=(component1): -0.001367
Check: negative starting charge=(component2): -0.000912
starting charge 455.98646, renormalised to 456.00000
negative rho (up, down): 1.367E-03 9.115E-04
Starting wfc are 408 randomized atomic wfcs + 82 random wfc
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 11.8 secs
per-process dynamical memory: 111.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 50.39 Ry beta=0.16
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.4
negative rho (up, down): 1.815E-04 7.397E-05
total cpu time spent up to now is 91.7 secs
total energy = -18922.62699425 Ry
Harris-Foulkes estimate = -18923.50326373 Ry
estimated scf accuracy < 18.35022984 Ry
total magnetization = 17.52 Bohr mag/cell
absolute magnetization = 21.04 Bohr mag/cell
iteration # 2 ecut= 50.39 Ry beta=0.16
Davidson diagonalization with overlap
ethr = 4.02E-03, avg # of iterations = 1.0
negative rho (up, down): 2.600E-01 2.782E-01
total cpu time spent up to now is 124.8 secs
total energy = -18920.61522629 Ry
Harris-Foulkes estimate = -18922.77912017 Ry
estimated scf accuracy < 11.59887509 Ry
total magnetization = 16.77 Bohr mag/cell
absolute magnetization = 20.11 Bohr mag/cell
iteration # 3 ecut= 50.39 Ry beta=0.16
Davidson diagonalization with overlap
ethr = 2.54E-03, avg # of iterations = 1.4
negative rho (up, down): 1.835E-01 2.099E-01
total cpu time spent up to now is 157.9 secs
total energy = -18922.16475654 Ry
Harris-Foulkes estimate = -18922.19366580 Ry
estimated scf accuracy < 1.17725139 Ry
total magnetization = 12.59 Bohr mag/cell
absolute magnetization = 13.91 Bohr mag/cell
.....
iteration #519 ecut= 50.39 Ry beta=0.16
Davidson diagonalization with overlap
ethr = 8.38E-10, avg # of iterations = 2.0
negative rho (up, down): 4.807E-02 8.736E-02
total cpu time spent up to now is 25760.8 secs
total energy = -18922.33525065 Ry
Harris-Foulkes estimate = -18922.33934098 Ry
estimated scf accuracy < 0.00032491 Ry
total magnetization = 2.80 Bohr mag/cell
absolute magnetization = 5.59 Bohr mag/cell
iteration #520 ecut= 50.39 Ry beta=0.16
Davidson diagonalization with overlap
ethr = 8.38E-10, avg # of iterations = 5.0
negative rho (up, down): 4.734E-02 8.750E-02
total cpu time spent up to now is 25836.4 secs
total energy = -18922.33845071 Ry
Harris-Foulkes estimate = -18922.33845795 Ry
estimated scf accuracy < 0.00029607 Ry
total magnetization = 3.49 Bohr mag/cell
absolute magnetization = 5.60 Bohr mag/cell
iteration #521 ecut= 50.39 Ry beta=0.16
Davidson diagonalization with overlap
ethr = 8.38E-10, avg # of iterations = 3.0
negative rho (up, down): 4.659E-02 8.729E-02
total cpu time spent up to now is 25883.8 secs
total energy = -18922.33852878 Ry
Harris-Foulkes estimate = -18922.33847917 Ry
estimated scf accuracy < 0.00032948 Ry
total magnetization = 3.55 Bohr mag/cell
absolute magnetization = 5.62 Bohr mag/cell
iteration #522 ecut= 50.39 Ry beta=0.16
Davidson diagonalization with overlap
ethr = 8.38E-10, avg # of iterations = 2.5
negative rho (up, down): 4.530E-02 8.190E-02
total cpu time spent up to now is 25922.4 secs
total energy = -18922.33802807 Ry
Harris-Foulkes estimate = -18922.33853778 Ry
estimated scf accuracy < 0.00039280 Ry
total magnetization = 3.58 Bohr mag/cell
absolute magnetization = 5.64 Bohr mag/cell
iteration #523 ecut= 50.39 Ry beta=0.16
Davidson diagonalization with overlap
ethr = 8.38E-10, avg # of iterations = 4.6
negative rho (up, down): 4.528E-02 8.146E-02
total cpu time spent up to now is 25982.9 secs
total energy = -18922.33916064 Ry
Harris-Foulkes estimate = -18922.33912989 Ry
estimated scf accuracy < 0.00026667 Ry
total magnetization = 3.19 Bohr mag/cell
absolute magnetization = 5.58 Bohr mag/cell
iteration #524 ecut= 50.39 Ry beta=0.16
Davidson diagonalization with overlap
ethr = 8.38E-10, avg # of iterations = 2.1
negative rho (up, down): 4.556E-02 8.074E-02
total cpu time spent up to now is 26025.7 secs
total energy = -18922.33919903 Ry
Harris-Foulkes estimate = -18922.33916652 Ry
estimated scf accuracy < 0.00025649 Ry
total magnetization = 3.16 Bohr mag/cell
absolute magnetization = 5.58 Bohr mag/cell
iteration #525 ecut= 50.39 Ry beta=0.16
Davidson diagonalization with overlap
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