mirror of https://gitlab.com/QEF/q-e.git
Merge branch 'fix_magnons' into 'develop'
turboMagnon updates See merge request QEF/q-e!1468
This commit is contained in:
giannozz
commit
8c4271e712
|
|
@ -114,15 +114,15 @@ input_description -distribution {Quantum Espresso} -package turboMAGNONS -progra
|
|||
}
|
||||
}
|
||||
|
||||
var b_pol -type INTEGER {
|
||||
var ipol -type INTEGER {
|
||||
default {1}
|
||||
info {
|
||||
An integer variable that determines which element of the
|
||||
dynamical polarizability will be computed:
|
||||
dynamical magnetic susceptibility will be computed:
|
||||
1 -> chi_xx(omega), 2 -> chi_yy(omega), and
|
||||
3 -> chi_zz(omega). When set to 4, three Lanczos chains
|
||||
are sequentially performed and the full polarizability
|
||||
tensor and the absorption coefficient are computed.
|
||||
are sequentially performed and the full susceptibility
|
||||
tensor is computed.
|
||||
}
|
||||
}
|
||||
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load Diff
|
|
@ -2,8 +2,8 @@
|
|||
calculation='scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='Fe'
|
||||
pseudo_dir = '/scratch/timrov/QE_gitlab/q-e/pseudo/'
|
||||
outdir='/scratch/timrov/QE_gitlab/q-e/tempdir/'
|
||||
pseudo_dir = '/scratch/timrov/QE_gitlab/magnons/q-e/pseudo/'
|
||||
outdir='/scratch/timrov/QE_gitlab/magnons/q-e/tempdir/'
|
||||
/
|
||||
&system
|
||||
nosym = .true.
|
||||
|
|
@ -28,7 +28,7 @@
|
|||
electron_maxstep = 200
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Fe 55.85 Fe.lda-sg15.UPF
|
||||
Fe 55.85 Fe.lda-pseudoDojo.UPF
|
||||
ATOMIC_POSITIONS alat
|
||||
Fe 0.00000000 0.00000000 0.00000000
|
||||
K_POINTS automatic
|
||||
|
|
|
|||
|
|
@ -0,0 +1,385 @@
|
|||
|
||||
Program PWSCF v.6.7GPU starts on 1Jul2021 at 12:57:59
|
||||
|
||||
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);
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
||||
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
|
||||
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 8 processors
|
||||
|
||||
MPI processes distributed on 1 nodes
|
||||
R & G space division: proc/nbgrp/npool/nimage = 8
|
||||
29003 MiB available memory on the printing compute node when the environment starts
|
||||
|
||||
Waiting for input...
|
||||
Reading input from standard input
|
||||
|
||||
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) = 4
|
||||
|
||||
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
||||
a serial algorithm will be used
|
||||
|
||||
|
||||
Parallelization info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Min 16 16 6 119 119 30
|
||||
Max 17 17 7 122 122 32
|
||||
Sum 129 129 55 959 959 249
|
||||
|
||||
Using Slab Decomposition
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 3
|
||||
lattice parameter (alat) = 5.4060 a.u.
|
||||
unit-cell volume = 78.9947 (a.u.)^3
|
||||
number of atoms/cell = 1
|
||||
number of atomic types = 1
|
||||
number of electrons = 16.00
|
||||
number of Kohn-Sham states= 24
|
||||
kinetic-energy cutoff = 20.0000 Ry
|
||||
charge density cutoff = 80.0000 Ry
|
||||
scf convergence threshold = 1.0E-12
|
||||
mixing beta = 0.3000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation= SLA PW NOGX NOGC
|
||||
( 1 4 0 0 0 0 0)
|
||||
Noncollinear calculation without spin-orbit
|
||||
|
||||
|
||||
celldm(1)= 5.406000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 0.500000 0.500000 0.500000 )
|
||||
a(2) = ( -0.500000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 -0.500000 0.500000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.000000 0.000000 1.000000 )
|
||||
b(2) = ( -1.000000 1.000000 0.000000 )
|
||||
b(3) = ( 0.000000 -1.000000 1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Fe read from file:
|
||||
/scratch/timrov/QE_gitlab/magnons/q-e/pseudo/Fe.lda-pseudoDojo.UPF
|
||||
MD5 check sum: b1fb9d3cb1d156aba92c681262384fac
|
||||
Pseudo is Norm-conserving + core correction, Zval = 16.0
|
||||
Generated using ONCVPSP code by D. R. Hamann
|
||||
Using radial grid of 1408 points, 6 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
l(5) = 2
|
||||
l(6) = 2
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Fe 16.00 55.85000 Fe( 1.00)
|
||||
|
||||
No symmetry found
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 8 Gaussian smearing, width (Ry)= 0.0200
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
||||
k( 2) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.1250000
|
||||
k( 3) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.1250000
|
||||
k( 4) = ( 0.5000000 0.0000000 -0.5000000), wk = 0.1250000
|
||||
k( 5) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.1250000
|
||||
k( 6) = ( -0.5000000 0.5000000 -1.0000000), wk = 0.1250000
|
||||
k( 7) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.1250000
|
||||
k( 8) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.1250000
|
||||
|
||||
Dense grid: 959 G-vectors FFT dimensions: ( 15, 15, 15)
|
||||
|
||||
Estimated max dynamical RAM per process > 1.22 MB
|
||||
|
||||
Estimated total dynamical RAM > 9.76 MB
|
||||
|
||||
Check: negative core charge= -0.006143
|
||||
Generating pointlists ...
|
||||
new r_m : 0.3572 (alat units) 1.9312 (a.u.) for type 1
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 15.99969, renormalised to 16.00000
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 14.470090 (integrated on a sphere of radius 0.357)
|
||||
magnetization : 0.000000 0.000000 2.170514
|
||||
magnetization/charge: 0.000000 0.000000 0.150000
|
||||
polar coord.: r, theta, phi [deg] : 2.170514 0.000000 360.000000
|
||||
|
||||
==============================================================================
|
||||
Starting wfcs are 20 randomized atomic wfcs + 4 random wfcs
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 20.00 Ry beta= 0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 5.5
|
||||
|
||||
total cpu time spent up to now is 0.2 secs
|
||||
|
||||
total energy = -235.51690386 Ry
|
||||
estimated scf accuracy < 10.47644466 Ry
|
||||
|
||||
total magnetization = 0.00 0.00 0.75 Bohr mag/cell
|
||||
absolute magnetization = 0.75 Bohr mag/cell
|
||||
|
||||
iteration # 2 ecut= 20.00 Ry beta= 0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.2 secs
|
||||
|
||||
total energy = -233.98541829 Ry
|
||||
estimated scf accuracy < 2.88374355 Ry
|
||||
|
||||
total magnetization = 0.00 -0.00 1.44 Bohr mag/cell
|
||||
absolute magnetization = 1.44 Bohr mag/cell
|
||||
|
||||
iteration # 3 ecut= 20.00 Ry beta= 0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.3 secs
|
||||
|
||||
total energy = -234.30963601 Ry
|
||||
estimated scf accuracy < 0.14905049 Ry
|
||||
|
||||
total magnetization = 0.00 -0.00 1.50 Bohr mag/cell
|
||||
absolute magnetization = 1.50 Bohr mag/cell
|
||||
|
||||
iteration # 4 ecut= 20.00 Ry beta= 0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.32E-04, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.3 secs
|
||||
|
||||
total energy = -234.31184164 Ry
|
||||
estimated scf accuracy < 0.02482291 Ry
|
||||
|
||||
total magnetization = 0.00 -0.00 1.50 Bohr mag/cell
|
||||
absolute magnetization = 1.50 Bohr mag/cell
|
||||
|
||||
iteration # 5 ecut= 20.00 Ry beta= 0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.55E-04, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.4 secs
|
||||
|
||||
total energy = -234.31547287 Ry
|
||||
estimated scf accuracy < 0.00011588 Ry
|
||||
|
||||
total magnetization = 0.00 -0.00 1.50 Bohr mag/cell
|
||||
absolute magnetization = 1.50 Bohr mag/cell
|
||||
|
||||
iteration # 6 ecut= 20.00 Ry beta= 0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.24E-07, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.4 secs
|
||||
|
||||
total energy = -234.31539022 Ry
|
||||
estimated scf accuracy < 0.00026180 Ry
|
||||
|
||||
total magnetization = 0.00 -0.00 1.50 Bohr mag/cell
|
||||
absolute magnetization = 1.50 Bohr mag/cell
|
||||
|
||||
iteration # 7 ecut= 20.00 Ry beta= 0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.24E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.5 secs
|
||||
|
||||
total energy = -234.31542295 Ry
|
||||
estimated scf accuracy < 0.00000017 Ry
|
||||
|
||||
total magnetization = 0.00 -0.00 1.50 Bohr mag/cell
|
||||
absolute magnetization = 1.50 Bohr mag/cell
|
||||
|
||||
iteration # 8 ecut= 20.00 Ry beta= 0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.08E-09, avg # of iterations = 2.1
|
||||
|
||||
total cpu time spent up to now is 0.6 secs
|
||||
|
||||
total energy = -234.31542291 Ry
|
||||
estimated scf accuracy < 0.00000009 Ry
|
||||
|
||||
total magnetization = 0.00 -0.00 1.50 Bohr mag/cell
|
||||
absolute magnetization = 1.50 Bohr mag/cell
|
||||
|
||||
iteration # 9 ecut= 20.00 Ry beta= 0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.65E-10, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.6 secs
|
||||
|
||||
total energy = -234.31542292 Ry
|
||||
estimated scf accuracy < 4.3E-10 Ry
|
||||
|
||||
total magnetization = 0.00 -0.00 1.50 Bohr mag/cell
|
||||
absolute magnetization = 1.50 Bohr mag/cell
|
||||
|
||||
iteration # 10 ecut= 20.00 Ry beta= 0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.68E-12, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.7 secs
|
||||
|
||||
total energy = -234.31542292 Ry
|
||||
estimated scf accuracy < 2.1E-12 Ry
|
||||
|
||||
total magnetization = 0.00 -0.00 1.50 Bohr mag/cell
|
||||
absolute magnetization = 1.50 Bohr mag/cell
|
||||
|
||||
iteration # 11 ecut= 20.00 Ry beta= 0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-13, avg # of iterations = 1.6
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 13.692067 (integrated on a sphere of radius 0.357)
|
||||
magnetization : 0.000023 -0.000032 1.396909
|
||||
magnetization/charge: 0.000002 -0.000002 0.102023
|
||||
polar coord.: r, theta, phi [deg] : 1.396909 0.001594 -54.506790
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 0.7 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 135 PWs) bands (ev):
|
||||
|
||||
-106.4204-105.7341 -52.0824 -52.0824 -52.0824 -51.0374 -51.0374 -51.0374
|
||||
8.7056 9.3367 16.5544 16.5544 16.5544 17.5259 17.5259 17.5259
|
||||
22.3640 22.3640 24.2086 24.2086 44.0511 44.0511 44.0511 44.4994
|
||||
|
||||
k = 0.0000 0.5000-0.5000 ( 118 PWs) bands (ev):
|
||||
|
||||
-106.3234-105.6260 -49.6803 -48.5821 -48.0490 -47.1695 -46.9750 -46.0630
|
||||
14.3815 15.2515 18.5019 19.3927 20.7637 21.2469 22.6245 23.0210
|
||||
24.4870 24.6577 27.1971 27.5774 28.3500 28.6469 38.2752 38.8653
|
||||
|
||||
k = 0.5000-0.5000 0.0000 ( 118 PWs) bands (ev):
|
||||
|
||||
-106.3234-105.6260 -49.6803 -48.5821 -48.0490 -47.1695 -46.9750 -46.0630
|
||||
14.3815 15.2515 18.5019 19.3927 20.7637 21.2469 22.6245 23.0210
|
||||
24.4870 24.6577 27.1971 27.5774 28.3500 28.6469 38.2752 38.8653
|
||||
|
||||
k = 0.5000 0.0000-0.5000 ( 118 PWs) bands (ev):
|
||||
|
||||
-106.3234-105.6260 -49.6803 -48.5821 -48.0490 -47.1695 -46.9750 -46.0630
|
||||
14.3815 15.2515 18.5019 19.3927 20.7637 21.2469 22.6245 23.0210
|
||||
24.4870 24.6577 27.1971 27.5774 28.3500 28.6469 38.2752 38.8653
|
||||
|
||||
k =-0.5000 0.0000-0.5000 ( 118 PWs) bands (ev):
|
||||
|
||||
-106.3234-105.6260 -49.6803 -48.5821 -48.0490 -47.1695 -46.9750 -46.0630
|
||||
14.3815 15.2515 18.5019 19.3927 20.7637 21.2469 22.6245 23.0210
|
||||
24.4870 24.6577 27.1971 27.5774 28.3500 28.6469 38.2752 38.8653
|
||||
|
||||
k =-0.5000 0.5000-1.0000 ( 118 PWs) bands (ev):
|
||||
|
||||
-106.3234-105.6260 -49.6803 -48.5821 -48.0490 -47.1695 -46.9750 -46.0630
|
||||
14.3815 15.2515 18.5019 19.3927 20.7637 21.2469 22.6245 23.0210
|
||||
24.4870 24.6577 27.1971 27.5774 28.3500 28.6469 38.2752 38.8653
|
||||
|
||||
k = 0.0000-0.5000-0.5000 ( 118 PWs) bands (ev):
|
||||
|
||||
-106.3234-105.6260 -49.6803 -48.5821 -48.0490 -47.1695 -46.9750 -46.0630
|
||||
14.3815 15.2515 18.5019 19.3927 20.7637 21.2469 22.6245 23.0210
|
||||
24.4870 24.6577 27.1971 27.5774 28.3500 28.6469 38.2752 38.8653
|
||||
|
||||
k = 0.0000 0.0000-1.0000 ( 116 PWs) bands (ev):
|
||||
|
||||
-106.3948-105.7024 -48.7461 -48.7461 -48.7461 -47.6537 -47.6537 -47.6537
|
||||
16.4273 16.4273 17.7662 17.7662 24.9299 24.9299 24.9299 26.0277
|
||||
26.0277 26.0277 29.8077 29.8077 29.8077 30.3041 30.3041 30.3041
|
||||
|
||||
the Fermi energy is 24.2564 ev
|
||||
|
||||
! total energy = -234.31542293 Ry
|
||||
estimated scf accuracy < 6.6E-13 Ry
|
||||
smearing contrib. (-TS) = -0.00391600 Ry
|
||||
internal energy E=F+TS = -234.31150693 Ry
|
||||
|
||||
The total energy is F=E-TS. E is the sum of the following terms:
|
||||
one-electron contribution = -67.03441174 Ry
|
||||
hartree contribution = 35.64952901 Ry
|
||||
xc contribution = -30.59148482 Ry
|
||||
ewald contribution = -172.33513937 Ry
|
||||
|
||||
total magnetization = 0.00 -0.00 1.50 Bohr mag/cell
|
||||
absolute magnetization = 1.50 Bohr mag/cell
|
||||
|
||||
convergence has been achieved in 11 iterations
|
||||
|
||||
Writing output data file /scratch/timrov/QE_gitlab/magnons/q-e/tempdir/Fe.save/
|
||||
|
||||
init_run : 0.03s CPU 0.04s WALL ( 1 calls)
|
||||
electrons : 0.56s CPU 0.62s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.48s CPU 0.54s WALL ( 11 calls)
|
||||
sum_band : 0.07s CPU 0.08s WALL ( 11 calls)
|
||||
v_of_rho : 0.00s CPU 0.00s WALL ( 12 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 11 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 184 calls)
|
||||
cegterg : 0.48s CPU 0.53s WALL ( 88 calls)
|
||||
|
||||
Called by *egterg:
|
||||
cdiaghg : 0.13s CPU 0.15s WALL ( 294 calls)
|
||||
h_psi : 0.33s CPU 0.37s WALL ( 302 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 206 calls)
|
||||
|
||||
Called by h_psi:
|
||||
h_psi:calbec : 0.01s CPU 0.01s WALL ( 302 calls)
|
||||
vloc_psi : 0.32s CPU 0.35s WALL ( 302 calls)
|
||||
add_vuspsi : 0.01s CPU 0.01s WALL ( 302 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.01s CPU 0.01s WALL ( 302 calls)
|
||||
fft : 0.01s CPU 0.01s WALL ( 102 calls)
|
||||
ffts : 0.00s CPU 0.00s WALL ( 44 calls)
|
||||
fftw : 0.34s CPU 0.38s WALL ( 25956 calls)
|
||||
|
||||
Parallel routines
|
||||
|
||||
PWSCF : 0.64s CPU 0.72s WALL
|
||||
|
||||
|
||||
This run was terminated on: 12:58: 0 1Jul2021
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -1,14 +1,14 @@
|
|||
&lr_input
|
||||
prefix = 'Fe',
|
||||
outdir = '/scratch/timrov/QE_gitlab/q-e/tempdir/',
|
||||
outdir = '/scratch/timrov/QE_gitlab/magnons/q-e/tempdir/',
|
||||
restart_step = 200,
|
||||
restart = .false.
|
||||
/
|
||||
&lr_control
|
||||
itermax = 800,
|
||||
itermax = 1600,
|
||||
q1 = 0.1d0,
|
||||
q2 = 0.1d0,
|
||||
q3 = 0.0d0,
|
||||
pseudo_hermitian = .true.
|
||||
b_pol = 2
|
||||
ipol = 2
|
||||
/
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load Diff
|
|
@ -1,10 +1,10 @@
|
|||
&lr_input
|
||||
prefix = 'Fe',
|
||||
outdir = '/scratch/timrov/QE_gitlab/q-e/tempdir/',
|
||||
outdir = '/scratch/timrov/QE_gitlab/magnons/q-e/tempdir/',
|
||||
magnons = .true.,
|
||||
itermax0 = 800,
|
||||
itermax = 800,
|
||||
extrapolation='no',
|
||||
itermax0 = 1600,
|
||||
itermax = 20000,
|
||||
extrapolation='osc',
|
||||
epsil = 0.001,
|
||||
ipol = 2,
|
||||
units = 1,
|
||||
|
|
|
|||
|
|
@ -0,0 +1,63 @@
|
|||
Warning: Only a single CPU will be used!
|
||||
|
||||
Program TDDFPT_PP v.6.7GPU starts on 1Jul2021 at 13: 1:12
|
||||
|
||||
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);
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
||||
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
|
||||
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 8 processors
|
||||
|
||||
MPI processes distributed on 1 nodes
|
||||
R & G space division: proc/nbgrp/npool/nimage = 8
|
||||
28937 MiB available memory on the printing compute node when the environment starts
|
||||
|
||||
|
||||
Reading 1600 Lanczos steps for direction 1
|
||||
1600 steps will be considered
|
||||
|
||||
|
||||
Polarization direction:1
|
||||
Lanczos coefficients:
|
||||
Average = 13.88229229
|
||||
Average oscillation amplitude = -0.01933565
|
||||
Average alpha = -0.00027223 0.00000000
|
||||
Average alpha oscillation amplitude = -0.00070543 0.00000000
|
||||
Average gamma = 13.88229229 -0.00000000
|
||||
Average gamma oscillation amplitude = -0.01933565 -0.00000000
|
||||
Extrapolation = osc
|
||||
ip = 1
|
||||
Average beta = 13.88229229
|
||||
Average beta oscillation amplitude = -0.01933565
|
||||
Average alpha = 0.00000000 0.00000000
|
||||
Average alpha oscillation amplitude = 0.00000000 0.00000000
|
||||
Average gamma = 13.88229229 0.00000000
|
||||
Average gamma oscillation amplitude = -0.01933565 0.00000000
|
||||
|
||||
Data ready, starting to calculate observables...
|
||||
|
||||
Broadening = 0.00100000 Ry
|
||||
|
||||
Output file name: Fe.plot_chi.dat
|
||||
|
||||
Output file name for the oscillator strength S Fe.plot_S.dat
|
||||
|
||||
chi_i_j: dipole polarizability tensor in units of e^2*a_0^2/energy
|
||||
|
||||
Insufficent info for S
|
||||
|
||||
Functions are reported in \hbar.\omega Energy unit is (eV)
|
||||
|
||||
TDDFPT_PP : 1.39s CPU 1.50s WALL
|
||||
|
||||
|
||||
This run was terminated on: 13: 1:14 1Jul2021
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -18,7 +18,7 @@ $ECHO "to calculate magnon dispersion of bulk iron."
|
|||
|
||||
# required executables and pseudopotentials
|
||||
BIN_LIST="pw.x turbo_magnons.x turbo_spectrum.x"
|
||||
PSEUDO_LIST="Fe.lda-sg15.UPF"
|
||||
PSEUDO_LIST="Fe.lda-pseudoDojo.UPF"
|
||||
|
||||
$ECHO
|
||||
$ECHO " executables directory: $BIN_DIR"
|
||||
|
|
@ -119,7 +119,7 @@ cat > $PREFIX.scf.in << EOF
|
|||
electron_maxstep = 200
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Fe 55.85 Fe.lda-sg15.UPF
|
||||
Fe 55.85 Fe.lda-pseudoDojo.UPF
|
||||
ATOMIC_POSITIONS alat
|
||||
Fe 0.00000000 0.00000000 0.00000000
|
||||
K_POINTS automatic
|
||||
|
|
@ -139,12 +139,12 @@ cat > $PREFIX.tddfpt.in << EOF
|
|||
restart = .false.
|
||||
/
|
||||
&lr_control
|
||||
itermax = 800,
|
||||
itermax = 1600,
|
||||
q1 = 0.1d0,
|
||||
q2 = 0.1d0,
|
||||
q3 = 0.0d0,
|
||||
pseudo_hermitian = .true.
|
||||
b_pol = 2
|
||||
ipol = 2
|
||||
/
|
||||
EOF
|
||||
$ECHO " Running the TDDFPT calculation for $PREFIX..."
|
||||
|
|
@ -158,9 +158,9 @@ cat > $PREFIX.tddfpt_pp.in << EOF
|
|||
prefix = '$PREFIX',
|
||||
outdir = '$TMP_DIR/',
|
||||
magnons = .true.,
|
||||
itermax0 = 800,
|
||||
itermax = 800,
|
||||
extrapolation='no',
|
||||
itermax0 = 1600,
|
||||
itermax = 20000,
|
||||
extrapolation='osc',
|
||||
epsil = 0.001,
|
||||
ipol = 2,
|
||||
units = 1,
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001-2016 Quantum ESPRESSO group
|
||||
! Copyright (C) 2001-2021 Quantum ESPRESSO group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
|
|
@ -57,6 +57,7 @@ SUBROUTINE bcast_lr_input
|
|||
CALL mp_bcast (lshift_d0psi, ionode_id,world_comm )
|
||||
CALL mp_bcast (tddfpt, ionode_id, world_comm )
|
||||
CALL mp_bcast (ethr_nscf, ionode_id, world_comm )
|
||||
call mp_bcast (ipol, ionode_id, world_comm )
|
||||
CALL plugin_arguments_bcast(ionode_id, world_comm)
|
||||
|
||||
! for EELS
|
||||
|
|
@ -109,7 +110,6 @@ SUBROUTINE bcast_lr_input
|
|||
call mp_bcast (force_real_gamma, ionode_id, world_comm )
|
||||
call mp_bcast (force_real_alpha, ionode_id, world_comm )
|
||||
call mp_bcast (force_zero_alpha, ionode_id, world_comm )
|
||||
call mp_bcast (b_pol, ionode_id, world_comm )
|
||||
CALL mp_barrier(world_comm)
|
||||
|
||||
#endif
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001-2019 Quantum ESPRESSO group
|
||||
! Copyright (C) 2001-2021 Quantum ESPRESSO group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
|
|
@ -48,7 +48,7 @@ SUBROUTINE lr_apply_liouvillian_eels ( evc1, evc1_new, interaction )
|
|||
! Local variables
|
||||
!
|
||||
LOGICAL :: interaction1
|
||||
INTEGER :: i,j,ir, ibnd, ig, ia, ios, is, ipol
|
||||
INTEGER :: i,j,ir, ibnd, ig, ia, ios, is
|
||||
INTEGER :: ik, &
|
||||
ikk, & ! index of the point k
|
||||
ikq, & ! index of the point k+q
|
||||
|
|
|
|||
|
|
@ -23,9 +23,8 @@ PROGRAM lr_magnons_main
|
|||
& d0psi, d0psi2, LR_iteration, LR_polarization, &
|
||||
& plot_type, nbnd_total, pseudo_hermitian, &
|
||||
& itermax_int, revc0, lr_io_level, code3, &
|
||||
& magnons, approximation, V0psi, &
|
||||
& evc1_rgt, evc1_lft, evc1_rgt_old, evc1_lft_old, &
|
||||
& b_pol, n_op
|
||||
& magnons, approximation, V0psi, ipol, n_op, &
|
||||
& evc1_rgt, evc1_lft, evc1_rgt_old, evc1_lft_old
|
||||
USE io_files, ONLY : nd_nmbr
|
||||
USE global_version, ONLY : version_number
|
||||
USE ions_base, ONLY : tau,nat,atm,ityp
|
||||
|
|
@ -145,7 +144,7 @@ PROGRAM lr_magnons_main
|
|||
LR_polarization = ip
|
||||
pol_index = LR_polarization
|
||||
ELSE
|
||||
LR_polarization = b_pol
|
||||
LR_polarization = ipol
|
||||
ENDIF
|
||||
!
|
||||
! Read the starting Lanczos vectors V0psi and O_psi for magnons from the file,
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001-2016 Quantum ESPRESSO group
|
||||
! Copyright (C) 2001-2021 Quantum ESPRESSO group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
|
|
@ -19,7 +19,7 @@ SUBROUTINE lr_read_d0psi()
|
|||
USE io_files, ONLY : prefix, diropn, tmp_dir, wfc_dir
|
||||
USE lr_variables, ONLY : d0psi, d0psi2, n_ipol, LR_polarization, &
|
||||
& lr_verbosity, nwordd0psi, iund0psi, eels, &
|
||||
& magnons, V0psi, O_psi, b_pol, n_op
|
||||
& magnons, V0psi, O_psi, ipol, n_op
|
||||
USE wvfct, ONLY : nbnd, npwx, et
|
||||
USE io_global, ONLY : stdout
|
||||
USE qpoint, ONLY : nksq
|
||||
|
|
@ -59,7 +59,7 @@ SUBROUTINE lr_read_d0psi()
|
|||
!
|
||||
IF (n_ipol==1) THEN
|
||||
!
|
||||
CALL diropn ( iund0psi, 'V0psi.'//trim(int_to_char(b_pol)), nwordd0psi, exst)
|
||||
CALL diropn ( iund0psi, 'V0psi.'//trim(int_to_char(ipol)), nwordd0psi, exst)
|
||||
!
|
||||
IF (.not.exst .and. wfc_dir /= 'undefined') THEN
|
||||
!
|
||||
|
|
@ -67,10 +67,10 @@ SUBROUTINE lr_read_d0psi()
|
|||
CLOSE( UNIT = iund0psi)
|
||||
tmp_dir = tmp_dir_saved
|
||||
!
|
||||
CALL diropn ( iund0psi, 'V0psi.'//trim(int_to_char(b_pol)), nwordd0psi, exst)
|
||||
CALL diropn ( iund0psi, 'V0psi.'//trim(int_to_char(ipol)), nwordd0psi, exst)
|
||||
!
|
||||
IF (.not.exst) CALL errore('lr_read_d0psi', &
|
||||
& trim( prefix )//'.V0psi.'//trim(int_to_char(b_pol))//' not found',1)
|
||||
& trim( prefix )//'.V0psi.'//trim(int_to_char(ipol))//' not found',1)
|
||||
!
|
||||
ENDIF
|
||||
!
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001-2018 Quantum ESPRESSO group
|
||||
! Copyright (C) 2001-2021 Quantum ESPRESSO group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
|
|
@ -63,7 +63,7 @@ SUBROUTINE lr_readin
|
|||
CHARACTER(LEN=80) :: disk_io
|
||||
! Specify the amount of I/O activities
|
||||
CHARACTER(LEN=6) :: int_to_char
|
||||
INTEGER :: ios, iunout, ierr, ipol
|
||||
INTEGER :: ios, iunout, ierr
|
||||
!
|
||||
CHARACTER(LEN=80) :: card
|
||||
INTEGER :: i
|
||||
|
|
@ -75,8 +75,7 @@ SUBROUTINE lr_readin
|
|||
& scissor, pseudo_hermitian, d0psi_rs, lshift_d0psi, &
|
||||
& q1, q2, q3, approximation, calculator, alpha_mix, start, &
|
||||
& end, increment, epsil, units, ethr_nscf, force_real_gamma, &
|
||||
& force_real_alpha, force_zero_alpha, &
|
||||
& b_pol, lan_precondition
|
||||
& force_real_alpha, force_zero_alpha, lan_precondition
|
||||
NAMELIST / lr_post / omeg, beta_gamma_z_prefix, w_T_npol, plot_type, epsil, itermax_int,sum_rule
|
||||
namelist / lr_dav / num_eign, num_init, num_basis_max, residue_conv_thr, precondition, &
|
||||
& dav_debug, reference,single_pole, sort_contr, diag_of_h, close_pre, &
|
||||
|
|
@ -146,7 +145,6 @@ SUBROUTINE lr_readin
|
|||
force_real_gamma = .FALSE.
|
||||
force_real_alpha = .FALSE.
|
||||
force_zero_alpha = .FALSE.
|
||||
b_pol = 1
|
||||
lan_precondition = .FALSE.
|
||||
!
|
||||
! For lr_dav (Davidson program)
|
||||
|
|
@ -251,33 +249,21 @@ SUBROUTINE lr_readin
|
|||
ENDIF
|
||||
LR_polarization = 1
|
||||
!
|
||||
ELSEIF (magnons) THEN
|
||||
!
|
||||
IF (b_pol==4) THEN
|
||||
n_ipol = 3
|
||||
LR_polarization = 1
|
||||
ELSEIF (b_pol==1 .OR. b_pol==2 .OR. b_pol==3) THEN
|
||||
n_ipol = 1
|
||||
LR_polarization = b_pol
|
||||
ELSE
|
||||
CALL errore( 'lr_readin', 'b_pol must be 1, 2, 3, or 4',1)
|
||||
ENDIF
|
||||
!
|
||||
ELSE
|
||||
!
|
||||
! Optics: set up polarization direction(s)
|
||||
! Set up polarization direction(s) for the electric field (optics)
|
||||
! or for the magnetic field (magnons)
|
||||
!
|
||||
IF ( ipol==4 ) THEN
|
||||
!
|
||||
IF (ipol==4) THEN
|
||||
n_ipol = 3
|
||||
LR_polarization = 1
|
||||
!
|
||||
ELSE
|
||||
!
|
||||
ELSEIF (ipol==1 .OR. ipol==2 .OR. ipol==3) THEN
|
||||
n_ipol = 1
|
||||
LR_polarization = ipol
|
||||
!
|
||||
ENDIF
|
||||
!
|
||||
ELSE
|
||||
CALL errore( 'lr_readin', 'ipol must be 1, 2, 3, or 4',1)
|
||||
ENDIF
|
||||
!
|
||||
ENDIF
|
||||
!
|
||||
IF (itermax_int < itermax) itermax_int = itermax
|
||||
|
|
@ -637,10 +623,10 @@ CONTAINS
|
|||
!
|
||||
IF (magnons) THEN
|
||||
IF (xclib_dft_is('gradient')) &
|
||||
call errore('lr_readin', 'Magnons linear response calculation' // &
|
||||
call errore('lr_readin', 'Magnons linear response calculation ' // &
|
||||
& 'does not support GGA', 1 )
|
||||
IF ( (.not. noinv) .or. (.not. nosym)) THEN
|
||||
call errore('lr_readin', 'Magnons linear response calculation' // &
|
||||
call errore('lr_readin', 'Magnons linear response calculation ' // &
|
||||
& 'is not implemented with symmetry', 1 )
|
||||
ENDIF
|
||||
ENDIF
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001-2019 Quantum ESPRESSO group
|
||||
! Copyright (C) 2001-2021 Quantum ESPRESSO group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
|
|
@ -28,7 +28,7 @@ SUBROUTINE lr_solve_e
|
|||
USE lr_variables, ONLY : nwordd0psi, iund0psi,LR_polarization, test_case_no, &
|
||||
& n_ipol, evc0, d0psi, d0psi2, evc1, lr_verbosity, &
|
||||
& d0psi_rs, eels, lr_exx, magnons, &
|
||||
& V0psi, b_pol, O_psi, n_op
|
||||
& V0psi, ipol, O_psi, n_op
|
||||
USE lsda_mod, ONLY : lsda, isk, current_spin,nspin
|
||||
USE uspp, ONLY : vkb, okvan
|
||||
USE wvfct, ONLY : nbnd, npwx, et, current_k
|
||||
|
|
@ -90,7 +90,7 @@ SUBROUTINE lr_solve_e
|
|||
DO ip = 1, n_ipol
|
||||
!
|
||||
IF ( n_ipol == 1 ) THEN
|
||||
pol_index = b_pol
|
||||
pol_index = ipol
|
||||
ELSE
|
||||
pol_index = ip
|
||||
ENDIF
|
||||
|
|
@ -202,7 +202,7 @@ SUBROUTINE lr_solve_e
|
|||
!
|
||||
DO ip = 1, n_ipol
|
||||
!
|
||||
IF (n_ipol==1) CALL diropn ( iund0psi, 'V0psi.'//trim(int_to_char(b_pol)), nwordd0psi, exst)
|
||||
IF (n_ipol==1) CALL diropn ( iund0psi, 'V0psi.'//trim(int_to_char(ipol)), nwordd0psi, exst)
|
||||
IF (n_ipol==3) CALL diropn ( iund0psi, 'V0psi.'//trim(int_to_char(ip)), nwordd0psi, exst)
|
||||
!
|
||||
CALL davcio(V0psi(:,:,:,:,ip),nwordd0psi,iund0psi,1,1)
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
!
|
||||
! Copyright (C) 2001-2015 Quantum ESPRESSO group
|
||||
! Copyright (C) 2001-2021 Quantum ESPRESSO group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
|
|
@ -30,7 +30,7 @@ SUBROUTINE lr_sym_eels (dvtosym)
|
|||
COMPLEX(DP) :: dvtosym(dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, nspin_mag)
|
||||
! the charge density response to be symmetrized
|
||||
INTEGER, ALLOCATABLE :: ftau(:,:), s_scaled(:,:,:)
|
||||
INTEGER :: is, ri, rj, rk, i, j, k, ipol, isym, irot
|
||||
INTEGER :: is, ri, rj, rk, i, j, k, isym, irot
|
||||
! counters
|
||||
REAL(DP) :: gf(3), n(3)
|
||||
! temp variables
|
||||
|
|
|
|||
|
|
@ -31,6 +31,10 @@ MODULE lr_variables
|
|||
INTEGER :: size_evc
|
||||
CHARACTER (len=24) :: bgz_suffix
|
||||
!
|
||||
INTEGER :: ipol ! Polarization direction for the electric field (optics)
|
||||
! or for the magnetic field (magnons)
|
||||
! 1=x, 2=y, 3=z, 4={x,y,z}
|
||||
!
|
||||
LOGICAL :: lr_exx
|
||||
REAL(kind=dp) :: scissor
|
||||
!
|
||||
|
|
@ -137,8 +141,6 @@ MODULE lr_variables
|
|||
!
|
||||
!
|
||||
INTEGER :: n_op = 3
|
||||
INTEGER :: b_pol ! Magnetic field polarization
|
||||
! 1=x, 2=y, 3=z, 4={x,y,z}
|
||||
COMPLEX(kind=dp), ALLOCATABLE :: &
|
||||
alpha_magnons_store(:,:), &
|
||||
gamma_magnons_store(:,:)
|
||||
|
|
|
|||
|
|
@ -55,7 +55,7 @@ SUBROUTINE paw_deqsymmetrize(dbecsum)
|
|||
INTEGER :: m_o, m_u ! counters for sums on m
|
||||
INTEGER :: oh, uh, ouh ! auxiliary indexes corresponding to m_o and m_u
|
||||
INTEGER :: isym ! counter for symmetry operation
|
||||
INTEGER :: ipol, jpol, kpol
|
||||
INTEGER :: jpol, kpol
|
||||
INTEGER :: table(48, 48)
|
||||
|
||||
! The following mess is necessary because the symmetrization operation
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
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Reference in New Issue