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Merge branch 'phonon_mag_noncollinear_july_2020' into 'develop' 

Phonon mag noncollinear July 2020 - test-suite update

See merge request QEF/q-e!1025
This commit is contained in:
giannozz 2020-07-17 20:16:21 +00:00
parent cfeeb78633 1a92052326
commit cd64c643b5
5 changed files with 1035 additions and 0 deletions
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4
test-suite/jobconfig
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@ -98,6 +98,10 @@ inputs_args = ('al.scf.in', '1'), ('al.ph.in', '2'), ('al.dvscfq2r.in', '6'), ('
program = PH
inputs_args = ('diam.scf.in', '1'), ('diam.ph.in', '2'), ('diam.q2r.in', '3'), ('diam.matdyn1.in', '4'), ('diam.matdyn2.in', '4'), ('diam.matdyn3.in', '4'), ('diam.dvscfq2r.in', '6'), ('diam.dvscfq2r.doneutral.in', '6'), ('diam.nscf.in', '1'), ('diam.ahc1.in', '2'), ('diam.nscf.nosym.in', '1'), ('diam.ahc2.in', '2'), ('diam.ahc3.in', '2'), ('diam.postahc1.in', '7'), ('diam.postahc2.in', '7'), ('diam.postahc3.in', '7')
[ph_Ni_nc_spinorbit_mag/]
program = PH
inputs_args = ('Ni.pw-in', '1'), ('Ni.ph-in', '2')
[epw_base/]
program = EPW
inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('scf_epw.in', '1'), ('nscf_epw.in', '1'), ('epw1.in', '3'), ('epw2.in', '3'), ('epw3.in', '3'), ('epw4.in', '3'), ('epw5.in', '3'), ('epw6.in', '3'), ('epw7.in', '3'), ('epw8.in', '3'), ('epw9.in', '3'), ('epw10.in', '3'), ('epw11.in', '3')

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test-suite/ph_Ni_nc_spinorbit_mag/Ni.ph-in Normal file
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@ -0,0 +1,8 @@
phonons of Ni at X/2
&inputph
tr2_ph=1.0d-12,
prefix='ni_so',
fildyn='nix.dyn',
outdir='../../tempdir'
/
0.0 0.0 0.5

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test-suite/ph_Ni_nc_spinorbit_mag/Ni.pw-in Normal file
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&control
calculation='scf'
restart_mode='from_scratch',
tprnfor = .true.
prefix='ni_so',
pseudo_dir = '../../pseudo',
outdir='../../tempdir/'
/
&system
ibrav=2, celldm(1) =6.65, nat= 1, ntyp= 1,
nr1=27,
nr2=27,
nr3=27,
lspinorb=.true.,
noncolin=.true.,
starting_magnetization(1)=0.5,
degauss=0.025,
angle1(1)=90,
smearing='mv',
occupations='smearing',
ecutwfc =27.0
ecutrho =200.0
/
&electrons
conv_thr = 1.0d-12
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 0.0 Ni.rel-pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS alat
Ni 0.00 0.00 0.00
K_POINTS AUTOMATIC
4 4 4 1 1 1

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test-suite/ph_Ni_nc_spinorbit_mag/benchmark.out.git.inp=Ni.ph-in.args=2 Normal file
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Program PHONON v.6.5 starts on 17Jul2020 at 10:33:56
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);
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 1 processors
MPI processes distributed on 1 nodes
Fft bands division: nmany = 1
Reading xml data from directory:
/u/a/aurru/Documents/Espresso/QEF_fork_Urru/q-e/tempdir/ni_so.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 313 163 61 3527 1411 331
Check: negative core charge= -0.000043
Reading collected, re-writing distributed wavefunctions
Phonon calculation in the non-collinear magnetic case;
please cite A. Urru and A. Dal Corso, Phys. Rev. B 100,
045115 (2019) for the theoretical background.
Calculation of q = 0.0000000 0.0000000 0.5000000
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 313 163 73 3527 1411 387
Title:
phonons of Ni at X/2
bravais-lattice index = 2
lattice parameter (alat) = 6.6500 a.u.
unit-cell volume = 73.5199 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 18
kinetic-energy cutoff = 27.0000 Ry
charge density cutoff = 200.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Noncollinear calculation with spin-orbit
celldm(1)= 6.650000 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 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Ni read from file:
/u/a/aurru/Documents/Espresso/QEF_fork_Urru/q-e/pseudo/Ni.rel-pbe-nd-rrkjus.UPF
MD5 check sum: fcfb7b43bd341ffe689acf079023b8ab
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1195 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ni 10.00 58.69340 Ni( 1.00)
16 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 256 Marzari-Vanderbilt smearing, width (Ry)= 0.0250
Number of k-points >= 100: set verbosity='high' to print them.
Dense grid: 3527 G-vectors FFT dimensions: ( 27, 27, 27)
Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 40.33 MB
Check: negative core charge= -0.000043
The potential is recalculated from file :
/u/a/aurru/Documents/Espresso/QEF_fork_Urru/q-e/tempdir/_ph0/ni_so.save/charge-density
Starting wfcs are 12 atomic + 6 random wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-10, avg # of iterations = 14.1
total cpu time spent up to now is 22.8 secs
End of band structure calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
the Fermi energy is 14.2894 ev
Writing output data file /u/a/aurru/Documents/Espresso/QEF_fork_Urru/q-e/tempdir/_ph0/ni_so.save/
phonons of Ni at X/2
bravais-lattice index = 2
lattice parameter (alat) = 6.6500 a.u.
unit-cell volume = 73.5199 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cut-off = 27.0000 Ry
charge density cut-off = 200.0000 Ry
convergence threshold = 1.0E-12
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Noncollinear calculation with spin-orbit
celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.5000 0.0000 0.5000 )
a(2) = ( 0.0000 0.5000 0.5000 )
a(3) = ( -0.5000 0.5000 0.0000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.0000 -1.0000 1.0000 )
b(2) = ( 1.0000 1.0000 1.0000 )
b(3) = ( -1.0000 1.0000 -1.0000 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.5000000 )
4 Sym.Ops. (no q -> -q+G )
G cutoff = 224.0338 ( 3527 G-vectors) FFT grid: ( 27, 27, 27)
G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15)
number of k points= 256 Marzari-Vanderbilt smearing, width (Ry)= 0.0250
PseudoPot. # 1 for Ni read from file:
/u/a/aurru/Documents/Espresso/QEF_fork_Urru/q-e/pseudo/Ni.rel-pbe-nd-rrkjus.UPF
MD5 check sum: fcfb7b43bd341ffe689acf079023b8ab
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1195 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
Mode symmetry, C_2v (mm2) point group:
Atomic displacements:
There are 3 irreducible representations
Representation 1 1 modes - To be done
Representation 2 1 modes - To be done
Representation 3 1 modes - To be done
Alpha used in Ewald sum = 2.1000
PHONON : 36.54s CPU 37.52s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 43.1 secs av.it.: 6.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.859E-02
iter # 2 total cpu time : 49.0 secs av.it.: 9.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.030E+01
iter # 3 total cpu time : 54.9 secs av.it.: 9.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.105E-02
iter # 4 total cpu time : 60.0 secs av.it.: 7.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.950E-02
iter # 5 total cpu time : 64.7 secs av.it.: 7.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.492E-04
iter # 6 total cpu time : 69.5 secs av.it.: 6.3
thresh= 1.222E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.584E-07
iter # 7 total cpu time : 74.6 secs av.it.: 6.6
thresh= 3.980E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.076E-09
iter # 8 total cpu time : 79.2 secs av.it.: 6.3
thresh= 4.557E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.480E-10
iter # 9 total cpu time : 83.9 secs av.it.: 6.4
thresh= 1.575E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.903E-13
iter # 10 total cpu time : 89.0 secs av.it.: 7.3
thresh= 9.435E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.962E-12
iter # 11 total cpu time : 93.4 secs av.it.: 6.0
thresh= 1.721E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.507E-13
iter # 12 total cpu time : 98.1 secs av.it.: 6.5
thresh= 9.750E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.055E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 103.8 secs av.it.: 5.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.896E-04
iter # 2 total cpu time : 109.9 secs av.it.: 9.4
thresh= 1.974E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.135E-01
iter # 3 total cpu time : 115.1 secs av.it.: 7.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.471E-04
iter # 4 total cpu time : 120.0 secs av.it.: 7.2
thresh= 2.114E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.926E-04
iter # 5 total cpu time : 124.7 secs av.it.: 6.5
thresh= 2.434E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.443E-06
iter # 6 total cpu time : 129.2 secs av.it.: 6.4
thresh= 2.333E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.876E-08
iter # 7 total cpu time : 134.1 secs av.it.: 7.0
thresh= 1.370E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.851E-10
iter # 8 total cpu time : 139.0 secs av.it.: 7.1
thresh= 1.963E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.286E-11
iter # 9 total cpu time : 143.8 secs av.it.: 7.2
thresh= 3.586E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.237E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 149.3 secs av.it.: 4.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.528E-06
iter # 2 total cpu time : 154.9 secs av.it.: 8.8
thresh= 2.128E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.591E-08
iter # 3 total cpu time : 160.5 secs av.it.: 8.8
thresh= 2.755E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.170E-09
iter # 4 total cpu time : 166.1 secs av.it.: 8.5
thresh= 5.630E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.328E-10
iter # 5 total cpu time : 171.2 secs av.it.: 7.7
thresh= 2.516E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.944E-11
iter # 6 total cpu time : 176.5 secs av.it.: 8.0
thresh= 8.333E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.033E-13
iter # 7 total cpu time : 182.0 secs av.it.: 8.5
thresh= 9.504E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.613E-13
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 4
List of q in the star:
1 0.000000000 0.000000000 0.500000000
2 0.000000000 -0.500000000 0.000000000
3 0.000000000 0.500000000 0.000000000
4 0.000000000 0.000000000 -0.500000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.500000000 )
**************************************************************************
freq ( 1) = 4.597676 [THz] = 153.361965 [cm-1]
freq ( 2) = 4.606090 [THz] = 153.642608 [cm-1]
freq ( 3) = 6.579325 [THz] = 219.462661 [cm-1]
**************************************************************************
Mode symmetry, C_2v (mm2) [C_s (m) ] magnetic point group:
freq ( 1- 1) = 153.4 [cm-1] --> A_1 D_1 S_1
freq ( 2- 2) = 153.6 [cm-1] --> B_1 D_3 S_3
freq ( 3- 3) = 219.5 [cm-1] --> B_2 D_4 S_4
init_run : 0.67s CPU 0.69s WALL ( 1 calls)
electrons : 21.59s CPU 22.08s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.03s CPU 0.04s WALL ( 1 calls)
hinit0 : 0.57s CPU 0.57s WALL ( 1 calls)
Called by electrons:
c_bands : 21.58s CPU 22.07s WALL ( 1 calls)
v_of_rho : 0.05s CPU 0.06s WALL ( 2 calls)
newd : 0.25s CPU 0.26s WALL ( 3 calls)
Called by c_bands:
init_us_2 : 0.22s CPU 0.23s WALL ( 2496 calls)
cegterg : 19.15s CPU 19.56s WALL ( 268 calls)
Called by *egterg:
cdiaghg : 3.81s CPU 3.86s WALL ( 3878 calls)
h_psi : 94.92s CPU 97.75s WALL ( 37241 calls)
s_psi : 10.69s CPU 11.00s WALL ( 73920 calls)
g_psi : 0.15s CPU 0.16s WALL ( 3622 calls)
Called by h_psi:
h_psi:calbec : 3.40s CPU 3.49s WALL ( 37241 calls)
vloc_psi : 85.31s CPU 87.89s WALL ( 37241 calls)
add_vuspsi : 5.72s CPU 5.89s WALL ( 37241 calls)
General routines
calbec : 7.67s CPU 7.90s WALL ( 80384 calls)
fft : 0.51s CPU 0.53s WALL ( 1556 calls)
ffts : 0.03s CPU 0.04s WALL ( 640 calls)
fftw : 79.56s CPU 82.34s WALL ( 1715932 calls)
interpolate : 0.12s CPU 0.13s WALL ( 244 calls)
davcio : 0.53s CPU 1.64s WALL ( 18918 calls)
Parallel routines
PHONON : 2m54.59s CPU 3m 3.01s WALL
INITIALIZATION:
phq_setup : 0.31s CPU 0.35s WALL ( 1 calls)
phq_init : 12.27s CPU 12.32s WALL ( 1 calls)
phq_init : 12.27s CPU 12.32s WALL ( 1 calls)
set_drhoc : 0.22s CPU 0.22s WALL ( 3 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 2 calls)
init_us_1 : 1.12s CPU 1.12s WALL ( 2 calls)
newd : 0.25s CPU 0.26s WALL ( 3 calls)
dvanqq : 0.38s CPU 0.39s WALL ( 1 calls)
drho : 10.91s CPU 10.93s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.77s CPU 0.78s WALL ( 1 calls)
phqscf : 138.04s CPU 145.33s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.01s WALL ( 1 calls)
phqscf : 138.04s CPU 145.33s WALL ( 1 calls)
solve_linter : 135.80s CPU 142.97s WALL ( 3 calls)
drhodv : 2.22s CPU 2.24s WALL ( 3 calls)
dynmat0 : 0.77s CPU 0.78s WALL ( 1 calls)
dynmat_us : 0.59s CPU 0.59s WALL ( 1 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
dynmatcc : 0.18s CPU 0.18s WALL ( 1 calls)
dynmat_us : 0.59s CPU 0.59s WALL ( 1 calls)
addusdynmat : 0.03s CPU 0.03s WALL ( 1 calls)
phqscf : 138.04s CPU 145.33s WALL ( 1 calls)
solve_linter : 135.80s CPU 142.97s WALL ( 3 calls)
solve_linter : 135.80s CPU 142.97s WALL ( 3 calls)
dvqpsi_us : 4.04s CPU 4.11s WALL ( 384 calls)
ortho : 2.11s CPU 2.14s WALL ( 3584 calls)
cgsolve : 99.10s CPU 101.99s WALL ( 3584 calls)
incdrhoscf : 10.41s CPU 10.83s WALL ( 3584 calls)
addusddens : 2.16s CPU 2.17s WALL ( 31 calls)
vpsifft : 7.77s CPU 8.26s WALL ( 3200 calls)
dv_of_drho : 0.68s CPU 0.79s WALL ( 28 calls)
mix_pot : 0.23s CPU 2.16s WALL ( 28 calls)
psymdvscf : 0.09s CPU 0.09s WALL ( 28 calls)
newdq : 5.56s CPU 5.59s WALL ( 56 calls)
adddvscf : 2.20s CPU 2.26s WALL ( 3200 calls)
drhodvus : 0.00s CPU 0.01s WALL ( 3 calls)
dvqpsi_us : 4.04s CPU 4.11s WALL ( 384 calls)
dvqpsi_us_on : 2.62s CPU 2.63s WALL ( 384 calls)
cgsolve : 99.10s CPU 101.99s WALL ( 3584 calls)
ch_psi : 97.93s CPU 100.77s WALL ( 33095 calls)
ch_psi : 97.93s CPU 100.77s WALL ( 33095 calls)
h_psi : 94.92s CPU 97.75s WALL ( 37241 calls)
last : 10.67s CPU 10.94s WALL ( 33095 calls)
h_psi : 94.92s CPU 97.75s WALL ( 37241 calls)
add_vuspsi : 5.72s CPU 5.89s WALL ( 37241 calls)
incdrhoscf : 10.41s CPU 10.83s WALL ( 3584 calls)
drhodvus : 0.00s CPU 0.01s WALL ( 3 calls)
General routines
calbec : 7.67s CPU 7.90s WALL ( 80384 calls)
fft : 0.51s CPU 0.53s WALL ( 1556 calls)
ffts : 0.03s CPU 0.04s WALL ( 640 calls)
fftw : 79.56s CPU 82.34s WALL ( 1715932 calls)
davcio : 0.53s CPU 1.64s WALL ( 18918 calls)
write_rec : 0.09s CPU 0.98s WALL ( 31 calls)
PHONON : 2m54.59s CPU 3m 3.01s WALL
This run was terminated on: 10:36:59 17Jul2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

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Program PWSCF v.6.5 starts on 17Jul2020 at 10:33:46
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);
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 1 processors
MPI processes distributed on 1 nodes
Fft bands division: nmany = 1
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) = 3
Fixed quantization axis for GGA: 1.000000 0.000000 0.000000
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 313 163 61 3527 1411 331
bravais-lattice index = 2
lattice parameter (alat) = 6.6500 a.u.
unit-cell volume = 73.5199 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 18
kinetic-energy cutoff = 27.0000 Ry
charge density cutoff = 200.0000 Ry
convergence threshold = 1.0E-12
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PW PBX PBC
( 1 4 3 4 0 0 0)
Noncollinear calculation with spin-orbit
celldm(1)= 6.650000 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 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Ni read from file:
/u/a/aurru/Documents/Espresso/QEF_fork_Urru/q-e/pseudo/Ni.rel-pbe-nd-rrkjus.UPF
MD5 check sum: fcfb7b43bd341ffe689acf079023b8ab
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1195 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ni 10.00 58.69340 Ni( 1.00)
16 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 20 Marzari-Vanderbilt smearing, width (Ry)= 0.0250
cart. coord. in units 2pi/alat
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000
k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000
k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000
k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000
k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000
k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000
k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000
k( 11) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0312500
k( 12) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0312500
k( 13) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0312500
k( 14) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0312500
k( 15) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000
k( 16) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000
k( 17) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000
k( 18) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000
k( 19) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0312500
k( 20) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0312500
Dense grid: 3527 G-vectors FFT dimensions: ( 27, 27, 27)
Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 46.40 MB
Check: negative core charge= -0.000043
Generating pointlists ...
new r_m : 0.2917 (alat units) 1.9397 (a.u.) for type 1
Initial potential from superposition of free atoms
starting charge 9.99954, renormalised to 10.00000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 8.914255
magnetization : 4.457127 0.000000 0.000000
magnetization/charge: 0.500000 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 4.457127 90.000000 0.000000
==============================================================================
Starting wfcs are 12 randomized atomic wfcs + 6 random wfcs
total cpu time spent up to now is 1.7 secs
Self-consistent Calculation
iteration # 1 ecut= 27.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.2
total cpu time spent up to now is 2.5 secs
total energy = -90.41611994 Ry
estimated scf accuracy < 0.60071888 Ry
total magnetization = 1.64 -0.00 0.00 Bohr mag/cell
absolute magnetization = 1.65 Bohr mag/cell
iteration # 2 ecut= 27.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.01E-03, avg # of iterations = 2.0
total cpu time spent up to now is 3.2 secs
total energy = -90.54941209 Ry
estimated scf accuracy < 0.82024470 Ry
total magnetization = 0.68 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.73 Bohr mag/cell
iteration # 3 ecut= 27.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.01E-03, avg # of iterations = 1.1
total cpu time spent up to now is 3.7 secs
total energy = -90.69205028 Ry
estimated scf accuracy < 0.02707901 Ry
total magnetization = 0.82 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.97 Bohr mag/cell
iteration # 4 ecut= 27.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.71E-04, avg # of iterations = 1.9
total cpu time spent up to now is 4.3 secs
total energy = -90.69862588 Ry
estimated scf accuracy < 0.00177733 Ry
total magnetization = 0.77 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.89 Bohr mag/cell
iteration # 5 ecut= 27.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.78E-05, avg # of iterations = 2.5
total cpu time spent up to now is 4.9 secs
total energy = -90.69866935 Ry
estimated scf accuracy < 0.00051147 Ry
total magnetization = 0.71 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.83 Bohr mag/cell
iteration # 6 ecut= 27.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.11E-06, avg # of iterations = 2.4
total cpu time spent up to now is 5.5 secs
total energy = -90.69888482 Ry
estimated scf accuracy < 0.00046896 Ry
total magnetization = 0.77 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.86 Bohr mag/cell
iteration # 7 ecut= 27.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.69E-06, avg # of iterations = 1.0
total cpu time spent up to now is 6.1 secs
total energy = -90.69883672 Ry
estimated scf accuracy < 0.00000610 Ry
total magnetization = 0.73 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.84 Bohr mag/cell
iteration # 8 ecut= 27.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.10E-08, avg # of iterations = 1.9
total cpu time spent up to now is 6.7 secs
total energy = -90.69883744 Ry
estimated scf accuracy < 0.00000072 Ry
total magnetization = 0.74 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.84 Bohr mag/cell
iteration # 9 ecut= 27.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.17E-09, avg # of iterations = 1.2
total cpu time spent up to now is 7.3 secs
total energy = -90.69883746 Ry
estimated scf accuracy < 0.00000032 Ry
total magnetization = 0.74 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.84 Bohr mag/cell
iteration # 10 ecut= 27.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.17E-09, avg # of iterations = 1.0
total cpu time spent up to now is 7.8 secs
total energy = -90.69883745 Ry
estimated scf accuracy < 0.00000001 Ry
total magnetization = 0.74 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.84 Bohr mag/cell
iteration # 11 ecut= 27.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.13E-10, avg # of iterations = 1.8
total cpu time spent up to now is 8.4 secs
total energy = -90.69883745 Ry
estimated scf accuracy < 3.0E-09 Ry
total magnetization = 0.74 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.84 Bohr mag/cell
iteration # 12 ecut= 27.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.99E-11, avg # of iterations = 1.0
total cpu time spent up to now is 9.0 secs
total energy = -90.69883745 Ry
estimated scf accuracy < 6.8E-10 Ry
total magnetization = 0.74 -0.00 0.00 Bohr mag/cell
absolute magnetization = 0.84 Bohr mag/cell
iteration # 13 ecut= 27.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.80E-12, avg # of iterations = 1.1
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 8.737770
magnetization : 0.780737 -0.000000 -0.000000
magnetization/charge: 0.089352 -0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 0.780737 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 9.5 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
5.8331 5.8844 11.5662 11.7915 11.8617 12.4367 12.6761 12.7631
12.8786 12.9149 13.6191 13.6425 35.2222 35.2401 38.9946 39.1352
41.0060 41.0301
k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev):
8.5873 8.6306 11.2495 11.8165 11.9951 12.1265 12.5987 12.7705
12.9578 13.5977 13.7026 14.5228 27.1147 27.2861 32.6559 32.7203
39.6175 39.6915
k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev):
9.6659 10.1917 11.5048 11.9676 12.1491 12.2160 12.7627 12.8238
13.5581 14.4897 15.4967 15.9081 20.5088 20.9142 33.7562 33.7577
36.0330 36.1022
k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev):
7.3425 7.3772 11.1736 11.9772 12.0190 12.1504 12.6777 12.8589
13.0452 13.1505 13.5155 13.9488 31.2782 31.3797 36.2574 36.3348
36.7687 36.8390
k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev):
9.3935 9.5514 10.5805 11.3498 12.0414 12.6556 12.7754 13.4682
13.6002 13.8013 14.3498 14.5447 28.1659 28.2845 31.5116 31.5805
32.3467 32.3991
k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev):
10.3828 10.6409 10.8966 11.3294 11.6288 12.3501 12.9196 13.5211
13.6718 14.5311 19.0503 19.3343 22.3382 22.5457 26.0205 26.1821
28.3228 28.4195
k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev):
10.0191 10.3596 11.0559 11.4197 11.6888 12.1560 12.5069 13.2188
13.2983 14.1528 15.3192 15.9377 24.1042 24.3188 29.7665 29.8567
32.9082 32.9784
k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev):
9.7760 10.1652 10.2244 10.9043 12.8702 13.2962 13.6066 13.6878
14.1370 14.6059 16.7993 17.0516 24.9880 25.1959 26.3868 26.4815
30.1022 30.1142
k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev):
9.0523 9.3402 11.7654 11.8657 12.3432 12.5712 12.6655 12.6857
13.3202 13.3740 14.2261 14.2755 23.0130 23.2991 36.9127 37.0906
39.1992 39.2486
k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev):
10.3672 10.9733 11.0151 11.5097 11.5784 12.2772 12.5158 13.2388
13.3065 14.2385 17.7670 18.1218 21.2471 21.5509 27.2481 27.3805
34.3403 34.4037
k =-0.1250-0.3750 0.3750 ( 171 PWs) bands (ev):
8.5874 8.6306 11.2497 11.8174 11.9949 12.1261 12.5967 12.7654
12.9648 13.6090 13.6902 14.5234 27.1148 27.2860 32.6558 32.7203
39.6176 39.6914
k = 0.6250 0.3750-0.3750 ( 172 PWs) bands (ev):
9.6658 10.1917 11.5077 11.9476 12.1671 12.2240 12.7269 12.8508
13.5579 14.4896 15.4973 15.9078 20.5087 20.9142 33.7561 33.7580
36.0329 36.1023
k = 0.3750 0.1250-0.1250 ( 169 PWs) bands (ev):
7.3426 7.3771 11.1728 11.9862 12.0118 12.1522 12.6634 12.8838
13.0304 13.1484 13.5201 13.9477 31.2781 31.3797 36.2571 36.3350
36.7686 36.8392
k = 0.6250 0.1250-0.1250 ( 178 PWs) bands (ev):
9.3936 9.5514 10.5798 11.3508 12.0431 12.6435 12.7870 13.4596
13.6132 13.7923 14.3574 14.5402 28.1658 28.2846 31.5120 31.5802
32.3468 32.3990
k =-0.1250 0.8750 0.6250 ( 179 PWs) bands (ev):
10.3833 10.6413 10.8956 11.3288 11.6301 12.3508 12.9179 13.5167
13.6767 14.5310 19.0508 19.3340 22.3382 22.5457 26.0206 26.1821
28.3227 28.4195
k = 0.8750 0.6250-0.1250 ( 179 PWs) bands (ev):
10.3831 10.6410 10.8972 11.3276 11.6290 12.3530 12.9167 13.5184
13.6753 14.5310 19.0504 19.3342 22.3384 22.5456 26.0205 26.1821
28.3227 28.4196
k = 0.1250 0.6250 0.3750 ( 174 PWs) bands (ev):
10.0191 10.3596 11.0555 11.4219 11.6873 12.1566 12.5049 13.2247
13.2937 14.1527 15.3193 15.9376 24.1043 24.3187 29.7664 29.8568
32.9081 32.9784
k = 0.6250 0.3750 0.1250 ( 174 PWs) bands (ev):
10.0192 10.3594 11.0553 11.4217 11.6880 12.1570 12.5039 13.2310
13.2872 14.1529 15.3199 15.9373 24.1041 24.3188 29.7664 29.8567
32.9082 32.9784
k =-0.8750 0.1250-0.1250 ( 176 PWs) bands (ev):
9.7765 10.1646 10.2241 10.9050 12.8695 13.2972 13.6183 13.6714
14.1417 14.6049 16.7998 17.0513 24.9883 25.1958 26.3867 26.4815
30.1021 30.1143
k = 1.1250 0.3750-0.3750 ( 176 PWs) bands (ev):
10.3668 10.9707 11.0205 11.4969 11.5886 12.2815 12.5116 13.2260
13.3197 14.2381 17.7669 18.1218 21.2473 21.5508 27.2482 27.3806
34.3402 34.4037
the Fermi energy is 14.2913 ev
! total energy = -90.69883745 Ry
estimated scf accuracy < 2.1E-14 Ry
smearing contrib. (-TS) = 0.00066748 Ry
internal energy E=F+TS = -90.69950494 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -1.63320195 Ry
hartree contribution = 15.22844375 Ry
xc contribution = -35.34945234 Ry
ewald contribution = -68.94529439 Ry
total magnetization = 0.74 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.84 Bohr mag/cell
convergence has been achieved in 13 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
Writing output data file /u/a/aurru/Documents/Espresso/QEF_fork_Urru/q-e/tempdir/ni_so.save/
init_run : 0.87s CPU 0.89s WALL ( 1 calls)
electrons : 7.56s CPU 7.82s WALL ( 1 calls)
forces : 0.14s CPU 0.14s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.12s CPU 0.12s WALL ( 1 calls)
potinit : 0.03s CPU 0.04s WALL ( 1 calls)
hinit0 : 0.66s CPU 0.67s WALL ( 1 calls)
Called by electrons:
c_bands : 4.08s CPU 4.18s WALL ( 13 calls)
sum_band : 2.25s CPU 2.34s WALL ( 13 calls)
v_of_rho : 0.37s CPU 0.39s WALL ( 14 calls)
newd : 0.86s CPU 0.92s WALL ( 14 calls)
mix_rho : 0.04s CPU 0.04s WALL ( 13 calls)
Called by c_bands:
init_us_2 : 0.05s CPU 0.05s WALL ( 560 calls)
cegterg : 3.55s CPU 3.64s WALL ( 260 calls)
Called by *egterg:
cdiaghg : 0.25s CPU 0.26s WALL ( 739 calls)
h_psi : 2.84s CPU 2.92s WALL ( 759 calls)
s_psi : 0.15s CPU 0.16s WALL ( 759 calls)
g_psi : 0.02s CPU 0.02s WALL ( 479 calls)
Called by h_psi:
h_psi:calbec : 0.10s CPU 0.10s WALL ( 759 calls)
vloc_psi : 2.57s CPU 2.64s WALL ( 759 calls)
add_vuspsi : 0.17s CPU 0.17s WALL ( 759 calls)
General routines
calbec : 0.15s CPU 0.15s WALL ( 1099 calls)
fft : 0.14s CPU 0.15s WALL ( 527 calls)
ffts : 0.01s CPU 0.01s WALL ( 108 calls)
fftw : 2.38s CPU 2.45s WALL ( 51608 calls)
interpolate : 0.02s CPU 0.02s WALL ( 56 calls)
Parallel routines
PWSCF : 9.41s CPU 9.88s WALL
This run was terminated on: 10:33:56 17Jul2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=