[CP2K-user] Electron density from plane wave DFT (SIRIUS)
Nimish Dwarakanath
nimish.d... at gmail.com
Thu Feb 4 17:48:35 UTC 2021
Hi,
I want to obtain the electron density in the Gaussian cube format of a pure
Plane Wave DFT calculation using the 'SIRIUS' library within CP2K-7.1. I
have modified an example from the CP2K website (
https://www.cp2k.org/howto:running_qe_computation) by including the section
controlling the printing of electron density cube file. The calculation
terminates normally but does not produce any Gaussian cube file.
I have attached the input script (Si7Ge_cube_input.txt) that I used and the
outputs from the CP2K program (Si7Ge_cube_output.txt & sirius_output.txt)
with this email.
Any input that helps me resolve the issue will be much appreciated.
Regards,
Nimish Dwarkanath,
Ph.D. student,
JNCASR, Bengaluru (INDIA)
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*** WARNING in input/input_keyword_types.F:286 :: keyword MEMORY_USAGE ***
*** assumed undefined type by default ***
*** WARNING in input/input_keyword_types.F:286 :: keyword XC_FUNCTIONALS ***
*** assumed undefined type by default ***
SIRIUS 6.4.1, git hash: 04226063af2b64ff6b303967c89adc2af5768592
HINT in environment.F:814 The compiler target flags (generic) used to build
this binary cannot exploit all extensions of this CPU model (x86_avx2).
Consider compiler target flags as part of FCFLAGS and CFLAGS (ARCH file).
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
SIRIUS version : 6.4.1
git hash : 04226063af2b64ff6b303967c89adc2af5768592
git branch : release tag v6.4.1
build time : Mon, 1 Feb 2021 20:33:44
start time : Wed, 3 Feb 2021 13:15:14
number of MPI ranks : 16
MPI grid : 16 1 1
maximum number of OMP threads : 1
number of MPI ranks per node : 16
page size (Kb) : 4
number of pages : 12316596
available memory (GB) : 46
FFT context for density and potential
=====================================
comm size : 16
plane wave cutoff : 20.000000
grid size : 72 72 72 total : 373248
grid limits : -35 36 -35 36 -35 36
number of G-vectors within the cutoff : 73063
local number of G-vectors : 4569
number of G-shells : 892
FFT context for coarse grid
=====================================
comm size : 1
plane wave cutoff : 10.000000
grid size : 36 36 36 total : 46656
grid limits : -17 18 -17 18 -17 18
number of G-vectors within the cutoff : 9139
local number of G-vectors : 573
number of G-shells : 224
Unit cell
--------------------------------------------------------------------------------
lattice vectors
a1 : 10.2625356600 0.0000000000 0.0000000000
a2 : 0.0000000000 10.2625356600 0.0000000000
a3 : 0.0000000000 0.0000000000 10.2625356600
reciprocal lattice vectors
b1 : 0.6122449183 0.0000000000 0.0000000000
b2 : 0.0000000000 0.6122449183 0.0000000000
b3 : 0.0000000000 0.0000000000 0.6122449183
unit cell volume : 1080.84654245 [a.u.^3]
1/sqrt(omega) : 0.03041711
MT volume : 0.000000 ( 0.00%)
IT volume : 1080.846542 (100.00%)
number of atom types : 2
type id : 0 symbol : Ge mt_radius : 203.145959, num_atoms: 1
type id : 1 symbol : Si mt_radius : 205.944975, num_atoms: 7
total number of atoms : 8
number of symmetry classes : 8
number of PAW atoms : 0
minimum bond length: 4.443808294402
number of pseudo wave-functions: 37
space group number : 0
international symbol : n/a
Hall symbol : n/a
number of operations : 1
transformation matrix :
1.000000 0.000000 0.000000
0.000000 1.000000 0.000000
0.000000 0.000000 1.000000
origin shift :
0.000000 0.000000 0.000000
label : Ge
--------------------------------------------------------------------------------
symbol : Ge
name :
zn : 14
mass : 132414.619497
mt_radius : 203.145959
num_mt_points : 873
grid_origin : 0.000000
grid_name : external
number of core electrons : 0.000000
number of valence electrons : 14.000000
total number of radial functions : 6
lmax of radial functions : 2
max. number of radial functions : 2
total number of basis functions : 18
number of aw basis functions : 0
number of lo basis functions : 18
number of ps wavefunctions : 3
label : Si
--------------------------------------------------------------------------------
symbol : Si
name :
zn : 4
mass : 51196.734525
mt_radius : 205.944975
num_mt_points : 899
grid_origin : 0.000000
grid_name : external
number of core electrons : 0.000000
number of valence electrons : 4.000000
total number of radial functions : 6
lmax of radial functions : 2
max. number of radial functions : 2
total number of basis functions : 18
number of aw basis functions : 0
number of lo basis functions : 18
number of ps wavefunctions : 2
total nuclear charge : 42
number of core electrons : 0.000000
number of valence electrons : 42.000000
total number of electrons : 42.000000
extra charge : 0.000000
total number of aw basis functions : 0
total number of lo basis functions : 144
number of first-variational states : -1
number of bands : 31
number of spins : 1
number of magnetic dimensions : 0
lmax_apw : -1
lmax_rho : 4
lmax_pot : 4
lmax_rf : 2
smearing width : 0.001000
cyclic block size : 16
|G+k| cutoff : 5.000000
valence relativity : zora
core relativity : Dirac
standard eigen-value solver : LAPACK
generalized eigen-value solver : LAPACK
processing unit : CPU
iterative solver : davidson
number of steps : 20
subspace size : 4
spglib version: 1.12.2
HDF5 version: 1.10.4
Libxc version: 4.3.4
XC functionals
==============
1) XC_LDA_X: Slater exchange
P. A. M. Dirac, Math. Proc. Cambridge Philos. Soc. 26, 376 (1930) (10.1017/S0305004100016108)
F. Bloch, Z. Phys. 57, 545 (1929) (10.1007/BF01340281)
2) XC_LDA_C_PZ: Perdew & Zunger
J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981) (10.1103/PhysRevB.23.5048)
total number of k-points : 8
--------------------------------------------------------------------------------
ik vk weight num_gkvec
--------------------------------------------------------------------------------
0 0.0000 0.0000 0.0000 0.125000 2301
1 0.0000 0.0000 0.5000 0.125000 2272
2 0.0000 0.5000 0.0000 0.125000 2272
3 0.0000 0.5000 0.5000 0.125000 2296
4 0.5000 0.0000 0.0000 0.125000 2272
5 0.5000 0.0000 0.5000 0.125000 2296
6 0.5000 0.5000 0.0000 0.125000 2296
7 0.5000 0.5000 0.5000 0.125000 2272
+------------------------------+
| SCF iteration 0 out of 100 |
+------------------------------+
[solve] average number of iterations: 10.375000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.44774398
<rho|V^{XC}> : -30.19763920
<rho|E^{XC}> : -43.70639863
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 105.85547863
one-electron contribution : -81.10558341 (Ha), -162.21116682 (Ry)
hartree contribution : 52.92773932
xc contribution : -43.70639863
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.29734195 (Ha), -280.59468389 (Ry)
band gap (eV) : 0.78759672
Efermi : 0.22500000
iteration : 0, RMS 1.918972473491E-05, energy difference : -1.402973419468E+02
+------------------------------+
| SCF iteration 1 out of 100 |
+------------------------------+
[solve] average number of iterations: 17.375000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.30195220
<rho|V^{XC}> : -30.24983001
<rho|E^{XC}> : -43.73763375
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.74769378
one-electron contribution : -81.79981597 (Ha), -163.59963193 (Ry)
hartree contribution : 53.37384689
xc contribution : -43.73763375
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.57670205 (Ha), -281.15340411 (Ry)
band gap (eV) : 0.37792332
Efermi : 0.24495087
iteration : 1, RMS 4.072468333354E-06, energy difference : -2.793601068177E-01
+------------------------------+
| SCF iteration 2 out of 100 |
+------------------------------+
[solve] average number of iterations: 16.500000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -4.87664550
<rho|V^{XC}> : -30.23068863
<rho|E^{XC}> : -43.71946728
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.12647756
one-electron contribution : -80.77243443 (Ha), -161.54486886 (Ry)
hartree contribution : 53.06323878
xc contribution : -43.71946728
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -139.84176215 (Ha), -279.68352431 (Ry)
band gap (eV) : 0.31127035
Efermi : 0.24495087
iteration : 2, RMS 1.797531178058E-06, energy difference : 7.349399006502E-01
+------------------------------+
| SCF iteration 3 out of 100 |
+------------------------------+
[solve] average number of iterations: 16.125000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.18545129
<rho|V^{XC}> : -30.23646836
<rho|E^{XC}> : -43.72360648
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.32657901
one-electron contribution : -81.27556194 (Ha), -162.55112389 (Ry)
hartree contribution : 53.16328951
xc contribution : -43.72360648
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.24897814 (Ha), -280.49795628 (Ry)
band gap (eV) : 0.36929580
Efermi : 0.24495087
iteration : 3, RMS 9.157946992459E-07, energy difference : -4.072159873519E-01
+------------------------------+
| SCF iteration 4 out of 100 |
+------------------------------+
[solve] average number of iterations: 15.250000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.08667968
<rho|V^{XC}> : -30.23731408
<rho|E^{XC}> : -43.72430054
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.32457352
one-electron contribution : -81.17393912 (Ha), -162.34787825 (Ry)
hartree contribution : 53.16228676
xc contribution : -43.72430054
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.14905213 (Ha), -280.29810426 (Ry)
band gap (eV) : 0.34020103
Efermi : 0.24495087
iteration : 4, RMS 1.343232838292E-07, energy difference : 9.992601152695E-02
+------------------------------+
| SCF iteration 5 out of 100 |
+------------------------------+
[solve] average number of iterations: 12.375000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.08782688
<rho|V^{XC}> : -30.23738438
<rho|E^{XC}> : -43.72436403
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.32400240
one-electron contribution : -81.17444489 (Ha), -162.34888979 (Ry)
hartree contribution : 53.16200120
xc contribution : -43.72436403
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.14990695 (Ha), -280.29981389 (Ry)
band gap (eV) : 0.34543229
Efermi : 0.24495087
iteration : 5, RMS 1.216121458440E-08, energy difference : -8.548181549202E-04
+------------------------------+
| SCF iteration 6 out of 100 |
+------------------------------+
[solve] average number of iterations: 9.000000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.08811925
<rho|V^{XC}> : -30.23738438
<rho|E^{XC}> : -43.72436403
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.32400240
one-electron contribution : -81.17473727 (Ha), -162.34947453 (Ry)
hartree contribution : 53.16200120
xc contribution : -43.72436403
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.15019932 (Ha), -280.30039864 (Ry)
band gap (eV) : 0.34573111
Efermi : 0.24495087
iteration : 6, RMS 4.244934818407E-09, energy difference : -2.923729603594E-04
+------------------------------+
| SCF iteration 7 out of 100 |
+------------------------------+
[solve] average number of iterations: 0.000000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.08811925
<rho|V^{XC}> : -30.23738438
<rho|E^{XC}> : -43.72436403
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.32400240
one-electron contribution : -81.17473727 (Ha), -162.34947453 (Ry)
hartree contribution : 53.16200120
xc contribution : -43.72436403
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.15019932 (Ha), -280.30039864 (Ry)
band gap (eV) : 0.34573111
Efermi : 0.24495087
iteration : 7, RMS 4.244934818388E-09, energy difference : 0.000000000000E+00
converged after 8 SCF iterations!
*** WARNING in input/input_keyword_types.F:286 :: keyword MEMORY_USAGE ***
*** assumed undefined type by default ***
*** WARNING in input/input_keyword_types.F:286 :: keyword XC_FUNCTIONALS ***
*** assumed undefined type by default ***
SIRIUS 6.4.1, git hash: 04226063af2b64ff6b303967c89adc2af5768592
HINT in environment.F:814 The compiler target flags (generic) used to build
this binary cannot exploit all extensions of this CPU model (x86_avx2).
Consider compiler target flags as part of FCFLAGS and CFLAGS (ARCH file).
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
SIRIUS version : 6.4.1
git hash : 04226063af2b64ff6b303967c89adc2af5768592
git branch : release tag v6.4.1
build time : Mon, 1 Feb 2021 20:33:44
start time : Thu, 4 Feb 2021 11:03:52
number of MPI ranks : 16
MPI grid : 16 1 1
maximum number of OMP threads : 1
number of MPI ranks per node : 16
page size (Kb) : 4
number of pages : 12316596
available memory (GB) : 46
FFT context for density and potential
=====================================
comm size : 16
plane wave cutoff : 20.000000
grid size : 72 72 72 total : 373248
grid limits : -35 36 -35 36 -35 36
number of G-vectors within the cutoff : 73063
local number of G-vectors : 4569
number of G-shells : 892
FFT context for coarse grid
=====================================
comm size : 1
plane wave cutoff : 10.000000
grid size : 36 36 36 total : 46656
grid limits : -17 18 -17 18 -17 18
number of G-vectors within the cutoff : 9139
local number of G-vectors : 573
number of G-shells : 224
Unit cell
--------------------------------------------------------------------------------
lattice vectors
a1 : 10.2625356600 0.0000000000 0.0000000000
a2 : 0.0000000000 10.2625356600 0.0000000000
a3 : 0.0000000000 0.0000000000 10.2625356600
reciprocal lattice vectors
b1 : 0.6122449183 0.0000000000 0.0000000000
b2 : 0.0000000000 0.6122449183 0.0000000000
b3 : 0.0000000000 0.0000000000 0.6122449183
unit cell volume : 1080.84654245 [a.u.^3]
1/sqrt(omega) : 0.03041711
MT volume : 0.000000 ( 0.00%)
IT volume : 1080.846542 (100.00%)
number of atom types : 2
type id : 0 symbol : Ge mt_radius : 203.145959, num_atoms: 1
type id : 1 symbol : Si mt_radius : 205.944975, num_atoms: 7
total number of atoms : 8
number of symmetry classes : 8
number of PAW atoms : 0
minimum bond length: 4.443808294402
number of pseudo wave-functions: 37
space group number : 0
international symbol : n/a
Hall symbol : n/a
number of operations : 1
transformation matrix :
1.000000 0.000000 0.000000
0.000000 1.000000 0.000000
0.000000 0.000000 1.000000
origin shift :
0.000000 0.000000 0.000000
label : Ge
--------------------------------------------------------------------------------
symbol : Ge
name :
zn : 14
mass : 132414.619497
mt_radius : 203.145959
num_mt_points : 873
grid_origin : 0.000000
grid_name : external
number of core electrons : 0.000000
number of valence electrons : 14.000000
total number of radial functions : 6
lmax of radial functions : 2
max. number of radial functions : 2
total number of basis functions : 18
number of aw basis functions : 0
number of lo basis functions : 18
number of ps wavefunctions : 3
label : Si
--------------------------------------------------------------------------------
symbol : Si
name :
zn : 4
mass : 51196.734525
mt_radius : 205.944975
num_mt_points : 899
grid_origin : 0.000000
grid_name : external
number of core electrons : 0.000000
number of valence electrons : 4.000000
total number of radial functions : 6
lmax of radial functions : 2
max. number of radial functions : 2
total number of basis functions : 18
number of aw basis functions : 0
number of lo basis functions : 18
number of ps wavefunctions : 2
total nuclear charge : 42
number of core electrons : 0.000000
number of valence electrons : 42.000000
total number of electrons : 42.000000
extra charge : 0.000000
total number of aw basis functions : 0
total number of lo basis functions : 144
number of first-variational states : -1
number of bands : 31
number of spins : 1
number of magnetic dimensions : 0
lmax_apw : -1
lmax_rho : 4
lmax_pot : 4
lmax_rf : 2
smearing width : 0.001000
cyclic block size : 16
|G+k| cutoff : 5.000000
valence relativity : zora
core relativity : Dirac
standard eigen-value solver : LAPACK
generalized eigen-value solver : LAPACK
processing unit : CPU
iterative solver : davidson
number of steps : 20
subspace size : 4
spglib version: 1.12.2
HDF5 version: 1.10.4
Libxc version: 4.3.4
XC functionals
==============
1) XC_LDA_X: Slater exchange
P. A. M. Dirac, Math. Proc. Cambridge Philos. Soc. 26, 376 (1930) (10.1017/S0305004100016108)
F. Bloch, Z. Phys. 57, 545 (1929) (10.1007/BF01340281)
2) XC_LDA_C_PZ: Perdew & Zunger
J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981) (10.1103/PhysRevB.23.5048)
total number of k-points : 8
--------------------------------------------------------------------------------
ik vk weight num_gkvec
--------------------------------------------------------------------------------
0 0.0000 0.0000 0.0000 0.125000 2301
1 0.0000 0.0000 0.5000 0.125000 2272
2 0.0000 0.5000 0.0000 0.125000 2272
3 0.0000 0.5000 0.5000 0.125000 2296
4 0.5000 0.0000 0.0000 0.125000 2272
5 0.5000 0.0000 0.5000 0.125000 2296
6 0.5000 0.5000 0.0000 0.125000 2296
7 0.5000 0.5000 0.5000 0.125000 2272
+------------------------------+
| SCF iteration 0 out of 100 |
+------------------------------+
[solve] average number of iterations: 10.375000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.44774398
<rho|V^{XC}> : -30.19763920
<rho|E^{XC}> : -43.70639863
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 105.85547863
one-electron contribution : -81.10558341 (Ha), -162.21116682 (Ry)
hartree contribution : 52.92773932
xc contribution : -43.70639863
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.29734195 (Ha), -280.59468389 (Ry)
band gap (eV) : 0.78759672
Efermi : 0.22500000
iteration : 0, RMS 1.918972473491E-05, energy difference : -1.402973419468E+02
+------------------------------+
| SCF iteration 1 out of 100 |
+------------------------------+
[solve] average number of iterations: 17.375000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.30195220
<rho|V^{XC}> : -30.24983001
<rho|E^{XC}> : -43.73763375
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.74769378
one-electron contribution : -81.79981597 (Ha), -163.59963193 (Ry)
hartree contribution : 53.37384689
xc contribution : -43.73763375
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.57670205 (Ha), -281.15340411 (Ry)
band gap (eV) : 0.37792332
Efermi : 0.24495087
iteration : 1, RMS 4.072468333354E-06, energy difference : -2.793601068177E-01
+------------------------------+
| SCF iteration 2 out of 100 |
+------------------------------+
[solve] average number of iterations: 16.500000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -4.87664550
<rho|V^{XC}> : -30.23068863
<rho|E^{XC}> : -43.71946728
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.12647756
one-electron contribution : -80.77243443 (Ha), -161.54486886 (Ry)
hartree contribution : 53.06323878
xc contribution : -43.71946728
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -139.84176215 (Ha), -279.68352431 (Ry)
band gap (eV) : 0.31127035
Efermi : 0.24495087
iteration : 2, RMS 1.797531178058E-06, energy difference : 7.349399006502E-01
+------------------------------+
| SCF iteration 3 out of 100 |
+------------------------------+
[solve] average number of iterations: 16.125000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.18545129
<rho|V^{XC}> : -30.23646836
<rho|E^{XC}> : -43.72360648
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.32657901
one-electron contribution : -81.27556194 (Ha), -162.55112389 (Ry)
hartree contribution : 53.16328951
xc contribution : -43.72360648
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.24897814 (Ha), -280.49795628 (Ry)
band gap (eV) : 0.36929580
Efermi : 0.24495087
iteration : 3, RMS 9.157946992459E-07, energy difference : -4.072159873519E-01
+------------------------------+
| SCF iteration 4 out of 100 |
+------------------------------+
[solve] average number of iterations: 15.250000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.08667968
<rho|V^{XC}> : -30.23731408
<rho|E^{XC}> : -43.72430054
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.32457352
one-electron contribution : -81.17393912 (Ha), -162.34787825 (Ry)
hartree contribution : 53.16228676
xc contribution : -43.72430054
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.14905213 (Ha), -280.29810426 (Ry)
band gap (eV) : 0.34020103
Efermi : 0.24495087
iteration : 4, RMS 1.343232838292E-07, energy difference : 9.992601152695E-02
+------------------------------+
| SCF iteration 5 out of 100 |
+------------------------------+
[solve] average number of iterations: 12.375000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.08782688
<rho|V^{XC}> : -30.23738438
<rho|E^{XC}> : -43.72436403
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.32400240
one-electron contribution : -81.17444489 (Ha), -162.34888979 (Ry)
hartree contribution : 53.16200120
xc contribution : -43.72436403
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.14990695 (Ha), -280.29981389 (Ry)
band gap (eV) : 0.34543229
Efermi : 0.24495087
iteration : 5, RMS 1.216121458440E-08, energy difference : -8.548181549202E-04
+------------------------------+
| SCF iteration 6 out of 100 |
+------------------------------+
[solve] average number of iterations: 9.000000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.08811925
<rho|V^{XC}> : -30.23738438
<rho|E^{XC}> : -43.72436403
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.32400240
one-electron contribution : -81.17473727 (Ha), -162.34947453 (Ry)
hartree contribution : 53.16200120
xc contribution : -43.72436403
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.15019932 (Ha), -280.30039864 (Ry)
band gap (eV) : 0.34573111
Efermi : 0.24495087
iteration : 6, RMS 4.244934818407E-09, energy difference : -2.923729603594E-04
+------------------------------+
| SCF iteration 7 out of 100 |
+------------------------------+
[solve] average number of iterations: 0.000000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.08811925
<rho|V^{XC}> : -30.23738438
<rho|E^{XC}> : -43.72436403
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.32400240
one-electron contribution : -81.17473727 (Ha), -162.34947453 (Ry)
hartree contribution : 53.16200120
xc contribution : -43.72436403
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.15019932 (Ha), -280.30039864 (Ry)
band gap (eV) : 0.34573111
Efermi : 0.24495087
iteration : 7, RMS 4.244934818388E-09, energy difference : 0.000000000000E+00
converged after 8 SCF iterations!
*** WARNING in input/input_keyword_types.F:286 :: keyword MEMORY_USAGE ***
*** assumed undefined type by default ***
*** WARNING in input/input_keyword_types.F:286 :: keyword XC_FUNCTIONALS ***
*** assumed undefined type by default ***
SIRIUS 6.4.1, git hash: 04226063af2b64ff6b303967c89adc2af5768592
HINT in environment.F:814 The compiler target flags (generic) used to build
this binary cannot exploit all extensions of this CPU model (x86_avx2).
Consider compiler target flags as part of FCFLAGS and CFLAGS (ARCH file).
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
SIRIUS version : 6.4.1
git hash : 04226063af2b64ff6b303967c89adc2af5768592
git branch : release tag v6.4.1
build time : Mon, 1 Feb 2021 20:33:44
start time : Thu, 4 Feb 2021 11:08:57
number of MPI ranks : 16
MPI grid : 16 1 1
maximum number of OMP threads : 1
number of MPI ranks per node : 16
page size (Kb) : 4
number of pages : 12316596
available memory (GB) : 46
FFT context for density and potential
=====================================
comm size : 16
plane wave cutoff : 20.000000
grid size : 72 72 72 total : 373248
grid limits : -35 36 -35 36 -35 36
number of G-vectors within the cutoff : 73063
local number of G-vectors : 4569
number of G-shells : 892
FFT context for coarse grid
=====================================
comm size : 1
plane wave cutoff : 10.000000
grid size : 36 36 36 total : 46656
grid limits : -17 18 -17 18 -17 18
number of G-vectors within the cutoff : 9139
local number of G-vectors : 573
number of G-shells : 224
Unit cell
--------------------------------------------------------------------------------
lattice vectors
a1 : 10.2625356600 0.0000000000 0.0000000000
a2 : 0.0000000000 10.2625356600 0.0000000000
a3 : 0.0000000000 0.0000000000 10.2625356600
reciprocal lattice vectors
b1 : 0.6122449183 0.0000000000 0.0000000000
b2 : 0.0000000000 0.6122449183 0.0000000000
b3 : 0.0000000000 0.0000000000 0.6122449183
unit cell volume : 1080.84654245 [a.u.^3]
1/sqrt(omega) : 0.03041711
MT volume : 0.000000 ( 0.00%)
IT volume : 1080.846542 (100.00%)
number of atom types : 2
type id : 0 symbol : Ge mt_radius : 203.145959, num_atoms: 1
type id : 1 symbol : Si mt_radius : 205.944975, num_atoms: 7
total number of atoms : 8
number of symmetry classes : 8
number of PAW atoms : 0
minimum bond length: 4.443808294402
number of pseudo wave-functions: 37
space group number : 0
international symbol : n/a
Hall symbol : n/a
number of operations : 1
transformation matrix :
1.000000 0.000000 0.000000
0.000000 1.000000 0.000000
0.000000 0.000000 1.000000
origin shift :
0.000000 0.000000 0.000000
label : Ge
--------------------------------------------------------------------------------
symbol : Ge
name :
zn : 14
mass : 132414.619497
mt_radius : 203.145959
num_mt_points : 873
grid_origin : 0.000000
grid_name : external
number of core electrons : 0.000000
number of valence electrons : 14.000000
total number of radial functions : 6
lmax of radial functions : 2
max. number of radial functions : 2
total number of basis functions : 18
number of aw basis functions : 0
number of lo basis functions : 18
number of ps wavefunctions : 3
label : Si
--------------------------------------------------------------------------------
symbol : Si
name :
zn : 4
mass : 51196.734525
mt_radius : 205.944975
num_mt_points : 899
grid_origin : 0.000000
grid_name : external
number of core electrons : 0.000000
number of valence electrons : 4.000000
total number of radial functions : 6
lmax of radial functions : 2
max. number of radial functions : 2
total number of basis functions : 18
number of aw basis functions : 0
number of lo basis functions : 18
number of ps wavefunctions : 2
total nuclear charge : 42
number of core electrons : 0.000000
number of valence electrons : 42.000000
total number of electrons : 42.000000
extra charge : 0.000000
total number of aw basis functions : 0
total number of lo basis functions : 144
number of first-variational states : -1
number of bands : 31
number of spins : 1
number of magnetic dimensions : 0
lmax_apw : -1
lmax_rho : 4
lmax_pot : 4
lmax_rf : 2
smearing width : 0.001000
cyclic block size : 16
|G+k| cutoff : 5.000000
valence relativity : zora
core relativity : Dirac
standard eigen-value solver : LAPACK
generalized eigen-value solver : LAPACK
processing unit : CPU
iterative solver : davidson
number of steps : 20
subspace size : 4
spglib version: 1.12.2
HDF5 version: 1.10.4
Libxc version: 4.3.4
XC functionals
==============
1) XC_LDA_X: Slater exchange
P. A. M. Dirac, Math. Proc. Cambridge Philos. Soc. 26, 376 (1930) (10.1017/S0305004100016108)
F. Bloch, Z. Phys. 57, 545 (1929) (10.1007/BF01340281)
2) XC_LDA_C_PZ: Perdew & Zunger
J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981) (10.1103/PhysRevB.23.5048)
total number of k-points : 8
--------------------------------------------------------------------------------
ik vk weight num_gkvec
--------------------------------------------------------------------------------
0 0.0000 0.0000 0.0000 0.125000 2301
1 0.0000 0.0000 0.5000 0.125000 2272
2 0.0000 0.5000 0.0000 0.125000 2272
3 0.0000 0.5000 0.5000 0.125000 2296
4 0.5000 0.0000 0.0000 0.125000 2272
5 0.5000 0.0000 0.5000 0.125000 2296
6 0.5000 0.5000 0.0000 0.125000 2296
7 0.5000 0.5000 0.5000 0.125000 2272
+------------------------------+
| SCF iteration 0 out of 100 |
+------------------------------+
[solve] average number of iterations: 10.375000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.44774398
<rho|V^{XC}> : -30.19763920
<rho|E^{XC}> : -43.70639863
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 105.85547863
one-electron contribution : -81.10558341 (Ha), -162.21116682 (Ry)
hartree contribution : 52.92773932
xc contribution : -43.70639863
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.29734195 (Ha), -280.59468389 (Ry)
band gap (eV) : 0.78759672
Efermi : 0.22500000
iteration : 0, RMS 1.918972473491E-05, energy difference : -1.402973419468E+02
+------------------------------+
| SCF iteration 1 out of 100 |
+------------------------------+
[solve] average number of iterations: 17.375000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.30195220
<rho|V^{XC}> : -30.24983001
<rho|E^{XC}> : -43.73763375
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.74769378
one-electron contribution : -81.79981597 (Ha), -163.59963193 (Ry)
hartree contribution : 53.37384689
xc contribution : -43.73763375
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.57670205 (Ha), -281.15340411 (Ry)
band gap (eV) : 0.37792332
Efermi : 0.24495087
iteration : 1, RMS 4.072468333354E-06, energy difference : -2.793601068177E-01
+------------------------------+
| SCF iteration 2 out of 100 |
+------------------------------+
[solve] average number of iterations: 16.500000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -4.87664550
<rho|V^{XC}> : -30.23068863
<rho|E^{XC}> : -43.71946728
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.12647756
one-electron contribution : -80.77243443 (Ha), -161.54486886 (Ry)
hartree contribution : 53.06323878
xc contribution : -43.71946728
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -139.84176215 (Ha), -279.68352431 (Ry)
band gap (eV) : 0.31127035
Efermi : 0.24495087
iteration : 2, RMS 1.797531178058E-06, energy difference : 7.349399006502E-01
+------------------------------+
| SCF iteration 3 out of 100 |
+------------------------------+
[solve] average number of iterations: 16.125000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.18545129
<rho|V^{XC}> : -30.23646836
<rho|E^{XC}> : -43.72360648
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.32657901
one-electron contribution : -81.27556194 (Ha), -162.55112389 (Ry)
hartree contribution : 53.16328951
xc contribution : -43.72360648
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.24897814 (Ha), -280.49795628 (Ry)
band gap (eV) : 0.36929580
Efermi : 0.24495087
iteration : 3, RMS 9.157946992459E-07, energy difference : -4.072159873519E-01
+------------------------------+
| SCF iteration 4 out of 100 |
+------------------------------+
[solve] average number of iterations: 15.250000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.08667968
<rho|V^{XC}> : -30.23731408
<rho|E^{XC}> : -43.72430054
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.32457352
one-electron contribution : -81.17393912 (Ha), -162.34787825 (Ry)
hartree contribution : 53.16228676
xc contribution : -43.72430054
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.14905213 (Ha), -280.29810426 (Ry)
band gap (eV) : 0.34020103
Efermi : 0.24495087
iteration : 4, RMS 1.343232838292E-07, energy difference : 9.992601152695E-02
+------------------------------+
| SCF iteration 5 out of 100 |
+------------------------------+
[solve] average number of iterations: 12.375000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.08782688
<rho|V^{XC}> : -30.23738438
<rho|E^{XC}> : -43.72436403
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.32400240
one-electron contribution : -81.17444489 (Ha), -162.34888979 (Ry)
hartree contribution : 53.16200120
xc contribution : -43.72436403
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.14990695 (Ha), -280.29981389 (Ry)
band gap (eV) : 0.34543229
Efermi : 0.24495087
iteration : 5, RMS 1.216121458440E-08, energy difference : -8.548181549202E-04
+------------------------------+
| SCF iteration 6 out of 100 |
+------------------------------+
[solve] average number of iterations: 9.000000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.08811925
<rho|V^{XC}> : -30.23738438
<rho|E^{XC}> : -43.72436403
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.32400240
one-electron contribution : -81.17473727 (Ha), -162.34947453 (Ry)
hartree contribution : 53.16200120
xc contribution : -43.72436403
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.15019932 (Ha), -280.30039864 (Ry)
band gap (eV) : 0.34573111
Efermi : 0.24495087
iteration : 6, RMS 4.244934818407E-09, energy difference : -2.923729603594E-04
+------------------------------+
| SCF iteration 7 out of 100 |
+------------------------------+
[solve] average number of iterations: 0.000000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.08811925
<rho|V^{XC}> : -30.23738438
<rho|E^{XC}> : -43.72436403
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.32400240
one-electron contribution : -81.17473727 (Ha), -162.34947453 (Ry)
hartree contribution : 53.16200120
xc contribution : -43.72436403
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.15019932 (Ha), -280.30039864 (Ry)
band gap (eV) : 0.34573111
Efermi : 0.24495087
iteration : 7, RMS 4.244934818388E-09, energy difference : 0.000000000000E+00
converged after 8 SCF iterations!
*** WARNING in input/input_keyword_types.F:286 :: keyword MEMORY_USAGE ***
*** assumed undefined type by default ***
*** WARNING in input/input_keyword_types.F:286 :: keyword XC_FUNCTIONALS ***
*** assumed undefined type by default ***
SIRIUS 6.4.1, git hash: 04226063af2b64ff6b303967c89adc2af5768592
HINT in environment.F:814 The compiler target flags (generic) used to build
this binary cannot exploit all extensions of this CPU model (x86_avx2).
Consider compiler target flags as part of FCFLAGS and CFLAGS (ARCH file).
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
SIRIUS version : 6.4.1
git hash : 04226063af2b64ff6b303967c89adc2af5768592
git branch : release tag v6.4.1
build time : Mon, 1 Feb 2021 20:33:44
start time : Thu, 4 Feb 2021 11:11:18
number of MPI ranks : 16
MPI grid : 16 1 1
maximum number of OMP threads : 1
number of MPI ranks per node : 16
page size (Kb) : 4
number of pages : 12316596
available memory (GB) : 46
FFT context for density and potential
=====================================
comm size : 16
plane wave cutoff : 20.000000
grid size : 72 72 72 total : 373248
grid limits : -35 36 -35 36 -35 36
number of G-vectors within the cutoff : 73063
local number of G-vectors : 4569
number of G-shells : 892
FFT context for coarse grid
=====================================
comm size : 1
plane wave cutoff : 10.000000
grid size : 36 36 36 total : 46656
grid limits : -17 18 -17 18 -17 18
number of G-vectors within the cutoff : 9139
local number of G-vectors : 573
number of G-shells : 224
Unit cell
--------------------------------------------------------------------------------
lattice vectors
a1 : 10.2625356600 0.0000000000 0.0000000000
a2 : 0.0000000000 10.2625356600 0.0000000000
a3 : 0.0000000000 0.0000000000 10.2625356600
reciprocal lattice vectors
b1 : 0.6122449183 0.0000000000 0.0000000000
b2 : 0.0000000000 0.6122449183 0.0000000000
b3 : 0.0000000000 0.0000000000 0.6122449183
unit cell volume : 1080.84654245 [a.u.^3]
1/sqrt(omega) : 0.03041711
MT volume : 0.000000 ( 0.00%)
IT volume : 1080.846542 (100.00%)
number of atom types : 2
type id : 0 symbol : Ge mt_radius : 203.145959, num_atoms: 1
type id : 1 symbol : Si mt_radius : 205.944975, num_atoms: 7
total number of atoms : 8
number of symmetry classes : 8
number of PAW atoms : 0
minimum bond length: 4.443808294402
number of pseudo wave-functions: 37
space group number : 0
international symbol : n/a
Hall symbol : n/a
number of operations : 1
transformation matrix :
1.000000 0.000000 0.000000
0.000000 1.000000 0.000000
0.000000 0.000000 1.000000
origin shift :
0.000000 0.000000 0.000000
label : Ge
--------------------------------------------------------------------------------
symbol : Ge
name :
zn : 14
mass : 132414.619497
mt_radius : 203.145959
num_mt_points : 873
grid_origin : 0.000000
grid_name : external
number of core electrons : 0.000000
number of valence electrons : 14.000000
total number of radial functions : 6
lmax of radial functions : 2
max. number of radial functions : 2
total number of basis functions : 18
number of aw basis functions : 0
number of lo basis functions : 18
number of ps wavefunctions : 3
label : Si
--------------------------------------------------------------------------------
symbol : Si
name :
zn : 4
mass : 51196.734525
mt_radius : 205.944975
num_mt_points : 899
grid_origin : 0.000000
grid_name : external
number of core electrons : 0.000000
number of valence electrons : 4.000000
total number of radial functions : 6
lmax of radial functions : 2
max. number of radial functions : 2
total number of basis functions : 18
number of aw basis functions : 0
number of lo basis functions : 18
number of ps wavefunctions : 2
total nuclear charge : 42
number of core electrons : 0.000000
number of valence electrons : 42.000000
total number of electrons : 42.000000
extra charge : 0.000000
total number of aw basis functions : 0
total number of lo basis functions : 144
number of first-variational states : -1
number of bands : 31
number of spins : 1
number of magnetic dimensions : 0
lmax_apw : -1
lmax_rho : 4
lmax_pot : 4
lmax_rf : 2
smearing width : 0.001000
cyclic block size : 16
|G+k| cutoff : 5.000000
valence relativity : zora
core relativity : Dirac
standard eigen-value solver : LAPACK
generalized eigen-value solver : LAPACK
processing unit : CPU
iterative solver : davidson
number of steps : 20
subspace size : 4
spglib version: 1.12.2
HDF5 version: 1.10.4
Libxc version: 4.3.4
XC functionals
==============
1) XC_LDA_X: Slater exchange
P. A. M. Dirac, Math. Proc. Cambridge Philos. Soc. 26, 376 (1930) (10.1017/S0305004100016108)
F. Bloch, Z. Phys. 57, 545 (1929) (10.1007/BF01340281)
2) XC_LDA_C_PZ: Perdew & Zunger
J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981) (10.1103/PhysRevB.23.5048)
total number of k-points : 8
--------------------------------------------------------------------------------
ik vk weight num_gkvec
--------------------------------------------------------------------------------
0 0.0000 0.0000 0.0000 0.125000 2301
1 0.0000 0.0000 0.5000 0.125000 2272
2 0.0000 0.5000 0.0000 0.125000 2272
3 0.0000 0.5000 0.5000 0.125000 2296
4 0.5000 0.0000 0.0000 0.125000 2272
5 0.5000 0.0000 0.5000 0.125000 2296
6 0.5000 0.5000 0.0000 0.125000 2296
7 0.5000 0.5000 0.5000 0.125000 2272
+------------------------------+
| SCF iteration 0 out of 100 |
+------------------------------+
[solve] average number of iterations: 10.375000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.44774398
<rho|V^{XC}> : -30.19763920
<rho|E^{XC}> : -43.70639863
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 105.85547863
one-electron contribution : -81.10558341 (Ha), -162.21116682 (Ry)
hartree contribution : 52.92773932
xc contribution : -43.70639863
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.29734195 (Ha), -280.59468389 (Ry)
band gap (eV) : 0.78759672
Efermi : 0.22500000
iteration : 0, RMS 1.918972473491E-05, energy difference : -1.402973419468E+02
+------------------------------+
| SCF iteration 1 out of 100 |
+------------------------------+
[solve] average number of iterations: 17.375000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.30195220
<rho|V^{XC}> : -30.24983001
<rho|E^{XC}> : -43.73763375
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.74769378
one-electron contribution : -81.79981597 (Ha), -163.59963193 (Ry)
hartree contribution : 53.37384689
xc contribution : -43.73763375
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.57670205 (Ha), -281.15340411 (Ry)
band gap (eV) : 0.37792332
Efermi : 0.24495087
iteration : 1, RMS 4.072468333354E-06, energy difference : -2.793601068177E-01
+------------------------------+
| SCF iteration 2 out of 100 |
+------------------------------+
[solve] average number of iterations: 16.500000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -4.87664550
<rho|V^{XC}> : -30.23068863
<rho|E^{XC}> : -43.71946728
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.12647756
one-electron contribution : -80.77243443 (Ha), -161.54486886 (Ry)
hartree contribution : 53.06323878
xc contribution : -43.71946728
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -139.84176215 (Ha), -279.68352431 (Ry)
band gap (eV) : 0.31127035
Efermi : 0.24495087
iteration : 2, RMS 1.797531178058E-06, energy difference : 7.349399006502E-01
+------------------------------+
| SCF iteration 3 out of 100 |
+------------------------------+
[solve] average number of iterations: 16.125000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.18545129
<rho|V^{XC}> : -30.23646836
<rho|E^{XC}> : -43.72360648
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.32657901
one-electron contribution : -81.27556194 (Ha), -162.55112389 (Ry)
hartree contribution : 53.16328951
xc contribution : -43.72360648
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.24897814 (Ha), -280.49795628 (Ry)
band gap (eV) : 0.36929580
Efermi : 0.24495087
iteration : 3, RMS 9.157946992459E-07, energy difference : -4.072159873519E-01
+------------------------------+
| SCF iteration 4 out of 100 |
+------------------------------+
[solve] average number of iterations: 15.250000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.08667968
<rho|V^{XC}> : -30.23731408
<rho|E^{XC}> : -43.72430054
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.32457352
one-electron contribution : -81.17393912 (Ha), -162.34787825 (Ry)
hartree contribution : 53.16228676
xc contribution : -43.72430054
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.14905213 (Ha), -280.29810426 (Ry)
band gap (eV) : 0.34020103
Efermi : 0.24495087
iteration : 4, RMS 1.343232838292E-07, energy difference : 9.992601152695E-02
+------------------------------+
| SCF iteration 5 out of 100 |
+------------------------------+
[solve] average number of iterations: 12.375000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.08782688
<rho|V^{XC}> : -30.23738438
<rho|E^{XC}> : -43.72436403
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.32400240
one-electron contribution : -81.17444489 (Ha), -162.34888979 (Ry)
hartree contribution : 53.16200120
xc contribution : -43.72436403
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.14990695 (Ha), -280.29981389 (Ry)
band gap (eV) : 0.34543229
Efermi : 0.24495087
iteration : 5, RMS 1.216121458440E-08, energy difference : -8.548181549202E-04
+------------------------------+
| SCF iteration 6 out of 100 |
+------------------------------+
[solve] average number of iterations: 9.000000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.08811925
<rho|V^{XC}> : -30.23738438
<rho|E^{XC}> : -43.72436403
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.32400240
one-electron contribution : -81.17473727 (Ha), -162.34947453 (Ry)
hartree contribution : 53.16200120
xc contribution : -43.72436403
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.15019932 (Ha), -280.30039864 (Ry)
band gap (eV) : 0.34573111
Efermi : 0.24495087
iteration : 6, RMS 4.244934818407E-09, energy difference : -2.923729603594E-04
+------------------------------+
| SCF iteration 7 out of 100 |
+------------------------------+
[solve] average number of iterations: 0.000000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.08811925
<rho|V^{XC}> : -30.23738438
<rho|E^{XC}> : -43.72436403
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.32400240
one-electron contribution : -81.17473727 (Ha), -162.34947453 (Ry)
hartree contribution : 53.16200120
xc contribution : -43.72436403
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.15019932 (Ha), -280.30039864 (Ry)
band gap (eV) : 0.34573111
Efermi : 0.24495087
iteration : 7, RMS 4.244934818388E-09, energy difference : 0.000000000000E+00
converged after 8 SCF iterations!
*** WARNING in input/input_keyword_types.F:286 :: keyword MEMORY_USAGE ***
*** assumed undefined type by default ***
*** WARNING in input/input_keyword_types.F:286 :: keyword XC_FUNCTIONALS ***
*** assumed undefined type by default ***
SIRIUS 6.4.1, git hash: 04226063af2b64ff6b303967c89adc2af5768592
Possible matches for unknown subsection
LOCALIZE
subsection LOCALIZE in section %__ROOT__%FORCE_EVAL%DFT%XAS score: 74
keyword LOCALIZE in section %__ROOT__%FORCE_EVAL%DFT%XAS_TDP%DONOR_STATES score: 74
subsection LOCALIZE in section %__ROOT__%FORCE_EVAL%DFT score: 74
subsection LOCALIZE in section %__ROOT__%FORCE_EVAL%DFT%PRINT%ACTIVE_SPACE score: 74
subsection LOCALIZE in section %__ROOT__%FORCE_EVAL%PROPERTIES%LINRES score: 74
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ unknown subsection LOCALIZE of section PRINT *
* | *
* O/| *
* /| | *
* / \ input/input_parsing.F:186 *
*******************************************************************************
===== Routine Calling Stack =====
5 section_vals_parse
4 section_vals_parse
3 section_vals_parse
2 section_vals_parse
1 read_input
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
*** WARNING in input/input_keyword_types.F:286 :: keyword MEMORY_USAGE ***
*** assumed undefined type by default ***
*** WARNING in input/input_keyword_types.F:286 :: keyword XC_FUNCTIONALS ***
*** assumed undefined type by default ***
SIRIUS 6.4.1, git hash: 04226063af2b64ff6b303967c89adc2af5768592
Possible matches for unknown subsection
WANNIER_CENTERS
subsection WANNIER_CENTERS in section %__ROOT__%FORCE_EVAL%DFT%XAS%LOCALIZE%PRINT score: 242
subsection WANNIER_CENTERS in section %__ROOT__%FORCE_EVAL%DFT%XAS%PRINT score: 242
subsection WANNIER_CENTERS in section %__ROOT__%FORCE_EVAL%DFT%LOCALIZE%PRINT score: 242
subsection WANNIER_CENTERS in section %__ROOT__%FORCE_EVAL%DFT%PRINT%ACTIVE_SPACE%LOCALIZE%PRINT score: 242
subsection WANNIER_CENTERS in section %__ROOT__%FORCE_EVAL%PROPERTIES%LINRES%LOCALIZE%PRINT score: 242
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ unknown subsection WANNIER_CENTERS of section LOCALIZE *
* | *
* O/| *
* /| | *
* / \ input/input_parsing.F:186 *
*******************************************************************************
===== Routine Calling Stack =====
5 section_vals_parse
4 section_vals_parse
3 section_vals_parse
2 section_vals_parse
1 read_input
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
*** WARNING in input/input_keyword_types.F:286 :: keyword MEMORY_USAGE ***
*** assumed undefined type by default ***
*** WARNING in input/input_keyword_types.F:286 :: keyword XC_FUNCTIONALS ***
*** assumed undefined type by default ***
SIRIUS 6.4.1, git hash: 04226063af2b64ff6b303967c89adc2af5768592
HINT in environment.F:814 The compiler target flags (generic) used to build
this binary cannot exploit all extensions of this CPU model (x86_avx2).
Consider compiler target flags as part of FCFLAGS and CFLAGS (ARCH file).
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
SIRIUS version : 6.4.1
git hash : 04226063af2b64ff6b303967c89adc2af5768592
git branch : release tag v6.4.1
build time : Mon, 1 Feb 2021 20:33:44
start time : Thu, 4 Feb 2021 11:15:34
number of MPI ranks : 16
MPI grid : 16 1 1
maximum number of OMP threads : 1
number of MPI ranks per node : 16
page size (Kb) : 4
number of pages : 12316596
available memory (GB) : 46
FFT context for density and potential
=====================================
comm size : 16
plane wave cutoff : 20.000000
grid size : 72 72 72 total : 373248
grid limits : -35 36 -35 36 -35 36
number of G-vectors within the cutoff : 73063
local number of G-vectors : 4569
number of G-shells : 892
FFT context for coarse grid
=====================================
comm size : 1
plane wave cutoff : 10.000000
grid size : 36 36 36 total : 46656
grid limits : -17 18 -17 18 -17 18
number of G-vectors within the cutoff : 9139
local number of G-vectors : 573
number of G-shells : 224
Unit cell
--------------------------------------------------------------------------------
lattice vectors
a1 : 10.2625356600 0.0000000000 0.0000000000
a2 : 0.0000000000 10.2625356600 0.0000000000
a3 : 0.0000000000 0.0000000000 10.2625356600
reciprocal lattice vectors
b1 : 0.6122449183 0.0000000000 0.0000000000
b2 : 0.0000000000 0.6122449183 0.0000000000
b3 : 0.0000000000 0.0000000000 0.6122449183
unit cell volume : 1080.84654245 [a.u.^3]
1/sqrt(omega) : 0.03041711
MT volume : 0.000000 ( 0.00%)
IT volume : 1080.846542 (100.00%)
number of atom types : 2
type id : 0 symbol : Ge mt_radius : 203.145959, num_atoms: 1
type id : 1 symbol : Si mt_radius : 205.944975, num_atoms: 7
total number of atoms : 8
number of symmetry classes : 8
number of PAW atoms : 0
minimum bond length: 4.443808294402
number of pseudo wave-functions: 37
space group number : 0
international symbol : n/a
Hall symbol : n/a
number of operations : 1
transformation matrix :
1.000000 0.000000 0.000000
0.000000 1.000000 0.000000
0.000000 0.000000 1.000000
origin shift :
0.000000 0.000000 0.000000
label : Ge
--------------------------------------------------------------------------------
symbol : Ge
name :
zn : 14
mass : 132414.619497
mt_radius : 203.145959
num_mt_points : 873
grid_origin : 0.000000
grid_name : external
number of core electrons : 0.000000
number of valence electrons : 14.000000
total number of radial functions : 6
lmax of radial functions : 2
max. number of radial functions : 2
total number of basis functions : 18
number of aw basis functions : 0
number of lo basis functions : 18
number of ps wavefunctions : 3
label : Si
--------------------------------------------------------------------------------
symbol : Si
name :
zn : 4
mass : 51196.734525
mt_radius : 205.944975
num_mt_points : 899
grid_origin : 0.000000
grid_name : external
number of core electrons : 0.000000
number of valence electrons : 4.000000
total number of radial functions : 6
lmax of radial functions : 2
max. number of radial functions : 2
total number of basis functions : 18
number of aw basis functions : 0
number of lo basis functions : 18
number of ps wavefunctions : 2
total nuclear charge : 42
number of core electrons : 0.000000
number of valence electrons : 42.000000
total number of electrons : 42.000000
extra charge : 0.000000
total number of aw basis functions : 0
total number of lo basis functions : 144
number of first-variational states : -1
number of bands : 31
number of spins : 1
number of magnetic dimensions : 0
lmax_apw : -1
lmax_rho : 4
lmax_pot : 4
lmax_rf : 2
smearing width : 0.001000
cyclic block size : 16
|G+k| cutoff : 5.000000
valence relativity : zora
core relativity : Dirac
standard eigen-value solver : LAPACK
generalized eigen-value solver : LAPACK
processing unit : CPU
iterative solver : davidson
number of steps : 20
subspace size : 4
spglib version: 1.12.2
HDF5 version: 1.10.4
Libxc version: 4.3.4
XC functionals
==============
1) XC_LDA_X: Slater exchange
P. A. M. Dirac, Math. Proc. Cambridge Philos. Soc. 26, 376 (1930) (10.1017/S0305004100016108)
F. Bloch, Z. Phys. 57, 545 (1929) (10.1007/BF01340281)
2) XC_LDA_C_PZ: Perdew & Zunger
J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981) (10.1103/PhysRevB.23.5048)
total number of k-points : 8
--------------------------------------------------------------------------------
ik vk weight num_gkvec
--------------------------------------------------------------------------------
0 0.0000 0.0000 0.0000 0.125000 2301
1 0.0000 0.0000 0.5000 0.125000 2272
2 0.0000 0.5000 0.0000 0.125000 2272
3 0.0000 0.5000 0.5000 0.125000 2296
4 0.5000 0.0000 0.0000 0.125000 2272
5 0.5000 0.0000 0.5000 0.125000 2296
6 0.5000 0.5000 0.0000 0.125000 2296
7 0.5000 0.5000 0.5000 0.125000 2272
+------------------------------+
| SCF iteration 0 out of 100 |
+------------------------------+
[solve] average number of iterations: 10.375000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.44774398
<rho|V^{XC}> : -30.19763920
<rho|E^{XC}> : -43.70639863
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 105.85547863
one-electron contribution : -81.10558341 (Ha), -162.21116682 (Ry)
hartree contribution : 52.92773932
xc contribution : -43.70639863
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.29734195 (Ha), -280.59468389 (Ry)
band gap (eV) : 0.78759672
Efermi : 0.22500000
iteration : 0, RMS 1.918972473491E-05, energy difference : -1.402973419468E+02
+------------------------------+
| SCF iteration 1 out of 100 |
+------------------------------+
[solve] average number of iterations: 17.375000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.30195220
<rho|V^{XC}> : -30.24983001
<rho|E^{XC}> : -43.73763375
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.74769378
one-electron contribution : -81.79981597 (Ha), -163.59963193 (Ry)
hartree contribution : 53.37384689
xc contribution : -43.73763375
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.57670205 (Ha), -281.15340411 (Ry)
band gap (eV) : 0.37792332
Efermi : 0.24495087
iteration : 1, RMS 4.072468333354E-06, energy difference : -2.793601068177E-01
+------------------------------+
| SCF iteration 2 out of 100 |
+------------------------------+
[solve] average number of iterations: 16.500000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -4.87664550
<rho|V^{XC}> : -30.23068863
<rho|E^{XC}> : -43.71946728
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.12647756
one-electron contribution : -80.77243443 (Ha), -161.54486886 (Ry)
hartree contribution : 53.06323878
xc contribution : -43.71946728
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -139.84176215 (Ha), -279.68352431 (Ry)
band gap (eV) : 0.31127035
Efermi : 0.24495087
iteration : 2, RMS 1.797531178058E-06, energy difference : 7.349399006502E-01
+------------------------------+
| SCF iteration 3 out of 100 |
+------------------------------+
[solve] average number of iterations: 16.125000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.18545129
<rho|V^{XC}> : -30.23646836
<rho|E^{XC}> : -43.72360648
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.32657901
one-electron contribution : -81.27556194 (Ha), -162.55112389 (Ry)
hartree contribution : 53.16328951
xc contribution : -43.72360648
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.24897814 (Ha), -280.49795628 (Ry)
band gap (eV) : 0.36929580
Efermi : 0.24495087
iteration : 3, RMS 9.157946992459E-07, energy difference : -4.072159873519E-01
+------------------------------+
| SCF iteration 4 out of 100 |
+------------------------------+
[solve] average number of iterations: 15.250000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.08667968
<rho|V^{XC}> : -30.23731408
<rho|E^{XC}> : -43.72430054
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.32457352
one-electron contribution : -81.17393912 (Ha), -162.34787825 (Ry)
hartree contribution : 53.16228676
xc contribution : -43.72430054
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.14905213 (Ha), -280.29810426 (Ry)
band gap (eV) : 0.34020103
Efermi : 0.24495087
iteration : 4, RMS 1.343232838292E-07, energy difference : 9.992601152695E-02
+------------------------------+
| SCF iteration 5 out of 100 |
+------------------------------+
[solve] average number of iterations: 12.375000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.08782688
<rho|V^{XC}> : -30.23738438
<rho|E^{XC}> : -43.72436403
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.32400240
one-electron contribution : -81.17444489 (Ha), -162.34888979 (Ry)
hartree contribution : 53.16200120
xc contribution : -43.72436403
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.14990695 (Ha), -280.29981389 (Ry)
band gap (eV) : 0.34543229
Efermi : 0.24495087
iteration : 5, RMS 1.216121458440E-08, energy difference : -8.548181549202E-04
+------------------------------+
| SCF iteration 6 out of 100 |
+------------------------------+
[solve] average number of iterations: 9.000000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.08811925
<rho|V^{XC}> : -30.23738438
<rho|E^{XC}> : -43.72436403
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.32400240
one-electron contribution : -81.17473727 (Ha), -162.34947453 (Ry)
hartree contribution : 53.16200120
xc contribution : -43.72436403
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.15019932 (Ha), -280.30039864 (Ry)
band gap (eV) : 0.34573111
Efermi : 0.24495087
iteration : 6, RMS 4.244934818407E-09, energy difference : -2.923729603594E-04
+------------------------------+
| SCF iteration 7 out of 100 |
+------------------------------+
[solve] average number of iterations: 0.000000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.08811925
<rho|V^{XC}> : -30.23738438
<rho|E^{XC}> : -43.72436403
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.32400240
one-electron contribution : -81.17473727 (Ha), -162.34947453 (Ry)
hartree contribution : 53.16200120
xc contribution : -43.72436403
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.15019932 (Ha), -280.30039864 (Ry)
band gap (eV) : 0.34573111
Efermi : 0.24495087
iteration : 7, RMS 4.244934818388E-09, energy difference : 0.000000000000E+00
converged after 8 SCF iterations!
*** WARNING in input/input_keyword_types.F:286 :: keyword MEMORY_USAGE ***
*** assumed undefined type by default ***
*** WARNING in input/input_keyword_types.F:286 :: keyword XC_FUNCTIONALS ***
*** assumed undefined type by default ***
SIRIUS 6.4.1, git hash: 04226063af2b64ff6b303967c89adc2af5768592
HINT in environment.F:814 The compiler target flags (generic) used to build
this binary cannot exploit all extensions of this CPU model (x86_avx2).
Consider compiler target flags as part of FCFLAGS and CFLAGS (ARCH file).
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
parameters use_symmetry
SIRIUS version : 6.4.1
git hash : 04226063af2b64ff6b303967c89adc2af5768592
git branch : release tag v6.4.1
build time : Mon, 1 Feb 2021 20:33:44
start time : Thu, 4 Feb 2021 22:57:56
number of MPI ranks : 8
MPI grid : 8 1 1
maximum number of OMP threads : 1
number of MPI ranks per node : 8
page size (Kb) : 4
number of pages : 12316596
available memory (GB) : 46
FFT context for density and potential
=====================================
comm size : 8
plane wave cutoff : 20.000000
grid size : 72 72 72 total : 373248
grid limits : -35 36 -35 36 -35 36
number of G-vectors within the cutoff : 73063
local number of G-vectors : 9134
number of G-shells : 892
FFT context for coarse grid
=====================================
comm size : 1
plane wave cutoff : 10.000000
grid size : 36 36 36 total : 46656
grid limits : -17 18 -17 18 -17 18
number of G-vectors within the cutoff : 9139
local number of G-vectors : 1143
number of G-shells : 224
Unit cell
--------------------------------------------------------------------------------
lattice vectors
a1 : 10.2625356600 0.0000000000 0.0000000000
a2 : 0.0000000000 10.2625356600 0.0000000000
a3 : 0.0000000000 0.0000000000 10.2625356600
reciprocal lattice vectors
b1 : 0.6122449183 0.0000000000 0.0000000000
b2 : 0.0000000000 0.6122449183 0.0000000000
b3 : 0.0000000000 0.0000000000 0.6122449183
unit cell volume : 1080.84654245 [a.u.^3]
1/sqrt(omega) : 0.03041711
MT volume : 0.000000 ( 0.00%)
IT volume : 1080.846542 (100.00%)
number of atom types : 2
type id : 0 symbol : Ge mt_radius : 203.145959, num_atoms: 1
type id : 1 symbol : Si mt_radius : 205.944975, num_atoms: 7
total number of atoms : 8
number of symmetry classes : 8
number of PAW atoms : 0
minimum bond length: 4.443808294402
number of pseudo wave-functions: 37
space group number : 0
international symbol : n/a
Hall symbol : n/a
number of operations : 1
transformation matrix :
1.000000 0.000000 0.000000
0.000000 1.000000 0.000000
0.000000 0.000000 1.000000
origin shift :
0.000000 0.000000 0.000000
label : Ge
--------------------------------------------------------------------------------
symbol : Ge
name :
zn : 14
mass : 132414.619497
mt_radius : 203.145959
num_mt_points : 873
grid_origin : 0.000000
grid_name : external
number of core electrons : 0.000000
number of valence electrons : 14.000000
total number of radial functions : 6
lmax of radial functions : 2
max. number of radial functions : 2
total number of basis functions : 18
number of aw basis functions : 0
number of lo basis functions : 18
number of ps wavefunctions : 3
label : Si
--------------------------------------------------------------------------------
symbol : Si
name :
zn : 4
mass : 51196.734525
mt_radius : 205.944975
num_mt_points : 899
grid_origin : 0.000000
grid_name : external
number of core electrons : 0.000000
number of valence electrons : 4.000000
total number of radial functions : 6
lmax of radial functions : 2
max. number of radial functions : 2
total number of basis functions : 18
number of aw basis functions : 0
number of lo basis functions : 18
number of ps wavefunctions : 2
total nuclear charge : 42
number of core electrons : 0.000000
number of valence electrons : 42.000000
total number of electrons : 42.000000
extra charge : 0.000000
total number of aw basis functions : 0
total number of lo basis functions : 144
number of first-variational states : -1
number of bands : 31
number of spins : 1
number of magnetic dimensions : 0
lmax_apw : -1
lmax_rho : 4
lmax_pot : 4
lmax_rf : 2
smearing width : 0.001000
cyclic block size : 16
|G+k| cutoff : 5.000000
valence relativity : zora
core relativity : Dirac
standard eigen-value solver : LAPACK
generalized eigen-value solver : LAPACK
processing unit : CPU
iterative solver : davidson
number of steps : 20
subspace size : 4
spglib version: 1.12.2
HDF5 version: 1.10.4
Libxc version: 4.3.4
XC functionals
==============
1) XC_LDA_X: Slater exchange
P. A. M. Dirac, Math. Proc. Cambridge Philos. Soc. 26, 376 (1930) (10.1017/S0305004100016108)
F. Bloch, Z. Phys. 57, 545 (1929) (10.1007/BF01340281)
2) XC_LDA_C_PZ: Perdew & Zunger
J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981) (10.1103/PhysRevB.23.5048)
total number of k-points : 8
--------------------------------------------------------------------------------
ik vk weight num_gkvec
--------------------------------------------------------------------------------
0 0.0000 0.0000 0.0000 0.125000 2301
1 0.0000 0.0000 0.5000 0.125000 2272
2 0.0000 0.5000 0.0000 0.125000 2272
3 0.0000 0.5000 0.5000 0.125000 2296
4 0.5000 0.0000 0.0000 0.125000 2272
5 0.5000 0.0000 0.5000 0.125000 2296
6 0.5000 0.5000 0.0000 0.125000 2296
7 0.5000 0.5000 0.5000 0.125000 2272
+------------------------------+
| SCF iteration 0 out of 100 |
+------------------------------+
[solve] average number of iterations: 10.375000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.44774398
<rho|V^{XC}> : -30.19763920
<rho|E^{XC}> : -43.70639863
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 105.85547863
one-electron contribution : -81.10558341 (Ha), -162.21116682 (Ry)
hartree contribution : 52.92773932
xc contribution : -43.70639863
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.29734195 (Ha), -280.59468389 (Ry)
band gap (eV) : 0.78759672
Efermi : 0.22500000
iteration : 0, RMS 1.918972473491E-05, energy difference : -1.402973419468E+02
+------------------------------+
| SCF iteration 1 out of 100 |
+------------------------------+
[solve] average number of iterations: 17.375000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.30195220
<rho|V^{XC}> : -30.24983001
<rho|E^{XC}> : -43.73763375
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.74769378
one-electron contribution : -81.79981597 (Ha), -163.59963193 (Ry)
hartree contribution : 53.37384689
xc contribution : -43.73763375
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.57670205 (Ha), -281.15340411 (Ry)
band gap (eV) : 0.37792332
Efermi : 0.24495087
iteration : 1, RMS 4.072468333353E-06, energy difference : -2.793601068169E-01
+------------------------------+
| SCF iteration 2 out of 100 |
+------------------------------+
[solve] average number of iterations: 16.500000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -4.87664550
<rho|V^{XC}> : -30.23068863
<rho|E^{XC}> : -43.71946728
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.12647756
one-electron contribution : -80.77243443 (Ha), -161.54486886 (Ry)
hartree contribution : 53.06323878
xc contribution : -43.71946728
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -139.84176215 (Ha), -279.68352431 (Ry)
band gap (eV) : 0.31127035
Efermi : 0.24495087
iteration : 2, RMS 1.797531178057E-06, energy difference : 7.349399006497E-01
+------------------------------+
| SCF iteration 3 out of 100 |
+------------------------------+
[solve] average number of iterations: 16.125000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.18545129
<rho|V^{XC}> : -30.23646836
<rho|E^{XC}> : -43.72360648
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.32657901
one-electron contribution : -81.27556194 (Ha), -162.55112389 (Ry)
hartree contribution : 53.16328951
xc contribution : -43.72360648
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.24897814 (Ha), -280.49795628 (Ry)
band gap (eV) : 0.36929580
Efermi : 0.24495087
iteration : 3, RMS 9.157946992459E-07, energy difference : -4.072159873518E-01
+------------------------------+
| SCF iteration 4 out of 100 |
+------------------------------+
[solve] average number of iterations: 15.250000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.08667968
<rho|V^{XC}> : -30.23731408
<rho|E^{XC}> : -43.72430054
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.32457352
one-electron contribution : -81.17393912 (Ha), -162.34787825 (Ry)
hartree contribution : 53.16228676
xc contribution : -43.72430054
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.14905213 (Ha), -280.29810426 (Ry)
band gap (eV) : 0.34020103
Efermi : 0.24495087
iteration : 4, RMS 1.343232838292E-07, energy difference : 9.992601152749E-02
+------------------------------+
| SCF iteration 5 out of 100 |
+------------------------------+
[solve] average number of iterations: 12.375000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.08782688
<rho|V^{XC}> : -30.23738438
<rho|E^{XC}> : -43.72436403
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.32400240
one-electron contribution : -81.17444489 (Ha), -162.34888979 (Ry)
hartree contribution : 53.16200120
xc contribution : -43.72436403
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.14990695 (Ha), -280.29981389 (Ry)
band gap (eV) : 0.34543229
Efermi : 0.24495087
iteration : 5, RMS 1.216121458436E-08, energy difference : -8.548181558581E-04
+------------------------------+
| SCF iteration 6 out of 100 |
+------------------------------+
[solve] average number of iterations: 9.000000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.08811925
<rho|V^{XC}> : -30.23738438
<rho|E^{XC}> : -43.72436403
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.32400240
one-electron contribution : -81.17473727 (Ha), -162.34947453 (Ry)
hartree contribution : 53.16200120
xc contribution : -43.72436403
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.15019932 (Ha), -280.30039864 (Ry)
band gap (eV) : 0.34573111
Efermi : 0.24495087
iteration : 6, RMS 4.244934818468E-09, energy difference : -2.923729603594E-04
+------------------------------+
| SCF iteration 7 out of 100 |
+------------------------------+
[solve] average number of iterations: 0.000000
Charges and magnetic moments
--------------------------------------------------------------------------------
total charge : 42.000000
Energy
--------------------------------------------------------------------------------
valence_eval_sum : -5.08811925
<rho|V^{XC}> : -30.23738438
<rho|E^{XC}> : -43.72436403
<mag|B^{XC}> : 0.00000000
<rho|V^{H}> : 106.32400240
one-electron contribution : -81.17473727 (Ha), -162.34947453 (Ry)
hartree contribution : 53.16200120
xc contribution : -43.72436403
ewald contribution : -68.41309922
PAW contribution : 0.00000000
Total energy : -140.15019932 (Ha), -280.30039864 (Ry)
band gap (eV) : 0.34573111
Efermi : 0.24495087
iteration : 7, RMS 4.244934818458E-09, energy difference : 0.000000000000E+00
converged after 8 SCF iterations!
-------------- next part --------------
&FORCE_EVAL
METHOD SIRIUS
&PW_DFT
&CONTROL
#PROCESSING_UNIT gpu
STD_EVP_SOLVER_TYPE lapack
GEN_EVP_SOLVER_TYPE lapack
VERBOSITY 1
&END CONTROL
&PARAMETERS
ELECTRONIC_STRUCTURE_METHOD pseudopotential
SMEARING_WIDTH 0.001
USE_SYMMETRY false
NUM_MAG_DIMS 0
GK_CUTOFF 5.0
PW_CUTOFF 20.00
ENERGY_TOL 1e-10
POTENTIAL_TOL 1e-8
NUM_DFT_ITER 100
NGRIDK 2 2 2
&END PARAMETERS
&ITERATIVE_SOLVER
ENERGY_TOLERANCE 1e-5
NUM_STEPS 20
SUBSPACE_SIZE 4
TYPE davidson
CONVERGE_BY_ENERGY 1
&END ITERATIVE_SOLVER
&MIXER
BETA 0.7
TYPE broyden1
MAX_HISTORY 8
&END MIXER
&END PW_DFT
&DFT
&PRINT
&E_DENSITY_CUBE
STRIDE 1 1 1
&END E_DENSITY_CUBE
&END PRINT
&XC
&XC_FUNCTIONAL
&LIBXC
FUNCTIONAL XC_LDA_X
&END LIBXC
&LIBXC
FUNCTIONAL XC_LDA_C_PZ
&END LIBXC
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
A [bohr] 10.26253566 0.00000000 0.00000000
B [bohr] 0.00000000 10.26253566 0.00000000
C [bohr] 0.00000000 0.00000000 10.26253566
&END CELL
&COORD
SCALED
Ge 0.00000000 0.00000000 0.00000000
Si 0.00000000 0.50000000 0.50000000
Si 0.50000000 0.00000000 0.50000000
Si 0.50000000 0.50000000 0.00000000
Si 0.75000000 0.75000000 0.25000000
Si 0.75000000 0.25000000 0.75000000
Si 0.25000000 0.75000000 0.75000000
Si 0.25000000 0.25000000 0.25000000
&END COORD
&KIND Si
POTENTIAL UPF si_lda_v1.uspp.F.UPF.json
&END KIND
&KIND Ge
POTENTIAL UPF ge_lda_v1.4.uspp.F.UPF.json
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT Si7Ge
PRINT_LEVEL MEDIUM
&END GLOBAL
-------------- next part --------------
DBCSR| CPU Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2021-02-04 22:57:56.010
***** ** *** *** ** PROGRAM STARTED ON bhadra.intranet.jncasr.ac.in
** **** ****** PROGRAM STARTED BY nimish
***** ** ** ** ** PROGRAM PROCESS ID 2628
**** ** ******* ** PROGRAM STARTED IN /home/nimish/si7ge
CP2K| version string: CP2K version 7.1
CP2K| source code revision number: git:e635599
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack xsmm spgli
CP2K| b sirius
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon Feb 1 20:46:10 IST 2021
CP2K| Program compiled on bhadra.intranet.jncasr.ac.in
CP2K| Program compiled for local
CP2K| Data directory path /home/nimish/Applications/cp2k-7.1/data
CP2K| Input file name Si7Ge_with_cube.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_SET
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name Si7Ge
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. ELPA
GLOBAL| Run type ENERGY_FORCE
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 8
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name AMD Opteron(tm) Processor 6348
GLOBAL| CPUID 1002
GLOBAL| Compiled for CPUID 0
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 49266384 49266384 49266384 49266384
MEMORY| MemFree 5872956 5872956 5872956 5872956
MEMORY| Buffers 2720 2720 2720 2720
MEMORY| Cached 38972320 38972320 38972320 38972320
MEMORY| Slab 2718564 2718564 2718564 2718564
MEMORY| SReclaimable 1977060 1977060 1977060 1977060
MEMORY| MemLikelyFree 46825056 46825056 46825056 46825056
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 160.165
CELL_TOP| Vector a [angstrom 5.431 0.000 0.000 |a| = 5.431
CELL_TOP| Vector b [angstrom 0.000 5.431 0.000 |b| = 5.431
CELL_TOP| Vector c [angstrom 0.000 0.000 5.431 |c| = 5.431
CELL_TOP| Angle (b,c), alpha [degree]: 90.000
CELL_TOP| Angle (a,c), beta [degree]: 90.000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000
CELL_TOP| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 160.165
CELL| Vector a [angstrom]: 5.431 0.000 0.000 |a| = 5.431
CELL| Vector b [angstrom]: 0.000 5.431 0.000 |b| = 5.431
CELL| Vector c [angstrom]: 0.000 0.000 5.431 |c| = 5.431
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 160.165
CELL_REF| Vector a [angstrom 5.431 0.000 0.000 |a| = 5.431
CELL_REF| Vector b [angstrom 0.000 5.431 0.000 |b| = 5.431
CELL_REF| Vector c [angstrom 0.000 0.000 5.431 |c| = 5.431
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 90.000
CELL_REF| Angle (a,b), gamma [degree]: 90.000
CELL_REF| Numerically orthorhombic: YES
*******************************************************************************
*******************************************************************************
** **
** #### ## ## #### ##### ##### #### ## #### ## ## ## #### **
** ## #### ## ## ## ### ##### ## ## ## # ## ## ## ## **
** #### ## # ## ## ## ##### ### ##### ## #### ## ## ## ##### **
** ## ####### ## ## ## ### ## ## ## # ## ##### ## **
** ## ## # ## #### ## ### #### ## ## # ## ##### #### **
** **
** SIRIUS: Domain specific library for electronic structure calculations **
** **
*******************************************************************************
ATOMIC KIND INFORMATION
1. Atomic kind: Ge Number of atoms: 1
2. Atomic kind: Si Number of atoms: 7
MODULE PWDFT/SIRIUS: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 Ge 32 0.000000 0.000000 0.000000 0.00 72.6400
2 2 Si 14 0.000000 2.715350 2.715350 0.00 28.0855
3 2 Si 14 2.715350 0.000000 2.715350 0.00 28.0855
4 2 Si 14 2.715350 2.715350 0.000000 0.00 28.0855
5 2 Si 14 4.073025 4.073025 1.357675 0.00 28.0855
6 2 Si 14 4.073025 1.357675 4.073025 0.00 28.0855
7 2 Si 14 1.357675 4.073025 4.073025 0.00 28.0855
8 2 Si 14 1.357675 1.357675 1.357675 0.00 28.0855
================================== SIRIUS INIT =================================
========================= SIRIUS INIT FINISHED =================================
============================= SIRIUS UPDATE CONTEXT============================
==================== SIRIUS UPDATE CONTEXT FINISHED============================
ENERGY| Total FORCE_EVAL ( SIRIUS ) energy (a.u.): -140.150199319957380
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 0.000000E+00 0.0% 0.0% 0.0%
flops max/rank 0.000000E+00 0.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 0 0.0% 0.0% 0.0%
number of processed stacks 0 0.0% 0.0% 0.0%
average stack size 0.0 0.0 0.0
marketing flops 0.000000E+00
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 1 12.
MP_Allreduce 19 21.
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 199
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Allreduce 24 8.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 7.1, the CP2K developers group (2019).
CP2K is freely available from https://www.cp2k.org/ .
Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost.
Electronic Structure Calculations on Graphics Processing Units, John
Wiley & Sons, Ltd, 173-190 (2016).
GPU-Accelerated Sparse Matrix-Matrix Multiplication for
Linear Scaling Density Functional Theory.
https://dx.doi.org/10.1002/9781118670712.ch8
Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
Sparse matrix multiplication: The distributed block-compressed sparse
row library.
https://dx.doi.org/10.1016/j.parco.2014.03.012
Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
WIREs Comput Mol Sci., 4 (1), 15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
https://dx.doi.org/10.1002/wcms.1159
Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T;
Heinecke, A; Bungartz, H; Lederer, H.
Journal of Physics: Condensed Matter, 26 (21), (2014).
The ELPA library: scalable parallel eigenvalue solutions for
electronic structure
theory and computational science.
https://dx.doi.org/10.1088/0953-8984/26/21/213201
Frigo, M; Johnson, SG.
PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
The design and implementation of FFTW3.
https://dx.doi.org/10.1109/JPROC.2004.840301
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.007 0.009 16.871 16.872
pwdft_calc_energy_force 1 2.0 9.538 9.538 9.538 9.538
pwdft_init 1 2.0 7.321 7.322 7.323 7.323
-------------------------------------------------------------------------------
The number of warnings for this run is : 2
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2021-02-04 22:58:13.151
***** ** *** *** ** PROGRAM RAN ON bhadra.intranet.jncasr.ac.in
** **** ****** PROGRAM RAN BY nimish
***** ** ** ** ** PROGRAM PROCESS ID 2628
**** ** ******* ** PROGRAM STOPPED IN /home/nimish/si7ge
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