The running_scf.log file#
Reading information#
Reading version information#
ABACUS v3.7.0
Atomic-orbital Based Ab-initio Computation at UStc
// ABACUS version and description.
Website: http://abacus.ustc.edu.cn/
// Official website for more information about ABACUS.
Documentation: https://abacus.deepmodeling.com/
// Documentation provides detailed user guides and references.
Repository: https://github.com/abacusmodeling/abacus-develop
// GitHub repository where the source code is hosted.
https://github.com/deepmodeling/abacus-develop
// Another link to the same repository, ensuring access.
Commit: a339356 (Thu Jun 27 16:40:42 2024 +0800)
// The specific commit of the ABACUS source code used for this run.
Start Time is Thu Jul 18 11:34:56 2024
// The start time of the ABACUS calculation.
Reading general information#
READING GENERAL INFORMATION
// The following section is reading general settings and preparing the computation.
global_out_dir = OUT.CeAl/
// The directory where output files will be stored.
global_in_card = INPUT
// The main input file for the ABACUS calculation.
pseudo_dir =
orbital_dir =
// Directories for pseudopotential and orbital files, if used.
DRANK = 1
DSIZE = 8
DCOLOR = 1
GRANK = 1
GSIZE = 1
// Parameters related to the domain decomposition and parallel execution.
The esolver type has been set to : ksdft_lcao
// The type of electronic structure solver being used in this calculation.
RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum
// The device and CPU model used for the calculation.
Reading unitcell#
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>=
| |
| Reading atom information in unitcell: |
| From the input file and the structure file we know the number of |
| different elements in this unitcell, then we list the detail |
| information for each element, especially the zeta and polar atomic |
| orbital number for each element. The total atom number is counted. |
| We calculate the nearest atom distance for each atom and show the |
| Cartesian and Direct coordinates for each atom. We list the file |
| address for atomic orbitals. The volume and the lattice vectors |
| in real and reciprocal space is also shown. |
| |
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
READING UNITCELL INFORMATION
// The following section reads the unit cell information necessary for the calculation.
ntype = 2
// There are two different types of atoms in the unit cell.
lattice constant (Bohr) = 1.88973
// The lattice constant of the unit cell in Bohr units.
lattice constant (Angstrom) = 1
// The lattice constant of the unit cell in Angstrom units.
READING ATOM TYPE 1
// The section starts reading details about the first type of atom in the unit cell.
atom label = Ce
// The label for the first type of atom, which is Cerium (Ce).
L=0, number of zeta = 6
// For angular momentum quantum number L=0, there are 6 zeta functions defined for the atomic orbitals.
L=1, number of zeta = 3
// For L=1, there are 3 zeta functions.
L=2, number of zeta = 3
// For L=2, there are also 3 zeta functions.
L=3, number of zeta = 3
// Similarly, for L=3, there are 3 zeta functions.
L=4, number of zeta = 2
// And for L=4, there are 2 zeta functions.
number of atom for this type = 8
// There are 8 atoms of this type in the unit cell.
READING ATOM TYPE 2
// The section now reads details about the second type of atom in the unit cell.
atom label = Al
// The label for the second type of atom, which is Aluminum (Al).
L=0, number of zeta = 4
// For L=0, there are 4 zeta functions for Al.
L=1, number of zeta = 4
// For L=1, there are 4 zeta functions.
L=2, number of zeta = 1
// And for L=2, there is 1 zeta function.
number of atom for this type = 16
// There are 16 atoms of this type in the unit cell.
TOTAL ATOM NUMBER = 24
// The total number of atoms in the unit cell is 24.
DIRECT COORDINATES
atom x y z mag vx vy vz
// The following table lists the direct coordinates (in units of the lattice constant), magnetic quantum number, and velocities (vx, vy, vz) for each atom.
[...]
// The actual coordinates and velocities for each atom are listed here.
Volume (Bohr^3) = 3395.25
// The volume of the unit cell in Bohr^3.
Volume (A^3) = 503.123
// The volume of the unit cell in cubic Angstroms.
Lattice vectors: (Cartesian coordinate: in unit of a_0)
// The lattice vectors of the unit cell in Cartesian coordinates, in units of the Bohr radius (a_0).
Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0)
// The reciprocal lattice vectors, also in Cartesian coordinates, in units of 2π/a_0.
Reading pseudopotentials files#
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
| |
| Reading pseudopotentials files: |
| The pseudopotential file is in UPF format. The 'NC' indicates that |
| the type of pseudopotential is 'norm conserving'. Functional of |
| exchange and correlation is decided by 4 given parameters in UPF |
| file. We also read in the 'core correction' if there exists. |
| Also we can read the valence electrons number and the maximal |
| angular momentum used in this pseudopotential. We also read in the |
| trail wave function, trail atomic density and local-pseudopotential|
| on logrithmic grid. The non-local pseudopotential projector is also|
| read in if there is any. |
| |
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
PAO radial cut off (Bohr) = 15
// The radial cutoff for pseudo atomic orbitals is given in Bohr units.
Read in pseudopotential file is Ce-sp.PD04.PBE.UPF
// The filename of the pseudopotential file used for Cerium (Ce) in UPF format.
pseudopotential type = NC
// Indicates that the pseudopotential is of 'norm conserving' (NC) type.
exchange-correlation functional = PBE
// Specifies that the Perdew-Burke-Ernzerhof (PBE) functional is used for exchange-correlation.
nonlocal core correction = 1
// Indicates that there is a nonlocal core correction included in the pseudopotential.
valence electrons = 12
// The number of valence electrons considered in the pseudopotential, which affects the accuracy and efficiency of the calculation.
lmax = 3
// The maximum angular momentum quantum number l used in the pseudopotential.
number of zeta = 5
// The number of zeta functions used in the pseudopotential.
number of projectors = 8
// The number of projectors in the pseudopotential, which is related to the nonlocal part.
L of projector = 0, 0, 1, 1, 2, 2, 3, 3
// The angular momentum quantum numbers for each projector in the pseudopotential.
PAO radial cut off (Bohr) = 15
// The radial cutoff for pseudo atomic orbitals (PAOs) in Bohr units, which defines the range of the orbitals.
Read in pseudopotential file is Al_ONCV_PBE-1.0.upf
// The filename of the pseudopotential file used for Aluminum (Al) in UPF format.
pseudopotential type = NC
// Again, indicates that the pseudopotential is of 'norm conserving' (NC) type.
exchange-correlation functional = PBE
// The PBE functional is used for exchange-correlation for Aluminum as well.
nonlocal core correction = 0
// Indicates that there is no nonlocal core correction for Aluminum.
valence electrons = 11
// The number of valence electrons considered in the pseudopotential for Aluminum.
lmax = 1
// The maximum angular momentum quantum number l for Aluminum is 1.
number of zeta = 0
// There are no additional zeta functions for Aluminum in this pseudopotential.
number of projectors = 4
// The number of projectors for the Aluminum pseudopotential.
L of projector = 0, 0, 1, 1
// The angular momentum quantum numbers for each projector in the Aluminum pseudopotential.
initial pseudo atomic orbital number = 136
// The initial number of pseudo atomic orbitals used in the calculation.
NLOCAL = 888
// The number of nonlocal operations, which may be related to the nonlocal pseudopotential projectors.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Warning: the number of valence electrons in pseudopotential > 4 for Ce: [Xe] 4f1 5d1 6s2
Warning: the number of valence electrons in pseudopotential > 3 for Al: [Ne] 3s2 3p1
Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient.
If you‘re confident that your chosen pseudopotential is appropriate, you can safely ignore this warning.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
// A warning message indicating that the pseudopotentials include more valence electrons than typical, which can improve accuracy but at the cost of computational efficiency.
Warning_Memory_Consuming allocated: FFT::grid 6.5918 MB
// A warning about the memory consumption for the Fast Fourier Transform (FFT) grid.
Setup Tasks#
Setup plane waves of charge/potential#
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
| |
| Setup plane waves of charge/potential: |
| Use the energy cutoff and the lattice vectors to generate the |
| dimensions of FFT grid. The number of FFT grid on each processor |
| is 'nrxx'. The number of plane wave basis in reciprocal space is |
| different for charge/potential and wave functions. We also set |
| the 'sticks' for the parallel of FFT. The number of plane waves |
| is 'npw' in each processor. |
| |
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
SETUP THE PLANE WAVE BASIS
energy cutoff for charge/potential (unit:Ry) = 600
// The energy cutoff used for charge and potential calculations in Rydberg units.
fft grid for charge/potential = [ 120, 120, 120 ]
// The dimensions of the FFT grid used for charge and potential calculations.
fft grid division = [ 3, 3, 3 ]
// The division of the FFT grid among processors.
big fft grid for charge/potential = [ 40, 40, 40 ]
// The dimensions of the 'big' FFT grid, which might be used for parallelization.
nbxx = 8000
// The total number of plane waves in the charge/potential basis.
nrxx = 216000
// The number of FFT grid points on each processor.
SETUP PLANE WAVES FOR CHARGE/POTENTIAL
number of plane waves = 842641
// The total number of plane waves used for charge/potential.
number of sticks = 10781
// The number of 'sticks' used in the FFT parallelization.
PARALLEL PW FOR CHARGE/POTENTIAL
// The distribution of plane waves among processors for charge/potential calculations.
[...]
// The actual distribution of plane waves and the number of plane waves per processor.
--------------- sum -------------------
8 10781 842641
// The sum of plane waves and the total number of processors used.
number of |g| = 2844
// The total number of G-vectors in the reciprocal space.
max |g| = 54.2697
// The maximum magnitude of the G-vectors.
min |g| = 0.0790412
// The minimum magnitude of the G-vectors.
----------- Double Check Mixing Parameters Begin ------------
mixing_type: pulay
// The type of charge mixing used in the SCF procedure, which is Pulay mixing.
mixing_beta: 0.4
// The Pulay mixing beta parameter, which controls the degree of mixing.
mixing_gg0: 0
mixing_gg0_min: 0.1
mixing_ndim: 8
// Parameters related to the Pulay mixing method.
----------- Double Check Mixing Parameters End ------------
SETUP THE ELECTRONS NUMBER
// The section where the total number of electrons is set up based on the atomic composition.
[...]
// The setup for the electron numbers for each atom type and the total number of electrons.
DONE : SETUP UNITCELL Time : 0.611609 (SEC)
// The time taken to complete the unit cell setup.
Doing symmetry analysis#
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
| |
| Doing symmetry analysis: |
| We calculate the norm of 3 vectors and the angles between them, |
| the type of Bravais lattice is given. We can judge if the unticell |
| is a primitive cell. Finally we give the point group operation for |
| this unitcell. We use the point group operations to do symmetry |
| analysis on given k-point mesh and the charge density. |
| |
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0)
// The lattice vectors of the unit cell in Cartesian coordinates, normalized to the Bohr radius (a0).
+7.9535 +0 +0
+0 +7.9535 +0
+0 +0 +7.9535
right hand lattice = 1
// Indicates the handedness of the lattice.
NORM_A = 7.9535
NORM_B = 7.9535
NORM_C = 7.9535
// The norms (lengths) of the lattice vectors.
ALPHA (DEGREE) = 90
BETA (DEGREE) = 90
GAMMA (DEGREE) = 90
// The angles between the lattice vectors in degrees.
The lattice vectors have been changed (STRU_SIMPLE.cif)
// Indicates that the lattice vectors have been updated or defined in the STRU_SIMPLE.cif file.
(for optimal symmetric configuration:)
// The following parameters describe the lattice for the optimal symmetric configuration.
BRAVAIS TYPE = 1
BRAVAIS LATTICE NAME = 01. Cubic P (simple)
ibrav = 1
IBRAV = 1
BRAVAIS = SIMPLE CUBIC
LATTICE CONSTANT A = 7.9535
// The lattice constant for the simple cubic lattice.
optimized lattice volume: 503.124
// The optimized volume of the unit cell.
optimized primitive cell volume: 125.781
// The optimized volume of the primitive cell.
Original cell was built up by 4 primitive cells.
// The original unit cell is composed of 4 primitive cells.
ROTATION MATRICES = 48
// The number of rotation matrices for the symmetry operations.
PURE POINT GROUP OPERATIONS = 24
SPACE GROUP OPERATIONS = 48
// The number of operations in the point group and the space group.
C2 = 3
C3 = 8
C4 = 0
C6 = 0
S1 = 6
S3 = 0
S4 = 6
S6 = 0
// The counts of different symmetry operations (rotations and reflections).
POINT GROUP = T_d
POINT GROUP IN SPACE GROUP = O_h
// The point group and the space group for the unit cell.
DONE : SYMMETRY Time : 0.781568 (SEC)
// The time taken to complete the symmetry analysis.
Setup K-points#
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
| |
| Setup K-points |
| We setup the k-points according to input parameters. |
| The reduced k-points are set according to symmetry operations. |
| We treat the spin as another set of k-points. |
| |
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
SETUP K-POINTS
// This section describes the setup of k-points, which are used for integrating over the Brillouin zone.
nspin = 1
// The number of spin dimensions; 1 for non-spin-polarized calculations.
Input type of k points = Monkhorst-Pack(Gamma)
// The method used for generating k-points, which is the Monkhorst-Pack scheme centered at the Gamma point.
nkstot = 1
// The total number of k-points generated.
right hand lattice = 1
// Indicates the handedness of the lattice used for k-point generation.
(for reciprocal lattice: )
// The following parameters describe the reciprocal lattice used for k-point generation.
BRAVAIS TYPE = 1
BRAVAIS LATTICE NAME = 01. Cubic P (simple)
ibrav = 1
right hand lattice = 1
// The Bravais lattice type and its properties for the reciprocal lattice.
(for k-lattice: )
// Parameters for the k-point lattice.
BRAVAIS TYPE = 1
BRAVAIS LATTICE NAME = 01. Cubic P (simple)
ibrav = 1
right hand lattice = 1
ROTATION MATRICES = 48
// The number of rotation matrices for the symmetry operations in the reciprocal space.
nkstot_ibz = 1
// The number of k-points in the irreducible Brillouin zone.
K-POINTS REDUCTION ACCORDING TO SYMMETRY
// The reduction of k-points according to the symmetry operations to find the irreducible Brillouin zone.
IBZ DIRECT_X DIRECT_Y DIRECT_Z WEIGHT ibz2bz
1 0.00000000 0.00000000 0.00000000 1.0000 0
nkstot now = 1
// The current total number of k-points after symmetry reduction.
K-POINTS DIRECT COORDINATES
// The direct coordinates of the k-points in the Brillouin zone.
KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT
1 0.00000000 0.00000000 0.00000000 1.0000
k-point number in this process = 1
minimum distributed K point number = 1
K-POINTS CARTESIAN COORDINATES
// The Cartesian coordinates of the k-points.
KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT
1 0.00000000 0.00000000 0.00000000 2.0000
K-POINTS DIRECT COORDINATES
// The direct coordinates of the k-points, repeated for clarity.
KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT
1 0.00000000 0.00000000 0.00000000 2.0000
DONE : INIT K-POINTS Time : 1.01765 (SEC)
// The time taken to initialize the k-points.
Setup plane waves of wave functions#
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
| |
| Setup plane waves of wave functions: |
| Use the energy cutoff and the lattice vectors to generate the |
| dimensions of FFT grid. The number of FFT grid on each processor |
| is 'nrxx'. The number of plane wave basis in reciprocal space is |
| different for charge/potential and wave functions. We also set |
| the 'sticks' for the parallel of FFT. The number of plane wave of |
| each k-point is 'npwk[ik]' in each processor |
| |
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
SETUP PLANE WAVES FOR WAVE FUNCTIONS
// This section describes the setup of plane waves for the wave functions in the calculation.
energy cutoff for wavefunc (unit:Ry) = 150
// The energy cutoff used for the wave functions in Rydberg units.
fft grid for wave functions = [ 120, 120, 120 ]
// The dimensions of the FFT grid used specifically for wave functions.
number of plane waves = 105591
// The total number of plane waves used for the wave functions.
number of sticks = 2709
// The number of 'sticks' used in the FFT parallelization for wave functions.
PARALLEL PW FOR WAVE FUNCTIONS
// The distribution of plane waves among processors for wave function calculations.
PROC COLUMNS(POT) PW
1 339 13201
2 338 13198
3 338 13198
4 338 13198
5 339 13199
6 339 13199
7 339 13199
8 339 13199
-------------- sum -------------------
8 2709 105591
// The sum of plane waves and the total number of processors used for wave function calculations.
occupied bands = 136
NLOCAL = 888
NBANDS = 200
NBANDS = 200
// Parameters indicating the number of occupied bands, local bands, and total bands in the calculation.
SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS
// The setup for nonlocal pseudopotential projectors, which are important for systems with nonlocal pseudopotentials.
SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS
// Repetition of the setup for nonlocal pseudopotential projectors.
max number of nonlocal projetors among all species is 8
// The maximum number of nonlocal projectors for all species in the system.
Warning_Memory_Consuming allocated: TwoCenterTable: Kinetic 11.3983 MB
// A warning about the memory consumption for the kinetic part of the two-center table.
Warning_Memory_Consuming allocated: TwoCenterTable: Overlap 11.3983 MB
// A warning about the memory consumption for the overlap part of the two-center table.
Warning_Memory_Consuming allocated: TwoCenterTable: Nonlocal 5.26246 MB
// A warning about the memory consumption for the nonlocal part of the two-center table.
SETUP THE DIVISION OF H/S MATRIX
// The division of the Hamiltonian and overlap matrices using 2D block algorithms.
divide the H&S matrix using 2D block algorithms.
nb2d = 1
nloc = 100352
// Parameters indicating the number of 2D blocks and the number of local orbitals.
-------------------------------------------
SELF-CONSISTENT
-------------------------------------------
// The beginning of the self-consistent field (SCF) calculation section.
Running scf processes#
Search adjacent atoms (init)#
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
| |
| Search adjacent atoms: |
| Set the adjacent atoms for each atom and set the periodic boundary |
| condition for the atoms on real space FFT grid. For k-dependent |
| algorithm, we also need to set the sparse H and S matrix element |
| for each atom. |
| |
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS
// The program sets up a searching radius to find adjacent atoms for each atom in the unit cell.
longest orb rcut (Bohr) = 7
// The longest orbital radius cutoff used in the search.
longest nonlocal projector rcut (Bohr) = 2.46
// The longest nonlocal projector radius cutoff.
searching radius is (Bohr)) = 18.9
// The overall searching radius for finding adjacent atoms.
searching radius unit is (Bohr)) = 1.89
SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION
// The setup of an extended real space grid for numerical integration.
real space grid = [ 120, 120, 120 ]
// The dimensions of the real space grid.
big cell numbers in grid = [ 40, 40, 40 ]
// The number of 'big cells' within the grid.
meshcell numbers in big cell = [ 3, 3, 3 ]
// The number of mesh cells within each big cell.
extended fft grid = [ 19, 19, 19 ]
// The dimensions of the extended FFT grid.
dimension of extened grid = [ 79, 79, 79 ]
// The actual dimensions of the extended grid.
UnitCellTotal = 27
// The total number of unit cells.
Atom number in sub-FFT-grid = 24
// The number of atoms within the sub-FFT grid.
Local orbitals number in sub-FFT-grid = 888
// The number of local orbitals within the sub-FFT grid.
ParaV.nnr = 441130
// A parameter related to the parallelization of the calculation.
nnrg = 1878264
// The number of G-vectors used in the calculation.
Warning_Memory_Consuming allocated: Gint::hRGint 14.5 MB
// A warning about the memory consumption for the Hamiltonian real space grid interaction.
Warning_Memory_Consuming allocated: Gint::DMRGint 14.5 MB
// A warning about the memory consumption for the overlap real space grid interaction.
Warning_Memory_Consuming allocated: pvpR_reduced 14.3 MB
// A warning about the memory consumption for the reduced pseudopotential real space grid.
Warning_Memory_Consuming allocated: LOC::DM_R 14.3 MB
// A warning about the memory consumption for the local orbitals real space grid.
init_chg = atomic
// The initial charge density is set to be atomic.
DONE : INIT SCF Time : 4.10934 (SEC)
// The time taken to initialize the SCF calculation.
Scf iteration#
LC AO ALGORITHM --------------- ION= 1 ELEC= 1--------------------------------
Density error is 0.0441106498563
// The error in the electron density from the current iteration of the SCF calculation.
----------------------------------------------------------
Energy Rydberg eV
----------------------------------------------------------
E_KohnSham -2970.5084378350 -40415.8407116355
// The Kohn-Sham energy, which is a key quantity in DFT calculations.
E_Harris -2971.5066745628 -40429.4224190859
// The Harris energy, an alternative energy expression sometimes used in SCF iterations.
E_Fermi 0.9352224901 12.7243547631
// The Fermi energy, which represents the highest occupied energy level in the system.
----------------------------------------------------------
LCAO ALGORITHM --------------- ION= 1 ELEC= 2--------------------------------
Density error is 0.07324240119
----------------------------------------------------------
Energy Rydberg eV
----------------------------------------------------------
E_KohnSham -2970.8761527408 -40420.8437295927
E_Harris -2985.6598714921 -40621.9865422408
E_Fermi 0.9942982614 13.5281218666
----------------------------------------------------------
LCAO ALGORITHM --------------- ION= 1 ELEC= 3--------------------------------
Density error is 0.0256800696305
----------------------------------------------------------
Energy Rydberg eV
----------------------------------------------------------
E_KohnSham -2971.1839545654 -40425.0315882625
E_Harris -2973.1043954412 -40451.1605268455
E_Fermi 0.9712074216 13.2139548737
----------------------------------------------------------
LCAO ALGORITHM --------------- ION= 1 ELEC= 4--------------------------------
Density error is 0.0102215946188
----------------------------------------------------------
Energy Rydberg eV
----------------------------------------------------------
E_KohnSham -2971.2225078250 -40425.5561322694
E_Harris -2974.8325144469 -40474.6727921456
E_Fermi 0.9535174273 12.9732701541
----------------------------------------------------------
LCAO ALGORITHM --------------- ION= 1 ELEC= 5--------------------------------
Density error is 0.00465926410973
----------------------------------------------------------
Energy Rydberg eV
----------------------------------------------------------
E_KohnSham -2971.2191319329 -40425.5102009013
E_Harris -2972.1662486317 -40438.3963846764
E_Fermi 0.9547114124 12.9895151541
----------------------------------------------------------
LCAO ALGORITHM --------------- ION= 1 ELEC= 6--------------------------------
Density error is 0.00290323197151
----------------------------------------------------------
Energy Rydberg eV
----------------------------------------------------------
E_KohnSham -2971.2213953394 -40425.5409961268
E_Harris -2971.3541089783 -40427.3466578181
E_Fermi 0.9597988625 13.0587334638
----------------------------------------------------------
LCAO ALGORITHM --------------- ION= 1 ELEC= 7--------------------------------
Density error is 0.000225469262322
----------------------------------------------------------
Energy Rydberg eV
----------------------------------------------------------
E_KohnSham -2971.2221507153 -40425.5512735432
E_Harris -2971.1959132112 -40425.1942939861
E_Fermi 0.9575455903 13.0280761230
----------------------------------------------------------
LCAO ALGORITHM --------------- ION= 1 ELEC= 8--------------------------------
Density error is 0.000105298036339
----------------------------------------------------------
Energy Rydberg eV
----------------------------------------------------------
E_KohnSham -2971.2221543072 -40425.5513224128
E_Harris -2971.2345871224 -40425.7204795427
E_Fermi 0.9573864389 13.0259107570
----------------------------------------------------------
LCAO ALGORITHM --------------- ION= 1 ELEC= 9--------------------------------
Density error is 1.73342865404e-05
----------------------------------------------------------
Energy Rydberg eV
----------------------------------------------------------
E_KohnSham -2971.2221545084 -40425.5513251506
E_Harris -2971.2284300744 -40425.6367086066
E_Fermi 0.9573421242 13.0253078248
----------------------------------------------------------
LCAO ALGORITHM --------------- ION= 1 ELEC= 10--------------------------------
Density error is 2.44145213497e-05
----------------------------------------------------------
Energy Rydberg eV
----------------------------------------------------------
E_KohnSham -2971.2221545026 -40425.5513250720
E_Harris -2971.2237593087 -40425.5731595783
E_Fermi 0.9573530336 13.0254562547
----------------------------------------------------------
LCAO ALGORITHM --------------- ION= 1 ELEC= 11--------------------------------
Density error is 1.77043483202e-05
----------------------------------------------------------
Energy Rydberg eV
----------------------------------------------------------
E_KohnSham -2971.2221545218 -40425.5513253324
E_Harris -2971.2233998438 -40425.5682688075
E_Fermi 0.9573601195 13.0255526627
----------------------------------------------------------
LCAO ALGORITHM --------------- ION= 1 ELEC= 12--------------------------------
Density error is 1.08567789394e-06
----------------------------------------------------------
Energy Rydberg eV
----------------------------------------------------------
E_KohnSham -2971.2221545365 -40425.5513255324
E_Harris -2971.2226767646 -40425.5584308108
E_Fermi 0.9573493003 13.0254054601
----------------------------------------------------------
LCAO ALGORITHM --------------- ION= 1 ELEC= 13--------------------------------
Density error is 1.39646278617e-05
----------------------------------------------------------
Energy Rydberg eV
----------------------------------------------------------
E_KohnSham -2971.2221545147 -40425.5513252362
E_Harris -2971.2222832103 -40425.5530762294
E_Fermi 0.9573484591 13.0253940153
----------------------------------------------------------
LCAO ALGORITHM --------------- ION= 1 ELEC= 14--------------------------------
Density error is 3.71116003478e-07
----------------------------------------------------------
Energy Rydberg eV
----------------------------------------------------------
E_KohnSham -2971.2221545386 -40425.5513255615
E_Harris -2971.2222838082 -40425.5530843652
E_Fermi 0.9573492888 13.0254053046
----------------------------------------------------------
LCAO ALGORITHM --------------- ION= 1 ELEC= 15--------------------------------
Density error is 2.46641928838e-07
----------------------------------------------------------
Energy Rydberg eV
----------------------------------------------------------
E_KohnSham -2971.2221545386 -40425.5513255614
E_Harris -2971.2221840706 -40425.5517273647
E_Fermi 0.9573494485 13.0254074765
----------------------------------------------------------
LCAO ALGORITHM --------------- ION= 1 ELEC= 16--------------------------------
Density error is 2.05528957543e-07
----------------------------------------------------------
Energy Rydberg eV
----------------------------------------------------------
E_KohnSham -2971.2221545386 -40425.5513255622
E_Harris -2971.2221699838 -40425.5515357039
E_Fermi 0.9573494392 13.0254073506
----------------------------------------------------------
LC AO ALGORITHM --------------- ION= 1 ELEC= 17--------------------------------
Density error is 6.53205775131e-08
// The error in the electron density has become very small, indicating near-convergence of the SCF cycle.
// Additional iterations of the SCF calculation, showing the gradual convergence of the density error and energies.
Scf results#
----------------------------------------------------------
Energy Rydberg eV
----------------------------------------------------------
E_KohnSham -2971.2221545387 -40425.5513255626
E_KS(sigma->0) -2971.1513960918 -40424.5886075033
// The Kohn-Sham energy with the sigma component of the density matrix going to zero, an indicator of the kinetic energy contribution.
E_Harris -2971.2221622072 -40425.5514298979
E_band -562.7029473746 -7655.9663656893
// The band energy, associated with the dispersion of the energy bands.
E_one_elec -1460.3005783359 -19868.4086580639
// The one-electron contribution to the energy.
E_Hartree 672.7815109284 9153.6620576760
// The Hartree energy, representing the classical electrostatic interaction between electron densities.
E_xc -486.3000633355 -6616.4517991236
// The exchange-correlation energy, accounting for quantum mechanical effects.
E_Ewald -1697.2615069019 -23092.4274899325
// The Ewald energy, the contribution to the total energy from the Ewald summation for long-range interactions.
E_entropy(-TS) -0.1415168938 -1.9254361186
// The entropy contribution to the free energy (negative of the product of temperature and entropy).
E_descf 0.0000000000 0.0000000000
// The contribution to the energy from the density-cutoff term in the pseudopotential.
E_exx 0.0000000000 0.0000000000
// The exact exchange energy, if applicable (usually zero in standard DFT calculations).
E_Fermi 0.9573493498 13.0254061340
// The Fermi energy at this stage of the calculation.
charge density convergence is achieved
// A statement indicating that the charge density has converged to the desired accuracy.
final etot is -40425.551326 eV
// The final total energy of the system after the SCF calculation has fully converged.
EFERMI = 13.025406134 eV
// The final Fermi energy of the system.
STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1
// The energies of the electronic states and their occupations for each k-point.
1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (13201 pws)
// The k-point at the center of the Brillouin zone and the number of plane waves associated with it.
1 -90.2506 2.00000
2 -90.2494 2.00000
3 -90.2494 2.00000
4 -90.2494 2.00000
5 -90.2494 2.00000
6 -90.2494 2.00000
7 -90.2494 2.00000
8 -90.2482 2.00000
9 -90.2482 2.00000
10 -90.2482 2.00000
11 -90.2482 2.00000
12 -90.2482 2.00000
13 -90.2482 2.00000
14 -90.2482 2.00000
15 -90.2482 2.00000
16 -90.2482 2.00000
17 -51.8782 2.00000
18 -51.8681 2.00000
19 -51.8681 2.00000
20 -51.8681 2.00000
21 -51.8681 2.00000
22 -51.8681 2.00000
23 -51.8681 2.00000
24 -51.8583 2.00000
25 -51.8583 2.00000
26 -51.8583 2.00000
27 -51.8580 2.00000
28 -51.8580 2.00000
29 -51.8580 2.00000
30 -51.8580 2.00000
31 -51.8580 2.00000
32 -51.8580 2.00000
33 -51.7617 2.00000
34 -51.7617 2.00000
35 -51.7612 2.00000
36 -51.7612 2.00000
37 -51.7612 2.00000
38 -51.7612 2.00000
39 -51.7612 2.00000
40 -51.7612 2.00000
41 -51.7604 2.00000
42 -51.7604 2.00000
43 -51.7604 2.00000
44 -51.7591 2.00000
45 -51.7591 2.00000
46 -51.7591 2.00000
47 -51.7591 2.00000
48 -51.7591 2.00000
49 -51.7591 2.00000
50 -51.7578 2.00000
51 -51.7578 2.00000
52 -51.7578 2.00000
53 -51.7578 2.00000
54 -51.7578 2.00000
55 -51.7578 2.00000
56 -51.7556 2.00000
57 -51.7556 2.00000
58 -51.7556 2.00000
59 -51.7556 2.00000
60 -51.7556 2.00000
61 -51.7556 2.00000
62 -51.7539 2.00000
63 -51.7539 2.00000
64 -51.7539 2.00000
65 -21.8364 2.00000
66 -21.7006 2.00000
67 -21.7006 2.00000
68 -21.7006 2.00000
69 -21.7006 2.00000
70 -21.7006 2.00000
71 -21.7006 2.00000
72 -21.5621 2.00000
73 -5.23097 2.00000
74 -5.23097 2.00000
75 -5.23097 2.00000
76 -5.23097 2.00000
77 -5.23097 2.00000
78 -5.23097 2.00000
79 -5.02839 2.00000
80 -5.02839 2.00000
81 -5.02839 2.00000
82 -4.76611 2.00000
83 -4.76611 2.00000
84 -4.76611 2.00000
85 -4.76611 2.00000
86 -4.76611 2.00000
87 -4.76611 2.00000
88 -4.42730 2.00000
89 -4.42730 2.00000
90 -4.42730 2.00000
91 -4.21659 2.00000
92 -4.21659 2.00000
93 -4.21659 2.00000
94 -4.21659 2.00000
95 -4.21659 2.00000
96 -4.21659 2.00000
97 3.53302 2.00000
98 5.39913 2.00000
99 5.39913 2.00000
100 5.39913 2.00000
101 5.39913 2.00000
102 5.39913 2.00000
103 5.39913 2.00000
104 8.74954 2.00000
105 9.08287 2.00000
106 9.08287 2.00000
107 9.08287 2.00000
108 9.08287 2.00000
109 9.08287 2.00000
110 9.08287 2.00000
111 9.57721 2.00000
112 9.57721 2.00000
113 9.57721 2.00000
114 9.77291 2.00000
115 9.77291 2.00000
116 9.77291 2.00000
117 9.77291 2.00000
118 9.77291 2.00000
119 9.77291 2.00000
120 10.1656 2.00000
121 10.1656 2.00000
122 10.4293 2.00000
123 10.4293 2.00000
124 10.4293 2.00000
125 12.1630 1.99999
126 12.1630 1.99999
127 12.1630 1.99999
128 12.1630 1.99999
129 12.1630 1.99999
130 12.1630 1.99999
131 12.9733 1.21344
132 12.9733 1.21344
133 12.9733 1.21344
134 12.9733 1.21344
135 12.9733 1.21344
136 12.9733 1.21344
137 13.1019 0.690941
138 13.1019 0.690941
139 13.1019 0.690941
140 13.1019 0.690941
141 13.1019 0.690940
142 13.1019 0.690940
143 13.1733 0.442128
144 13.4597 0.0240081
145 13.4597 0.0240081
146 13.4597 0.0240081
147 13.5463 0.00678529
148 13.5463 0.00678529
149 13.5463 0.00678528
150 13.5463 0.00678527
151 13.5463 0.00678527
152 13.5463 0.00678526
153 13.6052 0.00258518
154 13.6052 0.00258518
155 13.6052 0.00258518
156 13.6052 0.00258517
157 13.6052 0.00258517
158 13.6052 0.00258517
159 13.7097 0.000376289
160 13.7097 0.000376289
161 13.7097 0.000376289
162 13.7131 0.000351588
163 13.7131 0.000351587
164 13.7131 0.000351586
165 13.7131 0.000351586
166 13.7131 0.000351586
167 13.7131 0.000351585
168 13.8238 3.33179e-05
169 13.8238 3.33179e-05
170 13.8238 3.33179e-05
171 13.8978 5.78882e-06
172 13.8978 5.78881e-06
173 13.8978 5.78881e-06
174 13.8978 5.78879e-06
175 13.8978 5.78879e-06
176 13.8978 5.78879e-06
177 13.9176 3.54072e-06
178 13.9176 3.54072e-06
179 13.9176 3.54072e-06
180 13.9299 2.58893e-06
181 14.1919 1.33980e-09
182 14.1919 1.33980e-09
183 14.1919 1.33980e-09
184 14.1919 1.33980e-09
185 14.1919 1.33980e-09
186 14.1919 1.33980e-09
187 14.3213 1.64246e-11
188 14.3213 1.64246e-11
189 14.3213 1.64246e-11
190 14.3213 1.64246e-11
191 14.3213 1.64246e-11
192 14.3213 1.64246e-11
193 14.5304 5.21805e-15
194 14.5304 5.21805e-15
195 14.5304 5.21805e-15
196 14.5304 5.21805e-15
197 14.5304 5.21805e-15
198 14.5304 5.21805e-15
199 14.5998 3.33067e-16
200 14.7810 0.00000
// The list of state energies and their occupations for the converged calculation.
Warning_Memory_Consuming allocated: Force::dS_K 10.0967 MB
// A warning indicating the memory allocated for the calculation of forces, specifically the kinetic contribution.
Warning_Memory_Consuming allocated: Stress::dHr 10.0967 MB
// A warning about the memory consumption for the calculation of stress, specifically the Hellmann-Feynman contribution.
Warning_Memory_Consuming allocated: Stress::dSR 20.1933 MB
// A warning about the memory consumption for the calculation of stress, specifically the nonlocal pseudopotential contribution.
Warning_Memory_Consuming allocated: Force::dTVNL 10.0967 MB
// A warning about the memory consumption for the calculation of forces, specifically the nonlocal pseudopotential contribution.
correction force for each atom along direction 1 is 2.90404e-14
correction force for each atom along direction 2 is 2.49665e-14
correction force for each atom along direction 3 is -3.50742e-14
// The correction forces applied to each atom in the unit cell along the three principal directions.
Results summary#
TOTAL-FORCE#
------------------------------------------------------------------------------------------
TOTAL-FORCE (eV/Angstrom)
------------------------------------------------------------------------------------------
// The total force experienced by each atom in the unit cell, expressed in electronvolts per angstrom.
Ce1 -0.0000024495 -0.0000024495 0.0000024495
Ce2 -0.0000024495 -0.0000024495 -0.0000024495
Ce3 -0.0000024495 0.0000024495 -0.0000024495
Ce4 -0.0000024495 0.0000024495 0.0000024495
Ce5 0.0000024495 -0.0000024495 -0.0000024495
Ce6 0.0000024495 -0.0000024495 0.0000024495
Ce7 0.0000024495 0.0000024495 0.0000024495
Ce8 0.0000024495 0.0000024495 -0.0000024495
Al1 0.0000000000 0.0000042432 -0.0000042432
Al2 0.0000000000 0.0000000000 0.0000000000
Al3 -0.0000026880 0.0000026880 0.0000015552
Al4 -0.0000042432 0.0000000000 -0.0000042432
Al5 0.0000000000 -0.0000042432 0.0000042432
Al6 0.0000000000 0.0000000000 0.0000000000
Al7 -0.0000042432 -0.0000042432 0.0000000000
Al8 -0.0000026880 0.0000015552 0.0000026880
Al9 -0.0000015552 0.0000026880 0.0000026880
Al10 0.0000000000 0.0000000000 0.0000000000
Al11 0.0000042432 0.0000042432 0.0000000000
Al12 0.0000042432 0.0000000000 0.0000042432
Al13 0.0000015552 -0.0000026880 -0.0000026880
Al14 0.0000000000 0.0000000000 0.0000000000
Al15 0.0000026880 -0.0000026880 -0.0000015552
Al16 0.0000026880 -0.0000015552 -0.0000026880
------------------------------------------------------------------------------------------
// The table listing the total forces on each atom, indicating whether the system is close to a force minimum (stable configuration).
TOTAL-STRESS#
----------------------------------------------------------------
TOTAL-STRESS (KBAR)
----------------------------------------------------------------
// The total stress experienced by the unit cell, a measure of the pressure in different directions.
20.9280307419 -0.0000000000 0.0000000000
-0.0000000000 20.9280307419 0.0000000000
0.0000000000 0.0000000000 20.9280307419
TOTAL-PRESSURE: 20.928031 KBAR
// The total pressure exerted on the system, calculated from the stress tensor.
FINAL_ETOT_IS#
--------------------------------------------
!FINAL_ETOT_IS -40425.5513255625628517 eV
--------------------------------------------
// The final total energy of the system after the SCF calculation, expressed in electron volts.
TIME STATISTICS#
TIME STATISTICS
--------------------------------------------------------------------------------
CLASS_NAME NAME TIME/s CALLS AVG/s PER/%
--------------------------------------------------------------------------------
// A summary of the time spent in different parts of the calculation, providing insights into the efficiency and potential bottlenecks.
total 500.80 11 45.53 100.00
Driver reading 0.09 1 0.09 0.02
Input Init 0.08 1 0.08 0.02
Input_Conv Convert 0.00 1 0.00 0.00
Driver driver_line 500.71 1 500.71 99.98
UnitCell check_tau 0.00 1 0.00 0.00
ESolver_KS_LCAO before_all_runners 2.10 1 2.10 0.42
PW_Basis_Sup setuptransform 0.03 1 0.03 0.01
PW_Basis_Sup distributeg 0.02 1 0.02 0.00
mymath heapsort 0.02 2016 0.00 0.00
Symmetry analy_sys 0.17 1 0.17 0.03
PW_Basis_K setuptransform 0.01 1 0.01 0.00
PW_Basis_K distributeg 0.01 1 0.01 0.00
PW_Basis setup_struc_factor 0.13 1 0.13 0.03
NOrbital_Lm extra_uniform 0.18 26 0.01 0.04
Mathzone_Add1 SplineD2 0.00 26 0.00 0.00
Mathzone_Add1 Cubic_Spline_Interpolation 0.01 26 0.00 0.00
Mathzone_Add1 Uni_Deriv_Phi 0.16 26 0.01 0.03
ppcell_vl init_vloc 0.12 1 0.12 0.02
Ions opt_ions 498.27 1 498.27 99.50
ESolver_KS_LCAO runner 373.62 1 373.62 74.60
ESolver_KS_LCAO before_scf 1.64 1 1.64 0.33
ESolver_KS_LCAO beforesolver 0.76 1 0.76 0.15
ESolver_KS_LCAO set_matrix_grid 0.58 1 0.58 0.12
atom_arrange search 0.00 1 0.00 0.00
Grid_Technique init 0.52 1 0.52 0.10
Grid_BigCell grid_expansion_index 0.03 2 0.01 0.01
Record_adj for_2d 0.02 1 0.02 0.00
Grid_Driver Find_atom 0.03 792 0.00 0.01
LCAO_domain grid_prepare 0.00 1 0.00 0.00
Veff initialize_HR 0.00 1 0.00 0.00
Overlap initialize_SR 0.00 1 0.00 0.00
Ekinetic initialize_HR 0.00 1 0.00 0.00
Nonlocal initialize_HR 0.00 1 0.00 0.00
Charge set_rho_core 0.14 1 0.14 0.03
PW_Basis_Sup recip2real 3.44 122 0.03 0.69
PW_Basis_Sup gathers_scatterp 1.72 122 0.01 0.34
Charge atomic_rho 0.14 1 0.14 0.03
Potential init_pot 0.30 1 0.30 0.06
Potential update_from_charge 11.23 18 0.62 2.24
Potential cal_fixed_v 0.01 1 0.01 0.00
PotLocal cal_fixed_v 0.01 1 0.01 0.00
Potential cal_v_eff 11.19 18 0.62 2.23
H_Hartree_pw v_hartree 1.32 18 0.07 0.26
PW_Basis_Sup real2recip 3.89 144 0.03 0.78
PW_Basis_Sup gatherp_scatters 1.92 144 0.01 0.38
PotXC cal_v_eff 9.81 18 0.55 1.96
XC_Functional v_xc 11.76 20 0.59 2.35
Potential interpolate_vrs 0.03 18 0.00 0.01
Symmetry rhog_symmetry 12.41 18 0.69 2.48
Symmetry group fft grids 2.64 18 0.15 0.53
H_Ewald_pw compute_ewald 0.01 1 0.01 0.00
Charge_Mixing init_mixing 0.00 1 0.00 0.00
HSolverLCAO solve 343.26 17 20.19 68.54
HamiltLCAO updateHk 120.31 17 7.08 24.02
OperatorLCAO init 119.59 51 2.34 23.88
Veff contributeHR 118.31 17 6.96 23.62
Gint_interface cal_gint 320.96 35 9.17 64.09
Gint_interface cal_gint_vlocal 114.33 17 6.73 22.83
Gint_Tools cal_psir_ylm 82.79 272000 0.00 16.53
Gint_k transfer_pvpR 3.98 17 0.23 0.79
Overlap calculate_SR 0.67 1 0.67 0.13
Overlap contributeHk 0.06 17 0.00 0.01
Ekinetic contributeHR 0.67 17 0.04 0.13
Ekinetic calculate_HR 0.67 1 0.67 0.13
Nonlocal contributeHR 0.49 17 0.03 0.10
Nonlocal calculate_HR 0.45 1 0.45 0.09
OperatorLCAO contributeHk 0.09 17 0.01 0.02
HSolverLCAO hamiltSolvePsiK 90.50 17 5.32 18.07
ElecStateLCAO psiToRho 132.45 17 7.79 26.45
elecstate cal_dm 2.02 18 0.11 0.40
psiMulPsiMpi pdgemm 2.01 18 0.11 0.40
DensityMatrix cal_DMR 0.13 18 0.01 0.03
Gint transfer_DMR 2.98 17 0.18 0.60
Gint_interface cal_gint_rho 127.22 17 7.48 25.40
Charge_Mixing get_drho 0.07 17 0.00 0.01
Charge mix_rho 0.74 16 0.05 0.15
Charge Pulay_mixing 0.45 16 0.03 0.09
ESolver_KS_LCAO out_deepks_labels 0.00 1 0.00 0.00
LCAO_Deepks_Interface out_deepks_labels 0.00 1 0.00 0.00
ESolver_KS_LCAO cal_force 124.65 1 124.65 24.89
Force_Stress_LCAO getForceStress 124.65 1 124.65 24.89
Forces cal_force_loc 0.62 1 0.62 0.12
Forces cal_force_ew 0.53 1 0.53 0.11
Forces cal_force_cc 1.67 1 1.67 0.33
Forces cal_force_scc 1.20 1 1.20 0.24
Stress_Func stress_loc 2.00 1 2.00 0.40
Stress_Func stress_har 0.11 1 0.11 0.02
Stress_Func stress_ewa 0.49 1 0.49 0.10
Stress_Func stress_cc 2.99 1 2.99 0.60
Stress_Func stress_gga 0.64 1 0.64 0.13
Force_LCAO ftable 114.38 1 114.38 22.84
Force_LCAO allocate 0.00 1 0.00 0.00
LCAO_domain build_ST_new 12.21 2 6.10 2.44
LCAO_domain vnl_mu_new 6.91 1 6.91 1.38
Force_LCAO_k allocate_k 0.00 1 0.00 0.00
Force_LCAO cal_fedm 1.59 1 1.59 0.32
Force_LCAO_k cal_edm_2d 0.00 1 0.00 0.00
Force_LCAO cal_ftvnl_dphi 0.07 1 0.07 0.01
Force_LCAO cal_fvl_dphi 79.41 1 79.41 15.86
Gint_interface cal_gint_force 79.41 1 79.41 15.86
Gint_Tools cal_dpsir_ylm 40.76 8000 0.01 8.14
Gint_Tools cal_dpsirr_ylm 10.64 8000 0.00 2.12
Force_LCAO cal_fvnl_dbeta 11.73 1 11.73 2.34
ESolver_KS_LCAO cal_stress 0.00 1 0.00 0.00
ESolver_KS_LCAO after_all_runners 0.02 1 0.02 0.00
ModuleIO write_istate_info 0.02 1 0.02 0.00
--------------------------------------------------------------------------------
// The breakdown of time statistics for various components of the ABACUS calculation.
MEMORY STATISTICS#
NAME-------------------------|MEMORY(MB)--------
// A summary of the memory consumption by different parts of the calculation.
total 1473.1712
Stress::dSR 164.4884
Gint::hRGint 116.0392
Gint::DMRGint 115.7267
pvpR_reduced 114.6401
LOC::DM_R 114.6401
TwoCenterTable: Kinetic 91.1862
TwoCenterTable: Overlap 91.1862
Force::dS_K 82.2442
Stress::dHr 82.2442
Force::dTVNL 82.2442
FFT::grid 54.4922
TwoCenterTable: Nonlocal 42.0997
HamiltLCAO::hR 28.1311
DensityMatrix::DMR 28.1311
SF::strucFac 25.7154
LOC::wfc_k_grid 21.6797
GT::ind_bigcell 15.0464
GT::in_this_processor 15.0464
GT::index2normal 15.0464
GT::index2ucell 15.0464
HamiltLCAO::sR 14.9202
Chg::rho 13.1836
Chg::rho_save 13.1836
Chg::rho_core 13.1836
Pot::veff_fix 13.1836
Pot::veff 13.1836
Pot::veff_smooth 13.1836
DensityMatrix::DMK 12.0322
Chg::rhog 6.4288
Chg::rhog_save 6.4288
Chg::rhog_core 6.4288
meshball_pos 6.2642
GT::bigcell_on_processor 3.7616
RealGauntTable 3.6165
GT::which_atom 3.1321
GT::which_bigcell 3.1321
GT::which_unitcell 3.1321
PW_B_K::gcar 2.4168
SF::eigts123 2.1097
Grid::AtomLink 1.2822
index_ball 1.0440
------------- < 1.0 MB has been ignored ----------------
----------------------------------------------------------
// The list of memory allocations for various components, indicating the memory usage efficiency.
Start and end times#
Start Time : Thu Jul 18 11:34:56 2024
Finish Time : Thu Jul 18 11:43:20 2024
Total Time : 0 h 8 mins 24 secs
// The start and end times of the calculation, along with the total duration.