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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h06 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorial_tnuc_4/tnuc_4.abi
- output file -> tnuc_4.abo
- root for input files -> tnuc_4i
- root for output files -> tnuc_4o
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Ne.xml
DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 72 mpssoang = 2 mqgrid = 4932
natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 2
- mband = 4 mffmem = 1 mkmem = 1
mpw = 22119 nfft = 373248 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 100 nfftf = 1000000
================================================================================
P This job should need less than 283.749 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.352 Mbytes ; DEN or POT disk file : 7.631 Mbytes.
================================================================================
DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 2 (RF).
intxc = 0 iscf = -3 lmnmax = 8 lnmax = 4
mgfft = 72 mpssoang = 2 mqgrid = 3487 natom = 1
nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 1 ntypat = 1 occopt = 1
xclevel = 2
- mband = 4 mffmem = 1 mkmem = 1
- mkqmem = 1 mk1mem = 1 mpw = 22119
nfft = 373248 nkpt = 1
================================================================================
P This job should need less than 96.936 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.352 Mbytes ; DEN or POT disk file : 2.850 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 2.0000000000E+01 2.0000000000E+01 2.0000000000E+01 Bohr
amu 2.01797000E+01
ecut 1.50000000E+01 Hartree
- fftalg 512
getwfk1 0
getwfk2 -1
iscf1 17
iscf2 -3
istwfk 1
ixc -101130
jdtset 1 2
kptopt 0
lambsig 3.41000000E-04
P mkmem 1
P mkqmem 1
P mk1mem 1
natom 1
nband 4
ndtset 2
ngfft 72 72 72
ngfftdg 100 100 100
nkpt 1
nstep1 25
nstep2 10
nsym 1
ntypat 1
nucdipmom 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
occ 2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 1
optforces 0
optstress 0
orbmag1 0
orbmag2 2
pawcpxocc 2
pawecutdg 3.00000000E+01 Hartree
prtpot1 0
prtpot2 1
rfddk1 0
rfddk2 1
spgroup 1
symmorphi 0
tolvrs1 1.00000000E-18
tolvrs2 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-20
typat 1
usexcnhat 0
useylm 1
xangst 5.2917720859E+00 5.2917720859E+00 5.2917720859E+00
xcart 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01
xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 10.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 22119, }
cutoff_energies: {ecut: 15.0, pawecutdg: 30.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 20.0000000 0.0000000 0.0000000 G(1)= 0.0500000 0.0000000 0.0000000
R(2)= 0.0000000 20.0000000 0.0000000 G(2)= 0.0000000 0.0500000 0.0000000
R(3)= 0.0000000 0.0000000 20.0000000 G(3)= 0.0000000 0.0000000 0.0500000
Unit cell volume ucvol= 8.0000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 72 72 72
ecut(hartree)= 15.000 => boxcut(ratio)= 2.06487
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 100 100 100
ecut(hartree)= 30.000 => boxcut(ratio)= 2.02789
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Ne.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Ne.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Ne.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.80173543
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.59080E-03 BB= 0.59080E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.60087216
mmax= 2001
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1766 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
5.19616736E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 22119.000 22119.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 25, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -35.104853104686 -3.510E+01 3.682E-03 1.054E-02
ETOT 2 -35.105874671852 -1.022E-03 1.447E-10 1.855E-03
ETOT 3 -35.105871368434 3.303E-06 5.320E-07 2.922E-04
ETOT 4 -35.105870379915 9.885E-07 2.258E-08 3.638E-06
ETOT 5 -35.105870504605 -1.247E-07 3.060E-09 3.753E-07
ETOT 6 -35.105870609225 -1.046E-07 3.045E-09 6.044E-08
ETOT 7 -35.105870680266 -7.104E-08 2.837E-11 1.701E-08
ETOT 8 -35.105870735423 -5.516E-08 6.624E-13 4.537E-09
ETOT 9 -35.105870777086 -4.166E-08 6.574E-12 1.731E-09
ETOT 10 -35.105870818861 -4.177E-08 2.535E-12 5.705E-10
ETOT 11 -35.105870831803 -1.294E-08 4.556E-14 2.765E-10
ETOT 12 -35.105870839445 -7.642E-09 3.501E-14 1.326E-10
ETOT 13 -35.105870844274 -4.829E-09 3.725E-14 6.920E-11
ETOT 14 -35.105870848871 -4.596E-09 1.939E-14 2.777E-11
ETOT 15 -35.105870851751 -2.880E-09 9.826E-15 1.336E-11
ETOT 16 -35.105870853372 -1.622E-09 7.122E-15 6.687E-12
ETOT 17 -35.105870854039 -6.664E-10 1.984E-16 4.916E-12
ETOT 18 -35.105870855276 -1.237E-09 1.350E-15 2.236E-12
ETOT 19 -35.105870855886 -6.098E-10 8.908E-16 1.315E-12
ETOT 20 -35.105870856602 -7.163E-10 2.840E-16 5.795E-13
ETOT 21 -35.105870856992 -3.903E-10 6.366E-17 2.743E-13
ETOT 22 -35.105870857401 -4.089E-10 1.177E-16 5.360E-14
ETOT 23 -35.105870857566 -1.646E-10 2.823E-17 1.162E-14
ETOT 24 -35.105870857618 -5.213E-11 6.003E-18 3.276E-15
ETOT 25 -35.105870857631 -1.352E-11 5.259E-19 1.119E-15
scprqt: WARNING -
nstep= 25 was not enough SCF cycles to converge;
density residual= 1.119E-15 exceeds tolvrs= 1.000E-18
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 20.00000, 20.00000, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0000000E+03
convergence: {deltae: -1.352E-11, res2: 1.119E-15, residm: 5.259E-19, diffor: 0.000E+00, }
etotal : -3.51058709E+01
entropy : 0.00000000E+00
fermie : -4.87365252E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Ne]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.80174 7.40057857
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 3.287064493393121
Compensation charge over fine fft grid = 3.287201031627002
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
=== REAL PART:
0.02410 -0.05953 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.05953 0.19796 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.57986 0.00000 0.00000 0.00921 0.00000 0.00000
0.00000 0.00000 0.00000 -0.57986 0.00000 0.00000 0.00921 0.00000
0.00000 0.00000 0.00000 0.00000 -0.57986 0.00000 0.00000 0.00921
0.00000 0.00000 0.00921 0.00000 0.00000 0.58125 0.00000 0.00000
0.00000 0.00000 0.00000 0.00921 0.00000 0.00000 0.58125 0.00000
0.00000 0.00000 0.00000 0.00000 0.00921 0.00000 0.00000 0.58125
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00057 -0.00000 -0.00000 -0.00052 -0.00000
0.00000 0.00000 -0.00057 -0.00000 -0.00000 0.00052 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00052 0.00000 -0.00000 0.00046 -0.00000
0.00000 0.00000 0.00052 0.00000 0.00000 -0.00046 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
Augmentation waves occupancies Rhoij:
=== REAL PART:
1.98344 -0.00845 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00845 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.99310 0.00000 0.00000 -0.00554 0.00000 0.00000
0.00000 0.00000 0.00000 1.99310 0.00000 0.00000 -0.00554 0.00000
0.00000 0.00000 0.00000 0.00000 1.99310 0.00000 0.00000 -0.00554
0.00000 0.00000 -0.00554 0.00000 0.00000 0.00002 -0.00000 0.00000
0.00000 0.00000 0.00000 -0.00554 0.00000 -0.00000 0.00002 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00554 0.00000 0.00000 0.00002
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00008 -0.00000 0.00000 -0.00076 -0.00000
0.00000 0.00000 -0.00008 0.00000 -0.00000 0.00076 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00076 0.00000 -0.00000 0.00000 -0.00000
0.00000 0.00000 0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00000
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.317E-20; max= 52.592E-20
reduced coordinates (array xred) for 1 atoms
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 5.29177208590000 5.29177208590000 5.29177208590000
length scales= 20.000000000000 20.000000000000 20.000000000000 bohr
= 10.583544171800 10.583544171800 10.583544171800 angstroms
prteigrs : about to open file tnuc_4o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.48737 Average Vxc (hartree)= -0.01047
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.33577 -0.48857 -0.48797 -0.48737
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 6.68853983886457E+00
hartree : 2.40190709862919E+01
xc : -2.40108445366406E+00
Ewald energy : -4.53967596716905E+00
psp_core : 6.49520920517537E-03
local_psp : -6.06690657457469E+01
spherical_terms : 1.78984928471681E+00
nucl. magn. dipoles : -6.72015109137475E-09
total_energy : -3.51058708542216E+01
total_energy_eV : -9.55279327553811E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.59934686563412E+00
Ewald energy : -4.53967596716905E+00
psp_core : 6.49520920517537E-03
xc_dc : -2.33123985691224E+01
spherical_terms : -1.66094466491104E+00
total_energy_dc : -3.51058708576314E+01
total_energy_dc_eV : -9.55279327646595E+02
...
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 22119, }
cutoff_energies: {ecut: 15.0, pawecutdg: 30.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfddk: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 20.0000000 0.0000000 0.0000000 G(1)= 0.0500000 0.0000000 0.0000000
R(2)= 0.0000000 20.0000000 0.0000000 G(2)= 0.0000000 0.0500000 0.0000000
R(3)= 0.0000000 0.0000000 20.0000000 G(3)= 0.0000000 0.0000000 0.0500000
Unit cell volume ucvol= 8.0000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 72 72 72
ecut(hartree)= 15.000 => boxcut(ratio)= 2.06487
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 100 100 100
ecut(hartree)= 30.000 => boxcut(ratio)= 2.02789
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Ne.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Ne.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Ne.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.80173543
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.59080E-03 BB= 0.59080E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.60087216
mmax= 2001
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1766 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 2
2) idir= 2 ipert= 2
3) idir= 3 ipert= 2
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: -3, nstep: 10, nline: 4, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-20, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -0.71094796164554 -7.109E-01 2.420E-03 0.000E+00
ETOT 2 -0.71118392617385 -2.360E-04 1.544E-07 0.000E+00
ETOT 3 -0.71118395224979 -2.608E-08 8.177E-11 0.000E+00
ETOT 4 -0.71118395225745 -7.654E-12 5.444E-15 0.000E+00
ETOT 5 -0.71118395225744 1.110E-14 1.587E-18 0.000E+00
ETOT 6 -0.71118395225743 1.110E-15 5.920E-21 0.000E+00
At SCF step 6 max residual= 5.92E-21 < tolwfr= 1.00E-20 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.238E-22; max= 59.204E-22
dfpt_looppert : ek2= 1.5791367042E+00
f-sum rule ratio= 5.8925978001E-01
prteigrs : about to open file tnuc_4t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 1 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
0.00000 -0.00000 -0.00000 0.00000
Nine components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.89849430E-01 eigvalue= 2.15441498E-01 local= -3.97151583E-01 nclr dpl0= 1.55112932E-09
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -9.30521747E-01 Hartree= 0.00000000E+00 xc= 0.00000000E+00 nclr dpl1= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 1.23644413E-02 enl1= -3.01165993E-01
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -7.11183952E-01
11 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -9.53400825E-02
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.7111839523E+00 Ha. Also 2DEtotal= -0.193522995199E+02 eV
( non-var. 2DEtotal : -7.1118395233E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: -3, nstep: 10, nline: 4, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-20, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -0.71083084011559 -7.108E-01 2.039E-03 0.000E+00
ETOT 2 -0.71118389475843 -3.531E-04 1.283E-07 0.000E+00
ETOT 3 -0.71118392273506 -2.798E-08 7.224E-11 0.000E+00
ETOT 4 -0.71118392274817 -1.311E-11 5.470E-15 0.000E+00
ETOT 5 -0.71118392274817 -3.886E-15 1.384E-18 0.000E+00
ETOT 6 -0.71118392274817 -1.221E-15 5.842E-21 0.000E+00
At SCF step 6 max residual= 5.84E-21 < tolwfr= 1.00E-20 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.796E-22; max= 58.418E-22
dfpt_looppert : ek2= 1.5791367042E+00
f-sum rule ratio= 5.8925977980E-01
prteigrs : about to open file tnuc_4t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 1 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
0.00000 0.00000 0.00000 -0.00000
Nine components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.89849461E-01 eigvalue= 2.15441566E-01 local= -3.97151612E-01 nclr dpl0= 2.97669057E-09
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -9.30521747E-01 Hartree= 0.00000000E+00 xc= 0.00000000E+00 nclr dpl1= -1.51026680E-10
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 1.23644579E-02 enl1= -3.01166052E-01
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -7.11183923E-01
11 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -9.53400235E-02
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.7111839227E+00 Ha. Also 2DEtotal= -0.193522987170E+02 eV
( non-var. 2DEtotal : -7.1118392281E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: -3, nstep: 10, nline: 4, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-20, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -0.71083084008562 -7.108E-01 2.039E-03 0.000E+00
ETOT 2 -0.71118389472837 -3.531E-04 1.283E-07 0.000E+00
ETOT 3 -0.71118392270501 -2.798E-08 7.224E-11 0.000E+00
ETOT 4 -0.71118392271812 -1.311E-11 5.470E-15 0.000E+00
ETOT 5 -0.71118392271812 -2.331E-15 1.384E-18 0.000E+00
ETOT 6 -0.71118392271812 1.221E-15 5.842E-21 0.000E+00
At SCF step 6 max residual= 5.84E-21 < tolwfr= 1.00E-20 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.796E-22; max= 58.418E-22
dfpt_looppert : ek2= 1.5791367042E+00
f-sum rule ratio= 5.8925977976E-01
prteigrs : about to open file tnuc_4t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 1 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
0.00000 0.00000 -0.00000 -0.00000
Nine components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.89849461E-01 eigvalue= 2.15441566E-01 local= -3.97151612E-01 nclr dpl0= 2.97669057E-09
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -9.30521747E-01 Hartree= 0.00000000E+00 xc= 0.00000000E+00 nclr dpl1= -1.51026679E-10
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 1.23644579E-02 enl1= -3.01166052E-01
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -7.11183923E-01
11 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -9.53400235E-02
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.7111839227E+00 Ha. Also 2DEtotal= -0.193522987161E+02 eV
( non-var. 2DEtotal : -7.1118392278E-01 Ha)
====================================================
Orbital magnetic moment computed with DFPT derivative wavefunctions
Orbital magnetic moment, Cartesian directions :
-5.54934165E-04 6.32804335E-15 3.96209878E-15
Chern vector, Cartesian directions :
-2.52162344E-09 1.10132875E-17 6.94214825E-18
Orbital magnetic moment, term-by-term breakdown :
rho(1) CC : -7.36641032E-04 1.92418537E-14 3.66142802E-15
rho(1) VV1 : -8.41047062E-04 8.92325582E-15 2.17032237E-15
rho(1) VV2 : -4.33246562E-05 -5.86501708E-15 -5.65471902E-16
rho(0) NL : 8.85544311E-04 -9.95956230E-19 -1.31731841E-15
<L_R> terms : 6.41048406E-04 -1.59331971E-14 5.97365210E-17
<A0.An> terms : -1.19514131E-04 -3.78560728E-17 -4.65978176E-17
Lamb terms : -3.41000000E-04 0.00000000E+00 0.00000000E+00
Chern vector, term-by-term breakdown :
Ch CC : -6.11822881E-08 1.62195310E-17 8.28274368E-18
Ch vv1 : 5.86606647E-08 -5.20681568E-18 -1.34052666E-18
Ch vv2 : -1.01643954E-20 5.72183657E-22 -6.87742265E-23
Term-by-term breakdowns for each band :
band 1 of 4
Orbital magnetic moment : 6.48118372E-04 2.40948470E-15 1.14569806E-15
rho(1) CC : -4.71492195E-05 -2.95763025E-15 -1.85750820E-15
rho(1) VV1 : -4.17707722E-04 1.06867963E-14 3.98975470E-15
rho(1) VV2 : 2.14297299E-04 -5.41739829E-15 -2.28530763E-16
rho(0) NL : 9.09499374E-04 9.77169377E-17 -7.58017664E-16
<L_R> terms : -5.06864430E-25 1.57018535E-24 -2.54980424E-24
<A0.An> terms : -1.08213589E-05 1.50779245E-26 -1.96996481E-26
Chern vector : 1.63391074E-08 7.59436153E-19 4.05497753E-19
Ch CC : -1.36303438E-08 1.53580230E-18 9.59657246E-19
Ch VV1 : 6.15429189E-08 -1.57453790E-18 -5.87830047E-19
Ch VV2 : -3.15734677E-08 7.98171750E-19 3.36705535E-20
band 2 of 4
Orbital magnetic moment : 8.73620181E-01 1.29718290E-10 2.48667818E-11
rho(1) CC : 3.28970827E-01 4.82866116E-11 8.82036265E-12
rho(1) VV1 : -4.23339315E-04 -6.43995718E-14 -1.34426683E-14
rho(1) VV2 : -2.57621955E-04 -3.85398108E-14 -7.40680751E-15
rho(0) NL : 2.36628857E-02 3.55124355E-12 6.74654742E-13
<L_R> terms : 5.21710936E-01 7.79850000E-11 1.53929352E-11
<A0.An> terms : -4.35058283E-05 -1.62553930E-15 -3.21289857E-16
Chern vector : 1.08494760E-04 1.55565539E-14 2.78668871E-15
Ch CC : 3.77691306E-05 4.86511972E-15 6.21231792E-16
Ch VV1 : 4.39686377E-05 6.68863330E-15 1.39617511E-15
Ch VV2 : 2.67569913E-05 4.00280087E-15 7.69281813E-16
band 3 of 4
Orbital magnetic moment : -3.06067174E-05 -2.58713698E-10 -4.80247249E-11
rho(1) CC : -8.86813615E-06 -9.74717030E-11 -1.80981407E-11
rho(1) VV1 : -2.52385541E-11 6.26360313E-14 1.16232360E-14
rho(1) VV2 : 1.12975564E-26 3.80921920E-14 7.06986637E-15
rho(0) NL : -4.44625382E-25 -7.00746538E-12 -1.30109919E-12
<L_R> terms : -3.07084231E-23 -1.54335254E-10 -2.86441769E-11
<A0.An> terms : -2.17385560E-05 -3.82406870E-18 -1.15922348E-18
Chern vector : 1.44629652E-11 -3.21172753E-14 -5.96172263E-15
Ch CC : 9.21838253E-12 -1.11859062E-14 -2.07728775E-15
Ch VV1 : 5.24458263E-12 -1.30157948E-14 -2.41531354E-15
Ch VV2 : -2.34763717E-27 -7.91557423E-15 -1.46912134E-15
band 4 of 4
Orbital magnetic moment : -8.74451627E-01 1.28999326E-10 2.31607595E-11
rho(1) CC : -3.29651451E-01 4.92072909E-11 9.28329699E-12
rho(1) VV1 : 0.00000000E+00 0.00000000E+00 0.00000000E+00
rho(1) VV2 : 0.00000000E+00 0.00000000E+00 0.00000000E+00
rho(0) NL : -2.36868408E-02 3.45612312E-12 6.25885148E-13
<L_R> terms : -5.21069887E-01 7.63343208E-11 1.32513015E-11
<A0.An> terms : -4.34483875E-05 1.59150729E-15 2.75851263E-16
Chern vector : -1.08513635E-04 1.65709752E-14 3.18157057E-15
Ch CC : -3.78166917E-05 6.33547022E-15 1.46337904E-15
Ch VV1 : -4.39715252E-05 6.32352923E-15 1.01838574E-15
Ch VV2 : -2.67254179E-05 3.91197576E-15 6.99805784E-16
====================================================
================================================================================
---- first-order wavefunction calculations are completed ----
respfn : d/dk was computed, but no 2DTE, so no DDB output.
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 2.0000000000E+01 2.0000000000E+01 2.0000000000E+01 Bohr
amu 2.01797000E+01
ecut 1.50000000E+01 Hartree
etotal1 -3.5105870858E+01
etotal2 -7.1118392272E-01
fcart1 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
- fftalg 512
getwfk1 0
getwfk2 -1
iscf1 17
iscf2 -3
istwfk 1
ixc -101130
jdtset 1 2
kptopt 0
lambsig 3.41000000E-04
P mkmem 1
P mkqmem 1
P mk1mem 1
natom 1
nband 4
ndtset 2
ngfft 72 72 72
ngfftdg 100 100 100
nkpt 1
nstep1 25
nstep2 10
nsym 1
ntypat 1
nucdipmom 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
occ 2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 1
optforces 0
optstress 0
orbmag1 0
orbmag2 2
pawcpxocc 2
pawecutdg 3.00000000E+01 Hartree
prtpot1 0
prtpot2 1
rfddk1 0
rfddk2 1
spgroup 1
strten1 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
symmorphi 0
tolvrs1 1.00000000E-18
tolvrs2 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-20
typat 1
usexcnhat 0
useylm 1
xangst 5.2917720859E+00 5.2917720859E+00 5.2917720859E+00
xcart 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01
xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 10.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Orbital magnetism and chemical shielding in the projector augmented-wave formalism.
- J.W. Zwanziger, M. Torrent, and X. Gonze Phys. Rev. B 107, 165157 (2023).
- Comment: to be cited in case the computation of orbital magnetism is used, i.e. orbmag>0.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#zwanziger2023
-
- [2] Projector augmented-wave approach to density-functional perturbation theory.
- C. Audouze, F. Jollet, M. Torrent and X. Gonze, Phys. Rev. B 73, 235101 (2006).
- Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms
- at the density-functional perturbation theory level.
- C. Audouze, F. Jollet, M. Torrent and X. Gonze, Phys. Rev. B 78, 035105 (2008).
- Comment: to be cited in case the computation of response function with PAW, i.e. (rfphon=1 or rfelfd=1) and usepaw=1.
- Strong suggestion to cite these papers.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#audouze2006,
- and https://docs.abinit.org/theory/bibliography/#audouze2008
-
- [3] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [4] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [5] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [6] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [7] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 44.8 wall= 45.4
================================================================================
Calculation completed.
.Delivered 51 WARNINGs and 9 COMMENTs to log file.
+Overall time at end (sec) : cpu= 44.8 wall= 45.4
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