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.Version 10.2.2.7 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu9.1 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 : Wed 30 Oct 2024.
- ( at 09h06 )
- input file -> /tmp/abinit/chebfi-oracle_debug/Test_suite/paral_t34_MPI4/t34.abi
- output file -> t34_MPI4.abo
- root for input files -> t34_MPI4i
- root for output files -> t34_MPI4o
- inpspheads : Reading pseudopotential header in XML form from
- /cea/home/l2/baguetl/PROGRAM/abinit/chebfi-oracle/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/P.xml
- inpspheads : Reading pseudopotential header in XML form from
- /cea/home/l2/baguetl/PROGRAM/abinit/chebfi-oracle/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/Al.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 = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 8
mpw = 35 nfft = 4096 nkpt = 8
Pmy_natom= 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 13824
================================================================================
P This job should need less than 6.581 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.036 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 8
mpw = 35 nfft = 4096 nkpt = 8
Pmy_natom= 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 13824
================================================================================
P This job should need less than 6.581 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.036 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 3 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 8
mpw = 35 nfft = 4096 nkpt = 8
Pmy_natom= 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 13824
================================================================================
P This job should need less than 6.581 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.036 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 4 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 8
mpw = 35 nfft = 4096 nkpt = 8
Pmy_natom= 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 13824
================================================================================
P This job should need less than 6.581 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.036 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 5 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 8
mpw = 35 nfft = 4096 nkpt = 8
Pmy_natom= 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 13824
================================================================================
P This job should need less than 6.581 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.036 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 6 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 8
mpw = 35 nfft = 4096 nkpt = 8
Pmy_natom= 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 13824
================================================================================
P This job should need less than 6.581 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.036 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 7 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 7.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 8
mpw = 35 nfft = 4096 nkpt = 8
Pmy_natom= 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 13824
================================================================================
P This job should need less than 6.581 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.036 Mbytes ; DEN or POT disk file : 0.107 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 = 1
-
-outvars: echo values of preprocessed input variables --------
- iomode 1
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 3.09737620E+01 2.69815390E+01
bandpp 2
chebfi_oracle1 0
chebfi_oracle2 1
chebfi_oracle3 1
chebfi_oracle4 2
chebfi_oracle5 2
chebfi_oracle6 2
chebfi_oracle7 2
cprj_in_memory1 0
cprj_in_memory2 0
cprj_in_memory3 1
cprj_in_memory4 0
cprj_in_memory5 1
cprj_in_memory6 0
cprj_in_memory7 1
densfor_pred 6
ecut 5.00000000E+00 Hartree
- fftalg 512
istwfk 1 1 1 1 1 1 1 1
ixc -101130
jdtset 1 2 3 4 5 6 7
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptopt 3
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.41421356E+01
mdeg_filter 8
P mkmem 8
natom 2
nband 8
nbdbuf1 4
nbdbuf2 4
nbdbuf3 4
nbdbuf4 4
nbdbuf5 4
nbdbuf6 -101
nbdbuf7 -101
ndtset 7
ngfft 16 16 16
ngfftdg 24 24 24
nkpt 8
nline 8
- npband 4
nstep 15
nsym 1
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
optforces 1
oracle_factor1 1.0000000000E-01
oracle_factor2 1.0000000000E-01
oracle_factor3 1.0000000000E-01
oracle_factor4 5.0000000000E-02
oracle_factor5 5.0000000000E-02
oracle_factor6 5.0000000000E-02
oracle_factor7 5.0000000000E-02
oracle_min_occ1 1.0000000000E-04
oracle_min_occ2 1.0000000000E-04
oracle_min_occ3 1.0000000000E-04
oracle_min_occ4 1.0000000000E-04
oracle_min_occ5 1.0000000000E-04
oracle_min_occ6 1.0000000000E-03
oracle_min_occ7 1.0000000000E-03
paral_kgb 1
pawecutdg 1.00000000E+01 Hartree
prtden 0
prteig 0
prtwf 0
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 1
tolvrs 1.00000000E-20
tolwfr_diago 1.00000000E-15
typat 1 2
useylm 1
wfoptalg 111
wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
xangst 1.3335265656E+00 1.2938382750E+00 1.3097135913E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart 2.5200000000E+00 2.4450000000E+00 2.4750000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xred 2.4000000000E-01 2.5500000000E-01 2.4900000000E-01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
znucl 15.00000 13.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
chkinp: Checking input parameters for consistency, jdtset= 7.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 4, omp_nthreads: 1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 8, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 35, }
cutoff_energies: {ecut: 5.0, pawecutdg: 10.0, }
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: 1, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.0000000 5.0000000 G(1)= -0.1000000 0.1000000 0.1000000
R(2)= 5.0000000 0.0000000 5.0000000 G(2)= 0.1000000 -0.1000000 0.1000000
R(3)= 5.0000000 5.0000000 0.0000000 G(3)= 0.1000000 0.1000000 -0.1000000
Unit cell volume ucvol= 2.5000000E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.000 => boxcut(ratio)= 2.24794
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 6.316547 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 10.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 14.212230 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /cea/home/l2/baguetl/PROGRAM/abinit/chebfi-oracle/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/P.xml
- pspatm: opening atomic psp file /cea/home/l2/baguetl/PROGRAM/abinit/chebfi-oracle/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/P.xml
- pspatm : Reading pseudopotential header in XML form from /cea/home/l2/baguetl/PROGRAM/abinit/chebfi-oracle/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/P.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.90690075
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.40634E-03 BB= 0.60952E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.60765221
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 1773 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
- pspini: atom type 2 psp file is /cea/home/l2/baguetl/PROGRAM/abinit/chebfi-oracle/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/Al.xml
- pspatm: opening atomic psp file /cea/home/l2/baguetl/PROGRAM/abinit/chebfi-oracle/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/Al.xml
- pspatm : Reading pseudopotential header in XML form from /cea/home/l2/baguetl/PROGRAM/abinit/chebfi-oracle/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/Al.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.90363307
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.46377E-03 BB= 0.60291E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.60786206
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 1771 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
-2.65993774E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 33.875 33.843
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 15, nline: 8, wfoptalg: 111, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -8.7465032802264 -8.747E+00 2.856E-06 1.451E+00 7.113E-03 7.113E-03
ETOT 2 -8.7227863414963 2.372E-02 1.623E-09 1.861E-01 6.877E-04 7.800E-03
ETOT 3 -8.7214807076148 1.306E-03 3.981E-08 1.265E-02 4.226E-05 7.843E-03
ETOT 4 -8.7217969413401 -3.162E-04 2.959E-09 9.972E-04 4.628E-05 7.796E-03
ETOT 5 -8.7219026915772 -1.058E-04 7.281E-10 1.739E-05 1.174E-05 7.785E-03
ETOT 6 -8.7219049766795 -2.285E-06 7.389E-12 2.628E-07 2.161E-07 7.785E-03
ETOT 7 -8.7219049900586 -1.338E-08 3.509E-13 3.115E-08 6.109E-08 7.785E-03
ETOT 8 -8.7219049940434 -3.985E-09 1.682E-14 2.410E-09 3.410E-08 7.784E-03
ETOT 9 -8.7219049944286 -3.852E-10 7.694E-16 9.295E-11 2.909E-08 7.785E-03
ETOT 10 -8.7219049944340 -5.441E-12 8.984E-17 5.007E-12 1.222E-09 7.785E-03
ETOT 11 -8.7219049944337 3.428E-13 1.177E-17 2.283E-14 4.077E-10 7.785E-03
ETOT 12 -8.7219049944337 7.105E-15 8.193E-20 2.681E-15 3.761E-10 7.785E-03
ETOT 13 -8.7219049944337 2.487E-14 7.650E-22 5.367E-17 5.208E-11 7.785E-03
ETOT 14 -8.7219049944337 -5.329E-15 3.575E-23 4.613E-18 3.126E-11 7.785E-03
ETOT 15 -8.7219049944337 -1.776E-15 2.823E-24 1.083E-19 4.358E-12 7.785E-03
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.02910429E-04 sigma(3 2)= 1.75404114E-05
sigma(2 2)= -6.00639463E-04 sigma(3 1)= -5.15338774E-05
sigma(3 3)= -6.02738583E-04 sigma(2 1)= -2.25449274E-05
scprqt: WARNING -
nstep= 15 was not enough SCF cycles to converge;
density residual= 1.083E-19 exceeds tolvrs= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.0000000, 5.0000000, ]
- [ 5.0000000, 0.0000000, 5.0000000, ]
- [ 5.0000000, 5.0000000, 0.0000000, ]
lattice_lengths: [ 7.07107, 7.07107, 7.07107, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.5000000E+02
convergence: {deltae: -1.776E-15, res2: 1.083E-19, residm: 2.823E-24, diffor: 4.358E-12, }
etotal : -8.72190499E+00
entropy : 0.00000000E+00
fermie : 2.53959488E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.02910429E-04, -2.25449274E-05, -5.15338774E-05, ]
- [ -2.25449274E-05, -6.00639463E-04, 1.75404114E-05, ]
- [ -5.15338774E-05, 1.75404114E-05, -6.02738583E-04, ]
pressure_GPa: 1.7714E+01
xred :
- [ 2.4000E-01, 2.5500E-01, 2.4900E-01, P]
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -2.56720139E-03, 7.78450885E-03, 3.34988678E-03, ]
- [ 2.56720139E-03, -7.78450885E-03, -3.34988678E-03, ]
force_length_stats: {min: 8.85498969E-03, max: 8.85498969E-03, mean: 8.85498969E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.90690 2.68246148
2 1.90363 0.77420350
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.524738056926640
Compensation charge over fine fft grid = -0.524720184230852
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.36052 0.01008 -0.00007 -0.00003 0.00002 -0.00009 -0.00004 0.00003
0.01008 28.05725 -0.00011 -0.00004 0.00003 -0.00248 -0.00108 0.00083
-0.00007 -0.00011 0.26741 -0.00000 0.00000 0.01302 -0.00002 0.00003
-0.00003 -0.00004 -0.00000 0.26741 0.00001 -0.00002 0.01302 0.00007
0.00002 0.00003 0.00000 0.00001 0.26741 0.00003 0.00007 0.01302
-0.00009 -0.00248 0.01302 -0.00002 0.00003 17.66220 -0.00030 0.00042
-0.00004 -0.00108 -0.00002 0.01302 0.00007 -0.00030 17.66219 0.00107
0.00003 0.00083 0.00003 0.00007 0.01302 0.00042 0.00107 17.66218
Atom # 2
0.32629 -0.05739 0.00003 0.00001 -0.00001 -0.00024 -0.00010 0.00008
-0.05739 39.68611 -0.00018 -0.00008 0.00006 0.00698 0.00304 -0.00235
0.00003 -0.00018 0.07346 -0.00000 0.00000 -0.15662 0.00002 -0.00002
0.00001 -0.00008 -0.00000 0.07346 0.00001 0.00002 -0.15662 -0.00006
-0.00001 0.00006 0.00000 0.00001 0.07346 -0.00002 -0.00006 -0.15662
-0.00024 0.00698 -0.15662 0.00002 -0.00002 24.40602 -0.00183 0.00230
-0.00010 0.00304 0.00002 -0.15662 -0.00006 -0.00183 24.40618 0.00512
0.00008 -0.00235 -0.00002 -0.00006 -0.15662 0.00230 0.00512 24.40619
Augmentation waves occupancies Rhoij:
Atom # 1
1.50794 0.00728 -0.00593 -0.00262 0.00206 -0.00006 -0.00003 0.00002
0.00728 0.00004 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
-0.00593 -0.00001 1.31374 0.00020 -0.00021 0.00718 -0.00002 0.00002
-0.00262 -0.00000 0.00020 1.31382 -0.00031 -0.00002 0.00718 0.00005
0.00206 -0.00000 -0.00021 -0.00031 1.31383 0.00002 0.00005 0.00718
-0.00006 -0.00000 0.00718 -0.00002 0.00002 0.00004 -0.00000 0.00000
-0.00003 -0.00000 -0.00002 0.00718 0.00005 -0.00000 0.00004 0.00000
0.00002 0.00000 0.00002 0.00005 0.00718 0.00000 0.00000 0.00004
Atom # 2
1.03892 -0.00154 0.01727 0.00749 -0.00579 -0.00001 -0.00000 0.00000
-0.00154 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
0.01727 0.00000 0.99942 -0.01315 0.01656 -0.00073 0.00000 -0.00000
0.00749 -0.00000 -0.01315 1.00049 0.03683 0.00000 -0.00073 -0.00000
-0.00579 0.00000 0.01656 0.03683 1.00059 -0.00000 -0.00000 -0.00073
-0.00001 0.00000 -0.00073 0.00000 -0.00000 0.00000 -0.00000 0.00000
-0.00000 0.00000 0.00000 -0.00073 -0.00000 -0.00000 0.00000 0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00073 0.00000 0.00000 0.00000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.930E-26; max= 28.234E-25
reduced coordinates (array xred) for 2 atoms
0.240000000000 0.255000000000 0.249000000000
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 3.5569E-02; max dE/dt= 5.5266E-02; dE/dt below (all hartree)
1 -0.056077754323 -0.003943883782 -0.026236800634
2 0.055266201925 0.003882970029 0.025936273912
cartesian coordinates (angstrom) at end:
1 1.33352656564680 1.29383827500255 1.30971359126025
2 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00256720139451 0.00778450884912 0.00334988677563
2 0.00256720139451 -0.00778450884912 -0.00334988677563
frms,max,avg= 5.1124307E-03 7.7845088E-03 -2.251E-05 5.256E-05 2.860E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.13201079233581 0.40029550595976 0.17225808946335
2 0.13201079233581 -0.40029550595976 -0.17225808946335
frms,max,avg= 2.6289173E-01 4.0029551E-01 -1.157E-03 2.703E-03 1.471E-03 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
Fermi (or HOMO) energy (hartree) = 0.25396 Average Vxc (hartree)= -0.34016
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.19950 0.24708 0.24941 0.25396 0.39574 0.41682 0.41835 0.41935
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.88297384965990E+00
hartree : 9.47041924543021E-01
xc : -3.18572948859044E+00
Ewald energy : -8.99667321169082E+00
psp_core : -1.06397509684383E-01
local_psp : -2.96817232802406E+00
spherical_terms : 1.70505176909991E+00
total_energy : -8.72190499468687E+00
total_energy_eV : -2.37335104800876E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 6.63514810008939E-01
Ewald energy : -8.99667321169082E+00
psp_core : -1.06397509684383E-01
xc_dc : -3.61188808902490E-01
spherical_terms : 7.88397258350706E-02
total_energy_dc : -8.72190499443368E+00
total_energy_dc_eV : -2.37335104793986E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.02910429E-04 sigma(3 2)= 1.75404114E-05
sigma(2 2)= -6.00639463E-04 sigma(3 1)= -5.15338774E-05
sigma(3 3)= -6.02738583E-04 sigma(2 1)= -2.25449274E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.7714E+01 GPa]
- sigma(1 1)= -1.77382343E+01 sigma(3 2)= 5.16056633E-01
- sigma(2 2)= -1.76714201E+01 sigma(3 1)= -1.51617876E+00
- sigma(3 3)= -1.77331784E+01 sigma(2 1)= -6.63294554E-01
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 4, omp_nthreads: 1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 8, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 35, }
cutoff_energies: {ecut: 5.0, pawecutdg: 10.0, }
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: 1, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.0000000 5.0000000 G(1)= -0.1000000 0.1000000 0.1000000
R(2)= 5.0000000 0.0000000 5.0000000 G(2)= 0.1000000 -0.1000000 0.1000000
R(3)= 5.0000000 5.0000000 0.0000000 G(3)= 0.1000000 0.1000000 -0.1000000
Unit cell volume ucvol= 2.5000000E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.000 => boxcut(ratio)= 2.24794
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 6.316547 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 10.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 14.212230 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 33.875 33.843
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 17, nstep: 15, nline: 8, wfoptalg: 111, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -8.7465032802264 -8.747E+00 2.856E-06 1.451E+00 7.113E-03 7.113E-03
ETOT 2 -8.7227863414963 2.372E-02 1.623E-09 1.861E-01 6.877E-04 7.800E-03
ETOT 3 -8.7214807076148 1.306E-03 3.981E-08 1.265E-02 4.226E-05 7.843E-03
ETOT 4 -8.7217969413401 -3.162E-04 2.959E-09 9.972E-04 4.628E-05 7.796E-03
ETOT 5 -8.7219026915772 -1.058E-04 7.281E-10 1.739E-05 1.174E-05 7.785E-03
ETOT 6 -8.7219049766795 -2.285E-06 7.389E-12 2.628E-07 2.161E-07 7.785E-03
ETOT 7 -8.7219049900586 -1.338E-08 3.509E-13 3.115E-08 6.109E-08 7.785E-03
ETOT 8 -8.7219049940434 -3.985E-09 1.682E-14 2.410E-09 3.410E-08 7.784E-03
ETOT 9 -8.7219049944286 -3.852E-10 7.694E-16 9.295E-11 2.909E-08 7.785E-03
ETOT 10 -8.7219049944340 -5.439E-12 9.181E-17 5.066E-12 1.157E-09 7.785E-03
ETOT 11 -8.7219049944337 3.322E-13 1.379E-16 2.335E-14 2.241E-10 7.785E-03
ETOT 12 -8.7219049944337 1.421E-14 1.355E-16 2.790E-15 9.895E-10 7.785E-03
ETOT 13 -8.7219049944337 -1.599E-14 1.384E-16 7.872E-17 5.310E-10 7.785E-03
ETOT 14 -8.7219049944337 4.441E-14 1.376E-16 1.315E-17 3.718E-11 7.785E-03
ETOT 15 -8.7219049944337 -1.954E-14 1.371E-16 2.838E-19 2.676E-11 7.785E-03
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.02910512E-04 sigma(3 2)= 1.75404131E-05
sigma(2 2)= -6.00639545E-04 sigma(3 1)= -5.15338788E-05
sigma(3 3)= -6.02738666E-04 sigma(2 1)= -2.25449283E-05
scprqt: WARNING -
nstep= 15 was not enough SCF cycles to converge;
density residual= 2.838E-19 exceeds tolvrs= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.0000000, 5.0000000, ]
- [ 5.0000000, 0.0000000, 5.0000000, ]
- [ 5.0000000, 5.0000000, 0.0000000, ]
lattice_lengths: [ 7.07107, 7.07107, 7.07107, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.5000000E+02
convergence: {deltae: -1.954E-14, res2: 2.838E-19, residm: 1.371E-16, diffor: 2.676E-11, }
etotal : -8.72190499E+00
entropy : 0.00000000E+00
fermie : 2.53959491E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.02910512E-04, -2.25449283E-05, -5.15338788E-05, ]
- [ -2.25449283E-05, -6.00639545E-04, 1.75404131E-05, ]
- [ -5.15338788E-05, 1.75404131E-05, -6.02738666E-04, ]
pressure_GPa: 1.7714E+01
xred :
- [ 2.4000E-01, 2.5500E-01, 2.4900E-01, P]
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -2.56720114E-03, 7.78450703E-03, 3.34988612E-03, ]
- [ 2.56720114E-03, -7.78450703E-03, -3.34988612E-03, ]
force_length_stats: {min: 8.85498777E-03, max: 8.85498777E-03, mean: 8.85498777E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.90690 2.68246151
2 1.90363 0.77420350
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.524738061920506
Compensation charge over fine fft grid = -0.524720189122874
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.36052 0.01008 -0.00007 -0.00003 0.00002 -0.00009 -0.00004 0.00003
0.01008 28.05725 -0.00011 -0.00004 0.00003 -0.00248 -0.00108 0.00083
-0.00007 -0.00011 0.26741 -0.00000 0.00000 0.01302 -0.00002 0.00003
-0.00003 -0.00004 -0.00000 0.26741 0.00001 -0.00002 0.01302 0.00007
0.00002 0.00003 0.00000 0.00001 0.26741 0.00003 0.00007 0.01302
-0.00009 -0.00248 0.01302 -0.00002 0.00003 17.66220 -0.00030 0.00042
-0.00004 -0.00108 -0.00002 0.01302 0.00007 -0.00030 17.66219 0.00107
0.00003 0.00083 0.00003 0.00007 0.01302 0.00042 0.00107 17.66218
Atom # 2
0.32629 -0.05739 0.00003 0.00001 -0.00001 -0.00024 -0.00010 0.00008
-0.05739 39.68611 -0.00018 -0.00008 0.00006 0.00698 0.00304 -0.00235
0.00003 -0.00018 0.07346 -0.00000 0.00000 -0.15662 0.00002 -0.00002
0.00001 -0.00008 -0.00000 0.07346 0.00001 0.00002 -0.15662 -0.00006
-0.00001 0.00006 0.00000 0.00001 0.07346 -0.00002 -0.00006 -0.15662
-0.00024 0.00698 -0.15662 0.00002 -0.00002 24.40602 -0.00183 0.00230
-0.00010 0.00304 0.00002 -0.15662 -0.00006 -0.00183 24.40618 0.00512
0.00008 -0.00235 -0.00002 -0.00006 -0.15662 0.00230 0.00512 24.40619
Augmentation waves occupancies Rhoij:
Atom # 1
1.50794 0.00728 -0.00593 -0.00262 0.00206 -0.00006 -0.00003 0.00002
0.00728 0.00004 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
-0.00593 -0.00001 1.31374 0.00020 -0.00021 0.00718 -0.00002 0.00002
-0.00262 -0.00000 0.00020 1.31382 -0.00031 -0.00002 0.00718 0.00005
0.00206 -0.00000 -0.00021 -0.00031 1.31383 0.00002 0.00005 0.00718
-0.00006 -0.00000 0.00718 -0.00002 0.00002 0.00004 -0.00000 0.00000
-0.00003 -0.00000 -0.00002 0.00718 0.00005 -0.00000 0.00004 0.00000
0.00002 0.00000 0.00002 0.00005 0.00718 0.00000 0.00000 0.00004
Atom # 2
1.03892 -0.00154 0.01727 0.00749 -0.00579 -0.00001 -0.00000 0.00000
-0.00154 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
0.01727 0.00000 0.99942 -0.01315 0.01656 -0.00073 0.00000 -0.00000
0.00749 -0.00000 -0.01315 1.00049 0.03683 0.00000 -0.00073 -0.00000
-0.00579 0.00000 0.01656 0.03683 1.00059 -0.00000 -0.00000 -0.00073
-0.00001 0.00000 -0.00073 0.00000 -0.00000 0.00000 -0.00000 0.00000
-0.00000 0.00000 0.00000 -0.00073 -0.00000 -0.00000 0.00000 0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00073 0.00000 0.00000 0.00000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 76.863E-18; max= 13.706E-17
reduced coordinates (array xred) for 2 atoms
0.240000000000 0.255000000000 0.249000000000
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 3.5569E-02; max dE/dt= 5.5266E-02; dE/dt below (all hartree)
1 -0.056077729845 -0.003943880081 -0.026236785594
2 0.055266201686 0.003882969744 0.025936273338
cartesian coordinates (angstrom) at end:
1 1.33352656564680 1.29383827500255 1.30971359126025
2 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00256720113869 0.00778450703199 0.00334988612117
2 0.00256720113869 -0.00778450703199 -0.00334988612117
frms,max,avg= 5.1124296E-03 7.7845070E-03 -2.251E-05 5.256E-05 2.860E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.13201077918089 0.40029541251908 0.17225805580939
2 0.13201077918089 -0.40029541251908 -0.17225805580939
frms,max,avg= 2.6289168E-01 4.0029541E-01 -1.157E-03 2.703E-03 1.470E-03 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
Fermi (or HOMO) energy (hartree) = 0.25396 Average Vxc (hartree)= -0.34016
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.19950 0.24708 0.24941 0.25396 0.39574 0.41683 0.41837 0.41935
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 3.88297387184884E+00
hartree : 9.47041938272088E-01
xc : -3.18572949616602E+00
Ewald energy : -8.99667321169082E+00
psp_core : -1.06397509684383E-01
local_psp : -2.96817237103039E+00
spherical_terms : 1.70505178448375E+00
total_energy : -8.72190499396692E+00
total_energy_eV : -2.37335104781285E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 6.63514824019511E-01
Ewald energy : -8.99667321169082E+00
psp_core : -1.06397509684383E-01
xc_dc : -3.61188820677647E-01
spherical_terms : 7.88397235996425E-02
total_energy_dc : -8.72190499443369E+00
total_energy_dc_eV : -2.37335104793986E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.02910512E-04 sigma(3 2)= 1.75404131E-05
sigma(2 2)= -6.00639545E-04 sigma(3 1)= -5.15338788E-05
sigma(3 3)= -6.02738666E-04 sigma(2 1)= -2.25449283E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.7714E+01 GPa]
- sigma(1 1)= -1.77382367E+01 sigma(3 2)= 5.16056683E-01
- sigma(2 2)= -1.76714225E+01 sigma(3 1)= -1.51617880E+00
- sigma(3 3)= -1.77331808E+01 sigma(2 1)= -6.63294579E-01
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 4, omp_nthreads: 1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 8, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 35, }
cutoff_energies: {ecut: 5.0, pawecutdg: 10.0, }
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: 1, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.0000000 5.0000000 G(1)= -0.1000000 0.1000000 0.1000000
R(2)= 5.0000000 0.0000000 5.0000000 G(2)= 0.1000000 -0.1000000 0.1000000
R(3)= 5.0000000 5.0000000 0.0000000 G(3)= 0.1000000 0.1000000 -0.1000000
Unit cell volume ucvol= 2.5000000E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.000 => boxcut(ratio)= 2.24794
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 6.316547 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 10.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 14.212230 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 33.875 33.843
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 17, nstep: 15, nline: 8, wfoptalg: 111, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -8.7465032802264 -8.747E+00 2.856E-06 1.451E+00 7.113E-03 7.113E-03
ETOT 2 -8.7227863414963 2.372E-02 1.623E-09 1.861E-01 6.877E-04 7.800E-03
ETOT 3 -8.7214807076148 1.306E-03 3.981E-08 1.265E-02 4.226E-05 7.843E-03
ETOT 4 -8.7217969413401 -3.162E-04 2.959E-09 9.972E-04 4.628E-05 7.796E-03
ETOT 5 -8.7219026915772 -1.058E-04 7.281E-10 1.739E-05 1.174E-05 7.785E-03
ETOT 6 -8.7219049766795 -2.285E-06 7.389E-12 2.628E-07 2.161E-07 7.785E-03
ETOT 7 -8.7219049900586 -1.338E-08 3.509E-13 3.115E-08 6.109E-08 7.785E-03
ETOT 8 -8.7219049940434 -3.985E-09 1.682E-14 2.410E-09 3.410E-08 7.784E-03
ETOT 9 -8.7219049944286 -3.852E-10 7.694E-16 9.295E-11 2.909E-08 7.785E-03
ETOT 10 -8.7219049944340 -5.372E-12 9.181E-17 5.066E-12 1.157E-09 7.785E-03
ETOT 11 -8.7219049944337 3.215E-13 1.379E-16 2.335E-14 2.241E-10 7.785E-03
ETOT 12 -8.7219049944337 5.329E-15 1.355E-16 2.790E-15 9.895E-10 7.785E-03
ETOT 13 -8.7219049944337 -5.507E-14 1.384E-16 7.872E-17 5.311E-10 7.785E-03
ETOT 14 -8.7219049944337 3.375E-14 1.376E-16 1.315E-17 3.718E-11 7.785E-03
ETOT 15 -8.7219049944337 -2.132E-14 1.371E-16 2.836E-19 2.676E-11 7.785E-03
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.02910512E-04 sigma(3 2)= 1.75404131E-05
sigma(2 2)= -6.00639545E-04 sigma(3 1)= -5.15338788E-05
sigma(3 3)= -6.02738666E-04 sigma(2 1)= -2.25449283E-05
scprqt: WARNING -
nstep= 15 was not enough SCF cycles to converge;
density residual= 2.836E-19 exceeds tolvrs= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.0000000, 5.0000000, ]
- [ 5.0000000, 0.0000000, 5.0000000, ]
- [ 5.0000000, 5.0000000, 0.0000000, ]
lattice_lengths: [ 7.07107, 7.07107, 7.07107, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.5000000E+02
convergence: {deltae: -2.132E-14, res2: 2.836E-19, residm: 1.371E-16, diffor: 2.676E-11, }
etotal : -8.72190499E+00
entropy : 0.00000000E+00
fermie : 2.53959491E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.02910512E-04, -2.25449283E-05, -5.15338788E-05, ]
- [ -2.25449283E-05, -6.00639545E-04, 1.75404131E-05, ]
- [ -5.15338788E-05, 1.75404131E-05, -6.02738666E-04, ]
pressure_GPa: 1.7714E+01
xred :
- [ 2.4000E-01, 2.5500E-01, 2.4900E-01, P]
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -2.56720114E-03, 7.78450703E-03, 3.34988612E-03, ]
- [ 2.56720114E-03, -7.78450703E-03, -3.34988612E-03, ]
force_length_stats: {min: 8.85498777E-03, max: 8.85498777E-03, mean: 8.85498777E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.90690 2.68246151
2 1.90363 0.77420350
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.524738061920603
Compensation charge over fine fft grid = -0.524720189122861
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.36052 0.01008 -0.00007 -0.00003 0.00002 -0.00009 -0.00004 0.00003
0.01008 28.05725 -0.00011 -0.00004 0.00003 -0.00248 -0.00108 0.00083
-0.00007 -0.00011 0.26741 -0.00000 0.00000 0.01302 -0.00002 0.00003
-0.00003 -0.00004 -0.00000 0.26741 0.00001 -0.00002 0.01302 0.00007
0.00002 0.00003 0.00000 0.00001 0.26741 0.00003 0.00007 0.01302
-0.00009 -0.00248 0.01302 -0.00002 0.00003 17.66220 -0.00030 0.00042
-0.00004 -0.00108 -0.00002 0.01302 0.00007 -0.00030 17.66219 0.00107
0.00003 0.00083 0.00003 0.00007 0.01302 0.00042 0.00107 17.66218
Atom # 2
0.32629 -0.05739 0.00003 0.00001 -0.00001 -0.00024 -0.00010 0.00008
-0.05739 39.68611 -0.00018 -0.00008 0.00006 0.00698 0.00304 -0.00235
0.00003 -0.00018 0.07346 -0.00000 0.00000 -0.15662 0.00002 -0.00002
0.00001 -0.00008 -0.00000 0.07346 0.00001 0.00002 -0.15662 -0.00006
-0.00001 0.00006 0.00000 0.00001 0.07346 -0.00002 -0.00006 -0.15662
-0.00024 0.00698 -0.15662 0.00002 -0.00002 24.40602 -0.00183 0.00230
-0.00010 0.00304 0.00002 -0.15662 -0.00006 -0.00183 24.40618 0.00512
0.00008 -0.00235 -0.00002 -0.00006 -0.15662 0.00230 0.00512 24.40619
Augmentation waves occupancies Rhoij:
Atom # 1
1.50794 0.00728 -0.00593 -0.00262 0.00206 -0.00006 -0.00003 0.00002
0.00728 0.00004 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
-0.00593 -0.00001 1.31374 0.00020 -0.00021 0.00718 -0.00002 0.00002
-0.00262 -0.00000 0.00020 1.31382 -0.00031 -0.00002 0.00718 0.00005
0.00206 -0.00000 -0.00021 -0.00031 1.31383 0.00002 0.00005 0.00718
-0.00006 -0.00000 0.00718 -0.00002 0.00002 0.00004 -0.00000 0.00000
-0.00003 -0.00000 -0.00002 0.00718 0.00005 -0.00000 0.00004 0.00000
0.00002 0.00000 0.00002 0.00005 0.00718 0.00000 0.00000 0.00004
Atom # 2
1.03892 -0.00154 0.01727 0.00749 -0.00579 -0.00001 -0.00000 0.00000
-0.00154 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
0.01727 0.00000 0.99942 -0.01315 0.01656 -0.00073 0.00000 -0.00000
0.00749 -0.00000 -0.01315 1.00049 0.03683 0.00000 -0.00073 -0.00000
-0.00579 0.00000 0.01656 0.03683 1.00059 -0.00000 -0.00000 -0.00073
-0.00001 0.00000 -0.00073 0.00000 -0.00000 0.00000 -0.00000 0.00000
-0.00000 0.00000 0.00000 -0.00073 -0.00000 -0.00000 0.00000 0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00073 0.00000 0.00000 0.00000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 76.863E-18; max= 13.706E-17
reduced coordinates (array xred) for 2 atoms
0.240000000000 0.255000000000 0.249000000000
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 3.5569E-02; max dE/dt= 5.5266E-02; dE/dt below (all hartree)
1 -0.056077729845 -0.003943880081 -0.026236785594
2 0.055266201686 0.003882969744 0.025936273338
cartesian coordinates (angstrom) at end:
1 1.33352656564680 1.29383827500255 1.30971359126025
2 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00256720113869 0.00778450703198 0.00334988612117
2 0.00256720113869 -0.00778450703198 -0.00334988612117
frms,max,avg= 5.1124296E-03 7.7845070E-03 -2.251E-05 5.256E-05 2.860E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.13201077918089 0.40029541251903 0.17225805580945
2 0.13201077918089 -0.40029541251903 -0.17225805580945
frms,max,avg= 2.6289168E-01 4.0029541E-01 -1.157E-03 2.703E-03 1.470E-03 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
Fermi (or HOMO) energy (hartree) = 0.25396 Average Vxc (hartree)= -0.34016
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.19950 0.24708 0.24941 0.25396 0.39574 0.41683 0.41837 0.41935
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 3.88297387184840E+00
hartree : 9.47041938272254E-01
xc : -3.18572949616610E+00
Ewald energy : -8.99667321169082E+00
psp_core : -1.06397509684383E-01
local_psp : -2.96817237103049E+00
spherical_terms : 1.70505178448369E+00
total_energy : -8.72190499396745E+00
total_energy_eV : -2.37335104781299E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 6.63514824019402E-01
Ewald energy : -8.99667321169082E+00
psp_core : -1.06397509684383E-01
xc_dc : -3.61188820677819E-01
spherical_terms : 7.88397235998940E-02
total_energy_dc : -8.72190499443372E+00
total_energy_dc_eV : -2.37335104793987E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.02910512E-04 sigma(3 2)= 1.75404131E-05
sigma(2 2)= -6.00639545E-04 sigma(3 1)= -5.15338788E-05
sigma(3 3)= -6.02738666E-04 sigma(2 1)= -2.25449283E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.7714E+01 GPa]
- sigma(1 1)= -1.77382367E+01 sigma(3 2)= 5.16056683E-01
- sigma(2 2)= -1.76714225E+01 sigma(3 1)= -1.51617880E+00
- sigma(3 3)= -1.77331808E+01 sigma(2 1)= -6.63294579E-01
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 4, omp_nthreads: 1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 8, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 35, }
cutoff_energies: {ecut: 5.0, pawecutdg: 10.0, }
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: 1, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.0000000 5.0000000 G(1)= -0.1000000 0.1000000 0.1000000
R(2)= 5.0000000 0.0000000 5.0000000 G(2)= 0.1000000 -0.1000000 0.1000000
R(3)= 5.0000000 5.0000000 0.0000000 G(3)= 0.1000000 0.1000000 -0.1000000
Unit cell volume ucvol= 2.5000000E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.000 => boxcut(ratio)= 2.24794
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 6.316547 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 10.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 14.212230 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 33.875 33.843
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 17, nstep: 15, nline: 8, wfoptalg: 111, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -8.7464697565759 -8.746E+00 1.654E-05 1.455E+00 7.020E-03 7.020E-03
ETOT 2 -8.7227585813966 2.371E-02 4.241E-06 1.872E-01 5.586E-04 7.578E-03
ETOT 3 -8.7214643237529 1.294E-03 1.874E-06 1.275E-02 1.629E-04 7.741E-03
ETOT 4 -8.7218042953234 -3.400E-04 2.503E-07 9.064E-04 1.045E-04 7.775E-03
ETOT 5 -8.7219013060346 -9.701E-05 1.145E-08 2.969E-05 3.631E-05 7.790E-03
ETOT 6 -8.7219049548874 -3.649E-06 4.875E-10 3.637E-06 6.352E-06 7.783E-03
ETOT 7 -8.7219049881069 -3.322E-08 6.513E-11 5.318E-08 1.415E-06 7.785E-03
ETOT 8 -8.7219049938497 -5.743E-09 4.484E-12 8.723E-09 3.013E-07 7.784E-03
ETOT 9 -8.7219049943960 -5.463E-10 4.519E-13 9.956E-10 2.375E-07 7.785E-03
ETOT 10 -8.7219049944326 -3.668E-11 3.626E-14 2.760E-11 4.128E-08 7.785E-03
ETOT 11 -8.7219049944340 -1.366E-12 2.459E-15 4.424E-12 5.935E-09 7.785E-03
ETOT 12 -8.7219049944338 2.043E-13 2.440E-16 1.808E-13 3.552E-09 7.785E-03
ETOT 13 -8.7219049944337 1.315E-13 2.407E-16 1.181E-14 2.422E-10 7.785E-03
ETOT 14 -8.7219049944337 -3.553E-15 2.776E-16 8.761E-16 1.153E-10 7.785E-03
ETOT 15 -8.7219049944336 7.638E-14 2.878E-16 9.025E-17 5.962E-11 7.785E-03
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.02910544E-04 sigma(3 2)= 1.75404167E-05
sigma(2 2)= -6.00639571E-04 sigma(3 1)= -5.15338843E-05
sigma(3 3)= -6.02738692E-04 sigma(2 1)= -2.25449312E-05
scprqt: WARNING -
nstep= 15 was not enough SCF cycles to converge;
density residual= 9.025E-17 exceeds tolvrs= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.0000000, 5.0000000, ]
- [ 5.0000000, 0.0000000, 5.0000000, ]
- [ 5.0000000, 5.0000000, 0.0000000, ]
lattice_lengths: [ 7.07107, 7.07107, 7.07107, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.5000000E+02
convergence: {deltae: 7.638E-14, res2: 9.025E-17, residm: 2.878E-16, diffor: 5.962E-11, }
etotal : -8.72190499E+00
entropy : 0.00000000E+00
fermie : 2.53959492E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.02910544E-04, -2.25449312E-05, -5.15338843E-05, ]
- [ -2.25449312E-05, -6.00639571E-04, 1.75404167E-05, ]
- [ -5.15338843E-05, 1.75404167E-05, -6.02738692E-04, ]
pressure_GPa: 1.7714E+01
xred :
- [ 2.4000E-01, 2.5500E-01, 2.4900E-01, P]
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -2.56720120E-03, 7.78450897E-03, 3.34988671E-03, ]
- [ 2.56720120E-03, -7.78450897E-03, -3.34988671E-03, ]
force_length_stats: {min: 8.85498972E-03, max: 8.85498972E-03, mean: 8.85498972E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.90690 2.68246153
2 1.90363 0.77420349
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.524738063135458
Compensation charge over fine fft grid = -0.524720190245113
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.36052 0.01008 -0.00007 -0.00003 0.00002 -0.00009 -0.00004 0.00003
0.01008 28.05725 -0.00011 -0.00004 0.00003 -0.00248 -0.00108 0.00083
-0.00007 -0.00011 0.26741 -0.00000 0.00000 0.01302 -0.00002 0.00003
-0.00003 -0.00004 -0.00000 0.26741 0.00001 -0.00002 0.01302 0.00007
0.00002 0.00003 0.00000 0.00001 0.26741 0.00003 0.00007 0.01302
-0.00009 -0.00248 0.01302 -0.00002 0.00003 17.66220 -0.00030 0.00042
-0.00004 -0.00108 -0.00002 0.01302 0.00007 -0.00030 17.66219 0.00107
0.00003 0.00083 0.00003 0.00007 0.01302 0.00042 0.00107 17.66218
Atom # 2
0.32629 -0.05739 0.00003 0.00001 -0.00001 -0.00024 -0.00010 0.00008
-0.05739 39.68611 -0.00018 -0.00008 0.00006 0.00698 0.00304 -0.00235
0.00003 -0.00018 0.07346 -0.00000 0.00000 -0.15662 0.00002 -0.00002
0.00001 -0.00008 -0.00000 0.07346 0.00001 0.00002 -0.15662 -0.00006
-0.00001 0.00006 0.00000 0.00001 0.07346 -0.00002 -0.00006 -0.15662
-0.00024 0.00698 -0.15662 0.00002 -0.00002 24.40602 -0.00183 0.00230
-0.00010 0.00304 0.00002 -0.15662 -0.00006 -0.00183 24.40618 0.00512
0.00008 -0.00235 -0.00002 -0.00006 -0.15662 0.00230 0.00512 24.40619
Augmentation waves occupancies Rhoij:
Atom # 1
1.50794 0.00728 -0.00593 -0.00262 0.00206 -0.00006 -0.00003 0.00002
0.00728 0.00004 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
-0.00593 -0.00001 1.31374 0.00020 -0.00021 0.00718 -0.00002 0.00002
-0.00262 -0.00000 0.00020 1.31382 -0.00031 -0.00002 0.00718 0.00005
0.00206 -0.00000 -0.00021 -0.00031 1.31383 0.00002 0.00005 0.00718
-0.00006 -0.00000 0.00718 -0.00002 0.00002 0.00004 -0.00000 0.00000
-0.00003 -0.00000 -0.00002 0.00718 0.00005 -0.00000 0.00004 0.00000
0.00002 0.00000 0.00002 0.00005 0.00718 0.00000 0.00000 0.00004
Atom # 2
1.03892 -0.00154 0.01727 0.00749 -0.00579 -0.00001 -0.00000 0.00000
-0.00154 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
0.01727 0.00000 0.99942 -0.01315 0.01656 -0.00073 0.00000 -0.00000
0.00749 -0.00000 -0.01315 1.00049 0.03683 0.00000 -0.00073 -0.00000
-0.00579 0.00000 0.01656 0.03683 1.00059 -0.00000 -0.00000 -0.00073
-0.00001 0.00000 -0.00073 0.00000 -0.00000 0.00000 -0.00000 0.00000
-0.00000 0.00000 0.00000 -0.00073 -0.00000 -0.00000 0.00000 0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00073 0.00000 0.00000 0.00000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 91.629E-18; max= 28.782E-17
reduced coordinates (array xred) for 2 atoms
0.240000000000 0.255000000000 0.249000000000
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 3.5569E-02; max dE/dt= 5.5266E-02; dE/dt below (all hartree)
1 -0.056077755190 -0.003943884830 -0.026236804326
2 0.055266201633 0.003882970337 0.025936273384
cartesian coordinates (angstrom) at end:
1 1.33352656564680 1.29383827500255 1.30971359126025
2 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00256720119730 0.00778450896836 0.00334988671399
2 0.00256720119730 -0.00778450896836 -0.00334988671399
frms,max,avg= 5.1124307E-03 7.7845090E-03 -2.251E-05 5.256E-05 2.860E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.13201078219475 0.40029551209163 0.17225808629379
2 0.13201078219475 -0.40029551209163 -0.17225808629379
frms,max,avg= 2.6289173E-01 4.0029551E-01 -1.157E-03 2.703E-03 1.471E-03 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
Fermi (or HOMO) energy (hartree) = 0.25396 Average Vxc (hartree)= -0.34016
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.19950 0.24708 0.24941 0.25396 0.39574 0.41687 0.41844 0.41948
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 3.88297388924978E+00
hartree : 9.47041948920349E-01
xc : -3.18572950055315E+00
Ewald energy : -8.99667321169082E+00
psp_core : -1.06397509684383E-01
local_psp : -2.96817238320372E+00
spherical_terms : 1.70505178376871E+00
total_energy : -8.72190498319324E+00
total_energy_eV : -2.37335104488118E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 6.63514834116214E-01
Ewald energy : -8.99667321169082E+00
psp_core : -1.06397509684383E-01
xc_dc : -3.61188829717790E-01
spherical_terms : 7.88397225431802E-02
total_energy_dc : -8.72190499443359E+00
total_energy_dc_eV : -2.37335104793984E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.02910544E-04 sigma(3 2)= 1.75404167E-05
sigma(2 2)= -6.00639571E-04 sigma(3 1)= -5.15338843E-05
sigma(3 3)= -6.02738692E-04 sigma(2 1)= -2.25449312E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.7714E+01 GPa]
- sigma(1 1)= -1.77382376E+01 sigma(3 2)= 5.16056788E-01
- sigma(2 2)= -1.76714233E+01 sigma(3 1)= -1.51617897E+00
- sigma(3 3)= -1.77331816E+01 sigma(2 1)= -6.63294664E-01
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 4, omp_nthreads: 1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 8, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 35, }
cutoff_energies: {ecut: 5.0, pawecutdg: 10.0, }
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: 1, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.0000000 5.0000000 G(1)= -0.1000000 0.1000000 0.1000000
R(2)= 5.0000000 0.0000000 5.0000000 G(2)= 0.1000000 -0.1000000 0.1000000
R(3)= 5.0000000 5.0000000 0.0000000 G(3)= 0.1000000 0.1000000 -0.1000000
Unit cell volume ucvol= 2.5000000E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.000 => boxcut(ratio)= 2.24794
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 6.316547 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 10.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 14.212230 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 33.875 33.843
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 17, nstep: 15, nline: 8, wfoptalg: 111, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -8.7464697565759 -8.746E+00 1.654E-05 1.455E+00 7.020E-03 7.020E-03
ETOT 2 -8.7227585813966 2.371E-02 4.241E-06 1.872E-01 5.586E-04 7.578E-03
ETOT 3 -8.7214643237529 1.294E-03 1.874E-06 1.275E-02 1.629E-04 7.741E-03
ETOT 4 -8.7218042953234 -3.400E-04 2.503E-07 9.064E-04 1.045E-04 7.775E-03
ETOT 5 -8.7219013060346 -9.701E-05 1.145E-08 2.969E-05 3.631E-05 7.790E-03
ETOT 6 -8.7219049548874 -3.649E-06 4.875E-10 3.637E-06 6.352E-06 7.783E-03
ETOT 7 -8.7219049881069 -3.322E-08 6.513E-11 5.318E-08 1.415E-06 7.785E-03
ETOT 8 -8.7219049938497 -5.743E-09 4.484E-12 8.723E-09 3.013E-07 7.784E-03
ETOT 9 -8.7219049943960 -5.463E-10 4.519E-13 9.956E-10 2.375E-07 7.785E-03
ETOT 10 -8.7219049944327 -3.667E-11 3.626E-14 2.760E-11 4.128E-08 7.785E-03
ETOT 11 -8.7219049944339 -1.274E-12 2.459E-15 4.424E-12 5.935E-09 7.785E-03
ETOT 12 -8.7219049944338 1.652E-13 2.440E-16 1.808E-13 3.552E-09 7.785E-03
ETOT 13 -8.7219049944336 1.279E-13 2.407E-16 1.181E-14 2.422E-10 7.785E-03
ETOT 14 -8.7219049944337 -5.507E-14 2.776E-16 8.761E-16 1.153E-10 7.785E-03
ETOT 15 -8.7219049944336 1.172E-13 2.878E-16 9.025E-17 5.962E-11 7.785E-03
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.02910544E-04 sigma(3 2)= 1.75404167E-05
sigma(2 2)= -6.00639571E-04 sigma(3 1)= -5.15338843E-05
sigma(3 3)= -6.02738692E-04 sigma(2 1)= -2.25449312E-05
scprqt: WARNING -
nstep= 15 was not enough SCF cycles to converge;
density residual= 9.025E-17 exceeds tolvrs= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.0000000, 5.0000000, ]
- [ 5.0000000, 0.0000000, 5.0000000, ]
- [ 5.0000000, 5.0000000, 0.0000000, ]
lattice_lengths: [ 7.07107, 7.07107, 7.07107, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.5000000E+02
convergence: {deltae: 1.172E-13, res2: 9.025E-17, residm: 2.878E-16, diffor: 5.962E-11, }
etotal : -8.72190499E+00
entropy : 0.00000000E+00
fermie : 2.53959492E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.02910544E-04, -2.25449312E-05, -5.15338843E-05, ]
- [ -2.25449312E-05, -6.00639571E-04, 1.75404167E-05, ]
- [ -5.15338843E-05, 1.75404167E-05, -6.02738692E-04, ]
pressure_GPa: 1.7714E+01
xred :
- [ 2.4000E-01, 2.5500E-01, 2.4900E-01, P]
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -2.56720120E-03, 7.78450897E-03, 3.34988671E-03, ]
- [ 2.56720120E-03, -7.78450897E-03, -3.34988671E-03, ]
force_length_stats: {min: 8.85498972E-03, max: 8.85498972E-03, mean: 8.85498972E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.90690 2.68246153
2 1.90363 0.77420349
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.524738063135453
Compensation charge over fine fft grid = -0.524720190245094
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.36052 0.01008 -0.00007 -0.00003 0.00002 -0.00009 -0.00004 0.00003
0.01008 28.05725 -0.00011 -0.00004 0.00003 -0.00248 -0.00108 0.00083
-0.00007 -0.00011 0.26741 -0.00000 0.00000 0.01302 -0.00002 0.00003
-0.00003 -0.00004 -0.00000 0.26741 0.00001 -0.00002 0.01302 0.00007
0.00002 0.00003 0.00000 0.00001 0.26741 0.00003 0.00007 0.01302
-0.00009 -0.00248 0.01302 -0.00002 0.00003 17.66220 -0.00030 0.00042
-0.00004 -0.00108 -0.00002 0.01302 0.00007 -0.00030 17.66219 0.00107
0.00003 0.00083 0.00003 0.00007 0.01302 0.00042 0.00107 17.66218
Atom # 2
0.32629 -0.05739 0.00003 0.00001 -0.00001 -0.00024 -0.00010 0.00008
-0.05739 39.68611 -0.00018 -0.00008 0.00006 0.00698 0.00304 -0.00235
0.00003 -0.00018 0.07346 -0.00000 0.00000 -0.15662 0.00002 -0.00002
0.00001 -0.00008 -0.00000 0.07346 0.00001 0.00002 -0.15662 -0.00006
-0.00001 0.00006 0.00000 0.00001 0.07346 -0.00002 -0.00006 -0.15662
-0.00024 0.00698 -0.15662 0.00002 -0.00002 24.40602 -0.00183 0.00230
-0.00010 0.00304 0.00002 -0.15662 -0.00006 -0.00183 24.40618 0.00512
0.00008 -0.00235 -0.00002 -0.00006 -0.15662 0.00230 0.00512 24.40619
Augmentation waves occupancies Rhoij:
Atom # 1
1.50794 0.00728 -0.00593 -0.00262 0.00206 -0.00006 -0.00003 0.00002
0.00728 0.00004 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
-0.00593 -0.00001 1.31374 0.00020 -0.00021 0.00718 -0.00002 0.00002
-0.00262 -0.00000 0.00020 1.31382 -0.00031 -0.00002 0.00718 0.00005
0.00206 -0.00000 -0.00021 -0.00031 1.31383 0.00002 0.00005 0.00718
-0.00006 -0.00000 0.00718 -0.00002 0.00002 0.00004 -0.00000 0.00000
-0.00003 -0.00000 -0.00002 0.00718 0.00005 -0.00000 0.00004 0.00000
0.00002 0.00000 0.00002 0.00005 0.00718 0.00000 0.00000 0.00004
Atom # 2
1.03892 -0.00154 0.01727 0.00749 -0.00579 -0.00001 -0.00000 0.00000
-0.00154 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
0.01727 0.00000 0.99942 -0.01315 0.01656 -0.00073 0.00000 -0.00000
0.00749 -0.00000 -0.01315 1.00049 0.03683 0.00000 -0.00073 -0.00000
-0.00579 0.00000 0.01656 0.03683 1.00059 -0.00000 -0.00000 -0.00073
-0.00001 0.00000 -0.00073 0.00000 -0.00000 0.00000 -0.00000 0.00000
-0.00000 0.00000 0.00000 -0.00073 -0.00000 -0.00000 0.00000 0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00073 0.00000 0.00000 0.00000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 91.629E-18; max= 28.782E-17
reduced coordinates (array xred) for 2 atoms
0.240000000000 0.255000000000 0.249000000000
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 3.5569E-02; max dE/dt= 5.5266E-02; dE/dt below (all hartree)
1 -0.056077755190 -0.003943884830 -0.026236804326
2 0.055266201633 0.003882970337 0.025936273384
cartesian coordinates (angstrom) at end:
1 1.33352656564680 1.29383827500255 1.30971359126025
2 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00256720119730 0.00778450896836 0.00334988671399
2 0.00256720119730 -0.00778450896836 -0.00334988671399
frms,max,avg= 5.1124307E-03 7.7845090E-03 -2.251E-05 5.256E-05 2.860E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.13201078219477 0.40029551209163 0.17225808629380
2 0.13201078219477 -0.40029551209163 -0.17225808629380
frms,max,avg= 2.6289173E-01 4.0029551E-01 -1.157E-03 2.703E-03 1.471E-03 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
Fermi (or HOMO) energy (hartree) = 0.25396 Average Vxc (hartree)= -0.34016
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.19950 0.24708 0.24941 0.25396 0.39574 0.41687 0.41844 0.41948
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 5, }
comment : Components of total free energy in Hartree
kinetic : 3.88297388924967E+00
hartree : 9.47041948920302E-01
xc : -3.18572950055313E+00
Ewald energy : -8.99667321169082E+00
psp_core : -1.06397509684383E-01
local_psp : -2.96817238320364E+00
spherical_terms : 1.70505178376868E+00
total_energy : -8.72190498319331E+00
total_energy_eV : -2.37335104488120E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 6.63514834115987E-01
Ewald energy : -8.99667321169082E+00
psp_core : -1.06397509684383E-01
xc_dc : -3.61188829717739E-01
spherical_terms : 7.88397225433717E-02
total_energy_dc : -8.72190499443358E+00
total_energy_dc_eV : -2.37335104793983E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.02910544E-04 sigma(3 2)= 1.75404167E-05
sigma(2 2)= -6.00639571E-04 sigma(3 1)= -5.15338843E-05
sigma(3 3)= -6.02738692E-04 sigma(2 1)= -2.25449312E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.7714E+01 GPa]
- sigma(1 1)= -1.77382376E+01 sigma(3 2)= 5.16056788E-01
- sigma(2 2)= -1.76714233E+01 sigma(3 1)= -1.51617897E+00
- sigma(3 3)= -1.77331816E+01 sigma(2 1)= -6.63294664E-01
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 4, omp_nthreads: 1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 2, nkpt: 8, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 35, }
cutoff_energies: {ecut: 5.0, pawecutdg: 10.0, }
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: 1, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.0000000 5.0000000 G(1)= -0.1000000 0.1000000 0.1000000
R(2)= 5.0000000 0.0000000 5.0000000 G(2)= 0.1000000 -0.1000000 0.1000000
R(3)= 5.0000000 5.0000000 0.0000000 G(3)= 0.1000000 0.1000000 -0.1000000
Unit cell volume ucvol= 2.5000000E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.000 => boxcut(ratio)= 2.24794
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 6.316547 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 10.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 14.212230 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 33.875 33.843
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 17, nstep: 15, nline: 8, wfoptalg: 111, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -8.7464697565759 -8.746E+00 3.309E-05 1.455E+00 7.020E-03 7.020E-03
ETOT 2 -8.7227585813966 2.371E-02 8.482E-06 1.872E-01 5.586E-04 7.578E-03
ETOT 3 -8.7214643237529 1.294E-03 3.747E-06 1.275E-02 1.629E-04 7.741E-03
ETOT 4 -8.7218042953234 -3.400E-04 5.005E-07 9.064E-04 1.045E-04 7.775E-03
ETOT 5 -8.7219013060346 -9.701E-05 2.290E-08 2.969E-05 3.631E-05 7.790E-03
ETOT 6 -8.7219049548874 -3.649E-06 9.749E-10 3.637E-06 6.352E-06 7.783E-03
ETOT 7 -8.7219049881069 -3.322E-08 1.303E-10 5.318E-08 1.415E-06 7.785E-03
ETOT 8 -8.7219049938497 -5.743E-09 8.968E-12 8.723E-09 3.013E-07 7.784E-03
ETOT 9 -8.7219049943960 -5.463E-10 9.039E-13 9.956E-10 2.375E-07 7.785E-03
ETOT 10 -8.7219049944326 -3.668E-11 7.252E-14 2.760E-11 4.128E-08 7.785E-03
ETOT 11 -8.7219049944340 -1.366E-12 4.919E-15 4.424E-12 5.935E-09 7.785E-03
ETOT 12 -8.7219049944338 2.043E-13 4.881E-16 1.808E-13 3.552E-09 7.785E-03
ETOT 13 -8.7219049944337 1.315E-13 4.814E-16 1.181E-14 2.422E-10 7.785E-03
ETOT 14 -8.7219049944337 -3.553E-15 5.552E-16 8.761E-16 1.153E-10 7.785E-03
ETOT 15 -8.7219049944336 7.638E-14 5.756E-16 9.025E-17 5.962E-11 7.785E-03
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.02910544E-04 sigma(3 2)= 1.75404167E-05
sigma(2 2)= -6.00639571E-04 sigma(3 1)= -5.15338843E-05
sigma(3 3)= -6.02738692E-04 sigma(2 1)= -2.25449312E-05
scprqt: WARNING -
nstep= 15 was not enough SCF cycles to converge;
density residual= 9.025E-17 exceeds tolvrs= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.0000000, 5.0000000, ]
- [ 5.0000000, 0.0000000, 5.0000000, ]
- [ 5.0000000, 5.0000000, 0.0000000, ]
lattice_lengths: [ 7.07107, 7.07107, 7.07107, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.5000000E+02
convergence: {deltae: 7.638E-14, res2: 9.025E-17, residm: 5.756E-16, diffor: 5.962E-11, }
etotal : -8.72190499E+00
entropy : 0.00000000E+00
fermie : 2.53959492E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.02910544E-04, -2.25449312E-05, -5.15338843E-05, ]
- [ -2.25449312E-05, -6.00639571E-04, 1.75404167E-05, ]
- [ -5.15338843E-05, 1.75404167E-05, -6.02738692E-04, ]
pressure_GPa: 1.7714E+01
xred :
- [ 2.4000E-01, 2.5500E-01, 2.4900E-01, P]
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -2.56720120E-03, 7.78450897E-03, 3.34988671E-03, ]
- [ 2.56720120E-03, -7.78450897E-03, -3.34988671E-03, ]
force_length_stats: {min: 8.85498972E-03, max: 8.85498972E-03, mean: 8.85498972E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.90690 2.68246153
2 1.90363 0.77420349
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.524738063135458
Compensation charge over fine fft grid = -0.524720190245113
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.36052 0.01008 -0.00007 -0.00003 0.00002 -0.00009 -0.00004 0.00003
0.01008 28.05725 -0.00011 -0.00004 0.00003 -0.00248 -0.00108 0.00083
-0.00007 -0.00011 0.26741 -0.00000 0.00000 0.01302 -0.00002 0.00003
-0.00003 -0.00004 -0.00000 0.26741 0.00001 -0.00002 0.01302 0.00007
0.00002 0.00003 0.00000 0.00001 0.26741 0.00003 0.00007 0.01302
-0.00009 -0.00248 0.01302 -0.00002 0.00003 17.66220 -0.00030 0.00042
-0.00004 -0.00108 -0.00002 0.01302 0.00007 -0.00030 17.66219 0.00107
0.00003 0.00083 0.00003 0.00007 0.01302 0.00042 0.00107 17.66218
Atom # 2
0.32629 -0.05739 0.00003 0.00001 -0.00001 -0.00024 -0.00010 0.00008
-0.05739 39.68611 -0.00018 -0.00008 0.00006 0.00698 0.00304 -0.00235
0.00003 -0.00018 0.07346 -0.00000 0.00000 -0.15662 0.00002 -0.00002
0.00001 -0.00008 -0.00000 0.07346 0.00001 0.00002 -0.15662 -0.00006
-0.00001 0.00006 0.00000 0.00001 0.07346 -0.00002 -0.00006 -0.15662
-0.00024 0.00698 -0.15662 0.00002 -0.00002 24.40602 -0.00183 0.00230
-0.00010 0.00304 0.00002 -0.15662 -0.00006 -0.00183 24.40618 0.00512
0.00008 -0.00235 -0.00002 -0.00006 -0.15662 0.00230 0.00512 24.40619
Augmentation waves occupancies Rhoij:
Atom # 1
1.50794 0.00728 -0.00593 -0.00262 0.00206 -0.00006 -0.00003 0.00002
0.00728 0.00004 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
-0.00593 -0.00001 1.31374 0.00020 -0.00021 0.00718 -0.00002 0.00002
-0.00262 -0.00000 0.00020 1.31382 -0.00031 -0.00002 0.00718 0.00005
0.00206 -0.00000 -0.00021 -0.00031 1.31383 0.00002 0.00005 0.00718
-0.00006 -0.00000 0.00718 -0.00002 0.00002 0.00004 -0.00000 0.00000
-0.00003 -0.00000 -0.00002 0.00718 0.00005 -0.00000 0.00004 0.00000
0.00002 0.00000 0.00002 0.00005 0.00718 0.00000 0.00000 0.00004
Atom # 2
1.03892 -0.00154 0.01727 0.00749 -0.00579 -0.00001 -0.00000 0.00000
-0.00154 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
0.01727 0.00000 0.99942 -0.01315 0.01656 -0.00073 0.00000 -0.00000
0.00749 -0.00000 -0.01315 1.00049 0.03683 0.00000 -0.00073 -0.00000
-0.00579 0.00000 0.01656 0.03683 1.00059 -0.00000 -0.00000 -0.00073
-0.00001 0.00000 -0.00073 0.00000 -0.00000 0.00000 -0.00000 0.00000
-0.00000 0.00000 0.00000 -0.00073 -0.00000 -0.00000 0.00000 0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00073 0.00000 0.00000 0.00000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.627E-06; max= 29.646E-05
reduced coordinates (array xred) for 2 atoms
0.240000000000 0.255000000000 0.249000000000
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 3.5569E-02; max dE/dt= 5.5266E-02; dE/dt below (all hartree)
1 -0.056077755190 -0.003943884830 -0.026236804326
2 0.055266201633 0.003882970337 0.025936273384
cartesian coordinates (angstrom) at end:
1 1.33352656564680 1.29383827500255 1.30971359126025
2 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00256720119730 0.00778450896836 0.00334988671399
2 0.00256720119730 -0.00778450896836 -0.00334988671399
frms,max,avg= 5.1124307E-03 7.7845090E-03 -2.251E-05 5.256E-05 2.860E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.13201078219475 0.40029551209163 0.17225808629379
2 0.13201078219475 -0.40029551209163 -0.17225808629379
frms,max,avg= 2.6289173E-01 4.0029551E-01 -1.157E-03 2.703E-03 1.471E-03 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
Fermi (or HOMO) energy (hartree) = 0.25396 Average Vxc (hartree)= -0.34016
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.19950 0.24708 0.24941 0.25396 0.39574 0.41687 0.41844 0.41948
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 6, }
comment : Components of total free energy in Hartree
kinetic : 3.88297388924978E+00
hartree : 9.47041948920349E-01
xc : -3.18572950055315E+00
Ewald energy : -8.99667321169082E+00
psp_core : -1.06397509684383E-01
local_psp : -2.96817238320372E+00
spherical_terms : 1.70505178376871E+00
total_energy : -8.72190498319324E+00
total_energy_eV : -2.37335104488118E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 6.63514834116214E-01
Ewald energy : -8.99667321169082E+00
psp_core : -1.06397509684383E-01
xc_dc : -3.61188829717790E-01
spherical_terms : 7.88397225431802E-02
total_energy_dc : -8.72190499443359E+00
total_energy_dc_eV : -2.37335104793984E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.02910544E-04 sigma(3 2)= 1.75404167E-05
sigma(2 2)= -6.00639571E-04 sigma(3 1)= -5.15338843E-05
sigma(3 3)= -6.02738692E-04 sigma(2 1)= -2.25449312E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.7714E+01 GPa]
- sigma(1 1)= -1.77382376E+01 sigma(3 2)= 5.16056788E-01
- sigma(2 2)= -1.76714233E+01 sigma(3 1)= -1.51617897E+00
- sigma(3 3)= -1.77331816E+01 sigma(2 1)= -6.63294664E-01
================================================================================
== DATASET 7 ==================================================================
- mpi_nproc: 4, omp_nthreads: 1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 7, }
dimensions: {natom: 2, nkpt: 8, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 35, }
cutoff_energies: {ecut: 5.0, pawecutdg: 10.0, }
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: 1, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.0000000 5.0000000 G(1)= -0.1000000 0.1000000 0.1000000
R(2)= 5.0000000 0.0000000 5.0000000 G(2)= 0.1000000 -0.1000000 0.1000000
R(3)= 5.0000000 5.0000000 0.0000000 G(3)= 0.1000000 0.1000000 -0.1000000
Unit cell volume ucvol= 2.5000000E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.000 => boxcut(ratio)= 2.24794
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 6.316547 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 10.000 => boxcut(ratio)= 2.38430
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 14.212230 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 33.875 33.843
================================================================================
--- !BeginCycle
iteration_state: {dtset: 7, }
solver: {iscf: 17, nstep: 15, nline: 8, wfoptalg: 111, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -8.7464697565759 -8.746E+00 3.309E-05 1.455E+00 7.020E-03 7.020E-03
ETOT 2 -8.7227585813966 2.371E-02 8.482E-06 1.872E-01 5.586E-04 7.578E-03
ETOT 3 -8.7214643237529 1.294E-03 3.747E-06 1.275E-02 1.629E-04 7.741E-03
ETOT 4 -8.7218042953234 -3.400E-04 5.005E-07 9.064E-04 1.045E-04 7.775E-03
ETOT 5 -8.7219013060346 -9.701E-05 2.290E-08 2.969E-05 3.631E-05 7.790E-03
ETOT 6 -8.7219049548874 -3.649E-06 9.749E-10 3.637E-06 6.352E-06 7.783E-03
ETOT 7 -8.7219049881069 -3.322E-08 1.303E-10 5.318E-08 1.415E-06 7.785E-03
ETOT 8 -8.7219049938497 -5.743E-09 8.968E-12 8.723E-09 3.013E-07 7.784E-03
ETOT 9 -8.7219049943960 -5.463E-10 9.039E-13 9.956E-10 2.375E-07 7.785E-03
ETOT 10 -8.7219049944327 -3.667E-11 7.252E-14 2.760E-11 4.128E-08 7.785E-03
ETOT 11 -8.7219049944339 -1.274E-12 4.919E-15 4.424E-12 5.935E-09 7.785E-03
ETOT 12 -8.7219049944338 1.652E-13 4.881E-16 1.808E-13 3.552E-09 7.785E-03
ETOT 13 -8.7219049944336 1.279E-13 4.814E-16 1.181E-14 2.422E-10 7.785E-03
ETOT 14 -8.7219049944337 -5.507E-14 5.552E-16 8.761E-16 1.153E-10 7.785E-03
ETOT 15 -8.7219049944336 1.172E-13 5.756E-16 9.025E-17 5.962E-11 7.785E-03
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.02910544E-04 sigma(3 2)= 1.75404167E-05
sigma(2 2)= -6.00639571E-04 sigma(3 1)= -5.15338843E-05
sigma(3 3)= -6.02738692E-04 sigma(2 1)= -2.25449312E-05
scprqt: WARNING -
nstep= 15 was not enough SCF cycles to converge;
density residual= 9.025E-17 exceeds tolvrs= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 7, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.0000000, 5.0000000, ]
- [ 5.0000000, 0.0000000, 5.0000000, ]
- [ 5.0000000, 5.0000000, 0.0000000, ]
lattice_lengths: [ 7.07107, 7.07107, 7.07107, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.5000000E+02
convergence: {deltae: 1.172E-13, res2: 9.025E-17, residm: 5.756E-16, diffor: 5.962E-11, }
etotal : -8.72190499E+00
entropy : 0.00000000E+00
fermie : 2.53959492E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.02910544E-04, -2.25449312E-05, -5.15338843E-05, ]
- [ -2.25449312E-05, -6.00639571E-04, 1.75404167E-05, ]
- [ -5.15338843E-05, 1.75404167E-05, -6.02738692E-04, ]
pressure_GPa: 1.7714E+01
xred :
- [ 2.4000E-01, 2.5500E-01, 2.4900E-01, P]
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -2.56720120E-03, 7.78450897E-03, 3.34988671E-03, ]
- [ 2.56720120E-03, -7.78450897E-03, -3.34988671E-03, ]
force_length_stats: {min: 8.85498972E-03, max: 8.85498972E-03, mean: 8.85498972E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.90690 2.68246153
2 1.90363 0.77420349
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.524738063135453
Compensation charge over fine fft grid = -0.524720190245094
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.36052 0.01008 -0.00007 -0.00003 0.00002 -0.00009 -0.00004 0.00003
0.01008 28.05725 -0.00011 -0.00004 0.00003 -0.00248 -0.00108 0.00083
-0.00007 -0.00011 0.26741 -0.00000 0.00000 0.01302 -0.00002 0.00003
-0.00003 -0.00004 -0.00000 0.26741 0.00001 -0.00002 0.01302 0.00007
0.00002 0.00003 0.00000 0.00001 0.26741 0.00003 0.00007 0.01302
-0.00009 -0.00248 0.01302 -0.00002 0.00003 17.66220 -0.00030 0.00042
-0.00004 -0.00108 -0.00002 0.01302 0.00007 -0.00030 17.66219 0.00107
0.00003 0.00083 0.00003 0.00007 0.01302 0.00042 0.00107 17.66218
Atom # 2
0.32629 -0.05739 0.00003 0.00001 -0.00001 -0.00024 -0.00010 0.00008
-0.05739 39.68611 -0.00018 -0.00008 0.00006 0.00698 0.00304 -0.00235
0.00003 -0.00018 0.07346 -0.00000 0.00000 -0.15662 0.00002 -0.00002
0.00001 -0.00008 -0.00000 0.07346 0.00001 0.00002 -0.15662 -0.00006
-0.00001 0.00006 0.00000 0.00001 0.07346 -0.00002 -0.00006 -0.15662
-0.00024 0.00698 -0.15662 0.00002 -0.00002 24.40602 -0.00183 0.00230
-0.00010 0.00304 0.00002 -0.15662 -0.00006 -0.00183 24.40618 0.00512
0.00008 -0.00235 -0.00002 -0.00006 -0.15662 0.00230 0.00512 24.40619
Augmentation waves occupancies Rhoij:
Atom # 1
1.50794 0.00728 -0.00593 -0.00262 0.00206 -0.00006 -0.00003 0.00002
0.00728 0.00004 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
-0.00593 -0.00001 1.31374 0.00020 -0.00021 0.00718 -0.00002 0.00002
-0.00262 -0.00000 0.00020 1.31382 -0.00031 -0.00002 0.00718 0.00005
0.00206 -0.00000 -0.00021 -0.00031 1.31383 0.00002 0.00005 0.00718
-0.00006 -0.00000 0.00718 -0.00002 0.00002 0.00004 -0.00000 0.00000
-0.00003 -0.00000 -0.00002 0.00718 0.00005 -0.00000 0.00004 0.00000
0.00002 0.00000 0.00002 0.00005 0.00718 0.00000 0.00000 0.00004
Atom # 2
1.03892 -0.00154 0.01727 0.00749 -0.00579 -0.00001 -0.00000 0.00000
-0.00154 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
0.01727 0.00000 0.99942 -0.01315 0.01656 -0.00073 0.00000 -0.00000
0.00749 -0.00000 -0.01315 1.00049 0.03683 0.00000 -0.00073 -0.00000
-0.00579 0.00000 0.01656 0.03683 1.00059 -0.00000 -0.00000 -0.00073
-0.00001 0.00000 -0.00073 0.00000 -0.00000 0.00000 -0.00000 0.00000
-0.00000 0.00000 0.00000 -0.00073 -0.00000 -0.00000 0.00000 0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00073 0.00000 0.00000 0.00000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.627E-06; max= 29.646E-05
reduced coordinates (array xred) for 2 atoms
0.240000000000 0.255000000000 0.249000000000
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 3.5569E-02; max dE/dt= 5.5266E-02; dE/dt below (all hartree)
1 -0.056077755190 -0.003943884830 -0.026236804326
2 0.055266201633 0.003882970337 0.025936273384
cartesian coordinates (angstrom) at end:
1 1.33352656564680 1.29383827500255 1.30971359126025
2 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00256720119730 0.00778450896836 0.00334988671399
2 0.00256720119730 -0.00778450896836 -0.00334988671399
frms,max,avg= 5.1124307E-03 7.7845090E-03 -2.251E-05 5.256E-05 2.860E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.13201078219477 0.40029551209163 0.17225808629380
2 0.13201078219477 -0.40029551209163 -0.17225808629380
frms,max,avg= 2.6289173E-01 4.0029551E-01 -1.157E-03 2.703E-03 1.471E-03 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
Fermi (or HOMO) energy (hartree) = 0.25396 Average Vxc (hartree)= -0.34016
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.19950 0.24708 0.24941 0.25396 0.39574 0.41687 0.41844 0.41948
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 7, }
comment : Components of total free energy in Hartree
kinetic : 3.88297388924967E+00
hartree : 9.47041948920302E-01
xc : -3.18572950055313E+00
Ewald energy : -8.99667321169082E+00
psp_core : -1.06397509684383E-01
local_psp : -2.96817238320364E+00
spherical_terms : 1.70505178376868E+00
total_energy : -8.72190498319331E+00
total_energy_eV : -2.37335104488120E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 7, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 6.63514834115987E-01
Ewald energy : -8.99667321169082E+00
psp_core : -1.06397509684383E-01
xc_dc : -3.61188829717739E-01
spherical_terms : 7.88397225433717E-02
total_energy_dc : -8.72190499443358E+00
total_energy_dc_eV : -2.37335104793983E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.02910544E-04 sigma(3 2)= 1.75404167E-05
sigma(2 2)= -6.00639571E-04 sigma(3 1)= -5.15338843E-05
sigma(3 3)= -6.02738692E-04 sigma(2 1)= -2.25449312E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.7714E+01 GPa]
- sigma(1 1)= -1.77382376E+01 sigma(3 2)= 5.16056788E-01
- sigma(2 2)= -1.76714233E+01 sigma(3 1)= -1.51617897E+00
- sigma(3 3)= -1.77331816E+01 sigma(2 1)= -6.63294664E-01
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
- iomode 1
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 3.09737620E+01 2.69815390E+01
bandpp 2
chebfi_oracle1 0
chebfi_oracle2 1
chebfi_oracle3 1
chebfi_oracle4 2
chebfi_oracle5 2
chebfi_oracle6 2
chebfi_oracle7 2
cprj_in_memory1 0
cprj_in_memory2 0
cprj_in_memory3 1
cprj_in_memory4 0
cprj_in_memory5 1
cprj_in_memory6 0
cprj_in_memory7 1
densfor_pred 6
ecut 5.00000000E+00 Hartree
etotal1 -8.7219049944E+00
etotal2 -8.7219049944E+00
etotal3 -8.7219049944E+00
etotal4 -8.7219049944E+00
etotal5 -8.7219049944E+00
etotal6 -8.7219049944E+00
etotal7 -8.7219049944E+00
fcart1 -2.5672013945E-03 7.7845088491E-03 3.3498867756E-03
2.5672013945E-03 -7.7845088491E-03 -3.3498867756E-03
fcart2 -2.5672011387E-03 7.7845070320E-03 3.3498861212E-03
2.5672011387E-03 -7.7845070320E-03 -3.3498861212E-03
fcart3 -2.5672011387E-03 7.7845070320E-03 3.3498861212E-03
2.5672011387E-03 -7.7845070320E-03 -3.3498861212E-03
fcart4 -2.5672011973E-03 7.7845089684E-03 3.3498867140E-03
2.5672011973E-03 -7.7845089684E-03 -3.3498867140E-03
fcart5 -2.5672011973E-03 7.7845089684E-03 3.3498867140E-03
2.5672011973E-03 -7.7845089684E-03 -3.3498867140E-03
fcart6 -2.5672011973E-03 7.7845089684E-03 3.3498867140E-03
2.5672011973E-03 -7.7845089684E-03 -3.3498867140E-03
fcart7 -2.5672011973E-03 7.7845089684E-03 3.3498867140E-03
2.5672011973E-03 -7.7845089684E-03 -3.3498867140E-03
- fftalg 512
istwfk 1 1 1 1 1 1 1 1
ixc -101130
jdtset 1 2 3 4 5 6 7
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptopt 3
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.41421356E+01
mdeg_filter 8
P mkmem 8
natom 2
nband 8
nbdbuf1 4
nbdbuf2 4
nbdbuf3 4
nbdbuf4 4
nbdbuf5 4
nbdbuf6 -101
nbdbuf7 -101
ndtset 7
ngfft 16 16 16
ngfftdg 24 24 24
nkpt 8
nline 8
- npband 4
nstep 15
nsym 1
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
optforces 1
oracle_factor1 1.0000000000E-01
oracle_factor2 1.0000000000E-01
oracle_factor3 1.0000000000E-01
oracle_factor4 5.0000000000E-02
oracle_factor5 5.0000000000E-02
oracle_factor6 5.0000000000E-02
oracle_factor7 5.0000000000E-02
oracle_min_occ1 1.0000000000E-04
oracle_min_occ2 1.0000000000E-04
oracle_min_occ3 1.0000000000E-04
oracle_min_occ4 1.0000000000E-04
oracle_min_occ5 1.0000000000E-04
oracle_min_occ6 1.0000000000E-03
oracle_min_occ7 1.0000000000E-03
paral_kgb 1
pawecutdg 1.00000000E+01 Hartree
prtden 0
prteig 0
prtwf 0
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 1
strten1 -6.0291042918E-04 -6.0063946261E-04 -6.0273858330E-04
1.7540411388E-05 -5.1533877418E-05 -2.2544927444E-05
strten2 -6.0291051166E-04 -6.0063954510E-04 -6.0273866597E-04
1.7540413077E-05 -5.1533878773E-05 -2.2544928306E-05
strten3 -6.0291051166E-04 -6.0063954510E-04 -6.0273866597E-04
1.7540413077E-05 -5.1533878773E-05 -2.2544928306E-05
strten4 -6.0291054372E-04 -6.0063957104E-04 -6.0273869248E-04
1.7540416670E-05 -5.1533884311E-05 -2.2544931177E-05
strten5 -6.0291054372E-04 -6.0063957104E-04 -6.0273869248E-04
1.7540416670E-05 -5.1533884311E-05 -2.2544931177E-05
strten6 -6.0291054372E-04 -6.0063957104E-04 -6.0273869248E-04
1.7540416670E-05 -5.1533884311E-05 -2.2544931177E-05
strten7 -6.0291054372E-04 -6.0063957104E-04 -6.0273869248E-04
1.7540416670E-05 -5.1533884311E-05 -2.2544931177E-05
tolvrs 1.00000000E-20
tolwfr_diago 1.00000000E-15
typat 1 2
useylm 1
wfoptalg 111
wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
xangst 1.3335265656E+00 1.2938382750E+00 1.3097135913E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart 2.5200000000E+00 2.4450000000E+00 2.4750000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xred 2.4000000000E-01 2.5500000000E-01 2.4900000000E-01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
znucl 15.00000 13.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
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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] Parallel eigensolvers in plane-wave Density Functional Theory
- A. Levitt and M. Torrent, Computer Phys. Comm. 187, 98-105 (2015).
- Comment: in case Chebyshev Filtering algorithm is used (wfoptalg=1/111).
- Strong suggestion to cite this paper in your publications.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#levitt2015
-
- [2] 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
-
- [3] 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
-
- [4] 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
-
- [5] 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
-
- [6] 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
-
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