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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h13 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v7_t81/t81.abi
- output file -> t81.abo
- root for input files -> t81i
- root for output files -> t81o
DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 13
lnmax = 5 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 29
mpw = 153 nfft = 4096 nkpt = 29
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 13824
================================================================================
P This job should need less than 5.038 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.273 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 13
lnmax = 5 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 11 mffmem = 1 mkmem = 2
mpw = 150 nfft = 4096 nkpt = 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 13824
================================================================================
P This job should need less than 3.598 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.052 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3 (RF).
intxc = 0 iscf = 7 lmnmax = 13 lnmax = 5
mgfft = 16 mpssoang = 3 mqgrid = 3001 natom = 2
nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 1 ntypat = 1 occopt = 1
xclevel = 1
- mband = 11 mffmem = 1 mkmem = 2
- mkqmem = 2 mk1mem = 2 mpw = 150
nfft = 4096 nkpt = 2
================================================================================
P This job should need less than 1.868 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.052 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 4 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4 (RF).
intxc = 0 iscf = 7 lmnmax = 13 lnmax = 5
mgfft = 16 mpssoang = 3 mqgrid = 3001 natom = 2
nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 1 ntypat = 1 occopt = 1
xclevel = 1
- mband = 11 mffmem = 1 mkmem = 2
- mkqmem = 2 mk1mem = 2 mpw = 150
nfft = 4096 nkpt = 2
================================================================================
P This job should need less than 1.868 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.052 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0263106673E+01 1.0263106673E+01 1.0263106673E+01 Bohr
amu 2.80855000E+01
ecut 5.00000000E+00 Hartree
- fftalg 512
getden1 0
getden2 1
getden3 1
getden4 1
getwfk1 0
getwfk2 0
getwfk3 2
getwfk4 2
iscf1 17
iscf2 -2
iscf3 7
iscf4 7
istwfk1 2 0 0 0 3 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
7 0 0 0 0 0 0 0 0
istwfk2 2 0
istwfk3 1 0
istwfk4 1 0
ixc 7
jdtset 1 2 3 4
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 1.25000000E-01
5.00000000E-01 2.50000000E-01 1.25000000E-01
-3.75000000E-01 2.50000000E-01 1.25000000E-01
5.00000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-2.50000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
kptopt1 1
kptopt2 0
kptopt3 0
kptopt4 0
kptrlatt 8 0 0 0 8 0 0 0 8
kptrlen1 5.80568986E+01
kptrlen2 3.00000000E+01
kptrlen3 3.00000000E+01
kptrlen4 3.00000000E+01
P mkmem1 29
P mkmem2 2
P mkmem3 2
P mkmem4 2
P mkqmem1 29
P mkqmem2 2
P mkqmem3 2
P mkqmem4 2
P mk1mem1 29
P mk1mem2 2
P mk1mem3 2
P mk1mem4 2
natom 2
nband1 4
nband2 11
nband3 11
nband4 11
nbdbuf1 0
nbdbuf2 2
nbdbuf3 0
nbdbuf4 0
ndtset 4
ngfft 16 16 16
ngfftdg 24 24 24
nkpt1 29
nkpt2 2
nkpt3 2
nkpt4 2
nstep 100
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 0
optdriver3 1
optdriver4 1
pawecutdg 1.00000000E+01 Hartree
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
rfelfd1 0
rfelfd2 0
rfelfd3 2
rfelfd4 2
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
shiftk1 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk2 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk3 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk4 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 227
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolvrs1 1.00000000E-18
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolvrs4 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-22
tolwfr3 1.00000000E-22
tolwfr4 1.00000000E-22
typat 1 1
useylm 1
wtk1 0.00195 0.01563 0.01563 0.01563 0.00781 0.01172
0.04688 0.04688 0.04688 0.04688 0.04688 0.02344
0.01172 0.04688 0.04688 0.04688 0.02344 0.01172
0.04688 0.02344 0.00586 0.04688 0.09375 0.04688
0.04688 0.09375 0.04688 0.02344 0.01172
wtk2 1.00000 1.00000
wtk3 0.50000 0.50000
wtk4 0.50000 0.50000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3577505352E+00 1.3577505352E+00 1.3577505352E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5657766683E+00 2.5657766683E+00 2.5657766683E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
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.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 29, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 153, }
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: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1315533 5.1315533 G(1)= -0.0974364 0.0974364 0.0974364
R(2)= 5.1315533 0.0000000 5.1315533 G(2)= 0.0974364 -0.0974364 0.0974364
R(3)= 5.1315533 5.1315533 0.0000000 G(3)= 0.0974364 0.0974364 -0.0974364
Unit cell volume ucvol= 2.7025674E+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)= 2.19031
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 10.000 => boxcut(ratio)= 2.32318
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= 13.492877 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si-LDA.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si-LDA.paw
- Paw atomic data for element Si - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.1.1
- 14.00000 4.00000 20070412 znucl, zion, pspdat
7 7 2 0 1398 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 5 (lmn_size= 13), orbitals= 0 0 1 1 2
Spheres core radius: rc_sph= 2.00437498
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1398 , AA= 0.43309E-03 BB= 0.60633E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1393 , AA= 0.43309E-03 BB= 0.60633E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1508 , AA= 0.43309E-03 BB= 0.60633E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1658 , AA= 0.43309E-03 BB= 0.60633E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
5.68697669E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 144.783 144.750
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 100, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.0405453571882 -8.041E+00 1.327E-02 1.646E+00
ETOT 2 -8.0286442762100 1.190E-02 9.881E-07 2.548E-01
ETOT 3 -8.0255034566916 3.141E-03 6.766E-06 3.774E-03
ETOT 4 -8.0255374852404 -3.403E-05 2.247E-08 1.012E-04
ETOT 5 -8.0255345545497 2.931E-06 6.480E-09 7.991E-06
ETOT 6 -8.0255346289897 -7.444E-08 5.910E-10 3.343E-08
ETOT 7 -8.0255346296810 -6.913E-10 1.578E-12 5.115E-10
ETOT 8 -8.0255346296850 -4.007E-12 2.549E-14 1.112E-10
ETOT 9 -8.0255346296838 1.219E-12 2.579E-15 5.273E-13
ETOT 10 -8.0255346296838 2.309E-14 2.042E-17 1.317E-15
ETOT 11 -8.0255346296837 1.421E-14 1.915E-19 2.362E-16
ETOT 12 -8.0255346296837 8.882E-15 3.119E-21 1.198E-18
ETOT 13 -8.0255346296837 3.730E-14 8.915E-24 7.986E-20
At SCF step 13 nres2 = 7.99E-20 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.24484942E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.24484942E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.24484942E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1315533, 5.1315533, ]
- [ 5.1315533, 0.0000000, 5.1315533, ]
- [ 5.1315533, 5.1315533, 0.0000000, ]
lattice_lengths: [ 7.25711, 7.25711, 7.25711, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7025674E+02
convergence: {deltae: 3.730E-14, res2: 7.986E-20, residm: 8.915E-24, diffor: null, }
etotal : -8.02553463E+00
entropy : 0.00000000E+00
fermie : 1.96909125E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.24484942E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.24484942E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.24484942E-05, ]
pressure_GPa: -2.1315E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00437 1.77583302
2 2.00437 1.77583302
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.236110569087938
Compensation charge over fine fft grid = -0.236113458559824
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.46696 -1.46040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-1.46040 3.55320 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 ...
0.00000 0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 0.00031 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 0.00031 0.00000 0.00000 ...
0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00086 ...
0.00000 0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 -0.00086 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 -0.00086 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00031 0.00000 0.00000 -0.00086 0.00000 -0.01192 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00031 0.00000 0.00000 -0.00086 0.00000 -0.01192 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01193 0.00000 ...
0.00000 0.00000 0.00031 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01192 ...
... only 12 components have been written...
Atom # 2
0.46696 -1.46040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-1.46040 3.55320 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 ...
0.00000 0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 -0.00031 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 -0.00031 0.00000 0.00000 ...
0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 0.00000 0.00000 0.00000 0.00000 0.00086 ...
0.00000 0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 0.00086 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 0.00086 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00031 0.00000 0.00000 0.00086 0.00000 -0.01192 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00031 0.00000 0.00000 0.00086 0.00000 -0.01192 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01193 0.00000 ...
0.00000 0.00000 -0.00031 0.00000 0.00000 0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01192 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
1.44777 -0.01972 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.01972 0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.09266 0.00000 0.00000 0.00874 0.00000 0.00000 0.00000 0.00000 0.00000 0.14476 ...
0.00000 0.00000 0.00000 1.09266 0.00000 0.00000 0.00874 0.00000 0.14476 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.09266 0.00000 0.00000 0.00874 0.00000 0.14476 0.00000 0.00000 ...
0.00000 0.00000 0.00874 0.00000 0.00000 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00116 ...
0.00000 0.00000 0.00000 0.00874 0.00000 0.00000 0.00011 0.00000 0.00116 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00874 0.00000 0.00000 0.00011 0.00000 0.00116 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14476 0.00000 0.00000 0.00116 0.00000 0.03412 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.14476 0.00000 0.00000 0.00116 0.00000 0.03412 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01044 0.00000 ...
0.00000 0.00000 0.14476 0.00000 0.00000 0.00116 0.00000 0.00000 0.00000 0.00000 0.00000 0.03412 ...
... only 12 components have been written...
Atom # 2
1.44777 -0.01972 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.01972 0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.09266 0.00000 0.00000 0.00874 0.00000 0.00000 0.00000 0.00000 0.00000 -0.14476 ...
0.00000 0.00000 0.00000 1.09266 0.00000 0.00000 0.00874 0.00000 -0.14476 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.09266 0.00000 0.00000 0.00874 0.00000 -0.14476 0.00000 0.00000 ...
0.00000 0.00000 0.00874 0.00000 0.00000 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00116 ...
0.00000 0.00000 0.00000 0.00874 0.00000 0.00000 0.00011 0.00000 -0.00116 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00874 0.00000 0.00000 0.00011 0.00000 -0.00116 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.14476 0.00000 0.00000 -0.00116 0.00000 0.03412 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.14476 0.00000 0.00000 -0.00116 0.00000 0.03412 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01044 0.00000 ...
0.00000 0.00000 -0.14476 0.00000 0.00000 -0.00116 0.00000 0.00000 0.00000 0.00000 0.00000 0.03412 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.528E-25; max= 89.154E-25
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35775053519535 1.35775053519535 1.35775053519535
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.263106673193 10.263106673193 10.263106673193 bohr
= 5.431002140781 5.431002140781 5.431002140781 angstroms
prteigrs : about to open file t81o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.19691 Average Vxc (hartree)= -0.33840
Eigenvalues (hartree) for nkpt= 29 k points:
kpt# 1, nband= 4, wtk= 0.00195, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.24168 0.19691 0.19691 0.19691
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 : 2.99153603372500E+00
hartree : 5.42390544663726E-01
xc : -2.47333463138248E+00
Ewald energy : -8.39792194028310E+00
psp_core : 2.10428670391146E-01
local_psp : -2.52620673209970E+00
spherical_terms : 1.62757342622568E+00
total_energy : -8.02553462875973E+00
total_energy_eV : -2.18385903464904E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 8.53706924702343E-02
Ewald energy : -8.39792194028310E+00
psp_core : 2.10428670391146E-01
xc_dc : 1.23631714037740E-01
spherical_terms : -4.70437662997163E-02
total_energy_dc : -8.02553462968370E+00
total_energy_dc_eV : -2.18385903490046E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.24484942E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.24484942E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.24484942E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.1315E+00 GPa]
- sigma(1 1)= 2.13150793E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.13150793E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.13150793E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 2, mband: 11, nsppol: 1, nspinor: 1, nspden: 1, mpw: 150, }
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: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1315533 5.1315533 G(1)= -0.0974364 0.0974364 0.0974364
R(2)= 5.1315533 0.0000000 5.1315533 G(2)= 0.0974364 -0.0974364 0.0974364
R(3)= 5.1315533 5.1315533 0.0000000 G(3)= 0.0974364 0.0974364 -0.0974364
Unit cell volume ucvol= 2.7025674E+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)= 2.19031
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 10.000 => boxcut(ratio)= 2.32318
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= 13.492877 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t81o_DS2_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
1.38E-23 3.81E-23 6.31E-23 9.53E-23 1.17E-23 6.73E-23 4.38E-23 6.89E-23
7.33E-23 2.67E-18 3.39E-18
-2.4168E-01 1.9691E-01 1.9691E-01 1.9691E-01 2.8994E-01 2.8994E-01
2.8994E-01 3.1903E-01 4.8017E-01 4.8834E-01 4.8834E-01
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
2.88E-23 4.65E-23 1.40E-23 4.91E-23 1.84E-23 5.49E-23 3.38E-23 2.32E-23
2.35E-23 6.06E-23 9.30E-20
-2.1247E-01 5.2216E-02 1.6849E-01 1.6849E-01 2.6992E-01 3.2463E-01
3.2463E-01 4.4671E-01 4.6323E-01 4.6323E-01 5.2036E-01
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1315533, 5.1315533, ]
- [ 5.1315533, 0.0000000, 5.1315533, ]
- [ 5.1315533, 5.1315533, 0.0000000, ]
lattice_lengths: [ 7.25711, 7.25711, 7.25711, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7025674E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.525E-23, diffor: 0.000E+00, }
etotal : -8.02553463E+00
entropy : 0.00000000E+00
fermie : 1.96909125E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00437 1.77583302
2 2.00437 1.77583302
PAW TEST:
==== Compensation charge inside spheres ============
Compensation charge over spherical meshes = -0.236110568547652
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.46696 -1.46040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-1.46040 3.55320 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 ...
0.00000 0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 0.00031 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 0.00031 0.00000 0.00000 ...
0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00086 ...
0.00000 0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 -0.00086 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 -0.00086 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00031 0.00000 0.00000 -0.00086 0.00000 -0.01192 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00031 0.00000 0.00000 -0.00086 0.00000 -0.01192 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01193 0.00000 ...
0.00000 0.00000 0.00031 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01192 ...
... only 12 components have been written...
Atom # 2
0.46696 -1.46040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-1.46040 3.55320 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 ...
0.00000 0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 -0.00031 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.11629 0.00000 0.00000 -0.36677 0.00000 -0.00031 0.00000 0.00000 ...
0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 0.00000 0.00000 0.00000 0.00000 0.00086 ...
0.00000 0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 0.00086 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.36677 0.00000 0.00000 1.19836 0.00000 0.00086 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00031 0.00000 0.00000 0.00086 0.00000 -0.01192 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00031 0.00000 0.00000 0.00086 0.00000 -0.01192 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01193 0.00000 ...
0.00000 0.00000 -0.00031 0.00000 0.00000 0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01192 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
1.44777 -0.01972 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.01972 0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.09266 0.00000 0.00000 0.00874 0.00000 0.00000 0.00000 0.00000 0.00000 0.14476 ...
0.00000 0.00000 0.00000 1.09266 0.00000 0.00000 0.00874 0.00000 0.14476 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.09266 0.00000 0.00000 0.00874 0.00000 0.14476 0.00000 0.00000 ...
0.00000 0.00000 0.00874 0.00000 0.00000 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00116 ...
0.00000 0.00000 0.00000 0.00874 0.00000 0.00000 0.00011 0.00000 0.00116 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00874 0.00000 0.00000 0.00011 0.00000 0.00116 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.14476 0.00000 0.00000 0.00116 0.00000 0.03412 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.14476 0.00000 0.00000 0.00116 0.00000 0.03412 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01044 0.00000 ...
0.00000 0.00000 0.14476 0.00000 0.00000 0.00116 0.00000 0.00000 0.00000 0.00000 0.00000 0.03412 ...
... only 12 components have been written...
Atom # 2
1.44777 -0.01972 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.01972 0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.09266 0.00000 0.00000 0.00874 0.00000 0.00000 0.00000 0.00000 0.00000 -0.14476 ...
0.00000 0.00000 0.00000 1.09266 0.00000 0.00000 0.00874 0.00000 -0.14476 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.09266 0.00000 0.00000 0.00874 0.00000 -0.14476 0.00000 0.00000 ...
0.00000 0.00000 0.00874 0.00000 0.00000 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00116 ...
0.00000 0.00000 0.00000 0.00874 0.00000 0.00000 0.00011 0.00000 -0.00116 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00874 0.00000 0.00000 0.00011 0.00000 -0.00116 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.14476 0.00000 0.00000 -0.00116 0.00000 0.03412 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.14476 0.00000 0.00000 -0.00116 0.00000 0.03412 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01044 0.00000 ...
0.00000 0.00000 -0.14476 0.00000 0.00000 -0.00116 0.00000 0.00000 0.00000 0.00000 0.00000 0.03412 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 42.626E-24; max= 95.252E-24
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35775053519535 1.35775053519535 1.35775053519535
length scales= 10.263106673193 10.263106673193 10.263106673193 bohr
= 5.431002140781 5.431002140781 5.431002140781 angstroms
prteigrs : about to open file t81o_DS2_EIG
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 11, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.24168 0.19691 0.19691 0.19691 0.28994 0.28994 0.28994 0.31903
0.48017 0.48834 0.48834
kpt# 2, nband= 11, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
-0.21247 0.05222 0.16849 0.16849 0.26992 0.32463 0.32463 0.44671
0.46323 0.46323 0.52036
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 2, mband: 11, nsppol: 1, nspinor: 1, nspden: 1, mpw: 150, }
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: 1, rfelfd: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1315533 5.1315533 G(1)= -0.0974364 0.0974364 0.0974364
R(2)= 5.1315533 0.0000000 5.1315533 G(2)= 0.0974364 -0.0974364 0.0974364
R(3)= 5.1315533 5.1315533 0.0000000 G(3)= 0.0974364 0.0974364 -0.0974364
Unit cell volume ucvol= 2.7025674E+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)= 2.19031
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 10.000 => boxcut(ratio)= 2.32318
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= 13.492877 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 3
2) idir= 2 ipert= 3
3) idir= 3 ipert= 3
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 1
dfpt_looppert : COMMENT -
In a d/dk calculation, iscf is set to -3 automatically.
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -20.285789857971 -2.029E+01 5.529E-03 0.000E+00
ETOT 2 -20.285877249695 -8.739E-05 2.585E-07 0.000E+00
ETOT 3 -20.285877263701 -1.401E-08 2.538E-10 0.000E+00
ETOT 4 -20.285877263706 -5.119E-12 1.663E-14 0.000E+00
ETOT 5 -20.285877263706 -3.553E-15 4.899E-17 0.000E+00
ETOT 6 -20.285877263706 0.000E+00 3.041E-21 0.000E+00
ETOT 7 -20.285877263706 0.000E+00 8.637E-23 0.000E+00
At SCF step 7 max residual= 8.64E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.097E-24; max= 86.368E-24
dfpt_looppert : ek2= 1.7990502263E+01
f-sum rule ratio= 2.5678722263E+00
prteigrs : about to open file t81t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 2 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 11, wtk= 0.50000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Nine components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 7.70131481E-01 eigvalue= -6.77710422E-02 local= -3.39638423E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -4.61973111E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 1.97602064E+01 enl0= 1.36025596E-01 enl1= 5.65247986E+00
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.02858773E+01
11 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -1.34616431E-02
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.2028587726E+02 Ha. Also 2DEtotal= -0.552006793160E+03 eV
( non-var. 2DEtotal : -2.0285877264E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -30.247353120613 -3.025E+01 4.407E-03 0.000E+00
ETOT 2 -30.247486464824 -1.333E-04 1.084E-06 0.000E+00
ETOT 3 -30.247486479596 -1.477E-08 2.485E-09 0.000E+00
ETOT 4 -30.247486479601 -4.999E-12 3.920E-12 0.000E+00
ETOT 5 -30.247486479601 0.000E+00 9.986E-15 0.000E+00
ETOT 6 -30.247486479601 1.066E-14 1.796E-17 0.000E+00
ETOT 7 -30.247486479601 -7.105E-15 4.707E-20 0.000E+00
ETOT 8 -30.247486479601 -2.842E-14 9.054E-23 0.000E+00
At SCF step 8 max residual= 9.05E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.575E-24; max= 90.539E-24
dfpt_looppert : ek2= 1.7990502263E+01
f-sum rule ratio= 3.8389721031E+00
prteigrs : about to open file t81t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 2 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 11, wtk= 0.50000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Nine components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.87669401E-01 eigvalue= -4.95734451E-02 local= -4.03837020E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -6.90650363E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 2.97903051E+01 enl0= 2.12650477E-01 enl1= 8.58033528E+00
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.02474865E+01
11 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -5.13596485E-03
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.3024748648E+02 Ha. Also 2DEtotal= -0.823075965397E+03 eV
( non-var. 2DEtotal : -3.0247486480E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -30.247339752041 -3.025E+01 5.529E-03 0.000E+00
ETOT 2 -30.247486468357 -1.467E-04 1.084E-06 0.000E+00
ETOT 3 -30.247486479416 -1.106E-08 2.485E-09 0.000E+00
ETOT 4 -30.247486479421 -4.746E-12 3.920E-12 0.000E+00
ETOT 5 -30.247486479421 -7.105E-15 9.986E-15 0.000E+00
ETOT 6 -30.247486479421 -7.105E-15 1.796E-17 0.000E+00
ETOT 7 -30.247486479421 0.000E+00 4.707E-20 0.000E+00
ETOT 8 -30.247486479421 -7.105E-15 9.054E-23 0.000E+00
At SCF step 8 max residual= 9.05E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.371E-24; max= 90.539E-24
dfpt_looppert : ek2= 1.7990502263E+01
f-sum rule ratio= 3.8389721030E+00
prteigrs : about to open file t81t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 2 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 11, wtk= 0.50000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Nine components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.87669401E-01 eigvalue= -4.95734451E-02 local= -4.03837020E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -6.90650363E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 2.97903051E+01 enl0= 2.12650477E-01 enl1= 8.58033528E+00
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.02474865E+01
11 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -5.13596485E-03
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.3024748648E+02 Ha. Also 2DEtotal= -0.823075965392E+03 eV
( non-var. 2DEtotal : -3.0247486479E+01 Ha)
CALCULATION OF EFFECTIVE MASSES
NOTE : Additional infos (eff. mass eigenvalues, eigenvectors and, if degenerate, average mass) are available in stdout.
K-point ( 0.000, 0.000, 0.000) | band = 8
Effective mass tensor:
0.1724424053 0.0000000000 -0.0000000000
0.0000000000 0.1724424053 -0.0000000000
-0.0000000000 -0.0000000000 0.1724424053
Effective mass tensor eigenvalues:
0.1724424053 0.1724424053 0.1724424054
Angular average effective mass 1/(<1/m>)= 0.1724424053
Angular average effective mass for Frohlich model (<m**0.5>)**2= 0.1724424053
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> 0.1724424053
2: 0.000000 1.000000 0.000000 / 0.707107 0.000000 0.707107 -> 0.1724424053
3: 0.000000 0.000000 1.000000 / 0.707107 0.707107 0.000000 -> 0.1724424053
K-point ( 0.250, 0.000, 0.000) | band = 8
Effective mass tensor:
-0.2096039197 0.1768030017 0.1768030017
0.1768030017 -0.2096039196 -0.1768030017
0.1768030017 -0.1768030017 -0.2096039196
Effective mass tensor eigenvalues:
-0.5632099230 -0.0328009179 -0.0328009179
Angular average effective mass 1/(<1/m>)= -0.0478091914
Angular average effective mass for Frohlich model (<m**0.5>)**2= -0.0613377659
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> -0.0478091914
2: 0.000000 1.000000 0.000000 / 0.707107 0.000000 0.707107 -> -0.0478091914
3: 0.000000 0.000000 1.000000 / 0.707107 0.707107 0.000000 -> -0.0478091914
END OF EFFECTIVE MASSES SECTION
================================================================================
---- first-order wavefunction calculations are completed ----
respfn : d/dk was computed, but no 2DTE, so no DDB output.
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 2, mband: 11, nsppol: 1, nspinor: 1, nspden: 1, mpw: 150, }
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: 1, rfelfd: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1315533 5.1315533 G(1)= -0.0974364 0.0974364 0.0974364
R(2)= 5.1315533 0.0000000 5.1315533 G(2)= 0.0974364 -0.0974364 0.0974364
R(3)= 5.1315533 5.1315533 0.0000000 G(3)= 0.0974364 0.0974364 -0.0974364
Unit cell volume ucvol= 2.7025674E+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)= 2.19031
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 10.000 => boxcut(ratio)= 2.32318
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= 13.492877 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 3
2) idir= 2 ipert= 3
3) idir= 3 ipert= 3
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 1
dfpt_looppert : COMMENT -
In a d/dk calculation, iscf is set to -3 automatically.
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -20.285789857971 -2.029E+01 5.529E-03 0.000E+00
ETOT 2 -20.285877249695 -8.739E-05 2.585E-07 0.000E+00
ETOT 3 -20.285877263701 -1.401E-08 2.538E-10 0.000E+00
ETOT 4 -20.285877263706 -5.119E-12 1.663E-14 0.000E+00
ETOT 5 -20.285877263706 -3.553E-15 4.899E-17 0.000E+00
ETOT 6 -20.285877263706 0.000E+00 3.041E-21 0.000E+00
ETOT 7 -20.285877263706 0.000E+00 8.637E-23 0.000E+00
At SCF step 7 max residual= 8.64E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.097E-24; max= 86.368E-24
dfpt_looppert : ek2= 1.7990502263E+01
f-sum rule ratio= 2.5678722263E+00
prteigrs : about to open file t81t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 2 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 11, wtk= 0.50000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Nine components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 7.70131481E-01 eigvalue= -6.77710422E-02 local= -3.39638423E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -4.61973111E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 1.97602064E+01 enl0= 1.36025596E-01 enl1= 5.65247986E+00
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.02858773E+01
11 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -1.34616431E-02
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.2028587726E+02 Ha. Also 2DEtotal= -0.552006793160E+03 eV
( non-var. 2DEtotal : -2.0285877264E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -30.247353120613 -3.025E+01 4.407E-03 0.000E+00
ETOT 2 -30.247486464824 -1.333E-04 1.084E-06 0.000E+00
ETOT 3 -30.247486479596 -1.477E-08 2.485E-09 0.000E+00
ETOT 4 -30.247486479601 -4.999E-12 3.920E-12 0.000E+00
ETOT 5 -30.247486479601 0.000E+00 9.986E-15 0.000E+00
ETOT 6 -30.247486479601 1.066E-14 1.796E-17 0.000E+00
ETOT 7 -30.247486479601 -7.105E-15 4.707E-20 0.000E+00
ETOT 8 -30.247486479601 -2.842E-14 9.054E-23 0.000E+00
At SCF step 8 max residual= 9.05E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.575E-24; max= 90.539E-24
dfpt_looppert : ek2= 1.7990502263E+01
f-sum rule ratio= 3.8389721031E+00
prteigrs : about to open file t81t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 2 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 11, wtk= 0.50000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Nine components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.87669401E-01 eigvalue= -4.95734451E-02 local= -4.03837020E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -6.90650363E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 2.97903051E+01 enl0= 2.12650477E-01 enl1= 8.58033528E+00
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.02474865E+01
11 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -5.13596485E-03
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.3024748648E+02 Ha. Also 2DEtotal= -0.823075965397E+03 eV
( non-var. 2DEtotal : -3.0247486480E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -30.247339752041 -3.025E+01 5.529E-03 0.000E+00
ETOT 2 -30.247486468357 -1.467E-04 1.084E-06 0.000E+00
ETOT 3 -30.247486479416 -1.106E-08 2.485E-09 0.000E+00
ETOT 4 -30.247486479421 -4.746E-12 3.920E-12 0.000E+00
ETOT 5 -30.247486479421 -7.105E-15 9.986E-15 0.000E+00
ETOT 6 -30.247486479421 -7.105E-15 1.796E-17 0.000E+00
ETOT 7 -30.247486479421 0.000E+00 4.707E-20 0.000E+00
ETOT 8 -30.247486479421 -7.105E-15 9.054E-23 0.000E+00
At SCF step 8 max residual= 9.05E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.371E-24; max= 90.539E-24
dfpt_looppert : ek2= 1.7990502263E+01
f-sum rule ratio= 3.8389721030E+00
prteigrs : about to open file t81t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 2 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 11, wtk= 0.50000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Nine components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.87669401E-01 eigvalue= -4.95734451E-02 local= -4.03837020E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -6.90650363E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 2.97903051E+01 enl0= 2.12650477E-01 enl1= 8.58033528E+00
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.02474865E+01
11 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -5.13596485E-03
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.3024748648E+02 Ha. Also 2DEtotal= -0.823075965392E+03 eV
( non-var. 2DEtotal : -3.0247486479E+01 Ha)
CALCULATION OF EFFECTIVE MASSES
NOTE : Additional infos (eff. mass eigenvalues, eigenvectors and, if degenerate, average mass) are available in stdout.
K-point ( 0.000, 0.000, 0.000) | band = 1
Effective mass tensor:
1.1601043154 0.0000000000 0.0000000000
0.0000000000 1.1601043154 -0.0000000000
0.0000000000 -0.0000000000 1.1601043154
Effective mass tensor eigenvalues:
1.1601043154 1.1601043154 1.1601043154
Angular average effective mass 1/(<1/m>)= 1.1601043154
Angular average effective mass for Frohlich model (<m**0.5>)**2= 1.1601043154
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> 1.1601043154
2: 0.000000 1.000000 0.000000 / 0.707107 0.000000 0.707107 -> 1.1601043154
3: 0.000000 0.000000 1.000000 / 0.707107 0.707107 0.000000 -> 1.1601043154
COMMENTS:
- At k-point ( 0.000, 0.000, 0.000), bands 2 through 4
are DEGENERATE (effective mass tensor is therefore not defined).
See Section IIIB Eqs. (67)-(70) and Appendix E of PRB 93 205147 (2016).
- Angular average effective mass for Frohlich model is to be averaged over degenerate bands. See later.
- Associated theta integrals calculated with ntheta= 100 points.
K-point ( 0.000, 0.000, 0.000) | band = 2
Transport equivalent effective mass tensor:
-0.1349013719 0.0000000000 0.0000000000
0.0000000000 -0.1349013711 -0.0000000000
0.0000000000 -0.0000000000 -0.1349013689
Transport equivalent effective mass tensor eigenvalues:
-0.1349013719 -0.1349013711 -0.1349013689
Angular average effective mass 1/(<1/m>)= -0.1111184102
Angular average effective mass for Frohlich model (<m**0.5>)**2= -0.1124625941
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> -0.1688509446
2: 0.000000 1.000000 0.000000 / 0.707107 0.000000 0.707107 -> -0.1688509446
3: 0.000000 0.000000 1.000000 / 0.707107 0.707107 0.000000 -> -0.1688509446
K-point ( 0.000, 0.000, 0.000) | band = 3
Transport equivalent effective mass tensor:
-0.5730753780 0.0000000000 -0.0000000000
0.0000000000 -0.5729034949 -0.0000000000
-0.0000000000 -0.0000000000 -0.5732381960
Transport equivalent effective mass tensor eigenvalues:
-0.5732381960 -0.5730753780 -0.5729034949
Angular average effective mass 1/(<1/m>)= -0.3044853585
Angular average effective mass for Frohlich model (<m**0.5>)**2= -0.3128379385
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> -0.2595025911
2: 0.000000 1.000000 0.000000 / 0.707107 0.000000 0.707107 -> -0.2595025911
3: 0.000000 0.000000 1.000000 / 0.707107 0.707107 0.000000 -> -0.2595025911
K-point ( 0.000, 0.000, 0.000) | band = 4
Transport equivalent effective mass tensor:
-10.3314555548 0.0000000005 0.0000000005
0.0000000005 -10.3316661631 -0.0000000013
0.0000000005 -0.0000000013 -10.3279047287
Transport equivalent effective mass tensor eigenvalues:
-10.3316661631 -10.3314555548 -10.3279047287
Angular average effective mass 1/(<1/m>)= -0.7430544605
Angular average effective mass for Frohlich model (<m**0.5>)**2= -0.9284306303
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> -0.2595025911
2: 0.000000 1.000000 0.000000 / 0.707107 0.000000 0.707107 -> -0.2595025911
3: 0.000000 0.000000 1.000000 / 0.707107 0.707107 0.000000 -> -0.2595025911
Angular average effective mass for Frohlich model, averaged over degenerate bands.
Value of (<<m**0.5>>)**2 = 3.836665E-01
Absolute Value of <<m**0.5>> = 6.194082E-01
K-point ( 0.250, 0.000, 0.000) | band = 5
Effective mass tensor:
1.1624046261 -1.0249511079 -1.0249511079
-1.0249511079 1.1624046261 1.0249511079
-1.0249511079 1.0249511079 1.1624046261
Effective mass tensor eigenvalues:
0.1374535182 0.1374535182 3.2123068419
Angular average effective mass 1/(<1/m>)= 0.2018614852
Angular average effective mass for Frohlich model (<m**0.5>)**2= 0.2665509766
Effective masses along directions: (cart. coord. / red. coord. -> eff. mass)
1: 1.000000 0.000000 0.000000 / 0.000000 0.707107 0.707107 -> 0.2018614852
2: 0.000000 1.000000 0.000000 / 0.707107 0.000000 0.707107 -> 0.2018614852
3: 0.000000 0.000000 1.000000 / 0.707107 0.707107 0.000000 -> 0.2018614852
END OF EFFECTIVE MASSES SECTION
================================================================================
---- first-order wavefunction calculations are completed ----
respfn : d/dk was computed, but no 2DTE, so no DDB output.
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0263106673E+01 1.0263106673E+01 1.0263106673E+01 Bohr
amu 2.80855000E+01
ecut 5.00000000E+00 Hartree
etotal1 -8.0255346297E+00
etotal3 -3.0247486479E+01
etotal4 -3.0247486479E+01
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getden1 0
getden2 1
getden3 1
getden4 1
getwfk1 0
getwfk2 0
getwfk3 2
getwfk4 2
iscf1 17
iscf2 -2
iscf3 7
iscf4 7
istwfk1 2 0 0 0 3 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
7 0 0 0 0 0 0 0 0
istwfk2 2 0
istwfk3 1 0
istwfk4 1 0
ixc 7
jdtset 1 2 3 4
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 1.25000000E-01
5.00000000E-01 2.50000000E-01 1.25000000E-01
-3.75000000E-01 2.50000000E-01 1.25000000E-01
5.00000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-2.50000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
kptopt1 1
kptopt2 0
kptopt3 0
kptopt4 0
kptrlatt 8 0 0 0 8 0 0 0 8
kptrlen1 5.80568986E+01
kptrlen2 3.00000000E+01
kptrlen3 3.00000000E+01
kptrlen4 3.00000000E+01
P mkmem1 29
P mkmem2 2
P mkmem3 2
P mkmem4 2
P mkqmem1 29
P mkqmem2 2
P mkqmem3 2
P mkqmem4 2
P mk1mem1 29
P mk1mem2 2
P mk1mem3 2
P mk1mem4 2
natom 2
nband1 4
nband2 11
nband3 11
nband4 11
nbdbuf1 0
nbdbuf2 2
nbdbuf3 0
nbdbuf4 0
ndtset 4
ngfft 16 16 16
ngfftdg 24 24 24
nkpt1 29
nkpt2 2
nkpt3 2
nkpt4 2
nstep 100
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 0
optdriver3 1
optdriver4 1
pawecutdg 1.00000000E+01 Hartree
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
rfelfd1 0
rfelfd2 0
rfelfd3 2
rfelfd4 2
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
shiftk1 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk2 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk3 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk4 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 227
strten1 7.2448494167E-05 7.2448494167E-05 7.2448494167E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolvrs1 1.00000000E-18
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolvrs4 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-22
tolwfr3 1.00000000E-22
tolwfr4 1.00000000E-22
typat 1 1
useylm 1
wtk1 0.00195 0.01563 0.01563 0.01563 0.00781 0.01172
0.04688 0.04688 0.04688 0.04688 0.04688 0.02344
0.01172 0.04688 0.04688 0.04688 0.02344 0.01172
0.04688 0.02344 0.00586 0.04688 0.09375 0.04688
0.04688 0.09375 0.04688 0.02344 0.01172
wtk2 1.00000 1.00000
wtk3 0.50000 0.50000
wtk4 0.50000 0.50000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3577505352E+00 1.3577505352E+00 1.3577505352E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5657766683E+00 2.5657766683E+00 2.5657766683E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Precise effective masses from density functional perturbation theory
- J. Laflamme Janssen, Y. Gillet, S. Ponce, A. Martin, M. Torrent, and X. Gonze. Phys. Rev. B 93, 205147 (2016)
- Comment: in case the DFPT prediction of effective masses is used.
- Strong suggestion to cite this paper in your publications.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#laflamme2016
-
- [2] Projector augmented-wave formulation of response to strain and electric-field perturbation
- within density functional perturbation theory
- A. Martin, M. Torrent, and R. Caracas. Phys. Rev. B 99, 094112 (2019)
- Comment: in case Elastic constants, Born Effective charges, piezoelectric tensor
- are computed within the Projector Augmented-Wave (PAW) approach.
- Strong suggestion to cite this paper in your publications.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#martin2019
-
- [3] Projector augmented-wave approach to density-functional perturbation theory.
- C. Audouze, F. Jollet, M. Torrent and X. Gonze, Phys. Rev. B 73, 235101 (2006).
- Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms
- at the density-functional perturbation theory level.
- C. Audouze, F. Jollet, M. Torrent and X. Gonze, Phys. Rev. B 78, 035105 (2008).
- Comment: to be cited in case the computation of response function with PAW, i.e. (rfphon=1 or rfelfd=1) and usepaw=1.
- Strong suggestion to cite these papers.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#audouze2006,
- and https://docs.abinit.org/theory/bibliography/#audouze2008
-
- [4] 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
-
- [5] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [6] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
-
- [7] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
- interatomic force constants from density-functional perturbation theory,
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
-
- [8] 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
-
- [9] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 2.4 wall= 2.5
================================================================================
Calculation completed.
.Delivered 17 WARNINGs and 29 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.4 wall= 2.5
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