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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_t58-t59/t58.abi
- output file -> t58.abo
- root for input files -> t58i
- root for output files -> t58o
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 = 7 lmnmax = 1
lnmax = 1 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 8
mpw = 116 nfft = 3375 nkpt = 8
================================================================================
P This job should need less than 1.660 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.172 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 2 (RF).
intxc = 0 iscf = -3 lmnmax = 1 lnmax = 1
mgfft = 15 mpssoang = 2 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 1
- mband = 12 mffmem = 1 mkmem = 8
- mkqmem = 8 mk1mem = 8 mpw = 116
nfft = 3375 nkpt = 8
================================================================================
P This job should need less than 1.698 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.172 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 3 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 3 (RF).
intxc = 0 iscf = 7 lmnmax = 1 lnmax = 1
mgfft = 15 mpssoang = 2 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 1
- mband = 12 mffmem = 1 mkmem = 8
- mkqmem = 8 mk1mem = 8 mpw = 116
nfft = 3375 nkpt = 8
================================================================================
P This job should need less than 1.723 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.172 Mbytes ; DEN or POT disk file : 0.028 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 = -2 lmnmax = 1
lnmax = 1 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 8
mpw = 116 nfft = 3375 nkpt = 8
================================================================================
P This job should need less than 1.248 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.172 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 5 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 5 (RF).
intxc = 0 iscf = 7 lmnmax = 1 lnmax = 1
mgfft = 15 mpssoang = 2 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 1
- mband = 12 mffmem = 1 mkmem = 8
- mkqmem = 8 mk1mem = 8 mpw = 116
nfft = 3375 nkpt = 8
================================================================================
P This job should need less than 1.904 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.172 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 6 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 6 (RF).
intxc = 0 iscf = 7 lmnmax = 1 lnmax = 1
mgfft = 15 mpssoang = 2 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 1
- mband = 12 mffmem = 1 mkmem = 8
- mkqmem = 8 mk1mem = 8 mpw = 116
nfft = 3375 nkpt = 8
================================================================================
P This job should need less than 1.904 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.172 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 6.6709983131E+00 6.6709983131E+00 6.6709983131E+00 Bohr
amu 1.20110000E+01
diemac 6.00000000E+00
ecut 1.00000000E+01 Hartree
elph2_imagden 3.67493254E-03 Hartree
enunit 2
- fftalg 512
getddb1 0
getddb2 0
getddb3 0
getddb4 0
getddb5 0
getddb6 3
getddk1 0
getddk2 0
getddk3 2
getddk4 0
getddk5 0
getddk6 0
getden1 0
getden2 0
getden3 0
getden4 1
getden5 0
getden6 0
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
getwfk6 1
getwfq1 0
getwfq2 0
getwfq3 0
getwfq4 0
getwfq5 4
getwfq6 4
ieig2rf1 0
ieig2rf2 0
ieig2rf3 0
ieig2rf4 0
ieig2rf5 4
ieig2rf6 4
iscf1 7
iscf2 -3
iscf3 7
iscf4 -2
iscf5 7
iscf6 7
istwfk1 1 1 1 1 1 1 1 1
istwfk2 1 1 1 1 1 1 1 1
istwfk3 1 1 1 1 1 1 1 1
istwfk4 0 0 0 0 0 0 0 0
istwfk5 1 1 1 1 1 1 1 1
istwfk6 1 1 1 1 1 1 1 1
jdtset 1 2 3 4 5 6
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
kptopt1 1
kptopt2 2
kptopt3 2
kptopt4 1
kptopt5 3
kptopt6 3
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 9.43421629E+00
P mkmem 8
P mkqmem 8
P mk1mem 8
natom 2
nband 12
nbdbuf 2
ndtset 6
ngfft 15 15 15
nkpt 8
nqpt1 0
nqpt2 1
nqpt3 1
nqpt4 1
nqpt5 1
nqpt6 1
nstep 50
nsym 1
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 1
optdriver3 1
optdriver4 0
optdriver5 1
optdriver6 1
prtpot1 0
prtpot2 1
prtpot3 1
prtpot4 0
prtpot5 1
prtpot6 1
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt4 6.66666667E-03 0.00000000E+00 0.00000000E+00
qpt5 6.66666667E-03 0.00000000E+00 0.00000000E+00
qpt6 6.66666667E-03 0.00000000E+00 0.00000000E+00
rfelfd1 0
rfelfd2 2
rfelfd3 3
rfelfd4 0
rfelfd5 0
rfelfd6 0
rfphon1 0
rfphon2 0
rfphon3 1
rfphon4 0
rfphon5 1
rfphon6 1
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
smdelta1 0
smdelta2 0
smdelta3 0
smdelta4 0
smdelta5 1
smdelta6 1
spgroup 1
tolwfr 1.00000000E-16
typat 1 1
wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.8253506646E-01 8.8253506646E-01 8.8253506646E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6677495783E+00 1.6677495783E+00 1.6677495783E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 6.00000
================================================================================
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.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 116, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
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: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3354992 3.3354992 G(1)= -0.1499026 0.1499026 0.1499026
R(2)= 3.3354992 0.0000000 3.3354992 G(2)= 0.1499026 -0.1499026 0.1499026
R(3)= 3.3354992 3.3354992 0.0000000 G(3)= 0.1499026 0.1499026 -0.1499026
Unit cell volume ucvol= 7.4218556E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09552
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 10.372 24.987 1 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 15.431 21.987 0 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.83985002509544 0.99012430797080 0.51184907750884 rchrg,fchrg,qchrg
pspatm : epsatm= 0.92590353
--- l ekb(1:nproj) -->
0 4.921466
pspatm: atomic psp has been read and splines computed
1.48144565E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 111.625 111.563
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -11.684679261104 -1.168E+01 5.586E-03 8.608E+00
ETOT 2 -11.692113102294 -7.434E-03 1.784E-06 2.345E-02
ETOT 3 -11.692125317987 -1.222E-05 1.368E-06 5.691E-04
ETOT 4 -11.692125542328 -2.243E-07 1.507E-07 3.932E-05
ETOT 5 -11.692125607790 -6.546E-08 1.634E-07 5.285E-06
ETOT 6 -11.692125618046 -1.026E-08 8.671E-09 1.095E-08
ETOT 7 -11.692125618062 -1.589E-11 8.310E-09 1.260E-11
ETOT 8 -11.692125618062 -1.066E-14 6.195E-10 6.921E-14
ETOT 9 -11.692125618062 1.243E-14 6.826E-10 5.844E-16
ETOT 10 -11.692125618062 -2.487E-14 4.006E-11 3.116E-18
ETOT 11 -11.692125618062 1.599E-14 4.434E-11 4.308E-21
ETOT 12 -11.692125618062 8.882E-15 2.733E-12 1.073E-23
ETOT 13 -11.692125618062 -1.776E-15 3.089E-12 2.919E-26
ETOT 14 -11.692125618062 8.882E-15 2.092E-12 1.725E-27
ETOT 15 -11.692125618062 -7.105E-15 2.560E-13 3.445E-28
ETOT 16 -11.692125618062 1.776E-15 1.294E-13 1.769E-28
ETOT 17 -11.692125618062 1.776E-15 2.052E-14 1.612E-28
ETOT 18 -11.692125618062 -1.776E-15 9.943E-15 1.956E-28
ETOT 19 -11.692125618062 1.776E-15 1.616E-15 1.451E-28
ETOT 20 -11.692125618062 -3.553E-15 7.794E-16 3.704E-28
ETOT 21 -11.692125618062 3.553E-15 1.270E-16 2.565E-28
ETOT 22 -11.692125618062 1.776E-15 7.795E-17 1.435E-28
At SCF step 22 max residual= 7.79E-17 < tolwfr= 1.00E-16 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.32487060E-03 sigma(3 2)= 1.00799393E-11
sigma(2 2)= 3.32487060E-03 sigma(3 1)= -6.71221803E-11
sigma(3 3)= 3.32487059E-03 sigma(2 1)= 3.14827635E-12
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3354992, 3.3354992, ]
- [ 3.3354992, 0.0000000, 3.3354992, ]
- [ 3.3354992, 3.3354992, 0.0000000, ]
lattice_lengths: [ 4.71711, 4.71711, 4.71711, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.4218556E+01
convergence: {deltae: 1.776E-15, res2: 1.435E-28, residm: 7.795E-17, diffor: null, }
etotal : -1.16921256E+01
entropy : 0.00000000E+00
fermie : 5.21038707E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.32487060E-03, 3.14827635E-12, -6.71221803E-11, ]
- [ 3.14827635E-12, 3.32487060E-03, 1.00799393E-11, ]
- [ -6.71221803E-11, 1.00799393E-11, 3.32487059E-03, ]
pressure_GPa: -9.7821E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: # hartree/bohr
- [ 1.20713272E-09, -8.00625437E-09, 7.76076609E-10, ]
- [ -1.20713272E-09, 8.00625437E-09, -7.76076609E-10, ]
force_length_stats: {min: 8.13385353E-09, max: 8.13385353E-09, mean: 8.13385353E-09, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.79819072
2 2.00000 4.91959914
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.278E-18; max= 77.946E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 1.9736E-08; max dE/dt= 2.5997E-08; dE/dt below (all hartree)
1 0.000000024912 -0.000000010768 0.000000025997
2 -0.000000023320 0.000000002462 -0.000000019360
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.88253506645871 0.88253506645871 0.88253506645871
cartesian forces (hartree/bohr) at end:
1 0.00000000120713 -0.00000000800625 0.00000000077608
2 -0.00000000120713 0.00000000800625 -0.00000000077608
frms,max,avg= 4.6960825E-09 8.0062544E-09 2.445E-10 -1.239E-09 1.001E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000006207325 -0.00000041169812 0.00000003990746
2 -0.00000006207325 0.00000041169812 -0.00000003990746
frms,max,avg= 2.4148225E-07 4.1169812E-07 1.257E-08 -6.373E-08 5.145E-08 e/A
length scales= 6.670998313100 6.670998313100 6.670998313100 bohr
= 3.530140265835 3.530140265835 3.530140265835 angstroms
prteigrs : about to open file t58o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.52104 Average Vxc (hartree)= -0.50804
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.31566 0.52104 0.52104 0.52104 0.75482 0.75482 0.75482 0.99990
1.19500 1.48731 1.48731 1.51083
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 14.17818 Average Vxc (eV)= -13.82455
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-8.58958 14.17818 14.17818 14.17818 20.53956 20.53956 20.53956 27.20858
32.51757 40.47171 40.47171 41.11182
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 : 8.31278107654033E+00
hartree : 9.59210800763781E-01
xc : -4.35176893019233E+00
Ewald energy : -1.29199206267251E+01
psp_core : 1.99605829697410E-01
local_psp : -5.14255450435437E+00
non_local_psp : 1.25052073620804E+00
total_energy : -1.16921256180623E+01
total_energy_eV : -3.18158918332433E+02
band_energy : 1.53084956964084E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.32487060E-03 sigma(3 2)= 1.00799393E-11
sigma(2 2)= 3.32487060E-03 sigma(3 1)= -6.71221803E-11
sigma(3 3)= 3.32487059E-03 sigma(2 1)= 3.14827635E-12
-Cartesian components of stress tensor (GPa) [Pressure= -9.7821E+01 GPa]
- sigma(1 1)= 9.78210537E+01 sigma(3 2)= 2.96562002E-07
- sigma(2 2)= 9.78210537E+01 sigma(3 1)= -1.97480239E-06
- sigma(3 3)= 9.78210537E+01 sigma(2 1)= 9.26254725E-08
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 116, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
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 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3354992 3.3354992 G(1)= -0.1499026 0.1499026 0.1499026
R(2)= 3.3354992 0.0000000 3.3354992 G(2)= 0.1499026 -0.1499026 0.1499026
R(3)= 3.3354992 3.3354992 0.0000000 G(3)= 0.1499026 0.1499026 -0.1499026
Unit cell volume ucvol= 7.4218556E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09552
--------------------------------------------------------------------------------
==> 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
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: -3, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -34.429003317416 -3.443E+01 1.217E-01 0.000E+00
ETOT 2 -34.429032528506 -2.921E-05 1.841E-05 0.000E+00
ETOT 3 -34.429032528562 -5.627E-11 4.888E-09 0.000E+00
ETOT 4 -34.429032528562 0.000E+00 6.856E-13 0.000E+00
ETOT 5 -34.429032528562 1.421E-14 3.600E-15 0.000E+00
ETOT 6 -34.429032528562 -1.421E-14 7.863E-17 0.000E+00
At SCF step 6 max residual= 7.86E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 32.094E-18; max= 78.626E-18
dfpt_looppert : ek2= 4.2581338845E+01
f-sum rule ratio= 1.7154234614E+00
prteigrs : about to open file t58t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 8 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 12, wtk= 0.12500, 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 -0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Expectation of eigenvalue derivatives ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, 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 -0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.51579924E+00 eigvalue= -2.21285955E-01 local= -8.32266066E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -7.30450277E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 3.19427585E+01 enl0= 2.40268500E-02 enl1= 4.18696262E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.44290325E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.3442903253E+02 Ha. Also 2DEtotal= -0.936861620063E+03 eV
( non-var. 2DEtotal : -3.4429032528E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: -3, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -34.429003361391 -3.443E+01 1.229E-01 0.000E+00
ETOT 2 -34.429032537621 -2.918E-05 1.841E-05 0.000E+00
ETOT 3 -34.429032537677 -5.589E-11 4.888E-09 0.000E+00
ETOT 4 -34.429032537677 1.421E-14 6.856E-13 0.000E+00
ETOT 5 -34.429032537677 0.000E+00 2.678E-15 0.000E+00
ETOT 6 -34.429032537677 0.000E+00 9.745E-17 0.000E+00
At SCF step 6 max residual= 9.75E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.288E-18; max= 97.454E-18
dfpt_looppert : ek2= 4.2581338845E+01
f-sum rule ratio= 1.7154234620E+00
prteigrs : about to open file t58t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 8 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 12, wtk= 0.12500, 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 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Expectation of eigenvalue derivatives ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, 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 -0.00001 -0.00001 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.51579925E+00 eigvalue= -2.21285956E-01 local= -8.32266066E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -7.30450277E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 3.19427585E+01 enl0= 2.40268500E-02 enl1= 4.18696262E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.44290325E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.3442903254E+02 Ha. Also 2DEtotal= -0.936861620311E+03 eV
( non-var. 2DEtotal : -3.4429032537E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: -3, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -34.429003286154 -3.443E+01 1.196E-01 0.000E+00
ETOT 2 -34.429032530155 -2.924E-05 1.841E-05 0.000E+00
ETOT 3 -34.429032530211 -5.648E-11 4.888E-09 0.000E+00
ETOT 4 -34.429032530211 7.105E-15 6.856E-13 0.000E+00
ETOT 5 -34.429032530211 -7.105E-15 4.653E-15 0.000E+00
ETOT 6 -34.429032530211 0.000E+00 7.863E-17 0.000E+00
At SCF step 6 max residual= 7.86E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 31.891E-18; max= 78.626E-18
dfpt_looppert : ek2= 4.2581338845E+01
f-sum rule ratio= 1.7154234615E+00
prteigrs : about to open file t58t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 8 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 12, wtk= 0.12500, 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 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Expectation of eigenvalue derivatives ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, 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 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.51579925E+00 eigvalue= -2.21285955E-01 local= -8.32266066E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -7.30450277E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 3.19427585E+01 enl0= 2.40268500E-02 enl1= 4.18696262E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.44290325E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.3442903253E+02 Ha. Also 2DEtotal= -0.936861620108E+03 eV
( non-var. 2DEtotal : -3.4429032530E+01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
Total localisation tensor (bohr^2) in cartesian coordinates
WARNING : still subject to testing - especially symmetries.
direction matrix element
alpha beta real part imaginary part
1 1 2.9523463035 0.0000000000
1 2 1.4761731518 0.0000000000
1 3 1.4761731517 0.0000000000
2 1 1.4761731518 0.0000000000
2 2 2.9523463035 0.0000000000
2 3 1.4761731517 0.0000000000
3 1 1.4761731517 0.0000000000
3 2 1.4761731517 0.0000000000
3 3 2.9523463034 0.0000000000
respfn : d/dk was computed, but no 2DTE, so no DDB output.
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 116, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getddk/=0, take file _1WF from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3354992 3.3354992 G(1)= -0.1499026 0.1499026 0.1499026
R(2)= 3.3354992 0.0000000 3.3354992 G(2)= 0.1499026 -0.1499026 0.1499026
R(3)= 3.3354992 3.3354992 0.0000000 G(3)= 0.1499026 0.1499026 -0.1499026
Unit cell volume ucvol= 7.4218556E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09552
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 2 ipert= 1
3) idir= 3 ipert= 1
4) idir= 1 ipert= 2
5) idir= 2 ipert= 2
6) idir= 3 ipert= 2
7) idir= 1 ipert= 4
8) idir= 2 ipert= 4
9) idir= 3 ipert= 4
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 25.947567293361 -1.786E+02 7.195E-01 3.974E+03
ETOT 2 17.916898661033 -8.031E+00 3.894E-01 9.805E+01
ETOT 3 17.650344982715 -2.666E-01 9.527E-04 7.097E-01
ETOT 4 17.648650667052 -1.694E-03 4.746E-04 3.694E-03
ETOT 5 17.648645892902 -4.774E-06 8.876E-06 5.178E-06
ETOT 6 17.648645888872 -4.030E-09 5.093E-06 1.373E-07
ETOT 7 17.648645888695 -1.768E-10 8.303E-08 8.485E-08
ETOT 8 17.648645888364 -3.313E-10 4.759E-08 1.317E-11
ETOT 9 17.648645888363 -5.684E-13 8.921E-10 1.264E-14
ETOT 10 17.648645888363 1.137E-13 2.325E-10 8.492E-17
ETOT 11 17.648645888364 3.411E-13 5.889E-11 1.358E-18
ETOT 12 17.648645888364 -5.684E-14 1.830E-11 1.092E-20
ETOT 13 17.648645888364 1.990E-13 4.695E-12 1.019E-23
ETOT 14 17.648645888364 -8.527E-14 1.460E-12 9.055E-26
ETOT 15 17.648645888364 2.842E-14 3.765E-13 3.090E-27
ETOT 16 17.648645888364 0.000E+00 1.170E-13 1.925E-27
ETOT 17 17.648645888364 -2.842E-14 3.023E-14 2.451E-27
ETOT 18 17.648645888364 -2.842E-14 9.390E-15 5.893E-27
ETOT 19 17.648645888364 2.842E-14 2.428E-15 8.613E-27
ETOT 20 17.648645888364 5.684E-14 7.540E-16 1.742E-27
ETOT 21 17.648645888364 0.000E+00 1.950E-16 1.008E-27
ETOT 22 17.648645888364 -5.684E-14 9.197E-17 1.409E-27
At SCF step 22 max residual= 9.20E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t58o_DS2_1WF7
-open ddk wf file :t58o_DS2_1WF8
-open ddk wf file :t58o_DS2_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.116E-18; max= 91.970E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.93385865E+02 eigvalue= -1.37724382E+01 local= -8.22010847E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.02457460E+02 Hartree= 2.32970458E+01 xc= -8.65000537E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.34079354E+01 enl0= 5.14805918E+01 enl1= -2.71438360E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.86947910E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 3.35591145E+01 fr.nonlo= 1.52998630E+02 Ewald= 2.00931375E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.12473741E+01 frxc 2 = 9.19304716E+00
Resulting in :
2DEtotal= 0.1764864589E+02 Ha. Also 2DEtotal= 0.480244077877E+03 eV
(2DErelax= -1.8694790968E+02 Ha. 2DEnonrelax= 2.0459655556E+02 Ha)
( non-var. 2DEtotal : 1.7648645909E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 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: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 25.947144465332 -1.786E+02 6.480E-01 3.974E+03
ETOT 2 17.917027809895 -8.030E+00 7.799E-01 9.808E+01
ETOT 3 17.650347463765 -2.667E-01 3.878E-03 7.105E-01
ETOT 4 17.648650745010 -1.697E-03 4.223E-04 3.706E-03
ETOT 5 17.648645965094 -4.780E-06 5.162E-05 1.106E-05
ETOT 6 17.648645965198 1.042E-10 4.454E-06 7.062E-06
ETOT 7 17.648645937614 -2.758E-08 4.712E-07 1.638E-08
ETOT 8 17.648645937558 -5.585E-11 4.188E-08 9.668E-12
ETOT 9 17.648645937558 2.842E-14 4.325E-09 1.303E-14
ETOT 10 17.648645937558 -1.705E-13 1.924E-10 7.713E-17
ETOT 11 17.648645937558 2.842E-13 1.340E-10 7.915E-19
ETOT 12 17.648645937558 2.274E-13 8.663E-12 6.455E-21
ETOT 13 17.648645937558 -1.137E-13 6.612E-12 1.847E-23
ETOT 14 17.648645937558 -1.705E-13 4.299E-13 4.242E-26
ETOT 15 17.648645937558 1.137E-13 3.269E-13 2.191E-27
ETOT 16 17.648645937558 0.000E+00 2.124E-14 2.187E-27
ETOT 17 17.648645937558 -1.137E-13 1.617E-14 3.922E-27
ETOT 18 17.648645937558 1.137E-13 1.050E-15 4.325E-27
ETOT 19 17.648645937558 0.000E+00 7.997E-16 4.521E-27
ETOT 20 17.648645937558 -2.842E-14 9.623E-17 1.595E-27
At SCF step 20 max residual= 9.62E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t58o_DS2_1WF7
-open ddk wf file :t58o_DS2_1WF8
-open ddk wf file :t58o_DS2_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.657E-18; max= 96.230E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.93520694E+02 eigvalue= -1.37978995E+01 local= -8.22608482E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.02457460E+02 Hartree= 2.32970458E+01 xc= -8.65000538E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.33583316E+01 enl0= 5.14805918E+01 enl1= -2.71438360E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.86947910E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 3.35591146E+01 fr.nonlo= 1.52998630E+02 Ewald= 2.00931375E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.12473741E+01 frxc 2 = 9.19304716E+00
Resulting in :
2DEtotal= 0.1764864594E+02 Ha. Also 2DEtotal= 0.480244079216E+03 eV
(2DErelax= -1.8694790971E+02 Ha. 2DEnonrelax= 2.0459655564E+02 Ha)
( non-var. 2DEtotal : 1.7648645961E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 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: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 25.946450684232 -1.787E+02 8.983E-01 3.974E+03
ETOT 2 17.916854283361 -8.030E+00 9.406E-01 9.803E+01
ETOT 3 17.650345690639 -2.665E-01 7.168E-03 7.099E-01
ETOT 4 17.648650687312 -1.695E-03 2.466E-04 3.699E-03
ETOT 5 17.648645914868 -4.772E-06 8.847E-05 1.050E-05
ETOT 6 17.648645914788 -7.955E-11 1.723E-06 6.464E-06
ETOT 7 17.648645889550 -2.524E-08 5.397E-07 1.751E-08
ETOT 8 17.648645889490 -6.006E-11 9.295E-09 9.675E-12
ETOT 9 17.648645889489 -3.411E-13 2.928E-09 1.469E-14
ETOT 10 17.648645889489 5.684E-14 4.631E-10 1.473E-16
ETOT 11 17.648645889489 0.000E+00 2.023E-10 2.638E-18
ETOT 12 17.648645889489 5.684E-14 3.269E-11 1.499E-20
ETOT 13 17.648645889489 -1.421E-13 1.491E-11 1.573E-23
ETOT 14 17.648645889489 -5.684E-14 2.510E-12 1.351E-25
ETOT 15 17.648645889489 8.527E-14 1.181E-12 4.726E-27
ETOT 16 17.648645889489 -1.421E-13 2.068E-13 4.117E-27
ETOT 17 17.648645889489 5.684E-14 9.826E-14 2.207E-27
ETOT 18 17.648645889489 2.842E-14 1.767E-14 2.646E-27
ETOT 19 17.648645889489 -5.684E-14 8.391E-15 3.140E-27
ETOT 20 17.648645889489 1.421E-13 1.529E-15 1.216E-26
ETOT 21 17.648645889489 -2.842E-14 7.242E-16 1.284E-26
ETOT 22 17.648645889489 -5.684E-14 1.327E-16 3.537E-27
ETOT 23 17.648645889489 2.842E-14 9.695E-17 3.908E-26
At SCF step 23 max residual= 9.69E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t58o_DS2_1WF7
-open ddk wf file :t58o_DS2_1WF8
-open ddk wf file :t58o_DS2_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.204E-18; max= 96.946E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.93493332E+02 eigvalue= -1.37909366E+01 local= -8.22509952E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.02457460E+02 Hartree= 2.32970458E+01 xc= -8.65000538E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.33688769E+01 enl0= 5.14805918E+01 enl1= -2.71438360E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.86947910E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 3.35591146E+01 fr.nonlo= 1.52998630E+02 Ewald= 2.00931375E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.12473741E+01 frxc 2 = 9.19304716E+00
Resulting in :
2DEtotal= 0.1764864589E+02 Ha. Also 2DEtotal= 0.480244077908E+03 eV
(2DErelax= -1.8694790969E+02 Ha. 2DEnonrelax= 2.0459655558E+02 Ha)
( non-var. 2DEtotal : 1.7648645913E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 25.948197556587 -1.786E+02 7.195E-01 3.974E+03
ETOT 2 17.917495397140 -8.031E+00 3.894E-01 9.805E+01
ETOT 3 17.650940882675 -2.666E-01 9.525E-04 7.097E-01
ETOT 4 17.649246561577 -1.694E-03 4.746E-04 3.694E-03
ETOT 5 17.649241787540 -4.774E-06 8.873E-06 5.292E-06
ETOT 6 17.649241783637 -3.903E-09 5.093E-06 2.832E-07
ETOT 7 17.649241782945 -6.920E-10 8.295E-08 9.967E-08
ETOT 8 17.649241782557 -3.881E-10 4.783E-08 1.135E-11
ETOT 9 17.649241782556 -3.411E-13 8.696E-10 1.234E-14
ETOT 10 17.649241782556 -3.411E-13 2.059E-10 6.806E-17
ETOT 11 17.649241782557 5.116E-13 5.960E-11 6.620E-19
ETOT 12 17.649241782557 1.137E-13 1.703E-11 4.986E-21
ETOT 13 17.649241782557 -1.137E-13 4.990E-12 1.462E-23
ETOT 14 17.649241782557 8.527E-14 1.426E-12 3.909E-26
ETOT 15 17.649241782557 -2.842E-14 4.207E-13 2.658E-27
ETOT 16 17.649241782557 2.842E-14 1.201E-13 5.331E-27
ETOT 17 17.649241782557 -2.842E-14 3.556E-14 1.846E-27
ETOT 18 17.649241782557 -2.842E-14 1.015E-14 4.646E-27
ETOT 19 17.649241782557 2.842E-14 3.009E-15 1.446E-27
ETOT 20 17.649241782557 0.000E+00 8.580E-16 1.578E-27
ETOT 21 17.649241782557 -2.842E-14 2.548E-16 3.336E-27
ETOT 22 17.649241782557 0.000E+00 9.215E-17 3.040E-27
At SCF step 22 max residual= 9.22E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t58o_DS2_1WF7
-open ddk wf file :t58o_DS2_1WF8
-open ddk wf file :t58o_DS2_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.565E-18; max= 92.155E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.93386595E+02 eigvalue= -1.37724853E+01 local= -8.22014787E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.02458184E+02 Hartree= 2.32970488E+01 xc= -8.64996460E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.34079079E+01 enl0= 5.14808527E+01 enl1= -2.71438767E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.86948476E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 3.35590570E+01 fr.nonlo= 1.52998493E+02 Ewald= 2.00931375E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.12462100E+01 frxc 2 = 9.19323942E+00
Resulting in :
2DEtotal= 0.1764924178E+02 Ha. Also 2DEtotal= 0.480260292983E+03 eV
(2DErelax= -1.8694847554E+02 Ha. 2DEnonrelax= 2.0459771732E+02 Ha)
( non-var. 2DEtotal : 1.7649241804E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 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: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 25.947728626339 -1.786E+02 6.480E-01 3.974E+03
ETOT 2 17.917623964941 -8.030E+00 7.799E-01 9.808E+01
ETOT 3 17.650943447331 -2.667E-01 3.878E-03 7.105E-01
ETOT 4 17.649246684355 -1.697E-03 4.223E-04 3.707E-03
ETOT 5 17.649241904516 -4.780E-06 5.163E-05 1.211E-05
ETOT 6 17.649241904879 3.624E-10 4.454E-06 8.180E-06
ETOT 7 17.649241872905 -3.197E-08 4.710E-07 1.448E-08
ETOT 8 17.649241872856 -4.866E-11 4.140E-08 9.671E-12
ETOT 9 17.649241872856 3.411E-13 4.201E-09 1.321E-14
ETOT 10 17.649241872856 -1.705E-13 2.724E-10 8.463E-17
ETOT 11 17.649241872856 -2.842E-13 2.374E-10 1.119E-18
ETOT 12 17.649241872856 4.547E-13 2.040E-11 9.869E-21
ETOT 13 17.649241872857 1.990E-13 1.787E-11 1.901E-23
ETOT 14 17.649241872856 -1.990E-13 1.540E-12 6.890E-26
ETOT 15 17.649241872856 -2.842E-14 1.353E-12 1.188E-26
ETOT 16 17.649241872856 2.842E-14 1.166E-13 1.810E-27
ETOT 17 17.649241872856 -2.842E-14 1.025E-13 4.360E-27
ETOT 18 17.649241872856 -2.842E-14 8.833E-15 2.366E-27
ETOT 19 17.649241872856 0.000E+00 7.775E-15 1.597E-27
ETOT 20 17.649241872856 2.842E-14 6.696E-16 4.910E-27
ETOT 21 17.649241872856 8.527E-14 5.896E-16 1.557E-27
ETOT 22 17.649241872856 -5.684E-14 9.904E-17 1.262E-27
At SCF step 22 max residual= 9.90E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t58o_DS2_1WF7
-open ddk wf file :t58o_DS2_1WF8
-open ddk wf file :t58o_DS2_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.262E-18; max= 99.036E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.93521423E+02 eigvalue= -1.37979466E+01 local= -8.22612422E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.02458184E+02 Hartree= 2.32970488E+01 xc= -8.64996460E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.33583042E+01 enl0= 5.14808527E+01 enl1= -2.71438767E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.86948476E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 3.35590571E+01 fr.nonlo= 1.52998493E+02 Ewald= 2.00931375E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.12462100E+01 frxc 2 = 9.19323942E+00
Resulting in :
2DEtotal= 0.1764924187E+02 Ha. Also 2DEtotal= 0.480260295440E+03 eV
(2DErelax= -1.8694847560E+02 Ha. 2DEnonrelax= 2.0459771747E+02 Ha)
( non-var. 2DEtotal : 1.7649241897E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 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: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 25.947078782027 -1.787E+02 8.984E-01 3.974E+03
ETOT 2 17.917450950896 -8.030E+00 9.406E-01 9.803E+01
ETOT 3 17.650941565746 -2.665E-01 7.168E-03 7.099E-01
ETOT 4 17.649246560344 -1.695E-03 2.466E-04 3.697E-03
ETOT 5 17.649241786982 -4.773E-06 8.847E-05 7.769E-06
ETOT 6 17.649241785371 -1.611E-09 1.721E-06 3.346E-06
ETOT 7 17.649241772399 -1.297E-08 5.391E-07 3.021E-08
ETOT 8 17.649241772289 -1.103E-10 7.889E-09 9.742E-12
ETOT 9 17.649241772289 -2.558E-13 4.486E-09 1.339E-14
ETOT 10 17.649241772289 5.684E-14 2.805E-10 9.689E-17
ETOT 11 17.649241772289 1.137E-13 2.019E-10 1.568E-18
ETOT 12 17.649241772289 2.842E-14 1.508E-11 1.234E-20
ETOT 13 17.649241772289 1.990E-13 1.122E-11 1.776E-23
ETOT 14 17.649241772289 -5.684E-14 9.114E-13 1.006E-25
ETOT 15 17.649241772289 8.527E-14 6.838E-13 4.317E-27
ETOT 16 17.649241772289 -8.527E-14 5.682E-14 6.225E-27
ETOT 17 17.649241772289 0.000E+00 4.242E-14 2.392E-27
ETOT 18 17.649241772289 5.684E-14 3.545E-15 2.865E-27
ETOT 19 17.649241772289 0.000E+00 2.638E-15 7.280E-27
ETOT 20 17.649241772289 -1.137E-13 2.209E-16 7.233E-27
ETOT 21 17.649241772289 1.137E-13 1.641E-16 2.089E-27
ETOT 22 17.649241772289 2.842E-14 8.977E-17 6.868E-27
At SCF step 22 max residual= 8.98E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t58o_DS2_1WF7
-open ddk wf file :t58o_DS2_1WF8
-open ddk wf file :t58o_DS2_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.940E-18; max= 89.773E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.93494062E+02 eigvalue= -1.37909837E+01 local= -8.22513891E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.02458184E+02 Hartree= 2.32970488E+01 xc= -8.64996460E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.33688494E+01 enl0= 5.14808527E+01 enl1= -2.71438767E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.86948476E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 3.35590570E+01 fr.nonlo= 1.52998493E+02 Ewald= 2.00931375E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.12462100E+01 frxc 2 = 9.19323942E+00
Resulting in :
2DEtotal= 0.1764924177E+02 Ha. Also 2DEtotal= 0.480260292704E+03 eV
(2DErelax= -1.8694847555E+02 Ha. 2DEnonrelax= 2.0459771732E+02 Ha)
( non-var. 2DEtotal : 1.7649241796E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : homogeneous electric field along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
- dfpt_looppert: read the DDK wavefunctions from file: t58o_DS2_1WF7
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -228.13787584393 -2.281E+02 1.326E+02 1.124E+03
ETOT 2 -230.60179695770 -2.464E+00 1.032E-01 2.524E+01
ETOT 3 -230.67330940303 -7.151E-02 3.744E-03 3.235E-01
ETOT 4 -230.67409613192 -7.867E-04 1.478E-05 3.081E-04
ETOT 5 -230.67409650515 -3.732E-07 3.872E-07 4.208E-06
ETOT 6 -230.67409651265 -7.503E-09 7.475E-10 2.143E-06
ETOT 7 -230.67409652103 -8.374E-09 3.191E-09 3.618E-11
ETOT 8 -230.67409652103 3.126E-13 8.741E-12 2.641E-14
ETOT 9 -230.67409652103 -1.137E-13 2.647E-11 2.724E-16
ETOT 10 -230.67409652103 -2.274E-13 1.276E-13 2.660E-18
ETOT 11 -230.67409652103 1.137E-13 3.295E-13 3.382E-20
ETOT 12 -230.67409652103 0.000E+00 1.866E-15 7.717E-23
ETOT 13 -230.67409652103 1.421E-13 4.818E-15 6.039E-26
ETOT 14 -230.67409652103 2.842E-14 9.731E-17 8.469E-28
At SCF step 14 max residual= 9.73E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t58o_DS2_1WF7
-open ddk wf file :t58o_DS2_1WF8
-open ddk wf file :t58o_DS2_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.461E-18; max= 97.313E-18
Seven components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.70937329E-01 eigvalue= -3.75793789E-02 local= -1.06318295E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -4.61348193E+02 Hartree= 2.62446705E+01 xc= -1.68721215E+01
7,8,9: eventually, occupation + non-local contributions
edocc= 2.20954841E+02 enl0= 1.96667288E-02 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.30674097E+02
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.2306740965E+03 Ha. Also 2DEtotal= -0.627696138699E+04 eV
( non-var. 2DEtotal : -2.3067409652E+02 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : homogeneous electric field 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
- dfpt_looppert: read the DDK wavefunctions from file: t58o_DS2_1WF8
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -228.13787489646 -2.281E+02 1.506E+02 1.124E+03
ETOT 2 -230.60179687339 -2.464E+00 9.527E-02 2.524E+01
ETOT 3 -230.67330921814 -7.151E-02 3.534E-03 3.235E-01
ETOT 4 -230.67409595911 -7.867E-04 1.762E-05 3.086E-04
ETOT 5 -230.67409633126 -3.721E-07 5.855E-07 5.018E-06
ETOT 6 -230.67409634164 -1.038E-08 4.036E-11 2.220E-06
ETOT 7 -230.67409635031 -8.672E-09 1.451E-10 3.548E-11
ETOT 8 -230.67409635031 -1.137E-13 1.731E-13 2.256E-14
ETOT 9 -230.67409635031 -2.274E-13 4.536E-13 1.866E-16
ETOT 10 -230.67409635031 2.842E-13 1.043E-15 2.352E-18
ETOT 11 -230.67409635031 2.842E-14 1.143E-15 3.304E-20
ETOT 12 -230.67409635031 -1.990E-13 9.732E-17 7.318E-23
At SCF step 12 max residual= 9.73E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t58o_DS2_1WF7
-open ddk wf file :t58o_DS2_1WF8
-open ddk wf file :t58o_DS2_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.607E-18; max= 97.318E-18
Seven components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.70937327E-01 eigvalue= -3.75793788E-02 local= -1.06318295E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -4.61348193E+02 Hartree= 2.62446704E+01 xc= -1.68721215E+01
7,8,9: eventually, occupation + non-local contributions
edocc= 2.20954841E+02 enl0= 1.96667288E-02 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.30674096E+02
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.2306740964E+03 Ha. Also 2DEtotal= -0.627696138235E+04 eV
( non-var. 2DEtotal : -2.3067409635E+02 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : homogeneous electric field 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
- dfpt_looppert: read the DDK wavefunctions from file: t58o_DS2_1WF9
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -228.13787660443 -2.281E+02 1.101E+02 1.124E+03
ETOT 2 -230.60180457159 -2.464E+00 1.122E-01 2.524E+01
ETOT 3 -230.67330974563 -7.151E-02 3.954E-03 3.234E-01
ETOT 4 -230.67409614986 -7.864E-04 1.267E-05 3.085E-04
ETOT 5 -230.67409652126 -3.714E-07 1.415E-07 5.263E-06
ETOT 6 -230.67409653253 -1.127E-08 9.461E-09 2.238E-06
ETOT 7 -230.67409654127 -8.738E-09 9.641E-09 3.774E-11
ETOT 8 -230.67409654127 -1.137E-13 5.435E-10 3.002E-13
ETOT 9 -230.67409654127 2.842E-13 4.887E-10 6.753E-16
ETOT 10 -230.67409654127 -1.705E-13 2.636E-11 4.266E-18
ETOT 11 -230.67409654127 2.274E-13 2.298E-11 4.567E-20
ETOT 12 -230.67409654127 -2.274E-13 1.270E-12 8.887E-23
ETOT 13 -230.67409654127 1.421E-13 1.105E-12 1.864E-25
ETOT 14 -230.67409654127 2.842E-14 6.368E-14 1.274E-27
ETOT 15 -230.67409654127 -2.842E-14 5.682E-14 2.410E-28
ETOT 16 -230.67409654127 5.684E-14 3.412E-15 2.221E-28
ETOT 17 -230.67409654127 0.000E+00 3.148E-15 1.672E-28
ETOT 18 -230.67409654127 0.000E+00 1.940E-16 1.294E-28
ETOT 19 -230.67409654127 0.000E+00 1.832E-16 1.322E-28
ETOT 20 -230.67409654127 0.000E+00 9.647E-17 1.530E-28
At SCF step 20 max residual= 9.65E-17 < tolwfr= 1.00E-16 =>converged.
-open ddk wf file :t58o_DS2_1WF7
-open ddk wf file :t58o_DS2_1WF8
-open ddk wf file :t58o_DS2_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.776E-18; max= 96.471E-18
Seven components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.70937329E-01 eigvalue= -3.75793788E-02 local= -1.06318295E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -4.61348193E+02 Hartree= 2.62446705E+01 xc= -1.68721215E+01
7,8,9: eventually, occupation + non-local contributions
edocc= 2.20954841E+02 enl0= 1.96667288E-02 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.30674097E+02
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.2306740965E+03 Ha. Also 2DEtotal= -0.627696138754E+04 eV
( non-var. 2DEtotal : -2.3067409654E+02 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
The violation of the charge neutrality conditions
by the effective charges is as follows :
atom electric field
displacement direction
1 1 -5.723321 0.000000
1 2 -0.000000 0.000000
1 3 -0.000000 0.000000
2 1 0.000000 0.000000
2 2 -5.723321 0.000000
2 3 0.000000 0.000000
3 1 -0.000000 0.000000
3 2 0.000000 0.000000
3 3 -5.723321 0.000000
Effective charge tensors after
imposition of the charge neutrality (if requested by user),
and eventual restriction to some part :
atom displacement
1 1 -1.142214E-05 -8.262982E-10 8.779390E-10
1 2 -4.747810E-10 -1.142239E-05 -3.192724E-10
1 3 6.300290E-10 1.358834E-10 -1.142239E-05
2 1 1.142214E-05 8.262982E-10 -8.779390E-10
2 2 4.747810E-10 1.142239E-05 3.192724E-10
2 3 -6.300290E-10 -1.358834E-10 1.142239E-05
Now, the imaginary part of the dynamical matrix is zeroed
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 17.6486459090 0.0000000000
1 1 2 1 8.8243229870 0.0000000000
1 1 3 1 8.8243229811 0.0000000000
1 1 1 2 -17.6487682704 0.0000000000
1 1 2 2 -8.8243841523 -0.0000000000
1 1 3 2 -8.8243841542 0.0000000000
1 1 1 4 -43.1131552313 0.0000000000
1 1 2 4 -0.0000000355 0.0000000000
1 1 3 4 -0.0000000373 0.0000000000
2 1 1 1 8.8243229853 0.0000000000
2 1 2 1 17.6486459611 0.0000000000
2 1 3 1 8.8243229743 0.0000000000
2 1 1 2 -8.8243841509 -0.0000000000
2 1 2 2 -17.6487683230 0.0000000000
2 1 3 2 -8.8243841599 -0.0000000000
2 1 1 4 0.0000000068 0.0000000000
2 1 2 4 -43.1131553574 0.0000000000
2 1 3 4 -0.0000000125 0.0000000000
3 1 1 1 8.8243229784 0.0000000000
3 1 2 1 8.8243229750 0.0000000000
3 1 3 1 17.6486459132 0.0000000000
3 1 1 2 -8.8243841567 0.0000000000
3 1 2 2 -8.8243841586 -0.0000000000
3 1 3 2 -17.6487682788 0.0000000000
3 1 1 4 -0.0000000349 0.0000000000
3 1 2 4 -0.0000000286 0.0000000000
3 1 3 4 -43.1131552461 0.0000000000
1 2 1 1 -17.6487682711 -0.0000000000
1 2 2 1 -8.8243841517 0.0000000000
1 2 3 1 -8.8243841572 -0.0000000000
1 2 1 2 17.6492418043 0.0000000000
1 2 2 2 8.8246209381 0.0000000000
1 2 3 2 8.8246209354 0.0000000000
1 2 1 4 -43.1130116912 0.0000000000
1 2 2 4 -0.0000000337 0.0000000000
1 2 3 4 -0.0000000411 0.0000000000
2 2 1 1 -8.8243841519 0.0000000000
2 2 2 1 -17.6487683231 -0.0000000000
2 2 3 1 -8.8243841589 0.0000000000
2 2 1 2 8.8246209372 0.0000000000
2 2 2 2 17.6492418966 0.0000000000
2 2 3 2 8.8246209314 0.0000000000
2 2 1 4 0.0000000111 0.0000000000
2 2 2 4 -43.1130118348 0.0000000000
2 2 3 4 -0.0000000081 0.0000000000
3 2 1 1 -8.8243841543 -0.0000000000
3 2 2 1 -8.8243841597 0.0000000000
3 2 3 1 -17.6487682789 -0.0000000000
3 2 1 2 8.8246209345 0.0000000000
3 2 2 2 8.8246209316 0.0000000000
3 2 3 2 17.6492417958 0.0000000000
3 2 1 4 -0.0000000346 0.0000000000
3 2 2 4 -0.0000000358 0.0000000000
3 2 3 4 -43.1130116979 0.0000000000
1 4 1 1 -43.1131552154 0.0000000000
1 4 2 1 0.0000000088 0.0000000000
1 4 3 1 -0.0000000329 0.0000000000
1 4 1 2 -43.1130116757 0.0000000000
1 4 2 2 0.0000000129 0.0000000000
1 4 3 2 -0.0000000335 0.0000000000
1 4 1 4 -230.6740965211 0.0000000000
1 4 2 4 76.8913654595 0.0000000000
1 4 3 4 76.8913655666 0.0000000000
2 4 1 1 -0.0000000362 0.0000000000
2 4 2 1 -43.1131553431 0.0000000000
2 4 3 1 -0.0000000306 0.0000000000
2 4 1 2 -0.0000000343 0.0000000000
2 4 2 2 -43.1130118203 0.0000000000
2 4 3 2 -0.0000000371 0.0000000000
2 4 1 4 76.8913654596 0.0000000000
2 4 2 4 -230.6740963505 0.0000000000
2 4 3 4 76.8913654844 0.0000000000
3 4 1 1 -0.0000000334 0.0000000000
3 4 2 1 0.0000000079 0.0000000000
3 4 3 1 -43.1131552240 0.0000000000
3 4 1 2 -0.0000000377 0.0000000000
3 4 2 2 0.0000000120 0.0000000000
3 4 3 2 -43.1130116768 0.0000000000
3 4 1 4 76.8913655671 0.0000000000
3 4 2 4 76.8913654829 0.0000000000
3 4 3 4 -230.6740965413 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.7931635269 0.0000000000
1 1 2 1 -0.0000000002 0.0000000000
1 1 3 1 0.0000000018 0.0000000000
1 1 1 2 -0.7931635269 0.0000000000
1 1 2 2 0.0000000002 0.0000000000
1 1 3 2 -0.0000000018 0.0000000000
2 1 1 1 -0.0000000003 0.0000000000
2 1 2 1 0.7931635266 0.0000000000
2 1 3 1 -0.0000000002 0.0000000000
2 1 1 2 0.0000000003 0.0000000000
2 1 2 2 -0.7931635266 0.0000000000
2 1 3 2 0.0000000002 0.0000000000
3 1 1 1 0.0000000020 0.0000000000
3 1 2 1 -0.0000000004 0.0000000000
3 1 3 1 0.7931635262 0.0000000000
3 1 1 2 -0.0000000020 0.0000000000
3 1 2 2 0.0000000004 0.0000000000
3 1 3 2 -0.7931635262 0.0000000000
1 2 1 1 -0.7931635269 0.0000000000
1 2 2 1 0.0000000003 0.0000000000
1 2 3 1 -0.0000000019 0.0000000000
1 2 1 2 0.7931635269 0.0000000000
1 2 2 2 -0.0000000003 0.0000000000
1 2 3 2 0.0000000019 0.0000000000
2 2 1 1 0.0000000002 0.0000000000
2 2 2 1 -0.7931635266 0.0000000000
2 2 3 1 0.0000000003 0.0000000000
2 2 1 2 -0.0000000002 0.0000000000
2 2 2 2 0.7931635266 0.0000000000
2 2 3 2 -0.0000000003 0.0000000000
3 2 1 1 -0.0000000019 0.0000000000
3 2 2 1 0.0000000002 0.0000000000
3 2 3 1 -0.7931635263 0.0000000000
3 2 1 2 0.0000000019 0.0000000000
3 2 2 2 -0.0000000002 0.0000000000
3 2 3 2 0.7931635263 0.0000000000
Dielectric tensor, in cartesian coordinates,
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 4 1 4 15.6756336285 -0.0000000000
1 4 2 4 0.0000000014 -0.0000000000
1 4 3 4 -0.0000000076 -0.0000000000
2 4 1 4 0.0000000015 -0.0000000000
2 4 2 4 15.6756336287 -0.0000000000
2 4 3 4 0.0000000006 -0.0000000000
3 4 1 4 -0.0000000076 -0.0000000000
3 4 2 4 0.0000000005 -0.0000000000
3 4 3 4 15.6756336298 -0.0000000000
Effective charges, in cartesian coordinates,
(from electric field response)
if specified in the inputs, charge neutrality has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 4 -0.0000114221 0.0000000000
2 1 1 4 -0.0000000005 0.0000000000
3 1 1 4 0.0000000006 0.0000000000
1 2 1 4 0.0000114221 0.0000000000
2 2 1 4 0.0000000005 0.0000000000
3 2 1 4 -0.0000000006 0.0000000000
1 1 2 4 -0.0000000008 0.0000000000
2 1 2 4 -0.0000114224 0.0000000000
3 1 2 4 0.0000000001 0.0000000000
1 2 2 4 0.0000000008 0.0000000000
2 2 2 4 0.0000114224 0.0000000000
3 2 2 4 -0.0000000001 0.0000000000
1 1 3 4 0.0000000009 0.0000000000
2 1 3 4 -0.0000000003 0.0000000000
3 1 3 4 -0.0000114224 0.0000000000
1 2 3 4 -0.0000000009 0.0000000000
2 2 3 4 0.0000000003 0.0000000000
3 2 3 4 0.0000114224 0.0000000000
Effective charges, in cartesian coordinates,
(from phonon response)
if specified in the inputs, charge neutrality has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 4 1 1 -0.0000114221 0.0000000000
2 4 1 1 -0.0000000008 0.0000000000
3 4 1 1 0.0000000009 0.0000000000
1 4 2 1 -0.0000000004 0.0000000000
2 4 2 1 -0.0000114223 0.0000000000
3 4 2 1 -0.0000000003 0.0000000000
1 4 3 1 0.0000000006 0.0000000000
2 4 3 1 0.0000000001 0.0000000000
3 4 3 1 -0.0000114224 0.0000000000
1 4 1 2 0.0000114221 0.0000000000
2 4 1 2 0.0000000008 0.0000000000
3 4 1 2 -0.0000000009 0.0000000000
1 4 2 2 0.0000000004 0.0000000000
2 4 2 2 0.0000114223 0.0000000000
3 4 2 2 0.0000000003 0.0000000000
1 4 3 2 -0.0000000006 0.0000000000
2 4 3 2 -0.0000000001 0.0000000000
3 4 3 2 0.0000114224 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 8.511904E-03 8.511904E-03
8.511904E-03
Phonon energies in meV :
- 0.000000E+00 0.000000E+00 0.000000E+00 2.316207E+02 2.316207E+02
- 2.316207E+02
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 1.868147E+03 1.868147E+03
- 1.868147E+03
Phonon frequencies in Thz :
- 0.000000E+00 0.000000E+00 0.000000E+00 5.600564E+01 5.600564E+01
- 5.600564E+01
Phonon energies in Kelvin :
- 0.000000E+00 0.000000E+00 0.000000E+00 2.687844E+03 2.687844E+03
- 2.687844E+03
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 1.00000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 8.511904E-03 8.511904E-03
8.511904E-03
Phonon energies in meV :
- 0.000000E+00 0.000000E+00 0.000000E+00 2.316207E+02 2.316207E+02
- 2.316207E+02
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 1.868147E+03 1.868147E+03
- 1.868147E+03
Phonon frequencies in Thz :
- 0.000000E+00 0.000000E+00 0.000000E+00 5.600564E+01 5.600564E+01
- 5.600564E+01
Phonon energies in Kelvin :
- 0.000000E+00 0.000000E+00 0.000000E+00 2.687844E+03 2.687844E+03
- 2.687844E+03
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 0.00000 1.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 8.511904E-03 8.511904E-03
8.511904E-03
Phonon energies in meV :
- 0.000000E+00 0.000000E+00 0.000000E+00 2.316207E+02 2.316207E+02
- 2.316207E+02
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 1.868147E+03 1.868147E+03
- 1.868147E+03
Phonon frequencies in Thz :
- 0.000000E+00 0.000000E+00 0.000000E+00 5.600564E+01 5.600564E+01
- 5.600564E+01
Phonon energies in Kelvin :
- 0.000000E+00 0.000000E+00 0.000000E+00 2.687844E+03 2.687844E+03
- 2.687844E+03
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 0.00000 0.00000 1.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 8.511904E-03 8.511904E-03
8.511904E-03
Phonon energies in meV :
- 0.000000E+00 0.000000E+00 0.000000E+00 2.316207E+02 2.316207E+02
- 2.316207E+02
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 1.868147E+03 1.868147E+03
- 1.868147E+03
Phonon frequencies in Thz :
- 0.000000E+00 0.000000E+00 0.000000E+00 5.600564E+01 5.600564E+01
- 5.600564E+01
Phonon energies in Kelvin :
- 0.000000E+00 0.000000E+00 0.000000E+00 2.687844E+03 2.687844E+03
- 2.687844E+03
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 116, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
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 : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3354992 3.3354992 G(1)= -0.1499026 0.1499026 0.1499026
R(2)= 3.3354992 0.0000000 3.3354992 G(2)= 0.1499026 -0.1499026 0.1499026
R(3)= 3.3354992 3.3354992 0.0000000 G(3)= 0.1499026 0.1499026 -0.1499026
Unit cell volume ucvol= 7.4218556E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09552
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t58o_DS1_WFK
================================================================================
prteigrs : about to open file t58o_DS4_EIG
Non-SCF case, kpt 1 ( 0.00667 0.00000 0.00000), residuals and eigenvalues=
6.79E-17 1.72E-18 3.58E-17 2.15E-17 5.86E-17 1.24E-17 8.29E-17 1.46E-17
1.40E-17 2.61E-17 1.03E-16 2.39E-06
-3.1561E-01 5.2069E-01 5.2096E-01 5.2096E-01 7.5493E-01 7.5493E-01
7.5499E-01 9.9996E-01 1.1951E+00 1.4843E+00 1.4843E+00 1.5106E+00
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3354992, 3.3354992, ]
- [ 3.3354992, 0.0000000, 3.3354992, ]
- [ 3.3354992, 3.3354992, 0.0000000, ]
lattice_lengths: [ 4.71711, 4.71711, 4.71711, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.4218556E+01
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 8.705E-17, diffor: 0.000E+00, }
etotal : -1.16921256E+01
entropy : 0.00000000E+00
fermie : 5.21038707E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.79819072
2 2.00000 4.91959914
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.789E-18; max= 87.053E-18
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 0.88253506645871 0.88253506645871 0.88253506645871
length scales= 6.670998313100 6.670998313100 6.670998313100 bohr
= 3.530140265835 3.530140265835 3.530140265835 angstroms
prteigrs : about to open file t58o_DS4_EIG
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0067 0.0000 0.0000 (reduced coord)
-0.31561 0.52069 0.52096 0.52096 0.75493 0.75493 0.75499 0.99996
1.19514 1.48425 1.48425 1.51061
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0067 0.0000 0.0000 (reduced coord)
-8.58822 14.16871 14.17596 14.17596 20.54264 20.54264 20.54431 27.21030
32.52149 40.38856 40.38856 41.10587
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 116, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 4.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3354992 3.3354992 G(1)= -0.1499026 0.1499026 0.1499026
R(2)= 3.3354992 0.0000000 3.3354992 G(2)= 0.1499026 -0.1499026 0.1499026
R(3)= 3.3354992 3.3354992 0.0000000 G(3)= 0.1499026 0.1499026 -0.1499026
Unit cell volume ucvol= 7.4218556E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0067 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09340
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 2 ipert= 1
3) idir= 3 ipert= 1
4) idir= 1 ipert= 2
5) idir= 2 ipert= 2
6) idir= 3 ipert= 2
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.006667 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 11397.059815277 1.115E+04 3.442E+02 5.818E+10
ETOT 2 36363.152210106 2.497E+04 2.524E+03 1.856E+11
ETOT 3 19.797417855276 -3.634E+04 7.577E+02 4.153E+06
ETOT 4 18.969969981646 -8.274E-01 1.920E+00 8.655E+04
ETOT 5 18.952676857667 -1.729E-02 4.615E+00 4.460E+02
ETOT 6 18.952563409271 -1.134E-04 6.429E-02 1.242E-02
ETOT 7 18.952549969950 -1.344E-05 1.142E-01 1.177E+00
ETOT 8 18.952549783404 -1.865E-07 1.719E-03 2.294E-01
ETOT 9 18.952549737338 -4.607E-08 2.899E-03 4.431E-05
ETOT 10 18.952549737330 -8.356E-12 4.297E-05 1.354E-06
ETOT 11 18.952549737329 -7.958E-13 7.450E-05 8.804E-09
ETOT 12 18.952549737329 3.126E-13 9.921E-07 1.324E-11
ETOT 13 18.952549737329 -4.547E-13 1.802E-06 5.433E-13
ETOT 14 18.952549737329 -1.705E-13 2.303E-08 1.047E-13
ETOT 15 18.952549737329 -2.842E-14 4.315E-08 3.396E-16
ETOT 16 18.952549737328 -1.421E-13 6.052E-10 2.035E-18
ETOT 17 18.952549737329 3.695E-13 1.118E-09 1.385E-19
ETOT 18 18.952549737329 3.126E-13 1.794E-11 5.813E-22
ETOT 19 18.952549737329 -5.116E-13 3.266E-11 1.290E-22
ETOT 20 18.952549737329 5.400E-13 5.594E-13 5.632E-22
ETOT 21 18.952549737329 8.527E-14 1.014E-12 2.028E-21
ETOT 22 18.952549737329 -5.400E-13 1.763E-14 1.239E-21
ETOT 23 18.952549737329 2.842E-13 3.194E-14 2.757E-21
ETOT 24 18.952549737329 8.527E-14 5.569E-16 3.684E-22
ETOT 25 18.952549737329 -2.842E-14 1.008E-15 9.410E-22
ETOT 26 18.952549737329 1.137E-13 9.779E-17 8.312E-23
At SCF step 26 max residual= 9.78E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 56.839E-18; max= 97.792E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.93554937E+02 eigvalue= -1.38449568E+01 local= -8.22636541E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.90908730E+02 Hartree= 6.62086113E+01 xc= -8.24712687E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.88860305E+01 enl0= 5.15352195E+01 enl1= -2.60749392E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.25829061E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 3.35591145E+01 fr.nonlo= 1.52998630E+02 Ewald= 6.02781924E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.12473741E+01 frxc 2 = 9.19304716E+00
Resulting in :
2DEtotal= 0.1895254974E+02 Ha. Also 2DEtotal= 0.515725106028E+03 eV
(2DErelax= -2.2582906074E+02 Ha. 2DEnonrelax= 2.4478161048E+02 Ha)
( non-var. 2DEtotal : 1.8952549746E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.006667 0.000000 0.000000
Perturbation : displacement of atom 1 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: 5, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 25.940780705717 -1.787E+02 6.480E-01 3.974E+03
ETOT 2 17.911272539681 -8.030E+00 3.972E-01 9.855E+01
ETOT 3 17.645137913058 -2.661E-01 2.843E-03 2.182E+00
ETOT 4 17.643448044383 -1.690E-03 1.932E-04 3.283E+00
ETOT 5 17.643443792902 -4.251E-06 1.168E-04 1.420E+00
ETOT 6 17.643442659298 -1.134E-06 8.261E-06 9.652E-06
ETOT 7 17.643442658268 -1.030E-09 5.938E-06 1.170E-06
ETOT 8 17.643442654090 -4.178E-09 4.363E-07 2.092E-08
ETOT 9 17.643442654026 -6.415E-11 3.154E-07 2.137E-09
ETOT 10 17.643442654026 2.842E-13 2.305E-08 3.297E-09
ETOT 11 17.643442654027 5.684E-14 1.676E-08 8.463E-14
ETOT 12 17.643442654027 1.705E-13 1.217E-09 4.157E-14
ETOT 13 17.643442654026 -2.274E-13 8.904E-10 1.823E-16
ETOT 14 17.643442654027 1.705E-13 6.416E-11 5.314E-18
ETOT 15 17.643442654026 -2.274E-13 4.758E-11 9.399E-21
ETOT 16 17.643442654026 5.684E-14 3.399E-12 1.932E-20
ETOT 17 17.643442654026 -1.705E-13 2.567E-12 5.139E-23
ETOT 18 17.643442654026 1.137E-13 1.822E-13 1.346E-22
ETOT 19 17.643442654027 1.137E-13 1.399E-13 1.982E-21
ETOT 20 17.643442654026 -5.684E-14 9.887E-15 2.546E-22
ETOT 21 17.643442654027 5.684E-14 7.670E-15 8.058E-22
ETOT 22 17.643442654027 0.000E+00 5.405E-16 1.704E-21
ETOT 23 17.643442654027 2.842E-14 4.216E-16 1.466E-21
ETOT 24 17.643442654027 -2.842E-14 9.622E-17 1.202E-21
At SCF step 24 max residual= 9.62E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 39.821E-18; max= 96.216E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.94077226E+02 eigvalue= -1.39325416E+01 local= -8.24237749E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.02466262E+02 Hartree= 2.33003671E+01 xc= -8.65077985E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.31051682E+01 enl0= 5.14786682E+01 enl1= -2.71442404E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.86954333E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 3.35591146E+01 fr.nonlo= 1.52998630E+02 Ewald= 2.00943577E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.12473741E+01 frxc 2 = 9.19304716E+00
Resulting in :
2DEtotal= 0.1764344265E+02 Ha. Also 2DEtotal= 0.480102490671E+03 eV
(2DErelax= -1.8695433313E+02 Ha. 2DEnonrelax= 2.0459777579E+02 Ha)
( non-var. 2DEtotal : 1.7643442685E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.006667 0.000000 0.000000
Perturbation : displacement of atom 1 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: 5, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 25.939959235704 -1.787E+02 7.186E-01 3.974E+03
ETOT 2 17.911240501533 -8.029E+00 3.972E-01 9.803E+01
ETOT 3 17.645184539285 -2.661E-01 2.994E-03 1.092E+00
ETOT 4 17.643494277379 -1.690E-03 3.962E-04 8.652E-01
ETOT 5 17.643489831415 -4.446E-06 8.991E-05 1.345E+00
ETOT 6 17.643489358705 -4.727E-07 1.341E-05 3.336E-05
ETOT 7 17.643489356921 -1.784E-09 4.553E-06 1.032E-07
ETOT 8 17.643489356716 -2.049E-10 7.822E-07 4.710E-08
ETOT 9 17.643489356548 -1.679E-10 2.669E-07 1.644E-10
ETOT 10 17.643489356549 3.695E-13 4.614E-08 4.663E-10
ETOT 11 17.643489356549 2.274E-13 1.581E-08 2.042E-12
ETOT 12 17.643489356549 -2.274E-13 2.716E-09 1.233E-14
ETOT 13 17.643489356549 4.832E-13 9.402E-10 7.323E-17
ETOT 14 17.643489356549 -4.547E-13 1.601E-10 1.653E-18
ETOT 15 17.643489356548 -1.705E-13 5.638E-11 1.122E-20
ETOT 16 17.643489356548 -5.684E-14 9.515E-12 9.314E-21
ETOT 17 17.643489356548 -2.842E-14 3.418E-12 1.169E-20
ETOT 18 17.643489356548 0.000E+00 5.735E-13 1.952E-21
ETOT 19 17.643489356548 1.137E-13 2.091E-13 2.116E-20
ETOT 20 17.643489356548 -1.421E-13 3.495E-14 5.164E-21
ETOT 21 17.643489356548 2.842E-14 1.285E-14 1.987E-21
ETOT 22 17.643489356548 1.421E-13 2.142E-15 2.918E-21
ETOT 23 17.643489356548 -1.137E-13 7.903E-16 8.616E-22
ETOT 24 17.643489356548 -2.842E-14 1.316E-16 4.501E-21
ETOT 25 17.643489356548 -8.527E-14 8.590E-17 9.958E-21
At SCF step 25 max residual= 8.59E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.039E-18; max= 85.895E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.94040523E+02 eigvalue= -1.39250371E+01 local= -8.24114783E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.02466173E+02 Hartree= 2.33003554E+01 xc= -8.65077369E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.31193409E+01 enl0= 5.14813565E+01 enl1= -2.71442399E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.86954286E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 3.35591146E+01 fr.nonlo= 1.52998630E+02 Ewald= 2.00943577E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.12473741E+01 frxc 2 = 9.19304716E+00
Resulting in :
2DEtotal= 0.1764348936E+02 Ha. Also 2DEtotal= 0.480103761511E+03 eV
(2DErelax= -1.8695428636E+02 Ha. 2DEnonrelax= 2.0459777572E+02 Ha)
( non-var. 2DEtotal : 1.7643489373E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.006667 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 11397.050594690 1.115E+04 3.444E+02 5.818E+10
ETOT 2 36363.112600070 2.497E+04 2.524E+03 1.856E+11
ETOT 3 19.797996753540 -3.634E+04 7.598E+02 4.153E+06
ETOT 4 18.970531579668 -8.275E-01 1.875E+00 8.652E+04
ETOT 5 18.953242721404 -1.729E-02 4.689E+00 4.456E+02
ETOT 6 18.953129454782 -1.133E-04 6.232E-02 1.260E-02
ETOT 7 18.953116029185 -1.343E-05 1.144E-01 1.182E+00
ETOT 8 18.953115839805 -1.894E-07 1.669E-03 2.203E-01
ETOT 9 18.953115795594 -4.421E-08 2.880E-03 4.497E-05
ETOT 10 18.953115795585 -8.839E-12 4.219E-05 1.345E-06
ETOT 11 18.953115795585 -3.411E-13 7.441E-05 8.748E-09
ETOT 12 18.953115795584 -5.969E-13 1.011E-06 1.571E-11
ETOT 13 18.953115795584 -3.126E-13 1.838E-06 8.897E-13
ETOT 14 18.953115795584 1.421E-13 2.327E-08 4.889E-14
ETOT 15 18.953115795585 6.821E-13 4.389E-08 8.606E-16
ETOT 16 18.953115795584 -9.948E-13 5.645E-10 3.309E-19
ETOT 17 18.953115795586 1.620E-12 1.070E-09 1.662E-20
ETOT 18 18.953115795586 -1.137E-13 1.517E-11 6.544E-21
ETOT 19 18.953115795585 -6.253E-13 2.824E-11 9.328E-21
ETOT 20 18.953115795585 1.421E-13 4.422E-13 1.285E-20
ETOT 21 18.953115795585 8.527E-14 8.142E-13 1.117E-20
ETOT 22 18.953115795585 2.274E-13 1.336E-14 2.412E-20
ETOT 23 18.953115795585 -5.684E-14 2.451E-14 4.541E-20
ETOT 24 18.953115795585 -2.842E-13 4.077E-16 5.645E-21
ETOT 25 18.953115795586 6.537E-13 7.470E-16 3.607E-21
ETOT 26 18.953115795585 -1.990E-13 9.828E-17 1.375E-21
At SCF step 26 max residual= 9.83E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 57.434E-18; max= 98.279E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.93594681E+02 eigvalue= -1.38531610E+01 local= -8.22728073E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.90909378E+02 Hartree= 6.62085777E+01 xc= -8.24707736E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.88705110E+01 enl0= 5.15289326E+01 enl1= -2.60749935E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.25829656E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 3.35590570E+01 fr.nonlo= 1.52998493E+02 Ewald= 6.02781924E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.12462100E+01 frxc 2 = 9.19323942E+00
Resulting in :
2DEtotal= 0.1895311580E+02 Ha. Also 2DEtotal= 0.515740509257E+03 eV
(2DErelax= -2.2582965644E+02 Ha. 2DEnonrelax= 2.4478277224E+02 Ha)
( non-var. 2DEtotal : 1.8953115803E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.006667 0.000000 0.000000
Perturbation : displacement of atom 2 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: 5, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 25.941403632988 -1.787E+02 6.471E-01 3.974E+03
ETOT 2 17.911874272104 -8.030E+00 4.007E-01 9.870E+01
ETOT 3 17.645736498438 -2.661E-01 2.726E-03 2.561E+00
ETOT 4 17.644046749543 -1.690E-03 2.207E-04 4.099E+00
ETOT 5 17.644042452946 -4.297E-06 8.652E-05 1.317E+00
ETOT 6 17.644041202025 -1.251E-06 1.206E-05 9.146E-06
ETOT 7 17.644041201136 -8.884E-10 4.450E-06 1.377E-06
ETOT 8 17.644041196098 -5.038E-09 6.610E-07 1.714E-08
ETOT 9 17.644041196043 -5.579E-11 2.448E-07 3.837E-10
ETOT 10 17.644041196042 -1.990E-13 3.618E-08 1.210E-09
ETOT 11 17.644041196043 3.126E-13 1.348E-08 3.003E-13
ETOT 12 17.644041196043 2.842E-13 1.979E-09 1.148E-14
ETOT 13 17.644041196043 -5.684E-14 7.438E-10 2.380E-18
ETOT 14 17.644041196043 -3.411E-13 1.082E-10 2.964E-18
ETOT 15 17.644041196043 2.842E-14 4.133E-11 1.871E-19
ETOT 16 17.644041196043 -1.137E-13 5.952E-12 2.817E-20
ETOT 17 17.644041196043 2.558E-13 2.323E-12 1.431E-21
ETOT 18 17.644041196043 -1.137E-13 3.319E-13 4.857E-22
ETOT 19 17.644041196043 -2.842E-14 1.320E-13 2.003E-21
ETOT 20 17.644041196043 2.842E-14 1.877E-14 4.345E-22
ETOT 21 17.644041196043 -2.842E-14 7.552E-15 1.704E-21
ETOT 22 17.644041196043 0.000E+00 1.070E-15 4.345E-22
ETOT 23 17.644041196043 8.527E-14 4.330E-16 2.517E-21
ETOT 24 17.644041196043 0.000E+00 9.822E-17 1.451E-21
At SCF step 24 max residual= 9.82E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 22.310E-18; max= 98.223E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.94073995E+02 eigvalue= -1.39317614E+01 local= -8.24233105E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.02466990E+02 Hartree= 2.33003716E+01 xc= -8.65073921E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.31067121E+01 enl0= 5.14796285E+01 enl1= -2.71442803E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.86954896E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 3.35590571E+01 fr.nonlo= 1.52998493E+02 Ewald= 2.00943577E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.12462100E+01 frxc 2 = 9.19323942E+00
Resulting in :
2DEtotal= 0.1764404120E+02 Ha. Also 2DEtotal= 0.480118777827E+03 eV
(2DErelax= -1.8695489642E+02 Ha. 2DEnonrelax= 2.0459893761E+02 Ha)
( non-var. 2DEtotal : 1.7644041216E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.006667 0.000000 0.000000
Perturbation : displacement of atom 2 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: 5, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 25.940472150643 -1.787E+02 7.194E-01 3.974E+03
ETOT 2 17.911805658009 -8.029E+00 4.049E-01 9.801E+01
ETOT 3 17.645751775570 -2.661E-01 2.974E-03 1.048E+00
ETOT 4 17.644061482798 -1.690E-03 3.910E-04 7.666E-01
ETOT 5 17.644057010223 -4.473E-06 9.006E-05 1.283E+00
ETOT 6 17.644056583299 -4.269E-07 1.316E-05 3.636E-05
ETOT 7 17.644056581435 -1.864E-09 4.576E-06 1.448E-08
ETOT 8 17.644056581438 3.240E-12 7.695E-07 8.438E-09
ETOT 9 17.644056581406 -3.217E-11 2.685E-07 1.942E-10
ETOT 10 17.644056581407 9.948E-13 4.533E-08 5.901E-10
ETOT 11 17.644056581407 0.000E+00 1.590E-08 1.388E-12
ETOT 12 17.644056581407 -1.137E-13 2.666E-09 2.661E-13
ETOT 13 17.644056581407 1.421E-13 9.447E-10 3.778E-16
ETOT 14 17.644056581407 1.421E-13 1.570E-10 1.910E-18
ETOT 15 17.644056581407 2.842E-14 5.661E-11 9.003E-21
ETOT 16 17.644056581407 1.137E-13 9.325E-12 1.482E-21
ETOT 17 17.644056581407 0.000E+00 3.430E-12 1.905E-21
ETOT 18 17.644056581407 0.000E+00 5.617E-13 1.670E-22
ETOT 19 17.644056581407 0.000E+00 2.096E-13 5.640E-21
ETOT 20 17.644056581407 8.527E-14 3.420E-14 1.952E-21
ETOT 21 17.644056581407 -2.842E-14 1.287E-14 5.136E-21
ETOT 22 17.644056581407 5.684E-14 2.094E-15 5.352E-23
ETOT 23 17.644056581407 -8.527E-14 7.908E-16 2.391E-21
ETOT 24 17.644056581407 -1.705E-13 1.285E-16 2.350E-21
ETOT 25 17.644056581407 1.990E-13 8.911E-17 1.975E-21
At SCF step 25 max residual= 8.91E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.846E-18; max= 89.114E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.94082476E+02 eigvalue= -1.39336953E+01 local= -8.24208048E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.02466868E+02 Hartree= 2.33003428E+01 xc= -8.65073121E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.31029604E+01 enl0= 5.14743325E+01 enl1= -2.71442894E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.86954881E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 3.35590570E+01 fr.nonlo= 1.52998493E+02 Ewald= 2.00943577E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.12462100E+01 frxc 2 = 9.19323942E+00
Resulting in :
2DEtotal= 0.1764405658E+02 Ha. Also 2DEtotal= 0.480119196484E+03 eV
(2DErelax= -1.8695488089E+02 Ha. 2DEnonrelax= 2.0459893747E+02 Ha)
( non-var. 2DEtotal : 1.7644056593E+01 Ha)
Components of the Sternheimer part only of the second-order derivatives of the electronic energy,
EIGR2D, in Ha unit.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 -1.0494804457E+00 0.0000000000E+00
1 1 2 1 -5.2711915705E-01 -7.5181575983E-04
1 1 3 1 -5.2734044000E-01 -3.2125191911E-04
2 1 1 1 -5.2711915705E-01 7.5181575983E-04
2 1 2 1 -1.0548119182E+00 0.0000000000E+00
2 1 3 1 -5.2741357590E-01 -3.1186319911E-06
3 1 1 1 -5.2734044000E-01 3.2125191911E-04
3 1 2 1 -5.2741357590E-01 3.1186319911E-06
3 1 3 1 -1.0548839339E+00 0.0000000000E+00
Components of second-order derivatives of the electronic energy, EIGI2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 2.9939703021E+03 0.0000000000E+00
1 1 2 1 -4.3545507194E-03 -1.9660582076E-03
1 1 3 1 -2.0941941299E-03 -1.2170683203E-03
2 1 1 1 -4.3545507194E-03 1.9660582076E-03
2 1 2 1 7.6244900716E-09 0.0000000000E+00
2 1 3 1 3.8450954931E-09 3.9495320695E-10
3 1 1 1 -2.0941941299E-03 1.2170683203E-03
3 1 2 1 3.8450954931E-09 -3.9495320695E-10
3 1 3 1 1.9595733283E-09 0.0000000000E+00
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 18.9525497457 0.0000000000
1 1 2 1 8.8217451658 -0.0000828818
1 1 3 1 8.8217659927 -0.0000462231
1 1 1 2 -16.3243675435 0.2433627889
1 1 2 2 -8.8184855823 0.1027751845
1 1 3 2 -8.8184941090 0.1027048729
2 1 1 1 8.8217451749 0.0000828829
2 1 2 1 17.6434426854 -0.0000000000
2 1 3 1 8.8217585503 -0.0000010372
2 1 1 2 -8.8183105124 0.1025353878
2 1 2 2 -17.6368359504 0.2052409878
2 1 3 2 -8.8184826597 0.1026543802
3 1 1 1 8.8217660085 0.0000462220
3 1 2 1 8.8217585586 0.0000010373
3 1 3 1 17.6434893733 0.0000000000
3 1 1 2 -8.8184188014 0.1026025538
3 1 2 2 -8.8184805067 0.1026524236
3 1 3 2 -17.6369092936 0.2052793865
1 2 1 1 -16.3243675416 -0.2433627886
1 2 2 1 -8.8183104933 -0.1025353857
1 2 3 1 -8.8184187931 -0.1026025546
1 2 1 2 18.9531158030 0.0000000000
1 2 2 2 8.8220351728 -0.0001512646
1 2 3 2 8.8220456577 -0.0000538633
2 2 1 1 -8.8184855917 -0.1027751844
2 2 2 1 -17.6368359330 -0.2052409846
2 2 3 1 -8.8184805081 -0.1026524239
2 2 1 2 8.8220351885 0.0001512650
2 2 2 2 17.6440412164 0.0000000000
2 2 3 2 8.8220305812 -0.0000010950
3 2 1 1 -8.8184941128 -0.1027048727
3 2 2 1 -8.8184826450 -0.1026543776
3 2 3 1 -17.6369092863 -0.2052793851
3 2 1 2 8.8220456785 0.0000538651
3 2 2 2 8.8220305851 0.0000010958
3 2 3 2 17.6440565929 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.8223404992 0.0000000000
1 1 2 1 -0.0294145495 0.0000020307
1 1 3 1 -0.0294157114 0.0000037715
1 1 1 2 -0.7631387400 0.0100797664
1 1 2 2 -0.0294913104 -0.0008564557
1 1 3 2 -0.0294883007 -0.0008614293
2 1 1 1 -0.0294145499 -0.0000020307
2 1 2 1 0.8223411685 -0.0000000001
2 1 3 1 0.0294172930 -0.0000016475
2 1 1 2 -0.0294945981 -0.0008519453
2 1 2 2 -0.7631364814 0.0100797944
2 1 3 2 0.0294887495 0.0008603323
3 1 1 1 -0.0294157122 -0.0000037715
3 1 2 1 0.0294172927 0.0000016476
3 1 3 1 0.8223392962 0.0000000000
3 1 1 2 -0.0294962654 -0.0008505645
3 1 2 2 0.0294932329 0.0008541538
3 1 3 2 -0.7631312315 0.0100799358
1 2 1 1 -0.7631387394 -0.0100797663
1 2 2 1 -0.0294945988 0.0008519452
1 2 3 1 -0.0294962654 0.0008505646
1 2 1 2 0.8223660375 -0.0000000000
1 2 2 2 -0.0294149391 0.0000023715
1 2 3 2 -0.0294151588 0.0000068474
2 2 1 1 -0.0294913098 0.0008564558
2 2 2 1 -0.7631364812 -0.0100797944
2 2 3 1 0.0294932331 -0.0008541538
2 2 1 2 -0.0294149399 -0.0000023715
2 2 2 2 0.8223673934 0.0000000000
2 2 3 2 0.0294160428 -0.0000043773
3 2 1 1 -0.0294883001 0.0008614293
3 2 2 1 0.0294887489 -0.0008603324
3 2 3 1 -0.7631312311 -0.0100799357
3 2 1 2 -0.0294151597 -0.0000068473
3 2 2 2 0.0294160426 0.0000043774
3 2 3 2 0.8223664507 -0.0000000001
Phonon wavevector (reduced coordinates) : 0.00667 0.00000 0.00000
Phonon energies in Hartree :
1.078204E-04 1.087052E-04 2.842738E-03 8.509507E-03 8.509994E-03
8.510018E-03
Phonon energies in meV :
- 2.933941E+00 2.958019E+00 7.735483E+01 2.315555E+02 2.315687E+02
- 2.315694E+02
Phonon frequencies in cm-1 :
- 2.366384E+01 2.385804E+01 6.239088E+02 1.867621E+03 1.867728E+03
- 1.867733E+03
Phonon frequencies in Thz :
- 7.094239E-01 7.152459E-01 1.870432E+01 5.598987E+01 5.599307E+01
- 5.599323E+01
Phonon energies in Kelvin :
- 3.404694E+01 3.432635E+01 8.976645E+02 2.687087E+03 2.687240E+03
- 2.687248E+03
Components of second-order derivatives of the electronic energy, EIGR2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 -4.4338687018E+02 0.0000000000E+00
1 1 2 1 -8.4301021324E-01 2.7681540277E-04
1 1 3 1 -8.4334782560E-01 1.7370222401E-04
2 1 1 1 -8.4301021324E-01 -2.7681540277E-04
2 1 2 1 -1.6873138465E+00 0.0000000000E+00
2 1 3 1 -8.4365743279E-01 -1.1631210592E-07
3 1 1 1 -8.4334782560E-01 -1.7370222401E-04
3 1 2 1 -8.4365743279E-01 1.1631210593E-07
3 1 3 1 -1.6873165461E+00 0.0000000000E+00
Components of second-order derivatives of the electronic energy, EIGI2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 2.9939703021E+03 0.0000000000E+00
1 1 2 1 -4.3545507194E-03 -1.9660582076E-03
1 1 3 1 -2.0941941299E-03 -1.2170683203E-03
2 1 1 1 -4.3545507194E-03 1.9660582076E-03
2 1 2 1 7.6244900716E-09 0.0000000000E+00
2 1 3 1 3.8450954931E-09 3.9495320695E-10
3 1 1 1 -2.0941941299E-03 1.2170683203E-03
3 1 2 1 3.8450954931E-09 -3.9495320695E-10
3 1 3 1 1.9595733283E-09 0.0000000000E+00
================================================================================
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
Warning : the total shift must be computed through anaddb,
here, only the contribution of one q point is printed.
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.31566 0.52104 0.52104 0.52104 0.75482 0.75482 0.75482 0.99990
1.19500 1.48731 1.48731 1.51083
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-8.58958 14.17818 14.17818 14.17818 20.53956 20.53956 20.53956 27.20858
32.51757 40.47171 40.47171 41.11182
prteigrs : prtvol=0 or 1, do not print more k-points.
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.49924 1.23249 1.23249 1.23249 -1.56375 -1.56375 -1.56375 -0.64040
-1.36478 15.38371 15.38371 1.62267
prteigrs : prtvol=0 or 1, do not print more k-points.
Fan corrections to eigenvalues at T=0 ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-13.58490 33.53781 33.53781 33.53781 -42.55189 -42.55189 -42.55189 -17.42626
-37.13762 418.61196 418.61196 44.15505
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 116, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 4.
mkfilename : getddb/=0, take file _DDB from output of DATASET 3.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3354992 3.3354992 G(1)= -0.1499026 0.1499026 0.1499026
R(2)= 3.3354992 0.0000000 3.3354992 G(2)= 0.1499026 -0.1499026 0.1499026
R(3)= 3.3354992 3.3354992 0.0000000 G(3)= 0.1499026 0.1499026 -0.1499026
Unit cell volume ucvol= 7.4218556E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0067 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09340
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 2 ipert= 1
3) idir= 3 ipert= 1
4) idir= 1 ipert= 2
5) idir= 2 ipert= 2
6) idir= 3 ipert= 2
================================================================================
==== Info on the Cryst% object ====
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3354992 3.3354992 G(1)= -0.1499026 0.1499026 0.1499026
R(2)= 3.3354992 0.0000000 3.3354992 G(2)= 0.1499026 -0.1499026 0.1499026
R(3)= 3.3354992 3.3354992 0.0000000 G(3)= 0.1499026 0.1499026 -0.1499026
Unit cell volume ucvol= 7.4218556E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Time-reversal symmetry is present
Reduced atomic positions [iatom, xred, symbol]:
1) 0.0000000 0.0000000 0.0000000 C
2) 0.2500000 0.2500000 0.2500000 C
DDB file with 1 blocks has been read.
================================================================================
Dielectric Tensor and Effective Charges
anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma,
and impose the ASR on the effective charges
Effective charge tensors after
imposition of the charge neutrality (if requested by user),
and eventual restriction to some part :
atom displacement
1 1 -2.861672E+00 -1.428695E-09 -1.171180E-08
1 2 1.789126E-09 -2.861672E+00 1.615642E-09
1 3 -1.337476E-08 5.308276E-10 -2.861672E+00
2 1 -2.861649E+00 2.238425E-10 -1.346767E-08
2 2 2.738621E-09 -2.861649E+00 2.254178E-09
2 3 -1.463475E-08 2.591196E-10 -2.861649E+00
Now, the imaginary part of the dynamical matrix is zeroed
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.006667 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 11397.059815277 1.115E+04 3.442E+02 5.818E+10
ETOT 2 36363.152210106 2.497E+04 2.524E+03 1.856E+11
ETOT 3 19.797417855276 -3.634E+04 7.577E+02 4.153E+06
ETOT 4 18.969969981646 -8.274E-01 1.920E+00 8.655E+04
ETOT 5 18.952676857667 -1.729E-02 4.615E+00 4.460E+02
ETOT 6 18.952563409271 -1.134E-04 6.429E-02 1.242E-02
ETOT 7 18.952549969950 -1.344E-05 1.142E-01 1.177E+00
ETOT 8 18.952549783404 -1.865E-07 1.719E-03 2.294E-01
ETOT 9 18.952549737338 -4.607E-08 2.899E-03 4.431E-05
ETOT 10 18.952549737330 -8.356E-12 4.297E-05 1.354E-06
ETOT 11 18.952549737329 -7.958E-13 7.450E-05 8.804E-09
ETOT 12 18.952549737329 3.126E-13 9.921E-07 1.324E-11
ETOT 13 18.952549737329 -4.547E-13 1.802E-06 5.433E-13
ETOT 14 18.952549737329 -1.705E-13 2.303E-08 1.047E-13
ETOT 15 18.952549737329 -2.842E-14 4.315E-08 3.396E-16
ETOT 16 18.952549737328 -1.421E-13 6.052E-10 2.035E-18
ETOT 17 18.952549737329 3.695E-13 1.118E-09 1.385E-19
ETOT 18 18.952549737329 3.126E-13 1.794E-11 5.813E-22
ETOT 19 18.952549737329 -5.116E-13 3.266E-11 1.290E-22
ETOT 20 18.952549737329 5.400E-13 5.594E-13 5.632E-22
ETOT 21 18.952549737329 8.527E-14 1.014E-12 2.028E-21
ETOT 22 18.952549737329 -5.400E-13 1.763E-14 1.239E-21
ETOT 23 18.952549737329 2.842E-13 3.194E-14 2.757E-21
ETOT 24 18.952549737329 8.527E-14 5.569E-16 3.684E-22
ETOT 25 18.952549737329 -2.842E-14 1.008E-15 9.410E-22
ETOT 26 18.952549737329 1.137E-13 9.779E-17 8.312E-23
At SCF step 26 max residual= 9.78E-17 < tolwfr= 1.00E-16 =>converged.
---------------------------------
The charge sum rule is activated
---------------------------------
Z_ion (psp): 4
Residual Born effective charge: -0.01907781
Renormalisation: 0.04364043
WARNING: The renormalisation seems large (> 0.01).
You might consider increasing the k-point grid.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 56.839E-18; max= 97.792E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.96367294E+02 eigvalue= -1.40858636E+01 local= -8.30288155E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.90908730E+02 Hartree= 6.62086113E+01 xc= -8.24712687E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.40722211E+01 enl0= 5.16816525E+01 enl1= -2.69177560E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.27118317E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 3.35591145E+01 fr.nonlo= 1.52998630E+02 Ewald= 6.02781924E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.12473741E+01 frxc 2 = 9.19304716E+00
Resulting in :
2DEtotal= 0.1766329334E+02 Ha. Also 2DEtotal= 0.480642655440E+03 eV
(2DErelax= -2.2711831713E+02 Ha. 2DEnonrelax= 2.4478161048E+02 Ha)
( non-var. 2DEtotal : 1.4738465453E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.006667 0.000000 0.000000
Perturbation : displacement of atom 1 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: 6, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 25.940780705717 -1.787E+02 6.480E-01 3.974E+03
ETOT 2 17.911272539681 -8.030E+00 3.972E-01 9.855E+01
ETOT 3 17.645137913058 -2.661E-01 2.843E-03 2.182E+00
ETOT 4 17.643448044383 -1.690E-03 1.932E-04 3.283E+00
ETOT 5 17.643443792902 -4.251E-06 1.168E-04 1.420E+00
ETOT 6 17.643442659298 -1.134E-06 8.261E-06 9.652E-06
ETOT 7 17.643442658268 -1.030E-09 5.938E-06 1.170E-06
ETOT 8 17.643442654090 -4.178E-09 4.363E-07 2.092E-08
ETOT 9 17.643442654026 -6.415E-11 3.154E-07 2.137E-09
ETOT 10 17.643442654026 2.842E-13 2.305E-08 3.297E-09
ETOT 11 17.643442654027 5.684E-14 1.676E-08 8.463E-14
ETOT 12 17.643442654027 1.705E-13 1.217E-09 4.157E-14
ETOT 13 17.643442654026 -2.274E-13 8.904E-10 1.823E-16
ETOT 14 17.643442654027 1.705E-13 6.416E-11 5.314E-18
ETOT 15 17.643442654026 -2.274E-13 4.758E-11 9.399E-21
ETOT 16 17.643442654026 5.684E-14 3.399E-12 1.932E-20
ETOT 17 17.643442654026 -1.705E-13 2.567E-12 5.139E-23
ETOT 18 17.643442654026 1.137E-13 1.822E-13 1.346E-22
ETOT 19 17.643442654027 1.137E-13 1.399E-13 1.982E-21
ETOT 20 17.643442654026 -5.684E-14 9.887E-15 2.546E-22
ETOT 21 17.643442654027 5.684E-14 7.670E-15 8.058E-22
ETOT 22 17.643442654027 0.000E+00 5.405E-16 1.704E-21
ETOT 23 17.643442654027 2.842E-14 4.216E-16 1.466E-21
ETOT 24 17.643442654027 -2.842E-14 9.622E-17 1.202E-21
At SCF step 24 max residual= 9.62E-17 < tolwfr= 1.00E-16 =>converged.
---------------------------------
The charge sum rule is activated
---------------------------------
Z_ion (psp): 4
Residual Born effective charge: 0.00000000
Renormalisation: -0.00000017
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 39.821E-18; max= 96.216E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.94077217E+02 eigvalue= -1.39325409E+01 local= -8.24237725E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.02466262E+02 Hartree= 2.33003671E+01 xc= -8.65077985E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.31051664E+01 enl0= 5.14786677E+01 enl1= -2.71442412E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.86954349E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 3.35591146E+01 fr.nonlo= 1.52998630E+02 Ewald= 2.00943577E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.12473741E+01 frxc 2 = 9.19304716E+00
Resulting in :
2DEtotal= 0.1764342681E+02 Ha. Also 2DEtotal= 0.480102059655E+03 eV
(2DErelax= -1.8695434897E+02 Ha. 2DEnonrelax= 2.0459777579E+02 Ha)
( non-var. 2DEtotal : 1.7643438632E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.006667 0.000000 0.000000
Perturbation : displacement of atom 1 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: 6, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 25.939959235704 -1.787E+02 7.186E-01 3.974E+03
ETOT 2 17.911240501533 -8.029E+00 3.972E-01 9.803E+01
ETOT 3 17.645184539285 -2.661E-01 2.994E-03 1.092E+00
ETOT 4 17.643494277379 -1.690E-03 3.962E-04 8.652E-01
ETOT 5 17.643489831415 -4.446E-06 8.991E-05 1.345E+00
ETOT 6 17.643489358705 -4.727E-07 1.341E-05 3.336E-05
ETOT 7 17.643489356921 -1.784E-09 4.553E-06 1.032E-07
ETOT 8 17.643489356716 -2.049E-10 7.822E-07 4.710E-08
ETOT 9 17.643489356548 -1.679E-10 2.669E-07 1.644E-10
ETOT 10 17.643489356549 3.695E-13 4.614E-08 4.663E-10
ETOT 11 17.643489356549 2.274E-13 1.581E-08 2.042E-12
ETOT 12 17.643489356549 -2.274E-13 2.716E-09 1.233E-14
ETOT 13 17.643489356549 4.832E-13 9.402E-10 7.323E-17
ETOT 14 17.643489356549 -4.547E-13 1.601E-10 1.653E-18
ETOT 15 17.643489356548 -1.705E-13 5.638E-11 1.122E-20
ETOT 16 17.643489356548 -5.684E-14 9.515E-12 9.314E-21
ETOT 17 17.643489356548 -2.842E-14 3.418E-12 1.169E-20
ETOT 18 17.643489356548 0.000E+00 5.735E-13 1.952E-21
ETOT 19 17.643489356548 1.137E-13 2.091E-13 2.116E-20
ETOT 20 17.643489356548 -1.421E-13 3.495E-14 5.164E-21
ETOT 21 17.643489356548 2.842E-14 1.285E-14 1.987E-21
ETOT 22 17.643489356548 1.421E-13 2.142E-15 2.918E-21
ETOT 23 17.643489356548 -1.137E-13 7.903E-16 8.616E-22
ETOT 24 17.643489356548 -2.842E-14 1.316E-16 4.501E-21
ETOT 25 17.643489356548 -8.527E-14 8.590E-17 9.958E-21
At SCF step 25 max residual= 8.59E-17 < tolwfr= 1.00E-16 =>converged.
---------------------------------
The charge sum rule is activated
---------------------------------
Z_ion (psp): 4
Residual Born effective charge: -0.00000000
Renormalisation: 0.00000058
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.039E-18; max= 85.895E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.94040552E+02 eigvalue= -1.39250396E+01 local= -8.24114865E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.02466173E+02 Hartree= 2.33003554E+01 xc= -8.65077369E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.31193473E+01 enl0= 5.14813582E+01 enl1= -2.71442372E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.86954232E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 3.35591146E+01 fr.nonlo= 1.52998630E+02 Ewald= 2.00943577E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.12473741E+01 frxc 2 = 9.19304716E+00
Resulting in :
2DEtotal= 0.1764354396E+02 Ha. Also 2DEtotal= 0.480105247402E+03 eV
(2DErelax= -1.8695423176E+02 Ha. 2DEnonrelax= 2.0459777572E+02 Ha)
( non-var. 2DEtotal : 1.7643503261E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.006667 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 11397.050594690 1.115E+04 3.444E+02 5.818E+10
ETOT 2 36363.112600070 2.497E+04 2.524E+03 1.856E+11
ETOT 3 19.797996753540 -3.634E+04 7.598E+02 4.153E+06
ETOT 4 18.970531579668 -8.275E-01 1.875E+00 8.652E+04
ETOT 5 18.953242721404 -1.729E-02 4.689E+00 4.456E+02
ETOT 6 18.953129454782 -1.133E-04 6.232E-02 1.260E-02
ETOT 7 18.953116029185 -1.343E-05 1.144E-01 1.182E+00
ETOT 8 18.953115839805 -1.894E-07 1.669E-03 2.203E-01
ETOT 9 18.953115795594 -4.421E-08 2.880E-03 4.497E-05
ETOT 10 18.953115795585 -8.839E-12 4.219E-05 1.345E-06
ETOT 11 18.953115795585 -3.411E-13 7.441E-05 8.748E-09
ETOT 12 18.953115795584 -5.969E-13 1.011E-06 1.571E-11
ETOT 13 18.953115795584 -3.126E-13 1.838E-06 8.897E-13
ETOT 14 18.953115795584 1.421E-13 2.327E-08 4.889E-14
ETOT 15 18.953115795585 6.821E-13 4.389E-08 8.606E-16
ETOT 16 18.953115795584 -9.948E-13 5.645E-10 3.309E-19
ETOT 17 18.953115795586 1.620E-12 1.070E-09 1.662E-20
ETOT 18 18.953115795586 -1.137E-13 1.517E-11 6.544E-21
ETOT 19 18.953115795585 -6.253E-13 2.824E-11 9.328E-21
ETOT 20 18.953115795585 1.421E-13 4.422E-13 1.285E-20
ETOT 21 18.953115795585 8.527E-14 8.142E-13 1.117E-20
ETOT 22 18.953115795585 2.274E-13 1.336E-14 2.412E-20
ETOT 23 18.953115795585 -5.684E-14 2.451E-14 4.541E-20
ETOT 24 18.953115795585 -2.842E-13 4.077E-16 5.645E-21
ETOT 25 18.953115795586 6.537E-13 7.470E-16 3.607E-21
ETOT 26 18.953115795585 -1.990E-13 9.828E-17 1.375E-21
At SCF step 26 max residual= 9.83E-17 < tolwfr= 1.00E-16 =>converged.
---------------------------------
The charge sum rule is activated
---------------------------------
Z_ion (psp): 4
Residual Born effective charge: -0.01907766
Renormalisation: 0.04364044
WARNING: The renormalisation seems large (> 0.01).
You might consider increasing the k-point grid.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 57.434E-18; max= 98.279E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.96406291E+02 eigvalue= -1.40938721E+01 local= -8.30377181E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.90909378E+02 Hartree= 6.62085777E+01 xc= -8.24707736E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.40570692E+01 enl0= 5.16752924E+01 enl1= -2.69178090E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.27118905E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 3.35590570E+01 fr.nonlo= 1.52998493E+02 Ewald= 6.02781924E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.12462100E+01 frxc 2 = 9.19323942E+00
Resulting in :
2DEtotal= 0.1766386718E+02 Ha. Also 2DEtotal= 0.480658270388E+03 eV
(2DErelax= -2.2711890505E+02 Ha. 2DEnonrelax= 2.4478277224E+02 Ha)
( non-var. 2DEtotal : 1.4739038243E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.006667 0.000000 0.000000
Perturbation : displacement of atom 2 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: 6, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 25.941403632988 -1.787E+02 6.471E-01 3.974E+03
ETOT 2 17.911874272104 -8.030E+00 4.007E-01 9.870E+01
ETOT 3 17.645736498438 -2.661E-01 2.726E-03 2.561E+00
ETOT 4 17.644046749543 -1.690E-03 2.207E-04 4.099E+00
ETOT 5 17.644042452946 -4.297E-06 8.652E-05 1.317E+00
ETOT 6 17.644041202025 -1.251E-06 1.206E-05 9.146E-06
ETOT 7 17.644041201136 -8.884E-10 4.450E-06 1.377E-06
ETOT 8 17.644041196098 -5.038E-09 6.610E-07 1.714E-08
ETOT 9 17.644041196043 -5.579E-11 2.448E-07 3.837E-10
ETOT 10 17.644041196042 -1.990E-13 3.618E-08 1.210E-09
ETOT 11 17.644041196043 3.126E-13 1.348E-08 3.003E-13
ETOT 12 17.644041196043 2.842E-13 1.979E-09 1.148E-14
ETOT 13 17.644041196043 -5.684E-14 7.438E-10 2.380E-18
ETOT 14 17.644041196043 -3.411E-13 1.082E-10 2.964E-18
ETOT 15 17.644041196043 2.842E-14 4.133E-11 1.871E-19
ETOT 16 17.644041196043 -1.137E-13 5.952E-12 2.817E-20
ETOT 17 17.644041196043 2.558E-13 2.323E-12 1.431E-21
ETOT 18 17.644041196043 -1.137E-13 3.319E-13 4.857E-22
ETOT 19 17.644041196043 -2.842E-14 1.320E-13 2.003E-21
ETOT 20 17.644041196043 2.842E-14 1.877E-14 4.345E-22
ETOT 21 17.644041196043 -2.842E-14 7.552E-15 1.704E-21
ETOT 22 17.644041196043 0.000E+00 1.070E-15 4.345E-22
ETOT 23 17.644041196043 8.527E-14 4.330E-16 2.517E-21
ETOT 24 17.644041196043 0.000E+00 9.822E-17 1.451E-21
At SCF step 24 max residual= 9.82E-17 < tolwfr= 1.00E-16 =>converged.
---------------------------------
The charge sum rule is activated
---------------------------------
Z_ion (psp): 4
Residual Born effective charge: 0.00000000
Renormalisation: -0.00000017
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 22.310E-18; max= 98.223E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.94073987E+02 eigvalue= -1.39317607E+01 local= -8.24233082E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.02466990E+02 Hartree= 2.33003716E+01 xc= -8.65073921E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.31067103E+01 enl0= 5.14796280E+01 enl1= -2.71442811E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.86954912E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 3.35590571E+01 fr.nonlo= 1.52998493E+02 Ewald= 2.00943577E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.12462100E+01 frxc 2 = 9.19323942E+00
Resulting in :
2DEtotal= 0.1764402534E+02 Ha. Also 2DEtotal= 0.480118346390E+03 eV
(2DErelax= -1.8695491227E+02 Ha. 2DEnonrelax= 2.0459893761E+02 Ha)
( non-var. 2DEtotal : 1.7644037166E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.006667 0.000000 0.000000
Perturbation : displacement of atom 2 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: 6, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 25.940472150643 -1.787E+02 7.194E-01 3.974E+03
ETOT 2 17.911805658009 -8.029E+00 4.049E-01 9.801E+01
ETOT 3 17.645751775570 -2.661E-01 2.974E-03 1.048E+00
ETOT 4 17.644061482798 -1.690E-03 3.910E-04 7.666E-01
ETOT 5 17.644057010223 -4.473E-06 9.006E-05 1.283E+00
ETOT 6 17.644056583299 -4.269E-07 1.316E-05 3.636E-05
ETOT 7 17.644056581435 -1.864E-09 4.576E-06 1.448E-08
ETOT 8 17.644056581438 3.240E-12 7.695E-07 8.438E-09
ETOT 9 17.644056581406 -3.217E-11 2.685E-07 1.942E-10
ETOT 10 17.644056581407 9.948E-13 4.533E-08 5.901E-10
ETOT 11 17.644056581407 0.000E+00 1.590E-08 1.388E-12
ETOT 12 17.644056581407 -1.137E-13 2.666E-09 2.661E-13
ETOT 13 17.644056581407 1.421E-13 9.447E-10 3.778E-16
ETOT 14 17.644056581407 1.421E-13 1.570E-10 1.910E-18
ETOT 15 17.644056581407 2.842E-14 5.661E-11 9.003E-21
ETOT 16 17.644056581407 1.137E-13 9.325E-12 1.482E-21
ETOT 17 17.644056581407 0.000E+00 3.430E-12 1.905E-21
ETOT 18 17.644056581407 0.000E+00 5.617E-13 1.670E-22
ETOT 19 17.644056581407 0.000E+00 2.096E-13 5.640E-21
ETOT 20 17.644056581407 8.527E-14 3.420E-14 1.952E-21
ETOT 21 17.644056581407 -2.842E-14 1.287E-14 5.136E-21
ETOT 22 17.644056581407 5.684E-14 2.094E-15 5.352E-23
ETOT 23 17.644056581407 -8.527E-14 7.908E-16 2.391E-21
ETOT 24 17.644056581407 -1.705E-13 1.285E-16 2.350E-21
ETOT 25 17.644056581407 1.990E-13 8.911E-17 1.975E-21
At SCF step 25 max residual= 8.91E-17 < tolwfr= 1.00E-16 =>converged.
---------------------------------
The charge sum rule is activated
---------------------------------
Z_ion (psp): 4
Residual Born effective charge: -0.00000000
Renormalisation: 0.00000058
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.846E-18; max= 89.114E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.94082506E+02 eigvalue= -1.39336978E+01 local= -8.24208130E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.02466868E+02 Hartree= 2.33003428E+01 xc= -8.65073121E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.31029667E+01 enl0= 5.14743343E+01 enl1= -2.71442866E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.86954826E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 3.35590570E+01 fr.nonlo= 1.52998493E+02 Ewald= 2.00943577E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.12462100E+01 frxc 2 = 9.19323942E+00
Resulting in :
2DEtotal= 0.1764411118E+02 Ha. Also 2DEtotal= 0.480120682218E+03 eV
(2DErelax= -1.8695482629E+02 Ha. 2DEnonrelax= 2.0459893747E+02 Ha)
( non-var. 2DEtotal : 1.7644070482E+01 Ha)
Components of the Sternheimer part only of the second-order derivatives of the electronic energy,
EIGR2D, in Ha unit.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 -1.0600297039E+00 9.8442020898E-06
1 1 2 1 -5.2711739592E-01 -7.5387010850E-04
1 1 3 1 -5.2733940217E-01 -3.2212924667E-04
2 1 1 1 -5.3079555712E-01 7.4580025796E-04
2 1 2 1 -1.0548118879E+00 0.0000000000E+00
2 1 3 1 -5.2741362328E-01 -3.1186367076E-06
3 1 1 1 -5.3101509451E-01 3.1869501853E-04
3 1 2 1 -5.2741356129E-01 3.1186318928E-06
3 1 3 1 -1.0548840297E+00 0.0000000000E+00
Components of second-order derivatives of the electronic energy, EIGI2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 3.4582486745E+00 0.0000000000E+00
1 1 2 1 -6.9112409702E-05 1.4693830765E-04
1 1 3 1 -4.2465441236E-05 7.0522127370E-05
2 1 1 1 -6.9112409702E-05 -1.4693830765E-04
2 1 2 1 7.6244926011E-09 0.0000000000E+00
2 1 3 1 3.8450939399E-09 3.9495306374E-10
3 1 1 1 -4.2465441236E-05 -7.0522127370E-05
3 1 2 1 3.8450939399E-09 -3.9495306374E-10
3 1 3 1 1.9595710969E-09 0.0000000000E+00
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 18.9525497457 0.0000000000
1 1 2 1 8.8217451658 -0.0000828818
1 1 3 1 8.8217659927 -0.0000462231
1 1 1 2 -16.3243675435 0.2433627889
1 1 2 2 -8.8184855823 0.1027751845
1 1 3 2 -8.8184941090 0.1027048729
2 1 1 1 8.8217451749 0.0000828829
2 1 2 1 17.6434426854 -0.0000000000
2 1 3 1 8.8217585503 -0.0000010372
2 1 1 2 -8.8183105124 0.1025353878
2 1 2 2 -17.6368359504 0.2052409878
2 1 3 2 -8.8184826597 0.1026543802
3 1 1 1 8.8217660085 0.0000462220
3 1 2 1 8.8217585586 0.0000010373
3 1 3 1 17.6434893733 0.0000000000
3 1 1 2 -8.8184188014 0.1026025538
3 1 2 2 -8.8184805067 0.1026524236
3 1 3 2 -17.6369092936 0.2052793865
1 2 1 1 -16.3243675416 -0.2433627886
1 2 2 1 -8.8183104933 -0.1025353857
1 2 3 1 -8.8184187931 -0.1026025546
1 2 1 2 18.9531158030 0.0000000000
1 2 2 2 8.8220351728 -0.0001512646
1 2 3 2 8.8220456577 -0.0000538633
2 2 1 1 -8.8184855917 -0.1027751844
2 2 2 1 -17.6368359330 -0.2052409846
2 2 3 1 -8.8184805081 -0.1026524239
2 2 1 2 8.8220351885 0.0001512650
2 2 2 2 17.6440412164 0.0000000000
2 2 3 2 8.8220305812 -0.0000010950
3 2 1 1 -8.8184941128 -0.1027048727
3 2 2 1 -8.8184826450 -0.1026543776
3 2 3 1 -17.6369092863 -0.2052793851
3 2 1 2 8.8220456785 0.0000538651
3 2 2 2 8.8220305851 0.0000010958
3 2 3 2 17.6440565929 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.8223404992 0.0000000000
1 1 2 1 -0.0294145495 0.0000020307
1 1 3 1 -0.0294157114 0.0000037715
1 1 1 2 -0.7631387400 0.0100797664
1 1 2 2 -0.0294913104 -0.0008564557
1 1 3 2 -0.0294883007 -0.0008614293
2 1 1 1 -0.0294145499 -0.0000020307
2 1 2 1 0.8223411685 -0.0000000001
2 1 3 1 0.0294172930 -0.0000016475
2 1 1 2 -0.0294945981 -0.0008519453
2 1 2 2 -0.7631364814 0.0100797944
2 1 3 2 0.0294887495 0.0008603323
3 1 1 1 -0.0294157122 -0.0000037715
3 1 2 1 0.0294172927 0.0000016476
3 1 3 1 0.8223392962 0.0000000000
3 1 1 2 -0.0294962654 -0.0008505645
3 1 2 2 0.0294932329 0.0008541538
3 1 3 2 -0.7631312315 0.0100799358
1 2 1 1 -0.7631387394 -0.0100797663
1 2 2 1 -0.0294945988 0.0008519452
1 2 3 1 -0.0294962654 0.0008505646
1 2 1 2 0.8223660375 -0.0000000000
1 2 2 2 -0.0294149391 0.0000023715
1 2 3 2 -0.0294151588 0.0000068474
2 2 1 1 -0.0294913098 0.0008564558
2 2 2 1 -0.7631364812 -0.0100797944
2 2 3 1 0.0294932331 -0.0008541538
2 2 1 2 -0.0294149399 -0.0000023715
2 2 2 2 0.8223673934 0.0000000000
2 2 3 2 0.0294160428 -0.0000043773
3 2 1 1 -0.0294883001 0.0008614293
3 2 2 1 0.0294887489 -0.0008603324
3 2 3 1 -0.7631312311 -0.0100799357
3 2 1 2 -0.0294151597 -0.0000068473
3 2 2 2 0.0294160426 0.0000043774
3 2 3 2 0.8223664507 -0.0000000001
Phonon wavevector (reduced coordinates) : 0.00667 0.00000 0.00000
Phonon energies in Hartree :
1.078204E-04 1.087052E-04 2.842738E-03 8.509507E-03 8.509994E-03
8.510018E-03
Phonon energies in meV :
- 2.933941E+00 2.958019E+00 7.735483E+01 2.315555E+02 2.315687E+02
- 2.315694E+02
Phonon frequencies in cm-1 :
- 2.366384E+01 2.385804E+01 6.239088E+02 1.867621E+03 1.867728E+03
- 1.867733E+03
Phonon frequencies in Thz :
- 7.094239E-01 7.152459E-01 1.870432E+01 5.598987E+01 5.599307E+01
- 5.599323E+01
Phonon energies in Kelvin :
- 3.404694E+01 3.432635E+01 8.976645E+02 2.687087E+03 2.687240E+03
- 2.687248E+03
Components of second-order derivatives of the electronic energy, EIGR2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 -2.3148403840E+00 9.8442020898E-06
1 1 2 1 -8.6510852202E-01 6.5403582972E-05
1 1 3 1 -8.6511942510E-01 8.8614468991E-05
2 1 1 1 -8.6878668322E-01 -7.3473433514E-05
2 1 2 1 -1.6873134864E+00 0.0000000000E+00
2 1 3 1 -8.4365768063E-01 -1.1815951610E-07
3 1 1 1 -8.6879511744E-01 -9.2048697130E-05
3 1 2 1 -8.4365761864E-01 1.1815470123E-07
3 1 3 1 -1.6873177736E+00 0.0000000000E+00
Components of second-order derivatives of the electronic energy, EIGI2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 3.4582486745E+00 0.0000000000E+00
1 1 2 1 -6.9112409702E-05 1.4693830765E-04
1 1 3 1 -4.2465441236E-05 7.0522127370E-05
2 1 1 1 -6.9112409702E-05 -1.4693830765E-04
2 1 2 1 7.6244926011E-09 0.0000000000E+00
2 1 3 1 3.8450939399E-09 3.9495306374E-10
3 1 1 1 -4.2465441236E-05 -7.0522127370E-05
3 1 2 1 3.8450939399E-09 -3.9495306374E-10
3 1 3 1 1.9595710969E-09 0.0000000000E+00
================================================================================
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
Warning : the total shift must be computed through anaddb,
here, only the contribution of one q point is printed.
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.31566 0.52104 0.52104 0.52104 0.75482 0.75482 0.75482 0.99990
1.19500 1.48731 1.48731 1.51083
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-8.58958 14.17818 14.17818 14.17818 20.53956 20.53956 20.53956 27.20858
32.51757 40.47171 40.47171 41.11182
prteigrs : prtvol=0 or 1, do not print more k-points.
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.02156 -0.39554 -0.39554 -0.39554 -0.28246 -0.28246 -0.28246 -0.03347
0.02025 0.08864 0.08864 0.04145
prteigrs : prtvol=0 or 1, do not print more k-points.
Fan corrections to eigenvalues at T=0 ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.58672 -10.76307 -10.76307 -10.76307 -7.68601 -7.68601 -7.68601 -0.91087
0.55112 2.41192 2.41192 1.12803
prteigrs : prtvol=0 or 1, do not print more k-points.
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 6.6709983131E+00 6.6709983131E+00 6.6709983131E+00 Bohr
amu 1.20110000E+01
diemac 6.00000000E+00
ecut 1.00000000E+01 Hartree
elph2_imagden 3.67493254E-03 Hartree
enunit 2
etotal1 -1.1692125618E+01
etotal2 -3.4429032530E+01
etotal3 -2.3067409654E+02
etotal5 1.7644056581E+01
etotal6 1.7644056581E+01
fcart1 1.2071327169E-09 -8.0062543658E-09 7.7607660923E-10
-1.2071327169E-09 8.0062543658E-09 -7.7607660923E-10
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getddb1 0
getddb2 0
getddb3 0
getddb4 0
getddb5 0
getddb6 3
getddk1 0
getddk2 0
getddk3 2
getddk4 0
getddk5 0
getddk6 0
getden1 0
getden2 0
getden3 0
getden4 1
getden5 0
getden6 0
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
getwfk6 1
getwfq1 0
getwfq2 0
getwfq3 0
getwfq4 0
getwfq5 4
getwfq6 4
ieig2rf1 0
ieig2rf2 0
ieig2rf3 0
ieig2rf4 0
ieig2rf5 4
ieig2rf6 4
iscf1 7
iscf2 -3
iscf3 7
iscf4 -2
iscf5 7
iscf6 7
istwfk1 1 1 1 1 1 1 1 1
istwfk2 1 1 1 1 1 1 1 1
istwfk3 1 1 1 1 1 1 1 1
istwfk4 0 0 0 0 0 0 0 0
istwfk5 1 1 1 1 1 1 1 1
istwfk6 1 1 1 1 1 1 1 1
jdtset 1 2 3 4 5 6
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
kptopt1 1
kptopt2 2
kptopt3 2
kptopt4 1
kptopt5 3
kptopt6 3
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 9.43421629E+00
P mkmem 8
P mkqmem 8
P mk1mem 8
natom 2
nband 12
nbdbuf 2
ndtset 6
ngfft 15 15 15
nkpt 8
nqpt1 0
nqpt2 1
nqpt3 1
nqpt4 1
nqpt5 1
nqpt6 1
nstep 50
nsym 1
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 1
optdriver3 1
optdriver4 0
optdriver5 1
optdriver6 1
prtpot1 0
prtpot2 1
prtpot3 1
prtpot4 0
prtpot5 1
prtpot6 1
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt4 6.66666667E-03 0.00000000E+00 0.00000000E+00
qpt5 6.66666667E-03 0.00000000E+00 0.00000000E+00
qpt6 6.66666667E-03 0.00000000E+00 0.00000000E+00
rfelfd1 0
rfelfd2 2
rfelfd3 3
rfelfd4 0
rfelfd5 0
rfelfd6 0
rfphon1 0
rfphon2 0
rfphon3 1
rfphon4 0
rfphon5 1
rfphon6 1
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
smdelta1 0
smdelta2 0
smdelta3 0
smdelta4 0
smdelta5 1
smdelta6 1
spgroup 1
strten1 3.3248705965E-03 3.3248705955E-03 3.3248705945E-03
1.0079939281E-11 -6.7122180280E-11 3.1482763514E-12
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
tolwfr 1.00000000E-16
typat 1 1
wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.8253506646E-01 8.8253506646E-01 8.8253506646E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6677495783E+00 1.6677495783E+00 1.6677495783E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 6.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Verification of first-principles codes: Comparison of total energies, phonon frequencies,
- electron--phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo
- S. Ponce, G. Antonius, P. Boulanger, E. Cannuccia, A. Marini, M. Cote and X. Gonze. Computational Material Science 83, 341 (2014)
- Comment: the temperature-dependence of the electronic structure is computed (or the zero-point renormalisation).
- Strong suggestion to cite this paper in your publications.
- DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#ponce2014
-
- [2] Temperature dependence of the electronic structure of semiconductors and insulators
- S. Ponce, Y. Gillet, J. Laflamme Janssen, A. Marini, M. Verstraete and X. Gonze. J. Chem. Phys. 143, 102813 (2015)
- Comment: the temperature-dependence of the electronic structure is computed (or the zero-point renormalisation).
- Strong suggestion to cite this paper in your publications.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#ponce2015
-
- [3] 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
-
- [4] 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
-
- [5] 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
-
- [6] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [7] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 12.1 wall= 13.4
================================================================================
Calculation completed.
.Delivered 67 WARNINGs and 20 COMMENTs to log file.
+Overall time at end (sec) : cpu= 12.1 wall= 13.4
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