mirror of https://github.com/abinit/abinit.git
2706 lines
129 KiB
Plaintext
2706 lines
129 KiB
Plaintext
|
|
.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 19h11 )
|
|
|
|
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v6_t54-t55-t56-t57/t54.abi
|
|
- output file -> t54.abo
|
|
- root for input files -> t54i
|
|
- root for output files -> t54o
|
|
|
|
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 = 12 mpssoang = 1 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 4
|
|
mpw = 47 nfft = 1728 nkpt = 4
|
|
================================================================================
|
|
P This job should need less than 0.904 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.015 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 = 7 lmnmax = 1 lnmax = 1
|
|
mgfft = 12 mpssoang = 1 mqgrid = 3001 natom = 2
|
|
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
|
|
nsym = 1 n1xccc = 0 ntypat = 1 occopt = 1
|
|
xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 4
|
|
- mkqmem = 4 mk1mem = 4 mpw = 94
|
|
nfft = 1728 nkpt = 4
|
|
================================================================================
|
|
P This job should need less than 0.914 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.048 Mbytes ; DEN or POT disk file : 0.015 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 = 12 mpssoang = 1 mqgrid = 3001 natom = 2
|
|
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
|
|
nsym = 1 n1xccc = 0 ntypat = 1 occopt = 1
|
|
xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 4
|
|
- mkqmem = 4 mk1mem = 4 mpw = 94
|
|
nfft = 1728 nkpt = 4
|
|
================================================================================
|
|
P This job should need less than 1.011 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.048 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 4 : space group P1 (# 1); Bravais aP (primitive triclinic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 4 (RF).
|
|
intxc = 0 iscf = 7 lmnmax = 1 lnmax = 1
|
|
mgfft = 12 mpssoang = 1 mqgrid = 3001 natom = 2
|
|
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
|
|
nsym = 1 n1xccc = 0 ntypat = 1 occopt = 1
|
|
xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 4
|
|
- mkqmem = 4 mk1mem = 4 mpw = 94
|
|
nfft = 1728 nkpt = 4
|
|
================================================================================
|
|
P This job should need less than 1.011 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.048 Mbytes ; DEN or POT disk file : 0.015 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 = 12 mpssoang = 1 mqgrid = 3001 natom = 2
|
|
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
|
|
nsym = 1 n1xccc = 0 ntypat = 1 occopt = 1
|
|
xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 4
|
|
- mkqmem = 4 mk1mem = 4 mpw = 94
|
|
nfft = 1728 nkpt = 4
|
|
================================================================================
|
|
P This job should need less than 1.011 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.048 Mbytes ; DEN or POT disk file : 0.015 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 4.3000000000E+00 4.3000000000E+00 4.3000000000E+00 Bohr
|
|
amu 4.00260200E+00
|
|
bdeigrf 8
|
|
diemac 2.00000000E+00
|
|
ecut 8.00000000E+00 Hartree
|
|
- fftalg 512
|
|
getwfk1 0
|
|
getwfk2 1
|
|
getwfk3 1
|
|
getwfk4 1
|
|
getwfk5 1
|
|
ieig2rf1 0
|
|
ieig2rf2 1
|
|
ieig2rf3 1
|
|
ieig2rf4 1
|
|
ieig2rf5 1
|
|
istwfk1 6 3 4 9
|
|
istwfk2 1 1 1 1
|
|
istwfk3 1 1 1 1
|
|
istwfk4 1 1 1 1
|
|
istwfk5 1 1 1 1
|
|
jdtset 1 2 3 4 5
|
|
kpt 0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kptopt 3
|
|
kptrlatt 1 1 -1 -1 1 1 1 -1 1
|
|
kptrlen 7.44781847E+00
|
|
P mkmem 4
|
|
P mkqmem 4
|
|
P mk1mem 4
|
|
natom 2
|
|
nband 8
|
|
ndtset 5
|
|
ngfft 12 12 12
|
|
nkpt 4
|
|
nqpt1 0
|
|
nqpt2 1
|
|
nqpt3 1
|
|
nqpt4 1
|
|
nqpt5 1
|
|
nstep 40
|
|
nsym 1
|
|
ntypat 1
|
|
occ 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
optdriver1 0
|
|
optdriver2 1
|
|
optdriver3 1
|
|
optdriver4 1
|
|
optdriver5 1
|
|
prtpot1 0
|
|
prtpot2 1
|
|
prtpot3 1
|
|
prtpot4 1
|
|
prtpot5 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 5.00000000E-01 5.00000000E-01
|
|
qpt4 5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
qpt5 5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
rfphon1 0
|
|
rfphon2 1
|
|
rfphon3 1
|
|
rfphon4 1
|
|
rfphon5 1
|
|
shiftk -5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
smdelta1 0
|
|
smdelta2 1
|
|
smdelta3 1
|
|
smdelta4 1
|
|
smdelta5 1
|
|
spgroup 1
|
|
tolvrs1 1.00000000E-18
|
|
tolvrs2 1.00000000E-08
|
|
tolvrs3 1.00000000E-08
|
|
tolvrs4 1.00000000E-08
|
|
tolvrs5 1.00000000E-08
|
|
typat 1 1
|
|
wtk 0.25000 0.25000 0.25000 0.25000
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.1377309985E+00 1.1377309985E+00 1.1377309985E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.1500000000E+00 2.1500000000E+00 2.1500000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
znucl 2.00000
|
|
|
|
================================================================================
|
|
|
|
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.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 2, nkpt: 4, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 47, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 4.00000000E+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)= 4.3000000 0.0000000 0.0000000 G(1)= 0.2325581 0.0000000 0.0000000
|
|
R(2)= 0.0000000 4.3000000 0.0000000 G(2)= 0.0000000 0.2325581 0.0000000
|
|
R(3)= 0.0000000 0.0000000 4.3000000 G(3)= 0.0000000 0.0000000 0.2325581
|
|
Unit cell volume ucvol= 7.9507000E+01 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19181
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.fakesmooth
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.fakesmooth
|
|
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
|
|
- 2.00000 2.00000 960508 znucl, zion, pspdat
|
|
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.5000000
|
|
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
|
|
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
|
|
rrp= 0.0000000; h1p= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 3.14159265
|
|
--- l ekb(1:nproj) -->
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
2.51327412E+01 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 92.500 92.463
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-18, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -3.2534997340841 -3.253E+00 3.979E-04 9.057E+00
|
|
ETOT 2 -3.2727721326783 -1.927E-02 1.283E-09 1.414E-02
|
|
ETOT 3 -3.2727952143826 -2.308E-05 3.909E-06 3.250E-05
|
|
ETOT 4 -3.2727952291780 -1.480E-08 2.726E-10 1.426E-08
|
|
ETOT 5 -3.2727952292005 -2.253E-11 3.783E-12 1.924E-11
|
|
ETOT 6 -3.2727952292006 -4.086E-14 7.412E-15 2.350E-14
|
|
ETOT 7 -3.2727952292006 -1.332E-15 1.123E-17 1.569E-16
|
|
ETOT 8 -3.2727952292006 8.882E-16 9.216E-20 2.933E-19
|
|
|
|
At SCF step 8 vres2 = 2.93E-19 < tolvrs= 1.00E-18 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.61395454E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.61395454E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.61395454E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 4.3000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 4.3000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 4.3000000, ]
|
|
lattice_lengths: [ 4.30000, 4.30000, 4.30000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.9507000E+01
|
|
convergence: {deltae: 8.882E-16, res2: 2.933E-19, residm: 9.216E-20, diffor: null, }
|
|
etotal : -3.27279523E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 9.74722111E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.61395454E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.61395454E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.61395454E-03, ]
|
|
pressure_GPa: 4.7484E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
|
|
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, He]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -2.27987009E-12, -2.09175972E-12, -2.93840267E-12, ]
|
|
- [ 2.27987009E-12, 2.09175972E-12, 2.93840267E-12, ]
|
|
force_length_stats: {min: 4.26702199E-12, max: 4.26702199E-12, mean: 4.26702199E-12, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.86411081
|
|
2 2.00000 1.86411081
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 19.718E-21; max= 92.159E-21
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
rms dE/dt= 1.0593E-11; max dE/dt= 1.2642E-11; dE/dt below (all hartree)
|
|
1 0.000000000010 0.000000000009 0.000000000013
|
|
2 -0.000000000010 -0.000000000009 -0.000000000013
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.13773099846850 1.13773099846850 1.13773099846850
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000228 -0.00000000000209 -0.00000000000294
|
|
2 0.00000000000228 0.00000000000209 0.00000000000294
|
|
frms,max,avg= 2.4635663E-12 2.9384027E-12 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000011724 -0.00000000010756 -0.00000000015110
|
|
2 0.00000000011724 0.00000000010756 0.00000000015110
|
|
frms,max,avg= 1.2668166E-10 1.5109873E-10 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 4.300000000000 4.300000000000 4.300000000000 bohr
|
|
= 2.275461996937 2.275461996937 2.275461996937 angstroms
|
|
prteigrs : about to open file t54o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.09747 Average Vxc (hartree)= -0.40410
|
|
Eigenvalues (hartree) for nkpt= 4 k points:
|
|
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.5000 0.0000 (reduced coord)
|
|
-0.19671 -0.19671 0.71559 0.71559 0.93348 0.93348 0.93348 0.93348
|
|
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 : 1.90096916120025E+00
|
|
hartree : 1.33653961875695E-01
|
|
xc : -1.38266821092565E+00
|
|
Ewald energy : -3.38533344140339E+00
|
|
psp_core : 3.16107276450103E-01
|
|
local_psp : -8.55523976397560E-01
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -3.27279522920055E+00
|
|
total_energy_eV : -8.90572872769530E+01
|
|
band_energy : -4.92661041818513E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.61395454E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.61395454E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.61395454E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 4.7484E+01 GPa]
|
|
- sigma(1 1)= -4.74841741E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -4.74841741E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -4.74841741E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 4, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 94, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 4.00000000E+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.
|
|
|
|
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)= 4.3000000 0.0000000 0.0000000 G(1)= 0.2325581 0.0000000 0.0000000
|
|
R(2)= 0.0000000 4.3000000 0.0000000 G(2)= 0.0000000 0.2325581 0.0000000
|
|
R(3)= 0.0000000 0.0000000 4.3000000 G(3)= 0.0000000 0.0000000 0.2325581
|
|
Unit cell volume ucvol= 7.9507000E+01 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 2.19181
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> 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.) 0.000000 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: 2, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 1.6834805604353 -1.466E+01 5.010E-02 2.596E+02
|
|
ETOT 2 0.79343591669211 -8.900E-01 1.431E-03 3.699E+00
|
|
ETOT 3 0.77958228428543 -1.385E-02 1.485E-05 1.907E-03
|
|
ETOT 4 0.77957778647825 -4.498E-06 9.169E-09 4.367E-06
|
|
ETOT 5 0.77957777830101 -8.177E-09 6.443E-11 4.265E-10
|
|
|
|
At SCF step 5 vres2 = 4.26E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 64.569E-13; max= 64.434E-12
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.96971950E+00 eigvalue= 1.08901143E-01 local= -1.02502163E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -3.11373397E+01 Hartree= 5.67385647E+00 xc= -3.02799660E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 8.86921138E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.55686694E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24516982E+01 fr.nonlo= 0.00000000E+00 Ewald= 3.89654903E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.7795777783E+00 Ha. Also 2DEtotal= 0.212133901741E+02 eV
|
|
(2DErelax= -1.5568669447E+01 Ha. 2DEnonrelax= 1.6348247225E+01 Ha)
|
|
( non-var. 2DEtotal : 7.7957737021E-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: 2, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 1.6834804987495 -1.466E+01 5.010E-02 2.596E+02
|
|
ETOT 2 0.79343584939344 -8.900E-01 1.431E-03 3.699E+00
|
|
ETOT 3 0.77958228429282 -1.385E-02 1.485E-05 1.907E-03
|
|
ETOT 4 0.77957778641525 -4.498E-06 9.159E-09 4.368E-06
|
|
ETOT 5 0.77957777823779 -8.177E-09 2.668E-11 4.264E-10
|
|
|
|
At SCF step 5 vres2 = 4.26E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 44.439E-13; max= 26.681E-12
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.96971950E+00 eigvalue= 1.08901143E-01 local= -1.02502163E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -3.11373397E+01 Hartree= 5.67385647E+00 xc= -3.02799660E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 8.86921138E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.55686694E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24516982E+01 fr.nonlo= 0.00000000E+00 Ewald= 3.89654903E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.7795777782E+00 Ha. Also 2DEtotal= 0.212133901724E+02 eV
|
|
(2DErelax= -1.5568669447E+01 Ha. 2DEnonrelax= 1.6348247225E+01 Ha)
|
|
( non-var. 2DEtotal : 7.7957736954E-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: 2, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 1.6834802748909 -1.466E+01 5.010E-02 2.596E+02
|
|
ETOT 2 0.79343614987339 -8.900E-01 1.431E-03 3.699E+00
|
|
ETOT 3 0.77958228409821 -1.385E-02 1.485E-05 1.906E-03
|
|
ETOT 4 0.77957778650603 -4.498E-06 9.169E-09 4.367E-06
|
|
ETOT 5 0.77957777832951 -8.177E-09 2.580E-11 4.265E-10
|
|
|
|
At SCF step 5 vres2 = 4.27E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 44.498E-13; max= 25.796E-12
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.96971950E+00 eigvalue= 1.08901143E-01 local= -1.02502163E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -3.11373397E+01 Hartree= 5.67385646E+00 xc= -3.02799660E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 8.86921138E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.55686694E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24516982E+01 fr.nonlo= 0.00000000E+00 Ewald= 3.89654903E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.7795777783E+00 Ha. Also 2DEtotal= 0.212133901749E+02 eV
|
|
(2DErelax= -1.5568669447E+01 Ha. 2DEnonrelax= 1.6348247225E+01 Ha)
|
|
( non-var. 2DEtotal : 7.7957737283E-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: 2, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 1.6834805599611 -1.466E+01 5.010E-02 2.596E+02
|
|
ETOT 2 0.79343591622180 -8.900E-01 1.431E-03 3.699E+00
|
|
ETOT 3 0.77958228381515 -1.385E-02 1.485E-05 1.907E-03
|
|
ETOT 4 0.77957778600806 -4.498E-06 2.153E-08 4.367E-06
|
|
ETOT 5 0.77957777783086 -8.177E-09 2.657E-11 4.265E-10
|
|
|
|
At SCF step 5 vres2 = 4.26E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 44.775E-13; max= 26.570E-12
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.96971950E+00 eigvalue= 1.08901143E-01 local= -1.02502163E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -3.11373397E+01 Hartree= 5.67385647E+00 xc= -3.02799660E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 8.86921138E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.55686694E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24516982E+01 fr.nonlo= 0.00000000E+00 Ewald= 3.89654903E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.7795777778E+00 Ha. Also 2DEtotal= 0.212133901613E+02 eV
|
|
(2DErelax= -1.5568669447E+01 Ha. 2DEnonrelax= 1.6348247224E+01 Ha)
|
|
( non-var. 2DEtotal : 7.7957736974E-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: 2, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 1.6834804982753 -1.466E+01 5.010E-02 2.596E+02
|
|
ETOT 2 0.79343584892283 -8.900E-01 1.431E-03 3.699E+00
|
|
ETOT 3 0.77958228382238 -1.385E-02 1.485E-05 1.907E-03
|
|
ETOT 4 0.77957778594479 -4.498E-06 9.159E-09 4.368E-06
|
|
ETOT 5 0.77957777776736 -8.177E-09 2.668E-11 4.264E-10
|
|
|
|
At SCF step 5 vres2 = 4.26E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 44.401E-13; max= 26.681E-12
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.96971950E+00 eigvalue= 1.08901143E-01 local= -1.02502163E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -3.11373397E+01 Hartree= 5.67385647E+00 xc= -3.02799660E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 8.86921138E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.55686694E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24516982E+01 fr.nonlo= 0.00000000E+00 Ewald= 3.89654903E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.7795777778E+00 Ha. Also 2DEtotal= 0.212133901596E+02 eV
|
|
(2DErelax= -1.5568669447E+01 Ha. 2DEnonrelax= 1.6348247224E+01 Ha)
|
|
( non-var. 2DEtotal : 7.7957736907E-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: 2, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 1.6834802744191 -1.466E+01 5.010E-02 2.596E+02
|
|
ETOT 2 0.79343614940574 -8.900E-01 1.431E-03 3.699E+00
|
|
ETOT 3 0.77958228363072 -1.385E-02 1.485E-05 1.906E-03
|
|
ETOT 4 0.77957778603848 -4.498E-06 2.123E-08 4.367E-06
|
|
ETOT 5 0.77957777786187 -8.177E-09 2.580E-11 4.265E-10
|
|
|
|
At SCF step 5 vres2 = 4.27E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 44.708E-13; max= 25.796E-12
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.96971950E+00 eigvalue= 1.08901143E-01 local= -1.02502163E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -3.11373397E+01 Hartree= 5.67385646E+00 xc= -3.02799660E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 8.86921138E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.55686694E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24516982E+01 fr.nonlo= 0.00000000E+00 Ewald= 3.89654903E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.7795777779E+00 Ha. Also 2DEtotal= 0.212133901621E+02 eV
|
|
(2DErelax= -1.5568669447E+01 Ha. 2DEnonrelax= 1.6348247224E+01 Ha)
|
|
( non-var. 2DEtotal : 7.7957737236E-01 Ha)
|
|
|
|
Components of 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 -2.2452141715E+00 0.0000000000E+00
|
|
1 1 2 1 -2.1548317451E-10 0.0000000000E+00
|
|
1 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 1 1 -2.1548318828E-10 0.0000000000E+00
|
|
2 1 2 1 -1.5466482868E+00 0.0000000000E+00
|
|
2 1 3 1 -2.4006997381E-10 0.0000000000E+00
|
|
3 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 2 1 -2.4006999936E-10 0.0000000000E+00
|
|
3 1 3 1 -2.2452141710E+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 0.0000000000E+00 0.0000000000E+00
|
|
1 1 2 1 8.5695105307E-10 0.0000000000E+00
|
|
1 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 1 1 8.5695105307E-10 0.0000000000E+00
|
|
2 1 2 1 6.5213890867E+00 0.0000000000E+00
|
|
2 1 3 1 1.3740103993E-09 0.0000000000E+00
|
|
3 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 2 1 1.3740103993E-09 0.0000000000E+00
|
|
3 1 3 1 0.0000000000E+00 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 0.7795773702 0.0000000000
|
|
1 1 2 1 0.0000000000 0.0000000000
|
|
1 1 3 1 -0.0000000000 0.0000000000
|
|
1 1 1 2 -0.7795769741 0.0000000000
|
|
1 1 2 2 0.0000000000 0.0000000000
|
|
1 1 3 2 0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 0.0000000000 0.0000000000
|
|
2 1 2 1 0.7795773695 0.0000000000
|
|
2 1 3 1 -0.0000000000 0.0000000000
|
|
2 1 1 2 0.0000000000 0.0000000000
|
|
2 1 2 2 -0.7795769737 0.0000000000
|
|
2 1 3 2 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 -0.0000000000 0.0000000000
|
|
3 1 2 1 -0.0000000000 0.0000000000
|
|
3 1 3 1 0.7795773728 0.0000000000
|
|
3 1 1 2 0.0000000000 0.0000000000
|
|
3 1 2 2 0.0000000000 0.0000000000
|
|
3 1 3 2 -0.7795769756 0.0000000000
|
|
|
|
1 2 1 1 -0.7795769741 0.0000000000
|
|
1 2 2 1 0.0000000000 0.0000000000
|
|
1 2 3 1 0.0000000000 0.0000000000
|
|
1 2 1 2 0.7795773697 0.0000000000
|
|
1 2 2 2 -0.0000000000 0.0000000000
|
|
1 2 3 2 -0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 0.0000000000 0.0000000000
|
|
2 2 2 1 -0.7795769737 0.0000000000
|
|
2 2 3 1 0.0000000000 0.0000000000
|
|
2 2 1 2 -0.0000000000 0.0000000000
|
|
2 2 2 2 0.7795773691 0.0000000000
|
|
2 2 3 2 -0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 0.0000000000 0.0000000000
|
|
3 2 2 1 0.0000000000 0.0000000000
|
|
3 2 3 1 -0.7795769756 0.0000000000
|
|
3 2 1 2 -0.0000000000 0.0000000000
|
|
3 2 2 2 0.0000000000 0.0000000000
|
|
3 2 3 2 0.7795773724 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 0.0421620862 0.0000000000
|
|
1 1 2 1 -0.0000000000 0.0000000000
|
|
1 1 3 1 -0.0000000000 0.0000000000
|
|
1 1 1 2 -0.0421620862 0.0000000000
|
|
1 1 2 2 0.0000000000 0.0000000000
|
|
1 1 3 2 0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 -0.0000000000 0.0000000000
|
|
2 1 2 1 0.0421620862 0.0000000000
|
|
2 1 3 1 -0.0000000000 0.0000000000
|
|
2 1 1 2 0.0000000000 0.0000000000
|
|
2 1 2 2 -0.0421620862 0.0000000000
|
|
2 1 3 2 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 -0.0000000000 0.0000000000
|
|
3 1 2 1 -0.0000000000 0.0000000000
|
|
3 1 3 1 0.0421620863 0.0000000000
|
|
3 1 1 2 0.0000000000 0.0000000000
|
|
3 1 2 2 0.0000000000 0.0000000000
|
|
3 1 3 2 -0.0421620863 0.0000000000
|
|
|
|
1 2 1 1 -0.0421620862 0.0000000000
|
|
1 2 2 1 0.0000000000 0.0000000000
|
|
1 2 3 1 0.0000000000 0.0000000000
|
|
1 2 1 2 0.0421620862 0.0000000000
|
|
1 2 2 2 -0.0000000000 0.0000000000
|
|
1 2 3 2 -0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 0.0000000000 0.0000000000
|
|
2 2 2 1 -0.0421620862 0.0000000000
|
|
2 2 3 1 0.0000000000 0.0000000000
|
|
2 2 1 2 -0.0000000000 0.0000000000
|
|
2 2 2 2 0.0421620862 0.0000000000
|
|
2 2 3 2 -0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 0.0000000000 0.0000000000
|
|
3 2 2 1 0.0000000000 0.0000000000
|
|
3 2 3 1 -0.0421620863 0.0000000000
|
|
3 2 1 2 -0.0000000000 0.0000000000
|
|
3 2 2 2 -0.0000000000 0.0000000000
|
|
3 2 3 2 0.0421620863 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 3.399576E-03 3.399576E-03
|
|
3.399576E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00 7.461207E+02 7.461207E+02
|
|
- 7.461207E+02
|
|
================================================================================
|
|
|
|
---- 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.
|
|
Phonons at gamma, also compute the Diagonal Debye-Waller shift of eigenvalues.
|
|
|
|
Eigenvalues (hartree) for nkpt= 4 k points:
|
|
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.5000 0.0000 (reduced coord)
|
|
-0.19671 -0.19671 0.71559 0.71559 0.93348 0.93348 0.93348 0.93348
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 4 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.5000 0.0000 (reduced coord)
|
|
-0.00403 -0.00403 -0.00359 -0.00359 -0.00044 -0.00044 -0.00044 -0.00044
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
DDW corrections to eigenvalues at T=0 (hartree) for nkpt= 4 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.5000 0.0000 (reduced coord)
|
|
0.00327 0.00327 0.00597 0.00597 -0.00023 -0.00023 -0.00023 -0.00023
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan+DDW corrs to eigenvalues at T=0 (hartree) for nkpt= 4 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.5000 0.0000 (reduced coord)
|
|
-0.00076 -0.00076 0.00238 0.00238 -0.00067 -0.00067 -0.00067 -0.00067
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 4, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 94, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 4.00000000E+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.
|
|
|
|
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)= 4.3000000 0.0000000 0.0000000 G(1)= 0.2325581 0.0000000 0.0000000
|
|
R(2)= 0.0000000 4.3000000 0.0000000 G(2)= 0.0000000 0.2325581 0.0000000
|
|
R(3)= 0.0000000 0.0000000 4.3000000 G(3)= 0.0000000 0.0000000 0.2325581
|
|
Unit cell volume ucvol= 7.9507000E+01 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.5000 0.5000 ngfft= 12 12 12
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 2.01744
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> 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.) 0.000000 0.500000 0.500000
|
|
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: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 2.8001385575274 -1.246E+01 3.849E-02 6.653E+01
|
|
ETOT 2 2.5561031523488 -2.440E-01 4.241E-04 4.834E-02
|
|
ETOT 3 2.5559090179958 -1.941E-04 6.076E-07 1.579E-04
|
|
ETOT 4 2.5559087782669 -2.397E-07 2.075E-09 9.327E-09
|
|
|
|
At SCF step 4 vres2 = 9.33E-09 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 26.285E-11; max= 20.747E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 5.50703574E+00 eigvalue= 1.16212759E-01 local= -1.15903240E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.54176327E+01 Hartree= 3.69023335E+00 xc= -2.17526694E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 6.72963465E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.27088155E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24516982E+01 fr.nonlo= 0.00000000E+00 Ewald= 2.81302608E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2555908778E+01 Ha. Also 2DEtotal= 0.695498148766E+02 eV
|
|
(2DErelax= -1.2708815503E+01 Ha. 2DEnonrelax= 1.5264724282E+01 Ha)
|
|
( non-var. 2DEtotal : 2.5559079503E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.500000
|
|
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: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 9.3649233582921 -1.337E+01 4.992E-02 2.957E+03
|
|
ETOT 2 3.5705609816044 -5.794E+00 2.275E-02 3.049E+02
|
|
ETOT 3 2.8833465226342 -6.872E-01 1.248E-03 3.270E-02
|
|
ETOT 4 2.8832859802049 -6.054E-05 3.799E-07 8.533E-05
|
|
ETOT 5 2.8832858307707 -1.494E-07 6.272E-10 1.153E-08
|
|
ETOT 6 2.8832858307522 -1.846E-11 9.938E-14 2.086E-10
|
|
|
|
At SCF step 6 vres2 = 2.09E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.874E-15; max= 99.379E-15
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.92076125E+00 eigvalue= 1.34721802E-01 local= -1.01959862E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -3.97030919E+01 Hartree= 8.97222677E+00 xc= -3.02439333E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 9.86782766E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.98515464E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24516982E+01 fr.nonlo= 0.00000000E+00 Ewald= 1.02831340E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2883285831E+01 Ha. Also 2DEtotal= 0.784581975187E+02 eV
|
|
(2DErelax= -1.9851546407E+01 Ha. 2DEnonrelax= 2.2734832238E+01 Ha)
|
|
( non-var. 2DEtotal : 2.8832862715E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.500000
|
|
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: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 9.3648562785800 -1.337E+01 5.140E-02 2.957E+03
|
|
ETOT 2 3.5705468308522 -5.794E+00 2.210E-02 3.049E+02
|
|
ETOT 3 2.8833465560094 -6.872E-01 1.285E-03 3.270E-02
|
|
ETOT 4 2.8832859803124 -6.058E-05 1.399E-07 8.534E-05
|
|
ETOT 5 2.8832858308416 -1.495E-07 6.574E-10 1.165E-08
|
|
ETOT 6 2.8832858308229 -1.871E-11 1.019E-13 2.151E-10
|
|
|
|
At SCF step 6 vres2 = 2.15E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.268E-15; max= 10.190E-14
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.92076125E+00 eigvalue= 1.34721802E-01 local= -1.01959862E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -3.97030919E+01 Hartree= 8.97222676E+00 xc= -3.02439333E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 9.86782766E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.98515464E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24516982E+01 fr.nonlo= 0.00000000E+00 Ewald= 1.02831340E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2883285831E+01 Ha. Also 2DEtotal= 0.784581975206E+02 eV
|
|
(2DErelax= -1.9851546407E+01 Ha. 2DEnonrelax= 2.2734832238E+01 Ha)
|
|
( non-var. 2DEtotal : 2.8832862786E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.500000
|
|
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: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 2.8001385571225 -1.246E+01 3.849E-02 6.653E+01
|
|
ETOT 2 2.5561031519520 -2.440E-01 4.241E-04 4.834E-02
|
|
ETOT 3 2.5559090175989 -1.941E-04 6.076E-07 1.579E-04
|
|
ETOT 4 2.5559087778701 -2.397E-07 2.075E-09 9.327E-09
|
|
|
|
At SCF step 4 vres2 = 9.33E-09 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 26.173E-11; max= 20.747E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 5.50703574E+00 eigvalue= 1.16212759E-01 local= -1.15903240E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.54176327E+01 Hartree= 3.69023335E+00 xc= -2.17526694E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 6.72963465E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.27088155E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24516982E+01 fr.nonlo= 0.00000000E+00 Ewald= 2.81302608E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2555908778E+01 Ha. Also 2DEtotal= 0.695498148658E+02 eV
|
|
(2DErelax= -1.2708815503E+01 Ha. 2DEnonrelax= 1.5264724281E+01 Ha)
|
|
( non-var. 2DEtotal : 2.5559079499E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.500000
|
|
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: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 9.3649233578828 -1.337E+01 4.992E-02 2.957E+03
|
|
ETOT 2 3.5705609812210 -5.794E+00 2.275E-02 3.049E+02
|
|
ETOT 3 2.8833465222554 -6.872E-01 1.248E-03 3.270E-02
|
|
ETOT 4 2.8832859798260 -6.054E-05 3.799E-07 8.533E-05
|
|
ETOT 5 2.8832858303917 -1.494E-07 6.272E-10 1.153E-08
|
|
ETOT 6 2.8832858303732 -1.853E-11 1.165E-13 2.086E-10
|
|
|
|
At SCF step 6 vres2 = 2.09E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 17.826E-15; max= 11.651E-14
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.92076125E+00 eigvalue= 1.34721802E-01 local= -1.01959862E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -3.97030919E+01 Hartree= 8.97222677E+00 xc= -3.02439333E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 9.86782766E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.98515464E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24516982E+01 fr.nonlo= 0.00000000E+00 Ewald= 1.02831340E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2883285830E+01 Ha. Also 2DEtotal= 0.784581975084E+02 eV
|
|
(2DErelax= -1.9851546407E+01 Ha. 2DEnonrelax= 2.2734832238E+01 Ha)
|
|
( non-var. 2DEtotal : 2.8832862711E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.500000
|
|
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: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 9.3648562781764 -1.337E+01 5.140E-02 2.957E+03
|
|
ETOT 2 3.5705468304713 -5.794E+00 2.210E-02 3.049E+02
|
|
ETOT 3 2.8833465556316 -6.872E-01 1.285E-03 3.270E-02
|
|
ETOT 4 2.8832859799346 -6.058E-05 1.399E-07 8.534E-05
|
|
ETOT 5 2.8832858304639 -1.495E-07 6.574E-10 1.165E-08
|
|
ETOT 6 2.8832858304451 -1.880E-11 1.019E-13 2.151E-10
|
|
|
|
At SCF step 6 vres2 = 2.15E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.755E-15; max= 10.190E-14
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.92076125E+00 eigvalue= 1.34721802E-01 local= -1.01959862E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -3.97030919E+01 Hartree= 8.97222676E+00 xc= -3.02439333E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 9.86782766E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.98515464E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24516982E+01 fr.nonlo= 0.00000000E+00 Ewald= 1.02831340E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2883285830E+01 Ha. Also 2DEtotal= 0.784581975103E+02 eV
|
|
(2DErelax= -1.9851546407E+01 Ha. 2DEnonrelax= 2.2734832238E+01 Ha)
|
|
( non-var. 2DEtotal : 2.8832862783E+00 Ha)
|
|
|
|
Components of 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 -2.2566147925E+00 0.0000000000E+00
|
|
1 1 2 1 -5.0975583564E-09 0.0000000000E+00
|
|
1 1 3 1 3.3541022154E-10 0.0000000000E+00
|
|
2 1 1 1 -5.0975583003E-09 0.0000000000E+00
|
|
2 1 2 1 -2.1014264138E+00 0.0000000000E+00
|
|
2 1 3 1 -3.9729350334E-08 0.0000000000E+00
|
|
3 1 1 1 3.3541024972E-10 0.0000000000E+00
|
|
3 1 2 1 -3.9729350313E-08 0.0000000000E+00
|
|
3 1 3 1 -2.2910859183E+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 0.0000000000E+00 0.0000000000E+00
|
|
1 1 2 1 2.1127482369E-07 0.0000000000E+00
|
|
1 1 3 1 1.0340156907E-08 0.0000000000E+00
|
|
2 1 1 1 2.1127482369E-07 0.0000000000E+00
|
|
2 1 2 1 4.5785667703E-01 0.0000000000E+00
|
|
2 1 3 1 2.0611428541E-07 0.0000000000E+00
|
|
3 1 1 1 1.0340156907E-08 0.0000000000E+00
|
|
3 1 2 1 2.0611428541E-07 0.0000000000E+00
|
|
3 1 3 1 1.3406527866E+01 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 2.5559079503 0.0000000000
|
|
1 1 2 1 0.0000000000 -0.0000000000
|
|
1 1 3 1 -0.0000000000 0.0000000000
|
|
1 1 1 2 -0.0000000000 0.0000000000
|
|
1 1 2 2 -0.0000000000 0.0000000000
|
|
1 1 3 2 -0.0000000000 -0.0000000000
|
|
|
|
2 1 1 1 -0.0000000001 -0.0000000000
|
|
2 1 2 1 2.8832862715 0.0000000000
|
|
2 1 3 1 0.0000000037 0.0000000000
|
|
2 1 1 2 0.0000000001 0.0000000000
|
|
2 1 2 2 -0.0000000036 0.0000000000
|
|
2 1 3 2 -1.6028284049 -0.0000000000
|
|
|
|
3 1 1 1 -0.0000000001 0.0000000000
|
|
3 1 2 1 0.0000000039 -0.0000000000
|
|
3 1 3 1 2.8832862786 0.0000000000
|
|
3 1 1 2 0.0000000001 0.0000000000
|
|
3 1 2 2 -1.6028284000 0.0000000000
|
|
3 1 3 2 -0.0000000035 0.0000000000
|
|
|
|
1 2 1 1 -0.0000000000 -0.0000000000
|
|
1 2 2 1 -0.0000000000 0.0000000000
|
|
1 2 3 1 -0.0000000000 0.0000000000
|
|
1 2 1 2 2.5559079499 0.0000000000
|
|
1 2 2 2 0.0000000000 0.0000000000
|
|
1 2 3 2 -0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 0.0000000001 0.0000000000
|
|
2 2 2 1 -0.0000000036 -0.0000000000
|
|
2 2 3 1 -1.6028284049 0.0000000000
|
|
2 2 1 2 -0.0000000001 0.0000000000
|
|
2 2 2 2 2.8832862711 0.0000000000
|
|
2 2 3 2 0.0000000037 -0.0000000000
|
|
|
|
3 2 1 1 0.0000000001 0.0000000000
|
|
3 2 2 1 -1.6028284000 -0.0000000000
|
|
3 2 3 1 -0.0000000035 -0.0000000000
|
|
3 2 1 2 -0.0000000001 -0.0000000000
|
|
3 2 2 2 0.0000000039 -0.0000000000
|
|
3 2 3 2 2.8832862783 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 0.1382319065 0.0000000000
|
|
1 1 2 1 0.0000000000 -0.0000000000
|
|
1 1 3 1 -0.0000000000 0.0000000000
|
|
1 1 1 2 -0.0000000000 0.0000000000
|
|
1 1 2 2 -0.0000000000 0.0000000000
|
|
1 1 3 2 -0.0000000000 -0.0000000000
|
|
|
|
2 1 1 1 -0.0000000000 -0.0000000000
|
|
2 1 2 1 0.1559376026 0.0000000000
|
|
2 1 3 1 0.0000000002 0.0000000000
|
|
2 1 1 2 0.0000000000 0.0000000000
|
|
2 1 2 2 -0.0000000002 0.0000000000
|
|
2 1 3 2 -0.0866862307 -0.0000000000
|
|
|
|
3 1 1 1 -0.0000000000 0.0000000000
|
|
3 1 2 1 0.0000000002 -0.0000000000
|
|
3 1 3 1 0.1559376030 0.0000000000
|
|
3 1 1 2 0.0000000000 0.0000000000
|
|
3 1 2 2 -0.0866862304 0.0000000000
|
|
3 1 3 2 -0.0000000002 0.0000000000
|
|
|
|
1 2 1 1 -0.0000000000 -0.0000000000
|
|
1 2 2 1 -0.0000000000 0.0000000000
|
|
1 2 3 1 -0.0000000000 0.0000000000
|
|
1 2 1 2 0.1382319064 0.0000000000
|
|
1 2 2 2 0.0000000000 0.0000000000
|
|
1 2 3 2 -0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 0.0000000000 0.0000000000
|
|
2 2 2 1 -0.0000000002 -0.0000000000
|
|
2 2 3 1 -0.0866862307 0.0000000000
|
|
2 2 1 2 -0.0000000000 0.0000000000
|
|
2 2 2 2 0.1559376025 0.0000000000
|
|
2 2 3 2 0.0000000002 -0.0000000000
|
|
|
|
3 2 1 1 0.0000000000 0.0000000000
|
|
3 2 2 1 -0.0866862304 -0.0000000000
|
|
3 2 3 1 -0.0000000002 -0.0000000000
|
|
3 2 1 2 -0.0000000000 -0.0000000000
|
|
3 2 2 2 0.0000000002 -0.0000000000
|
|
3 2 3 2 0.1559376029 0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.50000 0.50000
|
|
Phonon energies in Hartree :
|
|
3.080796E-03 3.080796E-03 4.352641E-03 4.352641E-03 5.766542E-03
|
|
5.766542E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 6.761566E+02 6.761566E+02 9.552944E+02 9.552944E+02 1.265610E+03
|
|
- 1.265610E+03
|
|
================================================================================
|
|
|
|
---- 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= 4 k points:
|
|
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.5000 0.0000 (reduced coord)
|
|
-0.19671 -0.19671 0.71559 0.71559 0.93348 0.93348 0.93348 0.93348
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 4 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.5000 0.0000 (reduced coord)
|
|
-0.00640 -0.00640 -0.01166 -0.01166 0.00128 0.00128 0.00128 0.00128
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 4, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 94, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 4.00000000E+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.
|
|
|
|
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)= 4.3000000 0.0000000 0.0000000 G(1)= 0.2325581 0.0000000 0.0000000
|
|
R(2)= 0.0000000 4.3000000 0.0000000 G(2)= 0.0000000 0.2325581 0.0000000
|
|
R(3)= 0.0000000 0.0000000 4.3000000 G(3)= 0.0000000 0.0000000 0.2325581
|
|
Unit cell volume ucvol= 7.9507000E+01 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.5000 0.0000 0.5000 ngfft= 12 12 12
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 2.01744
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> 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.) 0.500000 0.000000 0.500000
|
|
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: 4, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 9.3648921378927 -1.337E+01 4.992E-02 2.957E+03
|
|
ETOT 2 3.5705536681484 -5.794E+00 2.267E-02 3.049E+02
|
|
ETOT 3 2.8833465346340 -6.872E-01 1.248E-03 3.270E-02
|
|
ETOT 4 2.8832859802540 -6.055E-05 3.786E-07 8.532E-05
|
|
ETOT 5 2.8832858308424 -1.494E-07 6.234E-10 1.161E-08
|
|
ETOT 6 2.8832858308237 -1.862E-11 1.001E-13 2.165E-10
|
|
|
|
At SCF step 6 vres2 = 2.16E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.518E-15; max= 10.009E-14
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.92076125E+00 eigvalue= 1.34721802E-01 local= -1.01959862E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -3.97030919E+01 Hartree= 8.97222676E+00 xc= -3.02439333E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 9.86782766E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.98515464E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24516982E+01 fr.nonlo= 0.00000000E+00 Ewald= 1.02831340E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2883285831E+01 Ha. Also 2DEtotal= 0.784581975206E+02 eV
|
|
(2DErelax= -1.9851546407E+01 Ha. 2DEnonrelax= 2.2734832238E+01 Ha)
|
|
( non-var. 2DEtotal : 2.8832862776E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
|
|
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: 4, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 2.8001395708446 -1.246E+01 3.866E-02 6.653E+01
|
|
ETOT 2 2.5561031496932 -2.440E-01 4.257E-04 4.834E-02
|
|
ETOT 3 2.5559090179655 -1.941E-04 6.105E-07 1.579E-04
|
|
ETOT 4 2.5559087782309 -2.397E-07 2.089E-09 9.324E-09
|
|
|
|
At SCF step 4 vres2 = 9.32E-09 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 25.985E-11; max= 20.888E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 5.50703574E+00 eigvalue= 1.16212759E-01 local= -1.15903240E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.54176327E+01 Hartree= 3.69023335E+00 xc= -2.17526694E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 6.72963465E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.27088155E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24516982E+01 fr.nonlo= 0.00000000E+00 Ewald= 2.81302608E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2555908778E+01 Ha. Also 2DEtotal= 0.695498148756E+02 eV
|
|
(2DErelax= -1.2708815503E+01 Ha. 2DEnonrelax= 1.5264724282E+01 Ha)
|
|
( non-var. 2DEtotal : 2.5559079506E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
|
|
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: 4, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 9.3648516607372 -1.337E+01 5.122E-02 2.957E+03
|
|
ETOT 2 3.5705453474251 -5.794E+00 2.210E-02 3.049E+02
|
|
ETOT 3 2.8833465589104 -6.872E-01 1.281E-03 3.270E-02
|
|
ETOT 4 2.8832859803357 -6.058E-05 1.397E-07 8.535E-05
|
|
ETOT 5 2.8832858308517 -1.495E-07 6.574E-10 1.170E-08
|
|
ETOT 6 2.8832858308329 -1.884E-11 1.023E-13 2.212E-10
|
|
|
|
At SCF step 6 vres2 = 2.21E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.732E-15; max= 10.230E-14
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.92076125E+00 eigvalue= 1.34721802E-01 local= -1.01959862E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -3.97030919E+01 Hartree= 8.97222675E+00 xc= -3.02439333E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 9.86782765E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.98515464E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24516982E+01 fr.nonlo= 0.00000000E+00 Ewald= 1.02831340E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2883285831E+01 Ha. Also 2DEtotal= 0.784581975209E+02 eV
|
|
(2DErelax= -1.9851546407E+01 Ha. 2DEnonrelax= 2.2734832238E+01 Ha)
|
|
( non-var. 2DEtotal : 2.8832862834E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
|
|
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: 4, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 9.3648921374842 -1.337E+01 4.992E-02 2.957E+03
|
|
ETOT 2 3.5705536677638 -5.794E+00 2.267E-02 3.049E+02
|
|
ETOT 3 2.8833465342534 -6.872E-01 1.248E-03 3.270E-02
|
|
ETOT 4 2.8832859798732 -6.055E-05 3.786E-07 8.532E-05
|
|
ETOT 5 2.8832858304616 -1.494E-07 6.234E-10 1.161E-08
|
|
ETOT 6 2.8832858304429 -1.873E-11 1.001E-13 2.165E-10
|
|
|
|
At SCF step 6 vres2 = 2.16E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.919E-15; max= 10.009E-14
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.92076125E+00 eigvalue= 1.34721802E-01 local= -1.01959862E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -3.97030919E+01 Hartree= 8.97222676E+00 xc= -3.02439333E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 9.86782766E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.98515464E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24516982E+01 fr.nonlo= 0.00000000E+00 Ewald= 1.02831340E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2883285830E+01 Ha. Also 2DEtotal= 0.784581975103E+02 eV
|
|
(2DErelax= -1.9851546407E+01 Ha. 2DEnonrelax= 2.2734832238E+01 Ha)
|
|
( non-var. 2DEtotal : 2.8832862772E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
|
|
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: 4, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 2.8001395704405 -1.246E+01 3.866E-02 6.653E+01
|
|
ETOT 2 2.5561031492970 -2.440E-01 4.257E-04 4.834E-02
|
|
ETOT 3 2.5559090175693 -1.941E-04 6.105E-07 1.579E-04
|
|
ETOT 4 2.5559087778349 -2.397E-07 2.089E-09 9.324E-09
|
|
|
|
At SCF step 4 vres2 = 9.32E-09 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 26.136E-11; max= 20.888E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 5.50703574E+00 eigvalue= 1.16212759E-01 local= -1.15903240E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.54176327E+01 Hartree= 3.69023335E+00 xc= -2.17526694E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 6.72963465E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.27088155E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24516982E+01 fr.nonlo= 0.00000000E+00 Ewald= 2.81302608E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2555908778E+01 Ha. Also 2DEtotal= 0.695498148648E+02 eV
|
|
(2DErelax= -1.2708815503E+01 Ha. 2DEnonrelax= 1.5264724281E+01 Ha)
|
|
( non-var. 2DEtotal : 2.5559079502E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
|
|
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: 4, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 9.3648516603322 -1.337E+01 5.122E-02 2.957E+03
|
|
ETOT 2 3.5705453470446 -5.794E+00 2.210E-02 3.049E+02
|
|
ETOT 3 2.8833465585336 -6.872E-01 1.281E-03 3.270E-02
|
|
ETOT 4 2.8832859799589 -6.058E-05 1.397E-07 8.535E-05
|
|
ETOT 5 2.8832858304749 -1.495E-07 6.574E-10 1.170E-08
|
|
ETOT 6 2.8832858304560 -1.894E-11 1.023E-13 2.212E-10
|
|
|
|
At SCF step 6 vres2 = 2.21E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 12.146E-15; max= 10.230E-14
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.92076125E+00 eigvalue= 1.34721802E-01 local= -1.01959862E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -3.97030919E+01 Hartree= 8.97222675E+00 xc= -3.02439333E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 9.86782765E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.98515464E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24516982E+01 fr.nonlo= 0.00000000E+00 Ewald= 1.02831340E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2883285830E+01 Ha. Also 2DEtotal= 0.784581975106E+02 eV
|
|
(2DErelax= -1.9851546407E+01 Ha. 2DEnonrelax= 2.2734832238E+01 Ha)
|
|
( non-var. 2DEtotal : 2.8832862830E+00 Ha)
|
|
|
|
Components of 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 -3.6540648638E+00 0.0000000000E+00
|
|
1 1 2 1 -1.2248517592E-07 0.0000000000E+00
|
|
1 1 3 1 1.2080866805E-09 0.0000000000E+00
|
|
2 1 1 1 -1.2248517592E-07 0.0000000000E+00
|
|
2 1 2 1 -2.2752187059E+00 0.0000000000E+00
|
|
2 1 3 1 -1.3789921993E-07 0.0000000000E+00
|
|
3 1 1 1 1.2080866849E-09 0.0000000000E+00
|
|
3 1 2 1 -1.3789921992E-07 0.0000000000E+00
|
|
3 1 3 1 -3.6540648625E+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 0.0000000000E+00 0.0000000000E+00
|
|
1 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
1 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
2 1 3 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 1 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 2 1 0.0000000000E+00 0.0000000000E+00
|
|
3 1 3 1 0.0000000000E+00 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 2.8832862776 0.0000000000
|
|
1 1 2 1 -0.0000000001 -0.0000000000
|
|
1 1 3 1 0.0000000038 0.0000000000
|
|
1 1 1 2 -0.0000000037 0.0000000000
|
|
1 1 2 2 0.0000000001 0.0000000000
|
|
1 1 3 2 -1.6028284093 -0.0000000000
|
|
|
|
2 1 1 1 0.0000000000 -0.0000000000
|
|
2 1 2 1 2.5559079506 0.0000000000
|
|
2 1 3 1 -0.0000000000 -0.0000000000
|
|
2 1 1 2 -0.0000000000 0.0000000000
|
|
2 1 2 2 -0.0000000000 -0.0000000000
|
|
2 1 3 2 -0.0000000000 -0.0000000000
|
|
|
|
3 1 1 1 0.0000000040 -0.0000000000
|
|
3 1 2 1 -0.0000000001 -0.0000000000
|
|
3 1 3 1 2.8832862834 0.0000000000
|
|
3 1 1 2 -1.6028284055 -0.0000000000
|
|
3 1 2 2 0.0000000001 0.0000000000
|
|
3 1 3 2 -0.0000000035 -0.0000000000
|
|
|
|
1 2 1 1 -0.0000000037 0.0000000000
|
|
1 2 2 1 0.0000000001 0.0000000000
|
|
1 2 3 1 -1.6028284093 -0.0000000000
|
|
1 2 1 2 2.8832862772 0.0000000000
|
|
1 2 2 2 -0.0000000001 0.0000000000
|
|
1 2 3 2 0.0000000038 0.0000000000
|
|
|
|
2 2 1 1 -0.0000000000 -0.0000000000
|
|
2 2 2 1 -0.0000000000 -0.0000000000
|
|
2 2 3 1 -0.0000000000 0.0000000000
|
|
2 2 1 2 0.0000000000 -0.0000000000
|
|
2 2 2 2 2.5559079502 0.0000000000
|
|
2 2 3 2 -0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 -1.6028284055 0.0000000000
|
|
3 2 2 1 0.0000000001 0.0000000000
|
|
3 2 3 1 -0.0000000035 -0.0000000000
|
|
3 2 1 2 0.0000000040 -0.0000000000
|
|
3 2 2 2 -0.0000000001 -0.0000000000
|
|
3 2 3 2 2.8832862830 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 0.1559376029 0.0000000000
|
|
1 1 2 1 -0.0000000000 -0.0000000000
|
|
1 1 3 1 0.0000000002 0.0000000000
|
|
1 1 1 2 -0.0000000002 0.0000000000
|
|
1 1 2 2 0.0000000000 0.0000000000
|
|
1 1 3 2 -0.0866862309 -0.0000000000
|
|
|
|
2 1 1 1 0.0000000000 -0.0000000000
|
|
2 1 2 1 0.1382319065 0.0000000000
|
|
2 1 3 1 -0.0000000000 -0.0000000000
|
|
2 1 1 2 -0.0000000000 0.0000000000
|
|
2 1 2 2 -0.0000000000 -0.0000000000
|
|
2 1 3 2 -0.0000000000 -0.0000000000
|
|
|
|
3 1 1 1 0.0000000002 -0.0000000000
|
|
3 1 2 1 -0.0000000000 -0.0000000000
|
|
3 1 3 1 0.1559376032 0.0000000000
|
|
3 1 1 2 -0.0866862307 -0.0000000000
|
|
3 1 2 2 0.0000000000 0.0000000000
|
|
3 1 3 2 -0.0000000002 -0.0000000000
|
|
|
|
1 2 1 1 -0.0000000002 0.0000000000
|
|
1 2 2 1 0.0000000000 0.0000000000
|
|
1 2 3 1 -0.0866862309 -0.0000000000
|
|
1 2 1 2 0.1559376029 0.0000000000
|
|
1 2 2 2 -0.0000000000 0.0000000000
|
|
1 2 3 2 0.0000000002 0.0000000000
|
|
|
|
2 2 1 1 -0.0000000000 -0.0000000000
|
|
2 2 2 1 -0.0000000000 -0.0000000000
|
|
2 2 3 1 -0.0000000000 0.0000000000
|
|
2 2 1 2 0.0000000000 -0.0000000000
|
|
2 2 2 2 0.1382319064 0.0000000000
|
|
2 2 3 2 -0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 -0.0866862307 0.0000000000
|
|
3 2 2 1 0.0000000000 0.0000000000
|
|
3 2 3 1 -0.0000000002 -0.0000000000
|
|
3 2 1 2 0.0000000002 -0.0000000000
|
|
3 2 2 2 -0.0000000000 -0.0000000000
|
|
3 2 3 2 0.1559376032 0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.50000
|
|
Phonon energies in Hartree :
|
|
3.080796E-03 3.080796E-03 4.352641E-03 4.352641E-03 5.766542E-03
|
|
5.766542E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 6.761566E+02 6.761566E+02 9.552944E+02 9.552944E+02 1.265610E+03
|
|
- 1.265610E+03
|
|
================================================================================
|
|
|
|
---- 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= 4 k points:
|
|
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.5000 0.0000 (reduced coord)
|
|
-0.19671 -0.19671 0.71559 0.71559 0.93348 0.93348 0.93348 0.93348
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 4 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.5000 0.0000 (reduced coord)
|
|
-0.00971 -0.00971 0.00200 0.00200 0.00181 0.00181 0.00181 0.00181
|
|
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: 4, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 94, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 4.00000000E+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.
|
|
|
|
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)= 4.3000000 0.0000000 0.0000000 G(1)= 0.2325581 0.0000000 0.0000000
|
|
R(2)= 0.0000000 4.3000000 0.0000000 G(2)= 0.0000000 0.2325581 0.0000000
|
|
R(3)= 0.0000000 0.0000000 4.3000000 G(3)= 0.0000000 0.0000000 0.2325581
|
|
Unit cell volume ucvol= 7.9507000E+01 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.5000 0.5000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 2.01744
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> 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.) 0.500000 0.500000 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: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 9.3649122964286 -1.337E+01 5.140E-02 2.957E+03
|
|
ETOT 2 3.5705600803206 -5.794E+00 2.267E-02 3.049E+02
|
|
ETOT 3 2.8833465227877 -6.872E-01 1.285E-03 3.269E-02
|
|
ETOT 4 2.8832859802110 -6.054E-05 3.785E-07 8.527E-05
|
|
ETOT 5 2.8832858308547 -1.494E-07 6.237E-10 1.134E-08
|
|
ETOT 6 2.8832858308366 -1.815E-11 9.862E-14 1.839E-10
|
|
|
|
At SCF step 6 vres2 = 1.84E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 98.419E-16; max= 98.619E-15
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.92076125E+00 eigvalue= 1.34721802E-01 local= -1.01959862E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -3.97030920E+01 Hartree= 8.97222679E+00 xc= -3.02439334E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 9.86782768E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.98515464E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24516982E+01 fr.nonlo= 0.00000000E+00 Ewald= 1.02831340E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2883285831E+01 Ha. Also 2DEtotal= 0.784581975210E+02 eV
|
|
(2DErelax= -1.9851546407E+01 Ha. 2DEnonrelax= 2.2734832238E+01 Ha)
|
|
( non-var. 2DEtotal : 2.8832862530E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 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: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 9.3649388990479 -1.337E+01 5.122E-02 2.957E+03
|
|
ETOT 2 3.5705659104170 -5.794E+00 2.275E-02 3.049E+02
|
|
ETOT 3 2.8833465136846 -6.872E-01 1.281E-03 3.269E-02
|
|
ETOT 4 2.8832859801854 -6.053E-05 3.798E-07 8.530E-05
|
|
ETOT 5 2.8832858307933 -1.494E-07 6.275E-10 1.131E-08
|
|
ETOT 6 2.8832858307752 -1.810E-11 1.016E-13 1.821E-10
|
|
|
|
At SCF step 6 vres2 = 1.82E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 14.167E-15; max= 10.157E-14
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.92076125E+00 eigvalue= 1.34721802E-01 local= -1.01959862E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -3.97030920E+01 Hartree= 8.97222679E+00 xc= -3.02439334E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 9.86782769E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.98515464E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24516982E+01 fr.nonlo= 0.00000000E+00 Ewald= 1.02831340E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2883285831E+01 Ha. Also 2DEtotal= 0.784581975193E+02 eV
|
|
(2DErelax= -1.9851546407E+01 Ha. 2DEnonrelax= 2.2734832238E+01 Ha)
|
|
( non-var. 2DEtotal : 2.8832862517E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 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: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 2.8001344320670 -1.246E+01 3.778E-02 6.653E+01
|
|
ETOT 2 2.5561031626607 -2.440E-01 4.171E-04 4.833E-02
|
|
ETOT 3 2.5559090180039 -1.941E-04 5.948E-07 1.579E-04
|
|
ETOT 4 2.5559087783006 -2.397E-07 1.977E-09 9.340E-09
|
|
|
|
At SCF step 4 vres2 = 9.34E-09 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 26.250E-11; max= 19.772E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 5.50703574E+00 eigvalue= 1.16212758E-01 local= -1.15903240E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.54176327E+01 Hartree= 3.69023335E+00 xc= -2.17526694E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 6.72963465E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.27088155E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24516982E+01 fr.nonlo= 0.00000000E+00 Ewald= 2.81302608E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2555908778E+01 Ha. Also 2DEtotal= 0.695498148775E+02 eV
|
|
(2DErelax= -1.2708815503E+01 Ha. 2DEnonrelax= 1.5264724282E+01 Ha)
|
|
( non-var. 2DEtotal : 2.5559079493E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 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: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 9.3649122960246 -1.337E+01 5.140E-02 2.957E+03
|
|
ETOT 2 3.5705600799353 -5.794E+00 2.267E-02 3.049E+02
|
|
ETOT 3 2.8833465224042 -6.872E-01 1.285E-03 3.269E-02
|
|
ETOT 4 2.8832859798276 -6.054E-05 3.785E-07 8.527E-05
|
|
ETOT 5 2.8832858304714 -1.494E-07 6.237E-10 1.134E-08
|
|
ETOT 6 2.8832858304533 -1.814E-11 9.862E-14 1.839E-10
|
|
|
|
At SCF step 6 vres2 = 1.84E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 12.101E-15; max= 98.619E-15
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.92076125E+00 eigvalue= 1.34721802E-01 local= -1.01959862E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -3.97030920E+01 Hartree= 8.97222679E+00 xc= -3.02439334E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 9.86782768E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.98515464E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24516982E+01 fr.nonlo= 0.00000000E+00 Ewald= 1.02831340E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2883285830E+01 Ha. Also 2DEtotal= 0.784581975106E+02 eV
|
|
(2DErelax= -1.9851546407E+01 Ha. 2DEnonrelax= 2.2734832238E+01 Ha)
|
|
( non-var. 2DEtotal : 2.8832862526E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 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: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 9.3649388986357 -1.337E+01 5.122E-02 2.957E+03
|
|
ETOT 2 3.5705659100316 -5.794E+00 2.275E-02 3.049E+02
|
|
ETOT 3 2.8833465133043 -6.872E-01 1.281E-03 3.269E-02
|
|
ETOT 4 2.8832859798052 -6.053E-05 3.798E-07 8.530E-05
|
|
ETOT 5 2.8832858304130 -1.494E-07 6.275E-10 1.131E-08
|
|
ETOT 6 2.8832858303948 -1.817E-11 9.828E-14 1.821E-10
|
|
|
|
At SCF step 6 vres2 = 1.82E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.842E-15; max= 98.277E-15
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.92076125E+00 eigvalue= 1.34721802E-01 local= -1.01959862E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -3.97030920E+01 Hartree= 8.97222679E+00 xc= -3.02439334E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 9.86782769E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.98515464E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24516982E+01 fr.nonlo= 0.00000000E+00 Ewald= 1.02831340E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2883285830E+01 Ha. Also 2DEtotal= 0.784581975090E+02 eV
|
|
(2DErelax= -1.9851546407E+01 Ha. 2DEnonrelax= 2.2734832238E+01 Ha)
|
|
( non-var. 2DEtotal : 2.8832862513E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 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: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 2.8001344316637 -1.246E+01 3.778E-02 6.653E+01
|
|
ETOT 2 2.5561031622652 -2.440E-01 4.171E-04 4.833E-02
|
|
ETOT 3 2.5559090176085 -1.941E-04 5.948E-07 1.579E-04
|
|
ETOT 4 2.5559087779051 -2.397E-07 1.977E-09 9.340E-09
|
|
|
|
At SCF step 4 vres2 = 9.34E-09 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 26.147E-11; max= 19.772E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 5.50703574E+00 eigvalue= 1.16212758E-01 local= -1.15903240E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.54176327E+01 Hartree= 3.69023335E+00 xc= -2.17526694E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 6.72963465E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.27088155E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.24516982E+01 fr.nonlo= 0.00000000E+00 Ewald= 2.81302608E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2555908778E+01 Ha. Also 2DEtotal= 0.695498148667E+02 eV
|
|
(2DErelax= -1.2708815503E+01 Ha. 2DEnonrelax= 1.5264724281E+01 Ha)
|
|
( non-var. 2DEtotal : 2.5559079489E+00 Ha)
|
|
|
|
Components of 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 -2.2910859218E+00 0.0000000000E+00
|
|
1 1 2 1 -3.4030883958E-08 0.0000000000E+00
|
|
1 1 3 1 3.3387888120E-10 0.0000000000E+00
|
|
2 1 1 1 -3.4030883992E-08 0.0000000000E+00
|
|
2 1 2 1 -2.1014264182E+00 0.0000000000E+00
|
|
2 1 3 1 -5.9487958854E-09 0.0000000000E+00
|
|
3 1 1 1 3.3387887175E-10 0.0000000000E+00
|
|
3 1 2 1 -5.9487958938E-09 0.0000000000E+00
|
|
3 1 3 1 -2.2566147928E+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 1.3406527922E+01 0.0000000000E+00
|
|
1 1 2 1 2.2578611734E-07 0.0000000000E+00
|
|
1 1 3 1 1.0393723774E-08 0.0000000000E+00
|
|
2 1 1 1 2.2578611734E-07 0.0000000000E+00
|
|
2 1 2 1 4.5785668750E-01 0.0000000000E+00
|
|
2 1 3 1 2.4694524839E-07 0.0000000000E+00
|
|
3 1 1 1 1.0393723774E-08 0.0000000000E+00
|
|
3 1 2 1 2.4694524839E-07 0.0000000000E+00
|
|
3 1 3 1 0.0000000000E+00 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 2.8832862530 0.0000000000
|
|
1 1 2 1 0.0000000037 0.0000000000
|
|
1 1 3 1 -0.0000000001 -0.0000000000
|
|
1 1 1 2 -0.0000000035 -0.0000000000
|
|
1 1 2 2 -1.6028283809 0.0000000000
|
|
1 1 3 2 0.0000000002 0.0000000000
|
|
|
|
2 1 1 1 0.0000000037 -0.0000000000
|
|
2 1 2 1 2.8832862517 0.0000000000
|
|
2 1 3 1 -0.0000000001 0.0000000000
|
|
2 1 1 2 -1.6028283819 -0.0000000000
|
|
2 1 2 2 -0.0000000035 0.0000000000
|
|
2 1 3 2 0.0000000002 -0.0000000000
|
|
|
|
3 1 1 1 0.0000000000 -0.0000000000
|
|
3 1 2 1 0.0000000000 0.0000000000
|
|
3 1 3 1 2.5559079493 0.0000000000
|
|
3 1 1 2 -0.0000000000 0.0000000000
|
|
3 1 2 2 -0.0000000000 -0.0000000000
|
|
3 1 3 2 -0.0000000000 -0.0000000000
|
|
|
|
1 2 1 1 -0.0000000035 0.0000000000
|
|
1 2 2 1 -1.6028283809 0.0000000000
|
|
1 2 3 1 0.0000000002 -0.0000000000
|
|
1 2 1 2 2.8832862526 0.0000000000
|
|
1 2 2 2 0.0000000037 0.0000000000
|
|
1 2 3 2 -0.0000000001 0.0000000000
|
|
|
|
2 2 1 1 -1.6028283819 0.0000000000
|
|
2 2 2 1 -0.0000000035 -0.0000000000
|
|
2 2 3 1 0.0000000002 0.0000000000
|
|
2 2 1 2 0.0000000037 -0.0000000000
|
|
2 2 2 2 2.8832862513 0.0000000000
|
|
2 2 3 2 -0.0000000001 0.0000000000
|
|
|
|
3 2 1 1 -0.0000000000 -0.0000000000
|
|
3 2 2 1 -0.0000000000 -0.0000000000
|
|
3 2 3 1 -0.0000000000 0.0000000000
|
|
3 2 1 2 0.0000000000 0.0000000000
|
|
3 2 2 2 0.0000000000 0.0000000000
|
|
3 2 3 2 2.5559079489 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 0.1559376016 0.0000000000
|
|
1 1 2 1 0.0000000002 0.0000000000
|
|
1 1 3 1 -0.0000000000 -0.0000000000
|
|
1 1 1 2 -0.0000000002 -0.0000000000
|
|
1 1 2 2 -0.0866862294 0.0000000000
|
|
1 1 3 2 0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 0.0000000002 -0.0000000000
|
|
2 1 2 1 0.1559376015 0.0000000000
|
|
2 1 3 1 -0.0000000000 0.0000000000
|
|
2 1 1 2 -0.0866862294 -0.0000000000
|
|
2 1 2 2 -0.0000000002 0.0000000000
|
|
2 1 3 2 0.0000000000 -0.0000000000
|
|
|
|
3 1 1 1 0.0000000000 -0.0000000000
|
|
3 1 2 1 0.0000000000 0.0000000000
|
|
3 1 3 1 0.1382319064 0.0000000000
|
|
3 1 1 2 -0.0000000000 0.0000000000
|
|
3 1 2 2 -0.0000000000 -0.0000000000
|
|
3 1 3 2 -0.0000000000 -0.0000000000
|
|
|
|
1 2 1 1 -0.0000000002 0.0000000000
|
|
1 2 2 1 -0.0866862294 0.0000000000
|
|
1 2 3 1 0.0000000000 -0.0000000000
|
|
1 2 1 2 0.1559376015 0.0000000000
|
|
1 2 2 2 0.0000000002 0.0000000000
|
|
1 2 3 2 -0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 -0.0866862294 0.0000000000
|
|
2 2 2 1 -0.0000000002 -0.0000000000
|
|
2 2 3 1 0.0000000000 0.0000000000
|
|
2 2 1 2 0.0000000002 -0.0000000000
|
|
2 2 2 2 0.1559376015 0.0000000000
|
|
2 2 3 2 -0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 -0.0000000000 -0.0000000000
|
|
3 2 2 1 -0.0000000000 -0.0000000000
|
|
3 2 3 1 -0.0000000000 0.0000000000
|
|
3 2 1 2 0.0000000000 0.0000000000
|
|
3 2 2 2 0.0000000000 0.0000000000
|
|
3 2 3 2 0.1382319064 0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000
|
|
Phonon energies in Hartree :
|
|
3.080796E-03 3.080796E-03 4.352641E-03 4.352641E-03 5.766542E-03
|
|
5.766542E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 6.761566E+02 6.761566E+02 9.552944E+02 9.552944E+02 1.265610E+03
|
|
- 1.265610E+03
|
|
================================================================================
|
|
|
|
---- 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= 4 k points:
|
|
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.5000 0.0000 (reduced coord)
|
|
-0.19671 -0.19671 0.71559 0.71559 0.93348 0.93348 0.93348 0.93348
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 4 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.5000 0.0000 (reduced coord)
|
|
-0.00640 -0.00640 -0.01166 -0.01166 0.00128 0.00128 0.00128 0.00128
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 4.3000000000E+00 4.3000000000E+00 4.3000000000E+00 Bohr
|
|
amu 4.00260200E+00
|
|
bdeigrf 8
|
|
diemac 2.00000000E+00
|
|
ecut 8.00000000E+00 Hartree
|
|
etotal1 -3.2727952292E+00
|
|
etotal2 7.7957777786E-01
|
|
etotal3 2.8832858304E+00
|
|
etotal4 2.8832858305E+00
|
|
etotal5 2.5559087779E+00
|
|
fcart1 -2.2798700924E-12 -2.0917597206E-12 -2.9384026733E-12
|
|
2.2798700924E-12 2.0917597206E-12 2.9384026733E-12
|
|
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 512
|
|
getwfk1 0
|
|
getwfk2 1
|
|
getwfk3 1
|
|
getwfk4 1
|
|
getwfk5 1
|
|
ieig2rf1 0
|
|
ieig2rf2 1
|
|
ieig2rf3 1
|
|
ieig2rf4 1
|
|
ieig2rf5 1
|
|
istwfk1 6 3 4 9
|
|
istwfk2 1 1 1 1
|
|
istwfk3 1 1 1 1
|
|
istwfk4 1 1 1 1
|
|
istwfk5 1 1 1 1
|
|
jdtset 1 2 3 4 5
|
|
kpt 0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kptopt 3
|
|
kptrlatt 1 1 -1 -1 1 1 1 -1 1
|
|
kptrlen 7.44781847E+00
|
|
P mkmem 4
|
|
P mkqmem 4
|
|
P mk1mem 4
|
|
natom 2
|
|
nband 8
|
|
ndtset 5
|
|
ngfft 12 12 12
|
|
nkpt 4
|
|
nqpt1 0
|
|
nqpt2 1
|
|
nqpt3 1
|
|
nqpt4 1
|
|
nqpt5 1
|
|
nstep 40
|
|
nsym 1
|
|
ntypat 1
|
|
occ 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
optdriver1 0
|
|
optdriver2 1
|
|
optdriver3 1
|
|
optdriver4 1
|
|
optdriver5 1
|
|
prtpot1 0
|
|
prtpot2 1
|
|
prtpot3 1
|
|
prtpot4 1
|
|
prtpot5 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 5.00000000E-01 5.00000000E-01
|
|
qpt4 5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
qpt5 5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
rfphon1 0
|
|
rfphon2 1
|
|
rfphon3 1
|
|
rfphon4 1
|
|
rfphon5 1
|
|
shiftk -5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
smdelta1 0
|
|
smdelta2 1
|
|
smdelta3 1
|
|
smdelta4 1
|
|
smdelta5 1
|
|
spgroup 1
|
|
strten1 -1.6139545435E-03 -1.6139545435E-03 -1.6139545436E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
tolvrs1 1.00000000E-18
|
|
tolvrs2 1.00000000E-08
|
|
tolvrs3 1.00000000E-08
|
|
tolvrs4 1.00000000E-08
|
|
tolvrs5 1.00000000E-08
|
|
typat 1 1
|
|
wtk 0.25000 0.25000 0.25000 0.25000
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.1377309985E+00 1.1377309985E+00 1.1377309985E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.1500000000E+00 2.1500000000E+00 2.1500000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
znucl 2.00000
|
|
|
|
================================================================================
|
|
|
|
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= 1.2 wall= 1.2
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 6 WARNINGs and 32 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 1.2 wall= 1.2
|