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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h08 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v3_t06/t06.abi
- output file -> t06.abo
- root for input files -> t06i
- root for output files -> t06o
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 = 16 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 0
- mband = 4 mffmem = 1 mkmem = 4
mpw = 82 nfft = 4096 nkpt = 4
================================================================================
P This job should need less than 1.556 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.022 Mbytes ; DEN or POT disk file : 0.033 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 = 16 mpssoang = 1 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 0 ntypat = 1 occopt = 1
xclevel = 0
- mband = 4 mffmem = 1 mkmem = 4
- mkqmem = 4 mk1mem = 4 mpw = 82
nfft = 4096 nkpt = 4
================================================================================
P This job should need less than 1.283 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.022 Mbytes ; DEN or POT disk file : 0.033 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 = 16 mpssoang = 1 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 0 ntypat = 1 occopt = 1
xclevel = 0
- mband = 4 mffmem = 1 mkmem = 4
- mkqmem = 4 mk1mem = 4 mpw = 82
nfft = 4096 nkpt = 4
================================================================================
P This job should need less than 1.283 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.022 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 1.00000000E+00
asr 0
chneut 0
diemac1 1.00000000E+06
diemac2 1.00000000E+00
diemac3 1.00000000E+00
diemix1 1.00000000E+00
diemix2 3.50000000E-01
diemix3 3.50000000E-01
dilatmx 1.10000000E+00
ecut 1.20000000E+00 Hartree
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 1
get1wf1 0
get1wf2 0
get1wf3 2
ixc 0
jdtset 1 2 3
kpt 0.00000000E+00 0.00000000E+00 -3.75000000E-01
0.00000000E+00 0.00000000E+00 -1.25000000E-01
0.00000000E+00 0.00000000E+00 1.25000000E-01
0.00000000E+00 0.00000000E+00 3.75000000E-01
kptopt 0
P mkmem 4
P mkqmem 4
P mk1mem 4
natom 2
nband 4
ndtset 3
ngfft 16 16 16
nkpt 4
nqpt1 0
nqpt2 1
nqpt3 1
nstep1 30
nstep2 12
nstep3 30
nsym 1
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 1
optdriver3 1
prtpot1 0
prtpot2 1
prtpot3 1
rfatpol 2 2
rfdir 0 0 1
rfphon1 0
rfphon2 1
rfphon3 1
spgroup 1
tolwfr 1.00000000E-15
typat 1 1
wtk 0.25000 0.25000 0.25000 0.25000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.5875316258E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.0000000000E-01
znucl 32.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== 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: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 82, }
cutoff_energies: {ecut: 1.2, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
No xc applied (usually for testing) - ixc=0
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.0000000E+03 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= 16 16 16
ecut(hartree)= 1.452 => boxcut(ratio)= 2.94966
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 3.158273 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/32ge.SJ_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/32ge.SJ_mod
- Starkloff-Joannopoulos local psp ( !!! OLD : only for tests)
- 32.00000 4.00000 900101 znucl, zion, pspdat
5 3 0 0 700 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
1.000000E-06 2.603367E-02 r1 and al (Hamman grid)
0 0.000 0.000 0 1.0500000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
Note: local psp for atom with Z= 32.0
pspatm : epsatm= 27.96404307
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
4.47424689E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.500 81.498
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -4.4806623370892 -4.481E+00 3.867E-04 1.008E+02
ETOT 2 -4.7780975497327 -2.974E-01 8.599E-07 8.118E-01
ETOT 3 -4.7793314156778 -1.234E-03 1.216E-06 1.373E-01
ETOT 4 -4.7794392055794 -1.078E-04 6.502E-08 2.678E-02
ETOT 5 -4.7794591124761 -1.991E-05 3.254E-08 8.190E-04
ETOT 6 -4.7794606723846 -1.560E-06 1.343E-08 9.201E-05
ETOT 7 -4.7794608644840 -1.921E-07 1.089E-09 6.553E-06
ETOT 8 -4.7794608736285 -9.145E-09 8.224E-11 3.572E-07
ETOT 9 -4.7794608747648 -1.136E-09 1.545E-11 5.724E-08
ETOT 10 -4.7794608748330 -6.822E-11 2.113E-12 1.682E-08
ETOT 11 -4.7794608748878 -5.472E-11 4.766E-13 2.175E-09
ETOT 12 -4.7794608748821 5.697E-12 4.039E-13 2.512E-09
ETOT 13 -4.7794608748984 -1.638E-11 1.692E-13 8.384E-11
ETOT 14 -4.7794608748992 -7.123E-13 6.202E-15 6.643E-12
ETOT 15 -4.7794608748991 2.132E-14 5.602E-15 1.968E-11
ETOT 16 -4.7794608748991 2.132E-14 9.182E-16 1.176E-11
At SCF step 16 max residual= 9.18E-16 < tolwfr= 1.00E-15 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.51864385E-04 sigma(3 2)= 8.12372125E-12
sigma(2 2)= 1.51864376E-04 sigma(3 1)= -1.93076883E-10
sigma(3 3)= -2.42283999E-03 sigma(2 1)= -5.34839437E-12
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: 2.132E-14, res2: 1.176E-11, residm: 9.182E-16, diffor: null, }
etotal : -4.77946087E+00
entropy : 0.00000000E+00
fermie : 1.11308993E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.51864385E-04, -5.34839437E-12, -1.93076883E-10, ]
- [ -5.34839437E-12, 1.51864376E-04, 8.12372125E-12, ]
- [ -1.93076883E-10, 8.12372125E-12, -2.42283999E-03, ]
pressure_GPa: 2.0782E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ge]
- [ 0.0000E+00, 0.0000E+00, 3.0000E-01, Ge]
cartesian_forces: # hartree/bohr
- [ 2.71109764E-08, 4.08138145E-09, -8.55922195E-01, ]
- [ -2.71109764E-08, -4.08138145E-09, 8.55922195E-01, ]
force_length_stats: {min: 8.55922195E-01, max: 8.55922195E-01, mean: 8.55922195E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.46256149
2 2.00000 1.42238603
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.709E-17; max= 91.818E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.300000000000
rms dE/dt= 4.9417E+00; max dE/dt= 8.5592E+00; dE/dt below (all hartree)
1 -0.000000234606 -0.000000107817 8.559221913855
2 0.000000307614 -0.000000026189 -8.559221983163
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 1.58753162577000
cartesian forces (hartree/bohr) at end:
1 0.00000002711098 0.00000000408138 -0.85592219485090
2 -0.00000002711098 -0.00000000408138 0.85592219485090
frms,max,avg= 4.9416691E-01 8.5592219E-01 -3.650E-09 6.700E-09 3.465E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000139410234 0.00000020987305 -44.01328519125066
2 -0.00000139410234 -0.00000020987305 44.01328519125066
frms,max,avg= 2.5411082E+01 4.4013285E+01 -1.877E-07 3.445E-07 1.782E-07 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t06o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.11131 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.0000 0.0000 -0.3750 (reduced coord)
-0.17950 -0.00480 0.11131 0.11131
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.16285337327726E+00
hartree : 1.92335229626557E+00
xc : 0.00000000000000E+00
Ewald energy : -3.40312010772530E+00
psp_core : 4.47424689112462E-01
local_psp : -5.90997112582911E+00
non_local_psp : 0.00000000000000E+00
total_energy : -4.77946087489912E+00
total_energy_eV : -1.30055744510731E+02
band_energy : 9.95868221187726E-02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.51864385E-04 sigma(3 2)= 8.12372125E-12
sigma(2 2)= 1.51864376E-04 sigma(3 1)= -1.93076883E-10
sigma(3 3)= -2.42283999E-03 sigma(2 1)= -5.34839437E-12
-Cartesian components of stress tensor (GPa) [Pressure= 2.0782E+01 GPa]
- sigma(1 1)= 4.46800373E+00 sigma(3 2)= 2.39008091E-07
- sigma(2 2)= 4.46800345E+00 sigma(3 1)= -5.68051708E-06
- sigma(3 3)= -7.12824015E+01 sigma(2 1)= -1.57355169E-07
================================================================================
== 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: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 82, }
cutoff_energies: {ecut: 1.2, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
No xc applied (usually for testing) - ixc=0
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.0000000E+03 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= 16 16 16
ecut(hartree)= 1.452 => boxcut(ratio)= 2.94966
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 3.158273 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 3 ipert= 2
================================================================================
--------------------------------------------------------------------------------
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 : the number of k-points, thanks to the symmetries,
is reduced to 2 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 12, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-15, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 263.30335780052 9.921E+01 4.049E-02 2.149E+04
ETOT 2 132.79562679230 -1.305E+02 1.292E-02 2.153E+03
ETOT 3 118.43127830952 -1.436E+01 1.316E-03 6.631E+01
ETOT 4 118.03618880869 -3.951E-01 4.425E-05 1.282E+00
ETOT 5 118.03010126177 -6.088E-03 2.453E-06 5.967E-02
ETOT 6 118.02988561634 -2.156E-04 1.368E-07 3.906E-03
ETOT 7 118.02986268548 -2.293E-05 4.937E-09 5.092E-04
ETOT 8 118.02986138131 -1.304E-06 7.822E-10 7.966E-06
ETOT 9 118.02986134343 -3.788E-08 8.589E-12 4.245E-07
ETOT 10 118.02986134090 -2.538E-09 3.054E-13 1.227E-08
ETOT 11 118.02986134089 -5.215E-12 8.099E-15 3.304E-09
ETOT 12 118.02986134087 -1.739E-11 6.344E-15 2.047E-11
scprqt: WARNING -
nstep= 12 was not enough SCF cycles to converge;
maximum residual= 6.344E-15 exceeds tolwfr= 1.000E-15
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 14.905E-16; max= 63.438E-16
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.45881758E+01 eigvalue= -4.07914911E+00 local= -9.04130077E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -9.21176393E+01 Hartree= 2.45910941E+01 xc= 0.00000000E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+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= -4.60588193E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 3.30479060E+01 fr.nonlo= 0.00000000E+00 Ewald= 1.31040775E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1180298613E+03 Ha. Also 2DEtotal= 0.321175586389E+04 eV
(2DErelax= -4.6058819343E+01 Ha. 2DEnonrelax= 1.6408868068E+02 Ha)
( non-var. 2DEtotal : 1.1802986102E+02 Ha)
================================================================================
---- 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 3 2 -0.0000116616 0.0000000000
2 1 3 2 -0.0000015634 0.0000000000
3 1 3 2 -118.0298614703 -0.0000000000
1 2 3 2 0.0000122266 0.0000000000
2 2 3 2 0.0000024445 0.0000000000
3 2 1 1 -0.0000116616 -0.0000000000
3 2 2 1 -0.0000015634 -0.0000000000
3 2 3 1 -118.0298614703 0.0000000000
3 2 1 2 0.0000122266 0.0000000000
3 2 2 2 0.0000024445 0.0000000000
3 2 3 2 118.0298610190 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 3 2 -0.0000001166 0.0000000000
2 1 3 2 -0.0000000156 0.0000000000
3 1 3 2 -1.1802986147 -0.0000000000
1 2 3 2 0.0000001223 0.0000000000
2 2 3 2 0.0000000244 0.0000000000
3 2 1 1 -0.0000001166 -0.0000000000
3 2 2 1 -0.0000000156 -0.0000000000
3 2 3 1 -1.1802986147 0.0000000000
3 2 1 2 0.0000001223 0.0000000000
3 2 2 2 0.0000000244 0.0000000000
3 2 3 2 1.1802986102 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 0.000000E+00 0.000000E+00
2.544579E-02
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 5.584705E+03
chkph3 : WARNING -
Dynamical matrix incomplete, phonon frequencies may be wrong, see the log file for more explanations.
================================================================================
== 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: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 82, }
cutoff_energies: {ecut: 1.2, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : get1wf/=0, take file _1WF from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
No xc applied (usually for testing) - ixc=0
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.0000000E+03 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= 16 16 16
ecut(hartree)= 1.452 => boxcut(ratio)= 2.94966
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 3.158273 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 3 ipert= 2
================================================================================
--------------------------------------------------------------------------------
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 : the number of k-points, thanks to the symmetries,
is reduced to 2 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 1
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-15, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 118.02986134087 -4.606E+01 9.160E-16 7.622E-12
At SCF step 1 max residual= 9.16E-16 < tolwfr= 1.00E-15 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 63.517E-17; max= 91.603E-17
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.45881757E+01 eigvalue= -4.07914894E+00 local= -9.04130113E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -9.21176384E+01 Hartree= 2.45910934E+01 xc= 0.00000000E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+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= -4.60588193E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 3.30479060E+01 fr.nonlo= 0.00000000E+00 Ewald= 1.31040775E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1180298613E+03 Ha. Also 2DEtotal= 0.321175586389E+04 eV
(2DErelax= -4.6058819343E+01 Ha. 2DEnonrelax= 1.6408868068E+02 Ha)
( non-var. 2DEtotal : 1.1802986150E+02 Ha)
================================================================================
---- 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 3 2 -0.0000116607 0.0000000000
2 1 3 2 -0.0000015621 0.0000000000
3 1 3 2 -118.0298600694 -0.0000000000
1 2 3 2 0.0000122174 0.0000000000
2 2 3 2 0.0000024437 0.0000000000
3 2 1 1 -0.0000116607 -0.0000000000
3 2 2 1 -0.0000015621 -0.0000000000
3 2 3 1 -118.0298600694 0.0000000000
3 2 1 2 0.0000122174 0.0000000000
3 2 2 2 0.0000024437 0.0000000000
3 2 3 2 118.0298615021 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 3 2 -0.0000001166 0.0000000000
2 1 3 2 -0.0000000156 0.0000000000
3 1 3 2 -1.1802986007 -0.0000000000
1 2 3 2 0.0000001222 0.0000000000
2 2 3 2 0.0000000244 0.0000000000
3 2 1 1 -0.0000001166 -0.0000000000
3 2 2 1 -0.0000000156 -0.0000000000
3 2 3 1 -1.1802986007 0.0000000000
3 2 1 2 0.0000001222 0.0000000000
3 2 2 2 0.0000000244 0.0000000000
3 2 3 2 1.1802986150 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 0.000000E+00 0.000000E+00
2.544579E-02
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 5.584705E+03
chkph3 : WARNING -
Dynamical matrix incomplete, phonon frequencies may be wrong, see the log file for more explanations.
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 1.00000000E+00
asr 0
chneut 0
diemac1 1.00000000E+06
diemac2 1.00000000E+00
diemac3 1.00000000E+00
diemix1 1.00000000E+00
diemix2 3.50000000E-01
diemix3 3.50000000E-01
dilatmx 1.10000000E+00
ecut 1.20000000E+00 Hartree
etotal1 -4.7794608749E+00
etotal2 1.1802986134E+02
etotal3 1.1802986134E+02
fcart1 2.7110976447E-08 4.0813814526E-09 -8.5592219485E-01
-2.7110976447E-08 -4.0813814526E-09 8.5592219485E-01
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
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 1
get1wf1 0
get1wf2 0
get1wf3 2
ixc 0
jdtset 1 2 3
kpt 0.00000000E+00 0.00000000E+00 -3.75000000E-01
0.00000000E+00 0.00000000E+00 -1.25000000E-01
0.00000000E+00 0.00000000E+00 1.25000000E-01
0.00000000E+00 0.00000000E+00 3.75000000E-01
kptopt 0
P mkmem 4
P mkqmem 4
P mk1mem 4
natom 2
nband 4
ndtset 3
ngfft 16 16 16
nkpt 4
nqpt1 0
nqpt2 1
nqpt3 1
nstep1 30
nstep2 12
nstep3 30
nsym 1
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 1
optdriver3 1
prtpot1 0
prtpot2 1
prtpot3 1
rfatpol 2 2
rfdir 0 0 1
rfphon1 0
rfphon2 1
rfphon3 1
spgroup 1
strten1 1.5186438546E-04 1.5186437598E-04 -2.4228399906E-03
8.1237212454E-12 -1.9307688349E-10 -5.3483943725E-12
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
tolwfr 1.00000000E-15
typat 1 1
wtk 0.25000 0.25000 0.25000 0.25000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.5875316258E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.0000000000E-01
znucl 32.00000
================================================================================
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] 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
-
- [2] 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
-
- [3] 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
-
- [4] 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
-
- [5] 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= 0.4 wall= 0.5
================================================================================
Calculation completed.
.Delivered 67 WARNINGs and 29 COMMENTs to log file.
+Overall time at end (sec) : cpu= 0.4 wall= 0.5
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