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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 19h12 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v7_t09/t09.abi
- output file -> t09.abo
- root for input files -> t09i
- root for output files -> t09o
Symmetries : space group C2/m (# 12); Bravais mC (1-face-center monocl.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 3 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 24 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 4
mpw = 420 nfft = 13824 nkpt = 4
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 13824
================================================================================
P This job should need less than 7.398 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.310 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0366000000E+01 1.0366000000E+01 1.0366000000E+01 Bohr
amu 2.80855000E+01
chksymbreak 0
chksymtnons 0
densfor_pred 6
diemac 1.20000000E+01
ecut 1.00000000E+01 Hartree
extrapwf 1
- fftalg 512
ionmov 3
ixc 2
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.46597378E+01
P mkmem 4
natom 2
nband 12
ngfft 24 24 24
ngfftdg 24 24 24
nkpt 4
nstep 20
nsym 4
ntime 10
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 7
pawecutdg 1.20000000E+01 Hartree
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 12
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
tnons 0.0000000 0.0000000 0.0000000 0.1900000 0.2200000 0.4000000
0.0000000 0.0000000 0.0000000 0.1900000 0.2200000 0.4000000
toldfe 1.00000000E-10 Hartree
tsmear 1.00000000E-03 Hartree
typat 1 1
useylm 1
wtk 0.25000 0.25000 0.25000 0.25000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.7004897927E+00 1.6182080286E+00 1.1245174436E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.2134600000E+00 3.0579700000E+00 2.1250300000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9000000000E-01 2.2000000000E-01 4.0000000000E-01
znucl 14.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== 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: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 420, }
cutoff_energies: {ecut: 10.0, pawecutdg: 12.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 0, ionmov: 3, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1830000 5.1830000 G(1)= -0.0964692 0.0964692 0.0964692
R(2)= 5.1830000 0.0000000 5.1830000 G(2)= 0.0964692 -0.0964692 0.0964692
R(3)= 5.1830000 5.1830000 0.0000000 G(3)= 0.0964692 0.0964692 -0.0964692
Unit cell volume ucvol= 2.7846693E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 10.000 => boxcut(ratio)= 2.30012
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 13.226344 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 12.000 => boxcut(ratio)= 2.09971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/si_ps.736.lda
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/si_ps.736.lda
- silicon - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.2.1
- 14.00000 4.00000 20071017 znucl, zion, pspdat
7 2 1 0 620 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.81165366
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 620 , AA= 0.65134E-04 BB= 0.16667E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 616 , AA= 0.65134E-04 BB= 0.16667E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 663 , AA= 0.65134E-04 BB= 0.16667E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 717 , AA= 0.65134E-04 BB= 0.16667E-01
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
4.54064827E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 419.250 419.248
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -7.9499248443120 -7.950E+00 1.459E-01 2.152E+00
ETOT 2 -7.9558184758796 -5.894E-03 3.500E-03 3.518E-01
ETOT 3 -7.9503910565725 5.427E-03 1.877E-02 7.033E-02
ETOT 4 -7.9496401209976 7.509E-04 8.252E-04 5.768E-03
ETOT 5 -7.9496031095326 3.701E-05 1.211E-04 7.554E-04
ETOT 6 -7.9496048397290 -1.730E-06 1.597E-05 3.088E-05
ETOT 7 -7.9496045325136 3.072E-07 1.453E-06 2.872E-06
ETOT 8 -7.9496045828387 -5.033E-08 2.643E-07 4.346E-06
ETOT 9 -7.9496045337253 4.911E-08 2.591E-08 1.014E-07
ETOT 10 -7.9496045346739 -9.486E-10 4.984E-09 1.412E-08
ETOT 11 -7.9496045347290 -5.511E-11 4.763E-10 9.918E-09
ETOT 12 -7.9496045346665 6.247E-11 9.407E-11 1.879E-09
At SCF step 12, etot is converged :
for the second time, diff in etot= 6.247E-11 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.19337799E-06 sigma(3 2)= 9.85689733E-04
sigma(2 2)= -4.86612570E-04 sigma(3 1)= 7.77348027E-04
sigma(3 3)= -4.86612570E-04 sigma(2 1)= -7.77348027E-04
--- !ResultsGS
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1830000, 5.1830000, ]
- [ 5.1830000, 0.0000000, 5.1830000, ]
- [ 5.1830000, 5.1830000, 0.0000000, ]
lattice_lengths: [ 7.32987, 7.32987, 7.32987, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7846693E+02
convergence: {deltae: 6.247E-11, res2: 1.879E-09, residm: 9.407E-11, diffor: null, }
etotal : -7.94960453E+00
entropy : 0.00000000E+00
fermie : 1.96967839E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 8.19337799E-06, -7.77348027E-04, 7.77348027E-04, ]
- [ -7.77348027E-04, -4.86612570E-04, 9.85689733E-04, ]
- [ 7.77348027E-04, 9.85689733E-04, -4.86612570E-04, ]
pressure_GPa: 9.4641E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 1.9000E-01, 2.2000E-01, 4.0000E-01, Si]
cartesian_forces: # hartree/bohr
- [ 1.07961039E-01, 1.13371829E-01, -1.13371829E-01, ]
- [ -1.07961039E-01, -1.13371829E-01, 1.13371829E-01, ]
force_length_stats: {min: 1.93292341E-01, max: 1.93292341E-01, mean: 1.93292341E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.81165 1.40587403
2 1.81165 1.38181373
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.125712128337973
Compensation charge over fft grid = -0.125714124568167
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.44130 1.01572 -0.00015 0.00015 -0.00013 -0.00031 0.00031 -0.00028
1.01572 2.32347 -0.00032 0.00032 -0.00029 -0.00068 0.00068 -0.00061
-0.00015 -0.00032 0.13751 -0.00004 0.00005 0.29437 -0.00008 0.00010
0.00015 0.00032 -0.00004 0.13751 -0.00005 -0.00008 0.29437 -0.00010
-0.00013 -0.00029 0.00005 -0.00005 0.13750 0.00010 -0.00010 0.29436
-0.00031 -0.00068 0.29437 -0.00008 0.00010 0.62755 -0.00016 0.00021
0.00031 0.00068 -0.00008 0.29437 -0.00010 -0.00016 0.62755 -0.00021
-0.00028 -0.00061 0.00010 -0.00010 0.29436 0.00021 -0.00021 0.62752
Atom # 2
0.44130 1.01572 0.00015 -0.00015 0.00013 0.00031 -0.00031 0.00028
1.01572 2.32347 0.00032 -0.00032 0.00029 0.00068 -0.00068 0.00061
0.00015 0.00032 0.13751 -0.00004 0.00005 0.29437 -0.00008 0.00010
-0.00015 -0.00032 -0.00004 0.13751 -0.00005 -0.00008 0.29437 -0.00010
0.00013 0.00029 0.00005 -0.00005 0.13750 0.00010 -0.00010 0.29436
0.00031 0.00068 0.29437 -0.00008 0.00010 0.62755 -0.00016 0.00021
-0.00031 -0.00068 -0.00008 0.29437 -0.00010 -0.00016 0.62755 -0.00021
0.00028 0.00061 0.00010 -0.00010 0.29436 0.00021 -0.00021 0.62752
Augmentation waves occupancies Rhoij:
Atom # 1
1.73370 -0.04170 -0.27615 0.27615 -0.24959 0.06462 -0.06462 0.05920
-0.04170 0.00581 0.03229 -0.03229 0.03309 -0.00519 0.00519 -0.00595
-0.27615 0.03229 1.89668 -0.47707 0.36299 -0.22528 0.07253 -0.06227
0.27615 -0.03229 -0.47707 1.89668 -0.36299 0.07253 -0.22528 0.06227
-0.24959 0.03309 0.36299 -0.36299 1.74241 -0.06174 0.06174 -0.20963
0.06462 -0.00519 -0.22528 0.07253 -0.06174 0.03100 -0.01282 0.01078
-0.06462 0.00519 0.07253 -0.22528 0.06174 -0.01282 0.03100 -0.01078
0.05920 -0.00595 -0.06227 0.06227 -0.20963 0.01078 -0.01078 0.02900
Atom # 2
1.73370 -0.04170 0.27615 -0.27615 0.24959 -0.06462 0.06462 -0.05920
-0.04170 0.00581 -0.03229 0.03229 -0.03309 0.00519 -0.00519 0.00595
0.27615 -0.03229 1.89668 -0.47707 0.36299 -0.22528 0.07253 -0.06227
-0.27615 0.03229 -0.47707 1.89668 -0.36299 0.07253 -0.22528 0.06227
0.24959 -0.03309 0.36299 -0.36299 1.74241 -0.06174 0.06174 -0.20963
-0.06462 0.00519 -0.22528 0.07253 -0.06174 0.03100 -0.01282 0.01078
0.06462 -0.00519 0.07253 -0.22528 0.06174 -0.01282 0.03100 -0.01078
-0.05920 0.00595 -0.06227 0.06227 -0.20963 0.01078 -0.01078 0.02900
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.21346000000000E+00 3.05797000000000E+00 2.12503000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.90000000000000E-01 2.20000000000000E-01 4.00000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.13372E-01 1.11597E-01 (free atoms)
1.07961039104201E-01 1.13371828981296E-01 -1.13371828981296E-01
-1.07961039104201E-01 -1.13371828981296E-01 1.13371828981296E-01
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.34241371504773E-17 2.80441239329815E-02 -1.14716825528713E+00
-2.34241371504773E-17 -2.80441239329815E-02 1.14716825528713E+00
Total energy (etotal) [Ha]= -7.94960453466653E+00
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.0161291840537 -8.016E+00 7.488E-04 2.651E-01
ETOT 2 -8.0108939793486 5.235E-03 5.664E-06 2.885E-02
ETOT 3 -8.0103176839196 5.763E-04 2.553E-05 3.613E-04
ETOT 4 -8.0103296416780 -1.196E-05 3.359E-06 8.085E-05
ETOT 5 -8.0103297826837 -1.410E-07 3.577E-06 3.794E-06
ETOT 6 -8.0103298768825 -9.420E-08 5.448E-07 4.280E-07
ETOT 7 -8.0103298751736 1.709E-09 6.762E-07 5.144E-08
ETOT 8 -8.0103298747063 4.672E-10 1.147E-07 2.918E-10
ETOT 9 -8.0103298747511 -4.477E-11 1.465E-07 9.427E-11
ETOT 10 -8.0103298747512 -1.243E-13 2.518E-08 5.656E-12
At SCF step 10, etot is converged :
for the second time, diff in etot= 1.243E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.32271359E-05 sigma(3 2)= 5.13694034E-04
sigma(2 2)= 8.14021822E-06 sigma(3 1)= 2.46289946E-04
sigma(3 3)= 8.14021822E-06 sigma(2 1)= -2.46289946E-04
--- !ResultsGS
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1830000, 5.1830000, ]
- [ 5.1830000, 0.0000000, 5.1830000, ]
- [ 5.1830000, 5.1830000, 0.0000000, ]
lattice_lengths: [ 7.32987, 7.32987, 7.32987, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7846693E+02
convergence: {deltae: -1.243E-13, res2: 5.656E-12, residm: 2.518E-08, diffor: null, }
etotal : -8.01032987E+00
entropy : 0.00000000E+00
fermie : 2.00533033E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 8.32271359E-05, -2.46289946E-04, 2.46289946E-04, ]
- [ -2.46289946E-04, 8.14021822E-06, 5.13694034E-04, ]
- [ 2.46289946E-04, 5.13694034E-04, 8.14021822E-06, ]
pressure_GPa: -9.7587E-01
xred :
- [ -1.0415E-02, -1.1459E-02, 3.2289E-02, Si]
- [ 2.0041E-01, 2.3146E-01, 3.6771E-01, Si]
cartesian_forces: # hartree/bohr
- [ 6.68061545E-02, 5.55225202E-02, -5.55225202E-02, ]
- [ -6.68061545E-02, -5.55225202E-02, 5.55225202E-02, ]
force_length_stats: {min: 1.03094921E-01, max: 1.03094921E-01, mean: 1.03094921E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.81165 1.33396391
2 1.81165 1.32558929
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.118515788374480
Compensation charge over fft grid = -0.118515105540605
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.44060 1.01397 -0.00011 0.00011 -0.00021 -0.00024 0.00024 -0.00047
1.01397 2.31911 -0.00025 0.00025 -0.00051 -0.00055 0.00055 -0.00115
-0.00011 -0.00025 0.13727 0.00000 0.00002 0.29383 0.00001 0.00004
0.00011 0.00025 0.00000 0.13727 -0.00002 0.00001 0.29383 -0.00004
-0.00021 -0.00051 0.00002 -0.00002 0.13727 0.00004 -0.00004 0.29383
-0.00024 -0.00055 0.29383 0.00001 0.00004 0.62632 0.00004 0.00008
0.00024 0.00055 0.00001 0.29383 -0.00004 0.00004 0.62632 -0.00008
-0.00047 -0.00115 0.00004 -0.00004 0.29383 0.00008 -0.00008 0.62632
Atom # 2
0.44060 1.01397 0.00011 -0.00011 0.00021 0.00024 -0.00024 0.00047
1.01397 2.31911 0.00025 -0.00025 0.00051 0.00055 -0.00055 0.00115
0.00011 0.00025 0.13727 0.00000 0.00002 0.29383 0.00001 0.00004
-0.00011 -0.00025 0.00000 0.13727 -0.00002 0.00001 0.29383 -0.00004
0.00021 0.00051 0.00002 -0.00002 0.13727 0.00004 -0.00004 0.29383
0.00024 0.00055 0.29383 0.00001 0.00004 0.62632 0.00004 0.00008
-0.00024 -0.00055 0.00001 0.29383 -0.00004 0.00004 0.62632 -0.00008
0.00047 0.00115 0.00004 -0.00004 0.29383 0.00008 -0.00008 0.62632
Augmentation waves occupancies Rhoij:
Atom # 1
1.60469 -0.03330 -0.13691 0.13691 -0.10177 0.03191 -0.03191 0.02915
-0.03330 0.00340 0.01488 -0.01488 0.02428 -0.00259 0.00259 -0.00378
-0.13691 0.01488 1.85264 -0.35984 0.18432 -0.22131 0.05603 -0.03818
0.13691 -0.01488 -0.35984 1.85264 -0.18432 0.05603 -0.22131 0.03818
-0.10177 0.02428 0.18432 -0.18432 1.78916 -0.03836 0.03836 -0.20813
0.03191 -0.00259 -0.22131 0.05603 -0.03836 0.03015 -0.00975 0.00671
-0.03191 0.00259 0.05603 -0.22131 0.03836 -0.00975 0.03015 -0.00671
0.02915 -0.00378 -0.03818 0.03818 -0.20813 0.00671 -0.00671 0.02842
Atom # 2
1.60469 -0.03330 0.13691 -0.13691 0.10177 -0.03191 0.03191 -0.02915
-0.03330 0.00340 -0.01488 0.01488 -0.02428 0.00259 -0.00259 0.00378
0.13691 -0.01488 1.85264 -0.35984 0.18432 -0.22131 0.05603 -0.03818
-0.13691 0.01488 -0.35984 1.85264 -0.18432 0.05603 -0.22131 0.03818
0.10177 -0.02428 0.18432 -0.18432 1.78916 -0.03836 0.03836 -0.20813
-0.03191 0.00259 -0.22131 0.05603 -0.03836 0.03015 -0.00975 0.00671
0.03191 -0.00259 0.05603 -0.22131 0.03836 -0.00975 0.03015 -0.00671
-0.02915 0.00378 -0.03818 0.03818 -0.20813 0.00671 -0.00671 0.02842
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
1.07961039104201E-01 1.13371828981296E-01 -1.13371828981296E-01
3.10549896089580E+00 2.94459817101870E+00 2.23840182898130E+00
Reduced coordinates (xred)
-1.04149179147406E-02 -1.14588673411529E-02 3.22887031706341E-02
2.00414917914741E-01 2.31458867341153E-01 3.67711296829366E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.68062E-02 5.95219E-02 (free atoms)
6.68061544641130E-02 5.55225201708675E-02 -5.55225201708675E-02
-6.68061544641130E-02 -5.55225201708675E-02 5.55225201708675E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
7.49038709030842E-18 -5.84830765418917E-02 -6.34029520633104E-01
-7.49038709030842E-18 5.84830765418917E-02 6.34029520633104E-01
Total energy (etotal) [Ha]= -8.01032987475123E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.07253E-02
Relative =-7.60972E-03
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.0278201827515 -8.028E+00 2.174E-03 2.771E-02
ETOT 2 -8.0270565877243 7.636E-04 2.094E-05 3.409E-03
ETOT 3 -8.0269659838717 9.060E-05 5.997E-05 1.070E-04
ETOT 4 -8.0269679204812 -1.937E-06 1.400E-05 1.563E-05
ETOT 5 -8.0269680334285 -1.129E-07 2.202E-05 1.162E-06
ETOT 6 -8.0269680539659 -2.054E-08 5.195E-06 3.540E-08
ETOT 7 -8.0269680544257 -4.598E-10 8.328E-06 6.303E-09
ETOT 8 -8.0269680543801 4.559E-11 2.022E-06 1.101E-10
ETOT 9 -8.0269680543844 -4.245E-12 3.236E-06 7.322E-12
At SCF step 9, etot is converged :
for the second time, diff in etot= 4.245E-12 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.29991251E-04 sigma(3 2)= 3.74957985E-04
sigma(2 2)= 9.94317918E-05 sigma(3 1)= 1.16333761E-04
sigma(3 3)= 9.94317918E-05 sigma(2 1)= -1.16333761E-04
--- !ResultsGS
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1830000, 5.1830000, ]
- [ 5.1830000, 0.0000000, 5.1830000, ]
- [ 5.1830000, 5.1830000, 0.0000000, ]
lattice_lengths: [ 7.32987, 7.32987, 7.32987, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7846693E+02
convergence: {deltae: -4.245E-12, res2: 7.322E-12, residm: 3.236E-06, diffor: null, }
etotal : -8.02696805E+00
entropy : 0.00000000E+00
fermie : 2.16671526E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.29991251E-04, -1.16333761E-04, 1.16333761E-04, ]
- [ -1.16333761E-04, 9.94317918E-05, 3.74957985E-04, ]
- [ 1.16333761E-04, 3.74957985E-04, 9.94317918E-05, ]
pressure_GPa: -3.2251E+00
xred :
- [ -1.8055E-02, -1.3879E-02, 4.9989E-02, Si]
- [ 2.0805E-01, 2.3388E-01, 3.5001E-01, Si]
cartesian_forces: # hartree/bohr
- [ 3.79254153E-02, 2.64850804E-02, -2.64850804E-02, ]
- [ -3.79254153E-02, -2.64850804E-02, 2.64850804E-02, ]
force_length_stats: {min: 5.33034341E-02, max: 5.33034341E-02, mean: 5.33034341E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.81165 1.32163100
2 1.81165 1.32531631
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.118788528941085
Compensation charge over fft grid = -0.118788320203301
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.44042 1.01354 -0.00006 0.00006 -0.00015 -0.00012 0.00012 -0.00035
1.01354 2.31803 -0.00013 0.00013 -0.00038 -0.00029 0.00029 -0.00087
-0.00006 -0.00013 0.13721 0.00002 0.00001 0.29369 0.00004 0.00002
0.00006 0.00013 0.00002 0.13721 -0.00001 0.00004 0.29369 -0.00002
-0.00015 -0.00038 0.00001 -0.00001 0.13721 0.00002 -0.00002 0.29370
-0.00012 -0.00029 0.29369 0.00004 0.00002 0.62600 0.00009 0.00003
0.00012 0.00029 0.00004 0.29369 -0.00002 0.00009 0.62600 -0.00003
-0.00035 -0.00087 0.00002 -0.00002 0.29370 0.00003 -0.00003 0.62600
Atom # 2
0.44042 1.01354 0.00006 -0.00006 0.00015 0.00012 -0.00012 0.00035
1.01354 2.31803 0.00013 -0.00013 0.00038 0.00029 -0.00029 0.00087
0.00006 0.00013 0.13721 0.00002 0.00001 0.29369 0.00004 0.00002
-0.00006 -0.00013 0.00002 0.13721 -0.00001 0.00004 0.29369 -0.00002
0.00015 0.00038 0.00001 -0.00001 0.13721 0.00002 -0.00002 0.29370
0.00012 0.00029 0.29369 0.00004 0.00002 0.62600 0.00009 0.00003
-0.00012 -0.00029 0.00004 0.29369 -0.00002 0.00009 0.62600 -0.00003
0.00035 0.00087 0.00002 -0.00002 0.29370 0.00003 -0.00003 0.62600
Augmentation waves occupancies Rhoij:
Atom # 1
1.57692 -0.02659 -0.06354 0.06354 -0.03461 0.01520 -0.01520 0.01370
-0.02659 0.00291 0.00615 -0.00615 0.01660 -0.00111 0.00111 -0.00240
-0.06354 0.00615 1.81585 -0.25851 0.10269 -0.21487 0.03464 -0.02181
0.06354 -0.00615 -0.25851 1.81585 -0.10269 0.03464 -0.21487 0.02181
-0.03461 0.01660 0.10269 -0.10269 1.78452 -0.02198 0.02198 -0.20853
0.01520 -0.00111 -0.21487 0.03464 -0.02198 0.02880 -0.00579 0.00379
-0.01520 0.00111 0.03464 -0.21487 0.02198 -0.00579 0.02880 -0.00379
0.01370 -0.00240 -0.02181 0.02181 -0.20853 0.00379 -0.00379 0.02813
Atom # 2
1.57692 -0.02659 0.06354 -0.06354 0.03461 -0.01520 0.01520 -0.01370
-0.02659 0.00291 -0.00615 0.00615 -0.01660 0.00111 -0.00111 0.00240
0.06354 -0.00615 1.81585 -0.25851 0.10269 -0.21487 0.03464 -0.02181
-0.06354 0.00615 -0.25851 1.81585 -0.10269 0.03464 -0.21487 0.02181
0.03461 -0.01660 0.10269 -0.10269 1.78452 -0.02198 0.02198 -0.20853
-0.01520 0.00111 -0.21487 0.03464 -0.02198 0.02880 -0.00579 0.00379
0.01520 -0.00111 0.03464 -0.21487 0.02198 -0.00579 0.02880 -0.00379
-0.01370 0.00240 -0.02181 0.02181 -0.20853 0.00379 -0.00379 0.02813
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
1.87155919182220E-01 1.65514248515611E-01 -1.65514248515611E-01
3.02630408081778E+00 2.89245575148439E+00 2.29054424851561E+00
Reduced coordinates (xred)
-1.80547867241192E-02 -1.38792762732976E-02 4.99888497215360E-02
2.08054786724119E-01 2.33879276273298E-01 3.50011150278464E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.79254E-02 3.07748E-02 (free atoms)
3.79254152946160E-02 2.64850803638201E-02 -2.64850803638201E-02
-3.79254152946160E-02 -2.64850803638201E-02 2.64850803638201E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
4.41384890428024E-18 -5.92952559463153E-02 -3.33839598997674E-01
-4.41384890428024E-18 5.92952559463153E-02 3.33839598997674E-01
Total energy (etotal) [Ha]= -8.02696805438435E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.66382E-02
Relative =-2.07494E-03
--- Iteration: ( 4/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.0270544993983 -8.027E+00 1.741E-01 5.796E-03
ETOT 2 -8.0350223018872 -7.968E-03 4.868E-03 8.008E-04
ETOT 3 -8.0350084055884 1.390E-05 1.037E-03 6.456E-05
ETOT 4 -8.0350077033136 7.023E-07 8.428E-05 4.020E-06
ETOT 5 -8.0350077640020 -6.069E-08 1.220E-04 1.764E-07
ETOT 6 -8.0350077631355 8.664E-10 1.006E-05 1.150E-08
ETOT 7 -8.0350077634216 -2.861E-10 1.032E-05 2.751E-10
ETOT 8 -8.0350077634306 -8.972E-12 2.654E-06 1.550E-11
ETOT 9 -8.0350077634307 -1.563E-13 2.872E-06 3.559E-13
At SCF step 9, etot is converged :
for the second time, diff in etot= 1.563E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.36375881E-04 sigma(3 2)= 2.20750799E-04
sigma(2 2)= 1.34947117E-04 sigma(3 1)= -6.43226466E-06
sigma(3 3)= 1.34947117E-04 sigma(2 1)= 6.43226466E-06
--- !ResultsGS
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1830000, 5.1830000, ]
- [ 5.1830000, 0.0000000, 5.1830000, ]
- [ 5.1830000, 5.1830000, 0.0000000, ]
lattice_lengths: [ 7.32987, 7.32987, 7.32987, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7846693E+02
convergence: {deltae: -1.563E-13, res2: 3.559E-13, residm: 2.872E-06, diffor: null, }
etotal : -8.03500776E+00
entropy : 0.00000000E+00
fermie : 2.16046207E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.36375881E-04, 6.43226466E-06, -6.43226466E-06, ]
- [ 6.43226466E-06, 1.34947117E-04, 2.20750799E-04, ]
- [ -6.43226466E-06, 2.20750799E-04, 1.34947117E-04, ]
pressure_GPa: -3.9843E+00
xred :
- [ -3.0283E-02, -1.5697E-02, 7.6264E-02, Si]
- [ 2.2028E-01, 2.3570E-01, 3.2374E-01, Si]
cartesian_forces: # hartree/bohr
- [ 1.15274222E-03, -1.46930787E-03, 1.46930787E-03, ]
- [ -1.15274222E-03, 1.46930787E-03, -1.46930787E-03, ]
force_length_stats: {min: 2.37624617E-03, max: 2.37624617E-03, mean: 2.37624617E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.81165 1.31499146
2 1.81165 1.31868443
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.119473991770655
Compensation charge over fft grid = -0.119473824608912
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.44034 1.01333 0.00000 -0.00000 -0.00007 0.00001 -0.00001 -0.00017
1.01333 2.31751 0.00001 -0.00001 -0.00019 0.00002 -0.00002 -0.00046
0.00000 0.00001 0.13719 0.00003 -0.00000 0.29364 0.00006 -0.00000
-0.00000 -0.00001 0.00003 0.13719 0.00000 0.00006 0.29364 0.00000
-0.00007 -0.00019 -0.00000 0.00000 0.13719 -0.00000 0.00000 0.29364
0.00001 0.00002 0.29364 0.00006 -0.00000 0.62586 0.00013 -0.00000
-0.00001 -0.00002 0.00006 0.29364 0.00000 0.00013 0.62586 0.00000
-0.00017 -0.00046 -0.00000 0.00000 0.29364 -0.00000 0.00000 0.62587
Atom # 2
0.44034 1.01333 -0.00000 0.00000 0.00007 -0.00001 0.00001 0.00017
1.01333 2.31751 -0.00001 0.00001 0.00019 -0.00002 0.00002 0.00046
-0.00000 -0.00001 0.13719 0.00003 -0.00000 0.29364 0.00006 -0.00000
0.00000 0.00001 0.00003 0.13719 0.00000 0.00006 0.29364 0.00000
0.00007 0.00019 -0.00000 0.00000 0.13719 -0.00000 0.00000 0.29364
-0.00001 -0.00002 0.29364 0.00006 -0.00000 0.62586 0.00013 -0.00000
0.00001 0.00002 0.00006 0.29364 0.00000 0.00013 0.62586 0.00000
0.00017 0.00046 -0.00000 0.00000 0.29364 -0.00000 0.00000 0.62587
Augmentation waves occupancies Rhoij:
Atom # 1
1.56918 -0.02300 0.00301 -0.00301 0.04946 -0.00072 0.00072 -0.00700
-0.02300 0.00266 -0.00019 0.00019 0.00859 0.00004 -0.00004 -0.00092
0.00301 -0.00019 1.78845 -0.09274 -0.00690 -0.20979 -0.00184 0.00148
-0.00301 0.00019 -0.09274 1.78845 0.00690 -0.00184 -0.20979 -0.00148
0.04946 0.00859 -0.00690 0.00690 1.78595 0.00150 -0.00150 -0.20992
-0.00072 0.00004 -0.20979 -0.00184 0.00150 0.02801 0.00068 -0.00025
0.00072 -0.00004 -0.00184 -0.20979 -0.00150 0.00068 0.02801 0.00025
-0.00700 -0.00092 0.00148 -0.00148 -0.20992 -0.00025 0.00025 0.02806
Atom # 2
1.56918 -0.02300 -0.00301 0.00301 -0.04946 0.00072 -0.00072 0.00700
-0.02300 0.00266 0.00019 -0.00019 -0.00859 -0.00004 0.00004 0.00092
-0.00301 0.00019 1.78845 -0.09274 -0.00690 -0.20979 -0.00184 0.00148
0.00301 -0.00019 -0.09274 1.78845 0.00690 -0.00184 -0.20979 -0.00148
-0.04946 -0.00859 -0.00690 0.00690 1.78595 0.00150 -0.00150 -0.20992
0.00072 -0.00004 -0.20979 -0.00184 0.00150 0.02801 0.00068 -0.00025
-0.00072 0.00004 -0.00184 -0.20979 -0.00150 0.00068 0.02801 0.00025
0.00700 0.00092 0.00148 -0.00148 -0.20992 -0.00025 0.00025 0.02806
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
3.13916336998012E-01 2.38316696643360E-01 -2.38316696643360E-01
2.89954366300199E+00 2.81965330335664E+00 2.36334669664336E+00
Reduced coordinates (xred)
-3.02832661584037E-02 -1.56971885287197E-02 7.62637208455270E-02
2.20283266158404E-01 2.35697188528720E-01 3.23736279154473E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.46931E-03 1.37193E-03 (free atoms)
1.15274221745260E-03 -1.46930787250706E-03 1.46930787250706E-03
-1.15274221745260E-03 1.46930787250706E-03 -1.46930787250706E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.31945077955681E-19 -1.35900856162609E-02 1.64075979014728E-03
1.31945077955681E-19 1.35900856162609E-02 -1.64075979014728E-03
Total energy (etotal) [Ha]= -8.03500776343074E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.03971E-03
Relative =-1.00109E-03
--- Iteration: ( 5/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 5, icycle: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.0304372464268 -8.030E+00 1.091E-01 4.951E-04
ETOT 2 -8.0350194112237 -4.582E-03 2.260E-02 3.408E-04
ETOT 3 -8.0350184509702 9.603E-07 3.762E-04 1.390E-04
ETOT 4 -8.0350171920243 1.259E-06 7.180E-06 5.002E-07
ETOT 5 -8.0350172055631 -1.354E-08 4.972E-08 1.201E-07
ETOT 6 -8.0350172050000 5.631E-10 7.628E-09 7.451E-09
ETOT 7 -8.0350172049108 8.926E-11 1.882E-09 5.170E-10
ETOT 8 -8.0350172049213 -1.053E-11 1.595E-09 1.219E-11
At SCF step 8, etot is converged :
for the second time, diff in etot= 1.053E-11 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.36383675E-04 sigma(3 2)= 2.20234039E-04
sigma(2 2)= 1.34942071E-04 sigma(3 1)= -4.17596348E-06
sigma(3 3)= 1.34942071E-04 sigma(2 1)= 4.17596348E-06
--- !ResultsGS
iteration_state: {dtset: 1, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1830000, 5.1830000, ]
- [ 5.1830000, 0.0000000, 5.1830000, ]
- [ 5.1830000, 5.1830000, 0.0000000, ]
lattice_lengths: [ 7.32987, 7.32987, 7.32987, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7846693E+02
convergence: {deltae: -1.053E-11, res2: 1.219E-11, residm: 1.595E-09, diffor: null, }
etotal : -8.03501720E+00
entropy : 0.00000000E+00
fermie : 2.15941601E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.36383675E-04, 4.17596348E-06, -4.17596348E-06, ]
- [ 4.17596348E-06, 1.34942071E-04, 2.20234039E-04, ]
- [ -4.17596348E-06, 2.20234039E-04, 1.34942071E-04, ]
pressure_GPa: -3.9843E+00
xred :
- [ -3.0326E-02, -1.5311E-02, 7.5964E-02, Si]
- [ 2.2033E-01, 2.3531E-01, 3.2404E-01, Si]
cartesian_forces: # hartree/bohr
- [ 1.02537395E-03, -9.53394213E-04, 9.53394213E-04, ]
- [ -1.02537395E-03, 9.53394213E-04, -9.53394213E-04, ]
force_length_stats: {min: 1.69390460E-03, max: 1.69390460E-03, mean: 1.69390460E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.81165 1.31699068
2 1.81165 1.31684586
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.119475666506533
Compensation charge over fft grid = -0.119476022591037
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.44034 1.01333 0.00000 -0.00000 -0.00007 0.00001 -0.00001 -0.00017
1.01333 2.31751 0.00001 -0.00001 -0.00019 0.00001 -0.00001 -0.00045
0.00000 0.00001 0.13719 0.00003 -0.00000 0.29364 0.00006 -0.00000
-0.00000 -0.00001 0.00003 0.13719 0.00000 0.00006 0.29364 0.00000
-0.00007 -0.00019 -0.00000 0.00000 0.13719 -0.00000 0.00000 0.29364
0.00001 0.00001 0.29364 0.00006 -0.00000 0.62586 0.00013 -0.00000
-0.00001 -0.00001 0.00006 0.29364 0.00000 0.00013 0.62586 0.00000
-0.00017 -0.00045 -0.00000 0.00000 0.29364 -0.00000 0.00000 0.62587
Atom # 2
0.44034 1.01333 -0.00000 0.00000 0.00007 -0.00001 0.00001 0.00017
1.01333 2.31751 -0.00001 0.00001 0.00019 -0.00001 0.00001 0.00045
-0.00000 -0.00001 0.13719 0.00003 -0.00000 0.29364 0.00006 -0.00000
0.00000 0.00001 0.00003 0.13719 0.00000 0.00006 0.29364 0.00000
0.00007 0.00019 -0.00000 0.00000 0.13719 -0.00000 0.00000 0.29364
-0.00001 -0.00001 0.29364 0.00006 -0.00000 0.62586 0.00013 -0.00000
0.00001 0.00001 0.00006 0.29364 0.00000 0.00013 0.62586 0.00000
0.00017 0.00045 -0.00000 0.00000 0.29364 -0.00000 0.00000 0.62587
Augmentation waves occupancies Rhoij:
Atom # 1
1.56920 -0.02300 0.00195 -0.00195 0.04975 -0.00047 0.00047 -0.00707
-0.02300 0.00266 -0.00012 0.00012 0.00856 0.00003 -0.00003 -0.00092
0.00195 -0.00012 1.78842 -0.09215 -0.00448 -0.20978 -0.00197 0.00096
-0.00195 0.00012 -0.09215 1.78842 0.00448 -0.00197 -0.20978 -0.00096
0.04975 0.00856 -0.00448 0.00448 1.78592 0.00097 -0.00097 -0.20992
-0.00047 0.00003 -0.20978 -0.00197 0.00097 0.02801 0.00070 -0.00016
0.00047 -0.00003 -0.00197 -0.20978 -0.00097 0.00070 0.02801 0.00016
-0.00707 -0.00092 0.00096 -0.00096 -0.20992 -0.00016 0.00016 0.02806
Atom # 2
1.56920 -0.02300 -0.00195 0.00195 -0.04975 0.00047 -0.00047 0.00707
-0.02300 0.00266 0.00012 -0.00012 -0.00856 -0.00003 0.00003 0.00092
-0.00195 0.00012 1.78842 -0.09215 -0.00448 -0.20978 -0.00197 0.00096
0.00195 -0.00012 -0.09215 1.78842 0.00448 -0.00197 -0.20978 -0.00096
-0.04975 -0.00856 -0.00448 0.00448 1.78592 0.00097 -0.00097 -0.20992
0.00047 -0.00003 -0.20978 -0.00197 0.00097 0.02801 0.00070 -0.00016
-0.00047 0.00003 -0.00197 -0.20978 -0.00097 0.00070 0.02801 0.00016
0.00707 0.00092 0.00096 -0.00096 -0.20992 -0.00016 0.00016 0.02806
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
3.14363558662114E-01 2.36537191773402E-01 -2.36537191773401E-01
2.89909644133789E+00 2.82143280822660E+00 2.36156719177340E+00
Reduced coordinates (xred)
-3.03264092863316E-02 -1.53107104847279E-02 7.59635290573911E-02
2.20326409286332E-01 2.35310710484728E-01 3.24036470942609E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.02537E-03 9.77976E-04 (free atoms)
1.02537395049773E-03 -9.53394213096753E-04 9.53394213096753E-04
-1.02537395049773E-03 9.53394213096753E-04 -9.53394213096753E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.84375023450546E-19 -1.02559553919102E-02 -3.73070978949285E-04
-1.84375023450546E-19 1.02559553919102E-02 3.73070978949285E-04
Total energy (etotal) [Ha]= -8.03501720492129E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-9.44149E-06
Relative =-1.17504E-06
--- Iteration: ( 6/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 6, icycle: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.0349741294728 -8.035E+00 1.862E-04 9.333E-07
ETOT 2 -8.0349746104582 -4.810E-07 1.110E-05 1.493E-07
ETOT 3 -8.0349746098350 6.232E-10 2.468E-06 1.230E-09
ETOT 4 -8.0349746098325 2.510E-12 2.948E-06 6.968E-11
ETOT 5 -8.0349746098318 7.052E-13 6.710E-07 2.492E-12
At SCF step 5, etot is converged :
for the second time, diff in etot= 7.052E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.35471938E-04 sigma(3 2)= 2.15376999E-04
sigma(2 2)= 1.34385440E-04 sigma(3 1)= 1.19915337E-05
sigma(3 3)= 1.34385440E-04 sigma(2 1)= -1.19915337E-05
--- !ResultsGS
iteration_state: {dtset: 1, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1830000, 5.1830000, ]
- [ 5.1830000, 0.0000000, 5.1830000, ]
- [ 5.1830000, 5.1830000, 0.0000000, ]
lattice_lengths: [ 7.32987, 7.32987, 7.32987, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7846693E+02
convergence: {deltae: 7.052E-13, res2: 2.492E-12, residm: 6.710E-07, diffor: null, }
etotal : -8.03497461E+00
entropy : 0.00000000E+00
fermie : 2.16494044E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.35471938E-04, -1.19915337E-05, 1.19915337E-05, ]
- [ -1.19915337E-05, 1.34385440E-04, 2.15376999E-04, ]
- [ 1.19915337E-05, 2.15376999E-04, 1.34385440E-04, ]
pressure_GPa: -3.9644E+00
xred :
- [ -3.0803E-02, -1.2342E-02, 7.3948E-02, Si]
- [ 2.2080E-01, 2.3234E-01, 3.2605E-01, Si]
cartesian_forces: # hartree/bohr
- [ -1.96108300E-04, 2.74262838E-03, -2.74262838E-03, ]
- [ 1.96108300E-04, -2.74262838E-03, 2.74262838E-03, ]
force_length_stats: {min: 3.88361678E-03, max: 3.88361678E-03, mean: 3.88361678E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.81165 1.30916105
2 1.81165 1.31725915
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.119500921546542
Compensation charge over fft grid = -0.119501055288659
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.44034 1.01333 -0.00001 0.00001 -0.00007 -0.00001 0.00001 -0.00017
1.01333 2.31751 -0.00002 0.00002 -0.00018 -0.00003 0.00003 -0.00044
-0.00001 -0.00002 0.13719 0.00003 0.00000 0.29364 0.00006 0.00000
0.00001 0.00002 0.00003 0.13719 -0.00000 0.00006 0.29364 -0.00000
-0.00007 -0.00018 0.00000 -0.00000 0.13719 0.00000 -0.00000 0.29364
-0.00001 -0.00003 0.29364 0.00006 0.00000 0.62587 0.00013 0.00000
0.00001 0.00003 0.00006 0.29364 -0.00000 0.00013 0.62587 -0.00000
-0.00017 -0.00044 0.00000 -0.00000 0.29364 0.00000 -0.00000 0.62587
Atom # 2
0.44034 1.01333 0.00001 -0.00001 0.00007 0.00001 -0.00001 0.00017
1.01333 2.31751 0.00002 -0.00002 0.00018 0.00003 -0.00003 0.00044
0.00001 0.00002 0.13719 0.00003 0.00000 0.29364 0.00006 0.00000
-0.00001 -0.00002 0.00003 0.13719 -0.00000 0.00006 0.29364 -0.00000
0.00007 0.00018 0.00000 -0.00000 0.13719 0.00000 -0.00000 0.29364
0.00001 0.00003 0.29364 0.00006 0.00000 0.62587 0.00013 0.00000
-0.00001 -0.00003 0.00006 0.29364 -0.00000 0.00013 0.62587 -0.00000
0.00017 0.00044 0.00000 -0.00000 0.29364 0.00000 -0.00000 0.62587
Augmentation waves occupancies Rhoij:
Atom # 1
1.56957 -0.02300 -0.00557 0.00557 0.05237 0.00133 -0.00133 -0.00773
-0.02300 0.00266 0.00034 -0.00034 0.00835 -0.00008 0.00008 -0.00088
-0.00557 0.00034 1.78827 -0.08601 0.01301 -0.20979 -0.00332 -0.00279
0.00557 -0.00034 -0.08601 1.78827 -0.01301 -0.00332 -0.20979 0.00279
0.05237 0.00835 0.01301 -0.01301 1.78619 -0.00284 0.00284 -0.21002
0.00133 -0.00008 -0.20979 -0.00332 -0.00284 0.02803 0.00094 0.00047
-0.00133 0.00008 -0.00332 -0.20979 0.00284 0.00094 0.02803 -0.00047
-0.00773 -0.00088 -0.00279 0.00279 -0.21002 0.00047 -0.00047 0.02808
Atom # 2
1.56957 -0.02300 0.00557 -0.00557 -0.05237 -0.00133 0.00133 0.00773
-0.02300 0.00266 -0.00034 0.00034 -0.00835 0.00008 -0.00008 0.00088
0.00557 -0.00034 1.78827 -0.08601 0.01301 -0.20979 -0.00332 -0.00279
-0.00557 0.00034 -0.08601 1.78827 -0.01301 -0.00332 -0.20979 0.00279
-0.05237 -0.00835 0.01301 -0.01301 1.78619 -0.00284 0.00284 -0.21002
-0.00133 0.00008 -0.20979 -0.00332 -0.00284 0.02803 0.00094 0.00047
0.00133 -0.00008 -0.00332 -0.20979 0.00284 0.00094 0.02803 -0.00047
0.00773 0.00088 -0.00279 0.00279 -0.21002 0.00047 -0.00047 0.02808
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
3.19305138057675E-01 2.23619756814616E-01 -2.23619756814616E-01
2.89415486194232E+00 2.83435024318538E+00 2.34864975681462E+00
Reduced coordinates (xred)
-3.08031196274045E-02 -1.23417302307116E-02 7.39479694855207E-02
2.20803119627405E-01 2.32341730230712E-01 3.26052030514479E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.74263E-03 2.24221E-03 (free atoms)
-1.96108299942328E-04 2.74262837867911E-03 -2.74262837867911E-03
1.96108299942328E-04 -2.74262837867911E-03 2.74262837867911E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-5.05431356728882E-19 1.52314722052949E-02 -1.31986135680927E-02
5.05431356728882E-19 -1.52314722052949E-02 1.31986135680927E-02
Total energy (etotal) [Ha]= -8.03497460983177E+00
Difference of energy with previous step (new-old):
Absolute (Ha)= 4.25951E-05
Relative = 5.30120E-06
--- Iteration: ( 7/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 7, icycle: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.0350265040040 -8.035E+00 1.413E-04 9.322E-06
ETOT 2 -8.0350270573215 -5.533E-07 2.521E-09 1.282E-06
ETOT 3 -8.0350270473114 1.001E-08 2.136E-09 1.780E-09
ETOT 4 -8.0350270473811 -6.969E-11 6.650E-10 5.549E-10
ETOT 5 -8.0350270473830 -1.908E-12 6.261E-10 1.827E-11
At SCF step 5, etot is converged :
for the second time, diff in etot= 1.908E-12 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.36041043E-04 sigma(3 2)= 2.16806033E-04
sigma(2 2)= 1.34698875E-04 sigma(3 1)= 1.70627341E-07
sigma(3 3)= 1.34698875E-04 sigma(2 1)= -1.70627341E-07
--- !ResultsGS
iteration_state: {dtset: 1, itime: 7, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1830000, 5.1830000, ]
- [ 5.1830000, 0.0000000, 5.1830000, ]
- [ 5.1830000, 5.1830000, 0.0000000, ]
lattice_lengths: [ 7.32987, 7.32987, 7.32987, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7846693E+02
convergence: {deltae: -1.908E-12, res2: 1.827E-11, residm: 6.261E-10, diffor: null, }
etotal : -8.03502705E+00
entropy : 0.00000000E+00
fermie : 2.15837145E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.36041043E-04, -1.70627341E-07, 1.70627341E-07, ]
- [ -1.70627341E-07, 1.34698875E-04, 2.16806033E-04, ]
- [ 1.70627341E-07, 2.16806033E-04, 1.34698875E-04, ]
pressure_GPa: -3.9761E+00
xred :
- [ -3.0640E-02, -1.4333E-02, 7.5614E-02, Si]
- [ 2.2064E-01, 2.3433E-01, 3.2439E-01, Si]
cartesian_forces: # hartree/bohr
- [ 1.72129884E-04, 4.03307100E-05, -4.03307100E-05, ]
- [ -1.72129884E-04, -4.03307100E-05, 4.03307100E-05, ]
force_length_stats: {min: 1.81333475E-04, max: 1.81333475E-04, mean: 1.81333475E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.81165 1.31414644
2 1.81165 1.31759636
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.119492666092128
Compensation charge over fft grid = -0.119492535174227
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.44034 1.01333 -0.00000 0.00000 -0.00007 -0.00000 0.00000 -0.00017
1.01333 2.31751 -0.00000 0.00000 -0.00019 -0.00000 0.00000 -0.00044
-0.00000 -0.00000 0.13719 0.00003 0.00000 0.29364 0.00006 0.00000
0.00000 0.00000 0.00003 0.13719 -0.00000 0.00006 0.29364 -0.00000
-0.00007 -0.00019 0.00000 -0.00000 0.13719 0.00000 -0.00000 0.29364
-0.00000 -0.00000 0.29364 0.00006 0.00000 0.62586 0.00013 0.00000
0.00000 0.00000 0.00006 0.29364 -0.00000 0.00013 0.62586 -0.00000
-0.00017 -0.00044 0.00000 -0.00000 0.29364 0.00000 -0.00000 0.62587
Atom # 2
0.44034 1.01333 0.00000 -0.00000 0.00007 0.00000 -0.00000 0.00017
1.01333 2.31751 0.00000 -0.00000 0.00019 0.00000 -0.00000 0.00044
0.00000 0.00000 0.13719 0.00003 0.00000 0.29364 0.00006 0.00000
-0.00000 -0.00000 0.00003 0.13719 -0.00000 0.00006 0.29364 -0.00000
0.00007 0.00019 0.00000 -0.00000 0.13719 0.00000 -0.00000 0.29364
0.00000 0.00000 0.29364 0.00006 0.00000 0.62586 0.00013 0.00000
-0.00000 -0.00000 0.00006 0.29364 -0.00000 0.00013 0.62586 -0.00000
0.00017 0.00044 0.00000 -0.00000 0.29364 0.00000 -0.00000 0.62587
Augmentation waves occupancies Rhoij:
Atom # 1
1.56938 -0.02298 -0.00008 0.00008 0.05164 0.00002 -0.00002 -0.00754
-0.02298 0.00266 0.00001 -0.00001 0.00839 -0.00000 0.00000 -0.00089
-0.00008 0.00001 1.78827 -0.08800 0.00020 -0.20977 -0.00288 -0.00004
0.00008 -0.00001 -0.08800 1.78827 -0.00020 -0.00288 -0.20977 0.00004
0.05164 0.00839 0.00020 -0.00020 1.78596 -0.00005 0.00005 -0.20995
0.00002 -0.00000 -0.20977 -0.00288 -0.00005 0.02802 0.00086 0.00001
-0.00002 0.00000 -0.00288 -0.20977 0.00005 0.00086 0.02802 -0.00001
-0.00754 -0.00089 -0.00004 0.00004 -0.20995 0.00001 -0.00001 0.02807
Atom # 2
1.56938 -0.02298 0.00008 -0.00008 -0.05164 -0.00002 0.00002 0.00754
-0.02298 0.00266 -0.00001 0.00001 -0.00839 0.00000 -0.00000 0.00089
0.00008 -0.00001 1.78827 -0.08800 0.00020 -0.20977 -0.00288 -0.00004
-0.00008 0.00001 -0.08800 1.78827 -0.00020 -0.00288 -0.20977 0.00004
-0.05164 -0.00839 0.00020 -0.00020 1.78596 -0.00005 0.00005 -0.20995
-0.00002 0.00000 -0.20977 -0.00288 -0.00005 0.02802 0.00086 0.00001
0.00002 -0.00000 -0.00288 -0.20977 0.00005 0.00086 0.02802 -0.00001
0.00754 0.00089 -0.00004 0.00004 -0.20995 0.00001 -0.00001 0.02807
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
3.17618324129058E-01 2.33096633465090E-01 -2.33096633465090E-01
2.89584167587094E+00 2.82487336653491E+00 2.35812663346509E+00
Reduced coordinates (xred)
-3.06403939927704E-02 -1.43329097820878E-02 7.56136977676286E-02
2.20640393992770E-01 2.34332909782088E-01 3.24386302232371E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.72130E-04 1.04693E-04 (free atoms)
1.72129883804228E-04 4.03307099992595E-05 -4.03307099992595E-05
-1.72129883804228E-04 -4.03307099992595E-05 4.03307099992595E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.83205724434805E-21 -6.83115117831151E-04 -1.10118325768347E-03
9.83205724434805E-21 6.83115117831151E-04 1.10118325768347E-03
Total energy (etotal) [Ha]= -8.03502704738296E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.24376E-05
Relative =-6.52614E-06
--- Iteration: ( 8/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 8, icycle: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.0350271677300 -8.035E+00 6.752E-09 6.383E-07
ETOT 2 -8.0350271634715 4.258E-09 8.844E-10 7.863E-08
ETOT 3 -8.0350271628670 6.045E-10 2.679E-10 1.120E-10
ETOT 4 -8.0350271628701 -3.139E-12 2.479E-10 1.292E-11
ETOT 5 -8.0350271628702 -1.208E-13 7.236E-11 1.456E-12
At SCF step 5, etot is converged :
for the second time, diff in etot= 1.208E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.35986032E-04 sigma(3 2)= 2.16319948E-04
sigma(2 2)= 1.34658076E-04 sigma(3 1)= 1.84410616E-08
sigma(3 3)= 1.34658076E-04 sigma(2 1)= -1.84410616E-08
--- !ResultsGS
iteration_state: {dtset: 1, itime: 8, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1830000, 5.1830000, ]
- [ 5.1830000, 0.0000000, 5.1830000, ]
- [ 5.1830000, 5.1830000, 0.0000000, ]
lattice_lengths: [ 7.32987, 7.32987, 7.32987, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7846693E+02
convergence: {deltae: -1.208E-13, res2: 1.456E-12, residm: 7.236E-11, diffor: null, }
etotal : -8.03502716E+00
entropy : 0.00000000E+00
fermie : 2.15844564E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.35986032E-04, -1.84410616E-08, 1.84410616E-08, ]
- [ -1.84410616E-08, 1.34658076E-04, 2.16319948E-04, ]
- [ 1.84410616E-08, 2.16319948E-04, 1.34658076E-04, ]
pressure_GPa: -3.9748E+00
xred :
- [ -3.0685E-02, -1.4311E-02, 7.5682E-02, Si]
- [ 2.2069E-01, 2.3431E-01, 3.2432E-01, Si]
cartesian_forces: # hartree/bohr
- [ 5.10469086E-05, 5.57889838E-06, -5.57889838E-06, ]
- [ -5.10469086E-05, -5.57889838E-06, 5.57889838E-06, ]
force_length_stats: {min: 5.16530260E-05, max: 5.16530260E-05, mean: 5.16530260E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.81165 1.31522942
2 1.81165 1.31759604
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.119495038834663
Compensation charge over fft grid = -0.119494889577504
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.44034 1.01333 -0.00000 0.00000 -0.00007 -0.00000 0.00000 -0.00017
1.01333 2.31751 -0.00000 0.00000 -0.00019 -0.00000 0.00000 -0.00044
-0.00000 -0.00000 0.13719 0.00003 0.00000 0.29364 0.00006 0.00000
0.00000 0.00000 0.00003 0.13719 -0.00000 0.00006 0.29364 -0.00000
-0.00007 -0.00019 0.00000 -0.00000 0.13719 0.00000 -0.00000 0.29364
-0.00000 -0.00000 0.29364 0.00006 0.00000 0.62586 0.00013 0.00000
0.00000 0.00000 0.00006 0.29364 -0.00000 0.00013 0.62586 -0.00000
-0.00017 -0.00044 0.00000 -0.00000 0.29364 0.00000 -0.00000 0.62587
Atom # 2
0.44034 1.01333 0.00000 -0.00000 0.00007 0.00000 -0.00000 0.00017
1.01333 2.31751 0.00000 -0.00000 0.00019 0.00000 -0.00000 0.00044
0.00000 0.00000 0.13719 0.00003 0.00000 0.29364 0.00006 0.00000
-0.00000 -0.00000 0.00003 0.13719 -0.00000 0.00006 0.29364 -0.00000
0.00007 0.00019 0.00000 -0.00000 0.13719 0.00000 -0.00000 0.29364
0.00000 0.00000 0.29364 0.00006 0.00000 0.62586 0.00013 0.00000
-0.00000 -0.00000 0.00006 0.29364 -0.00000 0.00013 0.62586 -0.00000
0.00017 0.00044 0.00000 -0.00000 0.29364 0.00000 -0.00000 0.62587
Augmentation waves occupancies Rhoij:
Atom # 1
1.56941 -0.02298 -0.00001 0.00001 0.05191 0.00000 -0.00000 -0.00761
-0.02298 0.00266 0.00000 -0.00000 0.00837 -0.00000 0.00000 -0.00088
-0.00001 0.00000 1.78826 -0.08741 0.00004 -0.20977 -0.00301 -0.00001
0.00001 -0.00000 -0.08741 1.78826 -0.00004 -0.00301 -0.20977 0.00001
0.05191 0.00837 0.00004 -0.00004 1.78597 -0.00001 0.00001 -0.20996
0.00000 -0.00000 -0.20977 -0.00301 -0.00001 0.02802 0.00089 0.00000
-0.00000 0.00000 -0.00301 -0.20977 0.00001 0.00089 0.02802 -0.00000
-0.00761 -0.00088 -0.00001 0.00001 -0.20996 0.00000 -0.00000 0.02807
Atom # 2
1.56941 -0.02298 0.00001 -0.00001 -0.05191 -0.00000 0.00000 0.00761
-0.02298 0.00266 -0.00000 0.00000 -0.00837 0.00000 -0.00000 0.00088
0.00001 -0.00000 1.78826 -0.08741 0.00004 -0.20977 -0.00301 -0.00001
-0.00001 0.00000 -0.08741 1.78826 -0.00004 -0.00301 -0.20977 0.00001
-0.05191 -0.00837 0.00004 -0.00004 1.78597 -0.00001 0.00001 -0.20996
-0.00000 0.00000 -0.20977 -0.00301 -0.00001 0.02802 0.00089 0.00000
0.00000 -0.00000 -0.00301 -0.20977 0.00001 0.00089 0.02802 -0.00000
0.00761 0.00088 -0.00001 0.00001 -0.20996 0.00000 -0.00000 0.02807
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
3.18085870936840E-01 2.33218031455491E-01 -2.33218031455492E-01
2.89537412906316E+00 2.82475196854451E+00 2.35824803145549E+00
Reduced coordinates (xred)
-3.06854978715841E-02 -1.43112282436950E-02 7.56822239868631E-02
2.20685497871584E-01 2.34311228243695E-01 3.24317776013137E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.10469E-05 2.98219E-05 (free atoms)
5.10469085871725E-05 5.57889838414289E-06 -5.57889838414289E-06
-5.10469085871725E-05 -5.57889838414289E-06 5.57889838414289E-06
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.41639206093777E-21 -2.35660696882303E-04 -2.93491557532328E-04
1.41639206093777E-21 2.35660696882303E-04 2.93491557532328E-04
Total energy (etotal) [Ha]= -8.03502716287023E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.15487E-07
Relative =-1.43730E-08
--- Iteration: ( 9/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 9, icycle: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.0350271731677 -8.035E+00 5.759E-09 4.864E-09
ETOT 2 -8.0350271731380 2.962E-11 1.043E-11 6.243E-10
ETOT 3 -8.0350271731334 4.682E-12 1.132E-11 1.053E-12
At SCF step 3, etot is converged :
for the second time, diff in etot= 4.682E-12 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.35962784E-04 sigma(3 2)= 2.16115142E-04
sigma(2 2)= 1.34640700E-04 sigma(3 1)= -5.99123532E-09
sigma(3 3)= 1.34640700E-04 sigma(2 1)= 5.99123532E-09
--- !ResultsGS
iteration_state: {dtset: 1, itime: 9, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1830000, 5.1830000, ]
- [ 5.1830000, 0.0000000, 5.1830000, ]
- [ 5.1830000, 5.1830000, 0.0000000, ]
lattice_lengths: [ 7.32987, 7.32987, 7.32987, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7846693E+02
convergence: {deltae: 4.682E-12, res2: 1.053E-12, residm: 1.132E-11, diffor: null, }
etotal : -8.03502717E+00
entropy : 0.00000000E+00
fermie : 2.15850243E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.35962784E-04, 5.99123532E-09, -5.99123532E-09, ]
- [ 5.99123532E-09, 1.34640700E-04, 2.16115142E-04, ]
- [ -5.99123532E-09, 2.16115142E-04, 1.34640700E-04, ]
pressure_GPa: -3.9742E+00
xred :
- [ -3.0705E-02, -1.4296E-02, 7.5705E-02, Si]
- [ 2.2070E-01, 2.3430E-01, 3.2429E-01, Si]
cartesian_forces: # hartree/bohr
- [ -5.79465688E-08, -2.10291706E-08, 2.10291706E-08, ]
- [ 5.79465688E-08, 2.10291706E-08, -2.10291706E-08, ]
force_length_stats: {min: 6.51326099E-08, max: 6.51326099E-08, mean: 6.51326099E-08, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.81165 1.31522620
2 1.81165 1.31759591
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.119496020192056
Compensation charge over fft grid = -0.119495888739128
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.44034 1.01333 0.00000 -0.00000 -0.00007 0.00000 -0.00000 -0.00017
1.01333 2.31751 0.00000 -0.00000 -0.00019 0.00000 -0.00000 -0.00044
0.00000 0.00000 0.13719 0.00003 0.00000 0.29364 0.00006 0.00000
-0.00000 -0.00000 0.00003 0.13719 -0.00000 0.00006 0.29364 -0.00000
-0.00007 -0.00019 0.00000 -0.00000 0.13719 0.00000 -0.00000 0.29364
0.00000 0.00000 0.29364 0.00006 0.00000 0.62586 0.00013 0.00000
-0.00000 -0.00000 0.00006 0.29364 -0.00000 0.00013 0.62586 -0.00000
-0.00017 -0.00044 0.00000 -0.00000 0.29364 0.00000 -0.00000 0.62587
Atom # 2
0.44034 1.01333 -0.00000 0.00000 0.00007 -0.00000 0.00000 0.00017
1.01333 2.31751 -0.00000 0.00000 0.00019 -0.00000 0.00000 0.00044
-0.00000 -0.00000 0.13719 0.00003 0.00000 0.29364 0.00006 0.00000
0.00000 0.00000 0.00003 0.13719 -0.00000 0.00006 0.29364 -0.00000
0.00007 0.00019 0.00000 -0.00000 0.13719 0.00000 -0.00000 0.29364
-0.00000 -0.00000 0.29364 0.00006 0.00000 0.62586 0.00013 0.00000
0.00000 0.00000 0.00006 0.29364 -0.00000 0.00013 0.62586 -0.00000
0.00017 0.00044 0.00000 -0.00000 0.29364 0.00000 -0.00000 0.62587
Augmentation waves occupancies Rhoij:
Atom # 1
1.56942 -0.02298 -0.00000 0.00000 0.05202 0.00000 -0.00000 -0.00764
-0.02298 0.00266 0.00000 -0.00000 0.00836 -0.00000 0.00000 -0.00088
-0.00000 0.00000 1.78825 -0.08716 0.00001 -0.20977 -0.00307 -0.00000
0.00000 -0.00000 -0.08716 1.78825 -0.00001 -0.00307 -0.20977 0.00000
0.05202 0.00836 0.00001 -0.00001 1.78597 -0.00000 0.00000 -0.20996
0.00000 -0.00000 -0.20977 -0.00307 -0.00000 0.02802 0.00089 0.00000
-0.00000 0.00000 -0.00307 -0.20977 0.00000 0.00089 0.02802 -0.00000
-0.00764 -0.00088 -0.00000 0.00000 -0.20996 0.00000 -0.00000 0.02807
Atom # 2
1.56942 -0.02298 0.00000 -0.00000 -0.05202 -0.00000 0.00000 0.00764
-0.02298 0.00266 -0.00000 0.00000 -0.00836 0.00000 -0.00000 0.00088
0.00000 -0.00000 1.78825 -0.08716 0.00001 -0.20977 -0.00307 -0.00000
-0.00000 0.00000 -0.08716 1.78825 -0.00001 -0.00307 -0.20977 0.00000
-0.05202 -0.00836 0.00001 -0.00001 1.78597 -0.00000 0.00000 -0.20996
-0.00000 0.00000 -0.20977 -0.00307 -0.00000 0.02802 0.00089 0.00000
0.00000 -0.00000 -0.00307 -0.20977 0.00000 0.00089 0.02802 -0.00000
0.00764 0.00088 -0.00000 0.00000 -0.20996 0.00000 -0.00000 0.02807
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
3.18282953034691E-01 2.33237687109398E-01 -2.33237687109398E-01
2.89517704696531E+00 2.82473231289060E+00 2.35826768710940E+00
Reduced coordinates (xred)
-3.07045102290846E-02 -1.42960082176446E-02 7.57050286758138E-02
2.20704510229085E-01 2.34296008217645E-01 3.24294971324186E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.79466E-08 3.76043E-08 (free atoms)
-5.79465687805631E-08 -2.10291706164389E-08 2.10291706164389E-08
5.79465687805631E-08 2.10291706164389E-08 -2.10291706164389E-08
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.67075140572934E-25 1.91342874684655E-07 4.09331257294661E-07
4.67075140572934E-25 -1.91342874684655E-07 -4.09331257294661E-07
Total energy (etotal) [Ha]= -8.03502717313336E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.02631E-08
Relative =-1.27730E-09
At Broyd/MD step 9, gradients are converged :
max grad (force/stress) = 5.7947E-08 < tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.238E-14; max= 11.320E-12
reduced coordinates (array xred) for 2 atoms
-0.030704510229 -0.014296008218 0.075705028676
0.220704510229 0.234296008218 0.324294971324
rms dE/dt= 2.6087E-07; max dE/dt= 4.0933E-07; dE/dt below (all hartree)
1 0.000000000000 0.000000191343 0.000000409331
2 0.000000000000 -0.000000191343 -0.000000409331
cartesian coordinates (angstrom) at end:
1 0.16842808462868 0.12342406820254 -0.12342406820254
2 1.53206170808694 1.49478396034942 1.24794151177255
cartesian forces (hartree/bohr) at end:
1 -0.00000005794657 -0.00000002102917 0.00000002102917
2 0.00000005794657 0.00000002102917 -0.00000002102917
frms,max,avg= 3.7604330E-08 5.7946569E-08 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000297973212 -0.00000108136334 0.00000108136334
2 0.00000297973212 0.00000108136334 -0.00000108136334
frms,max,avg= 1.9336922E-06 2.9797321E-06 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.366000000000 10.366000000000 10.366000000000 bohr
= 5.485450944244 5.485450944244 5.485450944244 angstroms
prteigrs : about to open file t09o_EIG
Fermi (or HOMO) energy (hartree) = 0.21585 Average Vxc (hartree)= -0.35477
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 12, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.21191 0.04870 0.16459 0.16537 0.25726 0.31760 0.31825 0.43141
0.45544 0.45545 0.50898 0.61213
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 9, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.99893443412772E+00
hartree : 5.69430806029918E-01
xc : -6.90189850065283E+00
Ewald energy : -8.31453816275544E+00
psp_core : 1.63058799214682E-01
local_psp : -2.51379042319274E+00
spherical_terms : 5.96377583357314E+00
internal : -8.03502721365555E+00
'-kT*entropy' : -7.55261880796144E-19
total_energy : -8.03502721365555E+00
total_energy_eV : -2.18644209836327E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, itime: 9, icycle: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 7.40103789039645E-02
Ewald energy : -8.31453816275544E+00
psp_core : 1.63058799214682E-01
xc_dc : -4.15735617505760E+00
spherical_terms : 4.19979798656103E+00
internal : -8.03502717313336E+00
'-kT*entropy' : -7.55261880796144E-19
total_energy_dc : -8.03502717313336E+00
total_energy_dc_eV : -2.18644208733663E+02
...
rms coord change= 4.7883E-02 atom, delta coord (reduced):
1 -0.030704510229 -0.014296008218 0.075705028676
2 0.030704510229 0.014296008218 -0.075705028676
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.35962784E-04 sigma(3 2)= 2.16115142E-04
sigma(2 2)= 1.34640700E-04 sigma(3 1)= -5.99123532E-09
sigma(3 3)= 1.34640700E-04 sigma(2 1)= 5.99123532E-09
-Cartesian components of stress tensor (GPa) [Pressure= -3.9742E+00 GPa]
- sigma(1 1)= 4.00016254E+00 sigma(3 2)= 6.35832592E+00
- sigma(2 2)= 3.96126548E+00 sigma(3 1)= -1.76268199E-04
- sigma(3 3)= 3.96126548E+00 sigma(2 1)= 1.76268199E-04
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0366000000E+01 1.0366000000E+01 1.0366000000E+01 Bohr
amu 2.80855000E+01
chksymbreak 0
chksymtnons 0
densfor_pred 6
diemac 1.20000000E+01
ecut 1.00000000E+01 Hartree
etotal -8.0350271731E+00
extrapwf 1
fcart -5.7946568781E-08 -2.1029170616E-08 2.1029170616E-08
5.7946568781E-08 2.1029170616E-08 -2.1029170616E-08
- fftalg 512
ionmov 3
ixc 2
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.46597378E+01
P mkmem 4
natom 2
nband 12
ngfft 24 24 24
ngfftdg 24 24 24
nkpt 4
nstep 20
nsym 4
ntime 10
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 7
pawecutdg 1.20000000E+01 Hartree
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 12
strten 1.3596278405E-04 1.3464069960E-04 1.3464069960E-04
2.1611514158E-04 -5.9912353185E-09 5.9912353185E-09
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
tnons 0.0000000 0.0000000 0.0000000 0.1900000 0.2200000 0.4000000
0.0000000 0.0000000 0.0000000 0.1900000 0.2200000 0.4000000
toldfe 1.00000000E-10 Hartree
tsmear 1.00000000E-03 Hartree
typat 1 1
useylm 1
wtk 0.25000 0.25000 0.25000 0.25000
xangst 1.6842808463E-01 1.2342406820E-01 -1.2342406820E-01
1.5320617081E+00 1.4947839603E+00 1.2479415118E+00
xcart 3.1828295303E-01 2.3323768711E-01 -2.3323768711E-01
2.8951770470E+00 2.8247323129E+00 2.3582676871E+00
xred -3.0704510229E-02 -1.4296008218E-02 7.5705028676E-02
2.2070451023E-01 2.3429600822E-01 3.2429497132E-01
znucl 14.00000
================================================================================
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] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [2] 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
-
- [3] 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
-
- [4] 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
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third 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/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 5.0 wall= 5.1
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 5 COMMENTs to log file.
+Overall time at end (sec) : cpu= 5.0 wall= 5.1
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