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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 19h10 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v5_t41/t41.abi
- output file -> t41.abo
- root for input files -> t41i
- root for output files -> t41o
DATASET 1 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 3 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 24 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 4 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 1
mpw = 180 nfft = 6144 nkpt = 1
================================================================================
P This job should need less than 3.102 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.016 Mbytes ; DEN or POT disk file : 0.049 Mbytes.
================================================================================
DATASET 2 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 3 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 24 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 4 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 1
mpw = 180 nfft = 6144 nkpt = 1
================================================================================
P This job should need less than 3.102 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.016 Mbytes ; DEN or POT disk file : 0.049 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 1.1000000000E+01 1.1000000000E+01 1.6000000000E+01 Bohr
amu 2.69815390E+01
diemac 1.00000000E+00
diemix 3.33333333E-01
ecut 2.50000000E+00 Hartree
- fftalg 512
ionmov 3
istwfk 2
jdtset 1 2
kptopt 0
P mkmem 1
natom 2
nband 5
ndtset 2
ngfft 16 16 24
nkpt 1
nstep 40
nsym 16
ntime 15
ntypat 1
occ 2.000000 2.000000 2.000000 0.000000 0.000000
occopt 4
optforces 1
spgroup 123
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
toldff1 5.00000000E-06
toldff2 0.00000000E+00
tolrff1 0.00000000E+00
tolrff2 2.00000000E-02
tsmear 8.00000000E-02 Hartree
typat 1 1
xangst 0.0000000000E+00 0.0000000000E+00 -1.5240303607E+00
0.0000000000E+00 0.0000000000E+00 1.5240303607E+00
xcart 0.0000000000E+00 0.0000000000E+00 -2.8800000000E+00
0.0000000000E+00 0.0000000000E+00 2.8800000000E+00
xred 0.0000000000E+00 0.0000000000E+00 -1.8000000000E-01
0.0000000000E+00 0.0000000000E+00 1.8000000000E-01
znucl 13.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 180, }
cutoff_energies: {ecut: 2.5, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 8.00000000E-02, }
meta: {optdriver: 0, ionmov: 3, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 11.0000000 0.0000000 0.0000000 G(1)= 0.0909091 0.0000000 0.0000000
R(2)= 0.0000000 11.0000000 0.0000000 G(2)= 0.0000000 0.0909091 0.0000000
R(3)= 0.0000000 0.0000000 16.0000000 G(3)= 0.0000000 0.0000000 0.0625000
Unit cell volume ucvol= 1.9360000E+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 24
ecut(hartree)= 2.500 => boxcut(ratio)= 2.04358
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
- 13.00000 3.00000 981214 znucl, zion, pspdat
6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 1.36305739
--- l ekb(1:nproj) -->
0 1.768744
1 0.900554
pspatm: atomic psp has been read and splines computed
1.63566886E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 359.000 359.000
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -3.9613615599902 -3.961E+00 4.625E-04 8.369E-01 5.067E-03 5.067E-03
ETOT 2 -3.9628100698994 -1.449E-03 7.306E-09 3.761E-01 1.123E-03 6.190E-03
ETOT 3 -3.9631868695495 -3.768E-04 5.097E-06 1.836E-02 2.904E-04 5.899E-03
ETOT 4 -3.9631911363107 -4.267E-06 5.711E-09 3.896E-03 4.922E-05 5.850E-03
ETOT 5 -3.9632002217810 -9.085E-06 1.705E-07 2.256E-04 1.373E-06 5.849E-03
ETOT 6 -3.9632007888993 -5.671E-07 8.618E-09 7.612E-06 2.336E-05 5.825E-03
ETOT 7 -3.9632007958897 -6.990E-09 3.604E-10 4.304E-06 2.140E-06 5.823E-03
ETOT 8 -3.9632008065002 -1.061E-08 2.387E-10 1.669E-07 2.675E-06 5.821E-03
At SCF step 8, forces are converged :
for the second time, max diff in force= 2.675E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.02107601E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.02107601E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.36104775E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 11.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 11.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 16.0000000, ]
lattice_lengths: [ 11.00000, 11.00000, 16.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.9360000E+03
convergence: {deltae: -1.061E-08, res2: 1.669E-07, residm: 2.387E-10, diffor: 2.675E-06, }
etotal : -3.96320081E+00
entropy : 0.00000000E+00
fermie : -8.36921773E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.02107601E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.02107601E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.36104775E-05, ]
pressure_GPa: -1.9029E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -1.8000E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 1.8000E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 5.82068432E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -5.82068432E-03, ]
force_length_stats: {min: 5.82068432E-03, max: 5.82068432E-03, mean: 5.82068432E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.74491577
2 2.00000 0.74491577
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 -2.88000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 2.88000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 -1.80000000000000E-01
0.00000000000000E+00 0.00000000000000E+00 1.80000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.82068E-03 3.36057E-03 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 5.82068432471170E-03
-0.00000000000000E+00 -0.00000000000000E+00 -5.82068432471170E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -9.31309491953871E-02
0.00000000000000E+00 0.00000000000000E+00 9.31309491953871E-02
Total energy (etotal) [Ha]= -3.96320080650019E+00
--- Iteration: ( 2/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -3.9632680232869 -3.963E+00 9.776E-13 9.056E-05 7.566E-05 5.745E-03
ETOT 2 -3.9632681584433 -1.352E-07 3.950E-15 1.522E-05 3.204E-06 5.742E-03
ETOT 3 -3.9632681712216 -1.278E-08 4.864E-11 3.314E-06 2.849E-06 5.745E-03
At SCF step 3, forces are converged :
for the second time, max diff in force= 2.849E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.00994473E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.00994473E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.31159995E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 11.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 11.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 16.0000000, ]
lattice_lengths: [ 11.00000, 11.00000, 16.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.9360000E+03
convergence: {deltae: -1.278E-08, res2: 3.314E-06, residm: 4.864E-11, diffor: 2.849E-06, }
etotal : -3.96326817E+00
entropy : 0.00000000E+00
fermie : -8.37963396E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.00994473E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.00994473E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.31159995E-05, ]
pressure_GPa: -1.8958E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -1.7964E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 1.7964E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 5.74466781E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -5.74466781E-03, ]
force_length_stats: {min: 5.74466781E-03, max: 5.74466781E-03, mean: 5.74466781E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.74504817
2 2.00000 0.74504817
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 -2.87417931567529E+00
0.00000000000000E+00 0.00000000000000E+00 2.87417931567529E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 -1.79636207229706E-01
0.00000000000000E+00 0.00000000000000E+00 1.79636207229706E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.74467E-03 3.31669E-03 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 5.74466781157869E-03
-0.00000000000000E+00 -0.00000000000000E+00 -5.74466781157869E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -9.19146849852591E-02
0.00000000000000E+00 0.00000000000000E+00 9.19146849852591E-02
Total energy (etotal) [Ha]= -3.96326817122159E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.73647E-05
Relative =-1.69974E-05
--- Iteration: ( 3/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -3.9638555298431 -3.964E+00 7.295E-11 7.708E-03 8.319E-04 4.913E-03
ETOT 2 -3.9638671307608 -1.160E-05 3.182E-13 1.322E-03 3.560E-05 4.877E-03
ETOT 3 -3.9638681805165 -1.050E-06 4.526E-09 2.958E-04 2.746E-05 4.905E-03
ETOT 4 -3.9638683293976 -1.489E-07 1.332E-09 4.193E-06 6.271E-05 4.967E-03
ETOT 5 -3.9638683403815 -1.098E-08 2.083E-11 8.482E-08 9.082E-06 4.976E-03
ETOT 6 -3.9638683404887 -1.072E-10 1.304E-11 4.215E-08 3.553E-07 4.976E-03
ETOT 7 -3.9638683405806 -9.184E-11 1.412E-12 4.347E-10 2.243E-07 4.976E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 2.243E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.92467050E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.92467050E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.84614651E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 11.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 11.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 16.0000000, ]
lattice_lengths: [ 11.00000, 11.00000, 16.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.9360000E+03
convergence: {deltae: -9.184E-11, res2: 4.347E-10, residm: 1.412E-12, diffor: 2.243E-07, }
etotal : -3.96386834E+00
entropy : 0.00000000E+00
fermie : -8.48112878E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.92467050E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.92467050E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.84614651E-05, ]
pressure_GPa: -1.8335E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -1.7615E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 1.7615E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 4.97630429E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -4.97630429E-03, ]
force_length_stats: {min: 4.97630429E-03, max: 4.97630429E-03, mean: 4.97630429E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.72161311
2 2.00000 0.72161311
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 -2.81841993599365E+00
0.00000000000000E+00 0.00000000000000E+00 2.81841993599365E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 -1.76151245999603E-01
0.00000000000000E+00 0.00000000000000E+00 1.76151245999603E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.97630E-03 2.87307E-03 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 4.97630428600765E-03
-0.00000000000000E+00 -0.00000000000000E+00 -4.97630428600765E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -7.96208685761223E-02
0.00000000000000E+00 0.00000000000000E+00 7.96208685761223E-02
Total energy (etotal) [Ha]= -3.96386834058056E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.00169E-04
Relative =-1.51421E-04
--- Iteration: ( 4/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -3.9647963273305 -3.965E+00 2.265E-08 1.006E-01 4.731E-03 2.457E-04
ETOT 2 -3.9649706315028 -1.743E-04 4.821E-12 1.511E-02 3.387E-04 9.299E-05
ETOT 3 -3.9649821707628 -1.154E-05 9.582E-08 3.657E-03 5.023E-05 4.276E-05
ETOT 4 -3.9649834964808 -1.326E-06 5.949E-09 4.373E-05 2.416E-04 1.988E-04
ETOT 5 -3.9649836131967 -1.167E-07 4.350E-11 9.488E-07 2.560E-05 2.244E-04
ETOT 6 -3.9649836145351 -1.338E-09 8.528E-11 3.296E-07 1.552E-06 2.229E-04
ETOT 7 -3.9649836149754 -4.403E-10 1.368E-12 4.282E-09 5.106E-07 2.234E-04
At SCF step 7, forces are converged :
for the second time, max diff in force= 5.106E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.59271291E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.59271291E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.72940605E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 11.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 11.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 16.0000000, ]
lattice_lengths: [ 11.00000, 11.00000, 16.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.9360000E+03
convergence: {deltae: -4.403E-10, res2: 4.282E-09, residm: 1.368E-12, diffor: 5.106E-07, }
etotal : -3.96498361E+00
entropy : 0.00000000E+00
fermie : -8.86190113E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.59271291E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.59271291E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.72940605E-05, ]
pressure_GPa: -1.5608E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -1.6424E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 1.6424E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 2.23382478E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -2.23382478E-04, ]
force_length_stats: {min: 2.23382478E-04, max: 2.23382478E-04, mean: 2.23382478E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.67624057
2 2.00000 0.67624057
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 -2.62781178066581E+00
0.00000000000000E+00 0.00000000000000E+00 2.62781178066581E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 -1.64238236291613E-01
0.00000000000000E+00 0.00000000000000E+00 1.64238236291613E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.23382E-04 1.28970E-04 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 2.23382478253382E-04
-0.00000000000000E+00 -0.00000000000000E+00 -2.23382478253382E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -3.57411965205410E-03
0.00000000000000E+00 0.00000000000000E+00 3.57411965205410E-03
Total energy (etotal) [Ha]= -3.96498361497539E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.11527E-03
Relative =-2.81321E-04
--- Iteration: ( 5/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -3.9649845730201 -3.965E+00 2.867E-12 1.840E-04 2.185E-04 4.924E-06
ETOT 2 -3.9649849465050 -3.735E-07 1.103E-14 1.762E-05 1.899E-05 1.407E-05
ETOT 3 -3.9649849651298 -1.862E-08 2.513E-10 3.793E-06 1.494E-07 1.422E-05
ETOT 4 -3.9649849666286 -1.499E-09 6.384E-13 4.453E-08 8.368E-06 5.848E-06
ETOT 5 -3.9649849667544 -1.257E-10 5.234E-14 8.046E-10 9.670E-07 4.881E-06
ETOT 6 -3.9649849667553 -9.113E-13 4.971E-14 2.577E-10 8.984E-09 4.890E-06
At SCF step 6, forces are converged :
for the second time, max diff in force= 8.984E-09 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.58128840E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.58128840E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.64389672E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 11.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 11.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 16.0000000, ]
lattice_lengths: [ 11.00000, 11.00000, 16.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.9360000E+03
convergence: {deltae: -9.113E-13, res2: 2.577E-10, residm: 4.971E-14, diffor: 8.984E-09, }
etotal : -3.96498497E+00
entropy : 0.00000000E+00
fermie : -8.87498378E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.58128840E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.58128840E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.64389672E-05, ]
pressure_GPa: -1.5501E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -1.6385E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 1.6385E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -4.88980889E-06, ]
- [ -0.00000000E+00, -0.00000000E+00, 4.88980889E-06, ]
force_length_stats: {min: 4.88980889E-06, max: 4.88980889E-06, mean: 4.88980889E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.67641365
2 2.00000 0.67641365
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 -2.62165853220130E+00
0.00000000000000E+00 0.00000000000000E+00 2.62165853220130E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 -1.63853658262581E-01
0.00000000000000E+00 0.00000000000000E+00 1.63853658262581E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.88981E-06 2.82313E-06 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -4.88980888878705E-06
-0.00000000000000E+00 -0.00000000000000E+00 4.88980888878705E-06
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 7.82369422205928E-05
-0.00000000000000E+00 -0.00000000000000E+00 -7.82369422205928E-05
Total energy (etotal) [Ha]= -3.96498496675529E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.35178E-06
Relative =-3.40929E-07
At Broyd/MD step 5, gradients are converged :
max grad (force/stress) = 4.8898E-06 < tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.928E-15; max= 49.713E-15
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 -0.163853658263
0.000000000000 0.000000000000 0.163853658263
rms dE/dt= 4.5170E-05; max dE/dt= 7.8237E-05; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000078236942
2 0.000000000000 0.000000000000 -0.000078236942
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 -1.38732194394644
2 0.00000000000000 0.00000000000000 1.38732194394644
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000488980889
2 -0.00000000000000 -0.00000000000000 0.00000488980889
frms,max,avg= 2.8231325E-06 4.8898089E-06 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00025144406168
2 -0.00000000000000 -0.00000000000000 0.00025144406168
frms,max,avg= 1.4517130E-04 2.5144406E-04 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 11.000000000000 11.000000000000 16.000000000000 bohr
= 5.820949294490 5.820949294490 8.466835337440 angstroms
prteigrs : about to open file t41o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.08875 Average Vxc (hartree)= -0.13562
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.27658 -0.18576 -0.09293 -0.06862 -0.06862
occupation numbers for kpt# 1
2.01088 2.14176 0.93059 0.45839 0.45839
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 5, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.15629117186107E+00
hartree : 1.06884010045096E+00
xc : -1.22327546227525E+00
Ewald energy : -2.13232041622997E+00
psp_core : 8.44870280674618E-03
local_psp : -3.89169145621561E+00
non_local_psp : 1.08613464772762E+00
internal : -3.92757271187442E+00
'-kT*entropy' : -3.74122548808745E-02
total_energy : -3.96498496675529E+00
total_energy_eV : -1.07892727929508E+02
band_energy : -1.10339804789737E+00
...
rms coord change= 9.3221E-03 atom, delta coord (reduced):
1 0.000000000000 0.000000000000 0.016146341737
2 0.000000000000 0.000000000000 -0.016146341737
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.58128840E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.58128840E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.64389672E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.5501E+00 GPa]
- sigma(1 1)= 1.64207146E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.64207146E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.36628135E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 180, }
cutoff_energies: {ecut: 2.5, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 8.00000000E-02, }
meta: {optdriver: 0, ionmov: 3, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 11.0000000 0.0000000 0.0000000 G(1)= 0.0909091 0.0000000 0.0000000
R(2)= 0.0000000 11.0000000 0.0000000 G(2)= 0.0000000 0.0909091 0.0000000
R(3)= 0.0000000 0.0000000 16.0000000 G(3)= 0.0000000 0.0000000 0.0625000
Unit cell volume ucvol= 1.9360000E+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 24
ecut(hartree)= 2.500 => boxcut(ratio)= 2.04358
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 359.000 359.000
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 2.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -3.9613615599902 -3.961E+00 4.625E-04 8.369E-01 5.067E-03 5.067E-03
ETOT 2 -3.9628100698994 -1.449E-03 7.306E-09 3.761E-01 1.123E-03 6.190E-03
ETOT 3 -3.9631868695495 -3.768E-04 5.097E-06 1.836E-02 2.904E-04 5.899E-03
ETOT 4 -3.9631911363107 -4.267E-06 5.711E-09 3.896E-03 4.922E-05 5.850E-03
ETOT 5 -3.9632002217810 -9.085E-06 1.705E-07 2.256E-04 1.373E-06 5.849E-03
At SCF step 5, forces are sufficiently converged :
for the second time, max diff in force= 1.373E-06 is less than < tolrff= 2.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.98112663E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.98112663E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.34597708E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 11.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 11.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 16.0000000, ]
lattice_lengths: [ 11.00000, 11.00000, 16.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.9360000E+03
convergence: {deltae: -9.085E-06, res2: 2.256E-04, residm: 1.705E-07, diffor: 1.373E-06, }
etotal : -3.96320022E+00
entropy : 0.00000000E+00
fermie : -8.38011530E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.98112663E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.98112663E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.34597708E-05, ]
pressure_GPa: -1.8936E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -1.8000E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 1.8000E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 5.84885466E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -5.84885466E-03, ]
force_length_stats: {min: 5.84885466E-03, max: 5.84885466E-03, mean: 5.84885466E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.74526880
2 2.00000 0.74526880
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 -2.88000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 2.88000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 -1.80000000000000E-01
0.00000000000000E+00 0.00000000000000E+00 1.80000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.84885E-03 3.37684E-03 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 5.84885465746397E-03
-0.00000000000000E+00 -0.00000000000000E+00 -5.84885465746397E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -9.35816745194236E-02
0.00000000000000E+00 0.00000000000000E+00 9.35816745194236E-02
Total energy (etotal) [Ha]= -3.96320022178100E+00
--- Iteration: ( 2/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 2.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -3.9632680615268 -3.963E+00 2.150E-12 1.869E-04 1.372E-04 5.712E-03
ETOT 2 -3.9632684757560 -4.142E-07 1.308E-14 1.549E-05 2.214E-05 5.734E-03
ETOT 3 -3.9632684953701 -1.961E-08 3.812E-10 3.895E-06 9.151E-06 5.743E-03
At SCF step 3, forces are sufficiently converged :
for the second time, max diff in force= 9.151E-06 is less than < tolrff= 2.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.01189844E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.01189844E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.31126758E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 11.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 11.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 16.0000000, ]
lattice_lengths: [ 11.00000, 11.00000, 16.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.9360000E+03
convergence: {deltae: -1.961E-08, res2: 3.895E-06, residm: 3.812E-10, diffor: 9.151E-06, }
etotal : -3.96326850E+00
entropy : 0.00000000E+00
fermie : -8.38002602E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.01189844E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.01189844E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.31126758E-05, ]
pressure_GPa: -1.8962E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -1.7963E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 1.7963E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 5.74295232E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -5.74295232E-03, ]
force_length_stats: {min: 5.74295232E-03, max: 5.74295232E-03, mean: 5.74295232E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.74503145
2 2.00000 0.74503145
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 -2.87415114534254E+00
0.00000000000000E+00 0.00000000000000E+00 2.87415114534254E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 -1.79634446583909E-01
0.00000000000000E+00 0.00000000000000E+00 1.79634446583909E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.74295E-03 3.31570E-03 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 5.74295231634022E-03
-0.00000000000000E+00 -0.00000000000000E+00 -5.74295231634022E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -9.18872370614436E-02
0.00000000000000E+00 0.00000000000000E+00 9.18872370614436E-02
Total energy (etotal) [Ha]= -3.96326849537013E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.82736E-05
Relative =-1.72267E-05
--- Iteration: ( 3/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 2.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -3.9633681586917 -3.963E+00 2.468E-12 1.939E-04 1.111E-04 5.632E-03
ETOT 2 -3.9633684447966 -2.861E-07 7.827E-15 3.401E-05 4.335E-06 5.627E-03
ETOT 3 -3.9633684719927 -2.720E-08 1.113E-10 7.539E-06 4.608E-06 5.632E-03
At SCF step 3, forces are sufficiently converged :
for the second time, max diff in force= 4.608E-06 is less than < tolrff= 2.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.99551264E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.99551264E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.24039828E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 11.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 11.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 16.0000000, ]
lattice_lengths: [ 11.00000, 11.00000, 16.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.9360000E+03
convergence: {deltae: -2.720E-08, res2: 7.539E-06, residm: 1.113E-10, diffor: 4.608E-06, }
etotal : -3.96336847E+00
entropy : 0.00000000E+00
fermie : -8.39527951E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.99551264E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.99551264E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.24039828E-05, ]
pressure_GPa: -1.8860E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -1.7909E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 1.7909E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 5.63208356E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -5.63208356E-03, ]
force_length_stats: {min: 5.63208356E-03, max: 5.63208356E-03, mean: 5.63208356E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.72107039
2 2.00000 0.72107039
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 -2.86537786335634E+00
0.00000000000000E+00 0.00000000000000E+00 2.86537786335634E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 -1.79086116459771E-01
0.00000000000000E+00 0.00000000000000E+00 1.79086116459771E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.63208E-03 3.25168E-03 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 5.63208356209521E-03
-0.00000000000000E+00 -0.00000000000000E+00 -5.63208356209521E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -9.01133369935233E-02
0.00000000000000E+00 0.00000000000000E+00 9.01133369935233E-02
Total energy (etotal) [Ha]= -3.96336847199265E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-9.99766E-05
Relative =-2.52255E-05
--- Iteration: ( 4/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 2.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -3.9638830191847 -3.964E+00 5.769E-11 6.230E-03 7.515E-04 4.881E-03
ETOT 2 -3.9638924695029 -9.450E-06 2.555E-13 1.052E-03 3.294E-05 4.848E-03
ETOT 3 -3.9638933019233 -8.324E-07 3.791E-09 2.360E-04 2.417E-05 4.872E-03
At SCF step 3, forces are sufficiently converged :
for the second time, max diff in force= 2.417E-05 is less than < tolrff= 2.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.90432145E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.90432145E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.80565889E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 11.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 11.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 16.0000000, ]
lattice_lengths: [ 11.00000, 11.00000, 16.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.9360000E+03
convergence: {deltae: -8.324E-07, res2: 2.360E-04, residm: 3.791E-09, diffor: 2.417E-05, }
etotal : -3.96389330E+00
entropy : 0.00000000E+00
fermie : -8.48501825E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.90432145E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.90432145E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.80565889E-05, ]
pressure_GPa: -1.8255E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -1.7599E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 1.7599E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 4.87180088E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -4.87180088E-03, ]
force_length_stats: {min: 4.87180088E-03, max: 4.87180088E-03, mean: 4.87180088E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.72184884
2 2.00000 0.72184884
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 -2.81588896698439E+00
0.00000000000000E+00 0.00000000000000E+00 2.81588896698439E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 -1.75993060436524E-01
0.00000000000000E+00 0.00000000000000E+00 1.75993060436524E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.87180E-03 2.81274E-03 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 4.87180087920673E-03
-0.00000000000000E+00 -0.00000000000000E+00 -4.87180087920673E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -7.79488140673076E-02
0.00000000000000E+00 0.00000000000000E+00 7.79488140673076E-02
Total energy (etotal) [Ha]= -3.96389330192335E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.24830E-04
Relative =-1.32411E-04
--- Iteration: ( 5/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 2.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -3.9646995144942 -3.965E+00 1.392E-09 3.621E-02 2.352E-03 2.520E-03
ETOT 2 -3.9647599981766 -6.048E-05 1.331E-12 5.446E-03 1.480E-04 2.372E-03
ETOT 3 -3.9647641909673 -4.193E-06 3.086E-08 1.285E-03 4.224E-05 2.414E-03
ETOT 4 -3.9647647096234 -5.187E-07 2.941E-09 1.538E-05 1.402E-04 2.554E-03
ETOT 5 -3.9647647504452 -4.082E-08 2.733E-11 3.494E-07 1.615E-05 2.571E-03
ETOT 6 -3.9647647508662 -4.209E-10 4.849E-11 1.630E-07 8.517E-07 2.570E-03
At SCF step 6, forces are sufficiently converged :
for the second time, max diff in force= 8.517E-07 is less than < tolrff= 2.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.72833446E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.72833446E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.67668403E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 11.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 11.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 16.0000000, ]
lattice_lengths: [ 11.00000, 11.00000, 16.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.9360000E+03
convergence: {deltae: -4.209E-10, res2: 1.630E-07, residm: 4.849E-11, diffor: 8.517E-07, }
etotal : -3.96476475E+00
entropy : 0.00000000E+00
fermie : -8.70626581E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.72833446E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.72833446E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.67668403E-05, ]
pressure_GPa: -1.6803E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -1.6892E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 1.6892E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 2.56972733E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -2.56972733E-03, ]
force_length_stats: {min: 2.56972733E-03, max: 2.56972733E-03, mean: 2.56972733E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.67031136
2 2.00000 0.67031136
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 -2.70276989626305E+00
0.00000000000000E+00 0.00000000000000E+00 2.70276989626305E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 -1.68923118516441E-01
0.00000000000000E+00 0.00000000000000E+00 1.68923118516441E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.56973E-03 1.48363E-03 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 2.56972732700342E-03
-0.00000000000000E+00 -0.00000000000000E+00 -2.56972732700342E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -4.11156372320548E-02
0.00000000000000E+00 0.00000000000000E+00 4.11156372320548E-02
Total energy (etotal) [Ha]= -3.96476475086616E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.71449E-04
Relative =-2.19823E-04
--- Iteration: ( 6/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 6, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 2.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -3.9649382780930 -3.965E+00 2.350E-10 2.250E-02 2.335E-03 2.348E-04
ETOT 2 -3.9649815903081 -4.331E-05 1.209E-12 2.546E-03 1.903E-04 4.448E-05
ETOT 3 -3.9649839708654 -2.381E-06 2.683E-08 5.805E-04 8.845E-06 5.332E-05
ETOT 4 -3.9649841988380 -2.280E-07 3.894E-10 6.936E-06 1.022E-04 1.555E-04
ETOT 5 -3.9649842178560 -1.902E-08 5.682E-12 1.378E-07 1.141E-05 1.669E-04
ETOT 6 -3.9649842180301 -1.742E-10 1.106E-11 4.621E-08 3.391E-07 1.666E-04
ETOT 7 -3.9649842180921 -6.195E-11 2.215E-13 4.985E-10 1.691E-07 1.667E-04
At SCF step 7, forces are sufficiently converged :
for the second time, max diff in force= 1.691E-07 is less than < tolrff= 2.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.58983042E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.58983042E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.70823552E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 11.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 11.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 16.0000000, ]
lattice_lengths: [ 11.00000, 11.00000, 16.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.9360000E+03
convergence: {deltae: -6.195E-11, res2: 4.985E-10, residm: 2.215E-13, diffor: 1.691E-07, }
etotal : -3.96498422E+00
entropy : 0.00000000E+00
fermie : -8.86518173E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.58983042E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.58983042E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.70823552E-05, ]
pressure_GPa: -1.5581E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -1.6414E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 1.6414E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 1.66719833E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.66719833E-04, ]
force_length_stats: {min: 1.66719833E-04, max: 1.66719833E-04, mean: 1.66719833E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.67628384
2 2.00000 0.67628384
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 -2.62626687750777E+00
0.00000000000000E+00 0.00000000000000E+00 2.62626687750777E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 -1.64141679844236E-01
0.00000000000000E+00 0.00000000000000E+00 1.64141679844236E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.66720E-04 9.62557E-05 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 1.66719833185172E-04
-0.00000000000000E+00 -0.00000000000000E+00 -1.66719833185172E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -2.66751733096275E-03
0.00000000000000E+00 0.00000000000000E+00 2.66751733096275E-03
Total energy (etotal) [Ha]= -3.96498421809207E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.19467E-04
Relative =-5.53529E-05
--- Iteration: ( 7/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 7, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 2.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -3.9649847572966 -3.965E+00 1.538E-12 9.826E-05 1.603E-04 6.443E-06
ETOT 2 -3.9649849565606 -1.993E-07 5.868E-15 9.415E-06 1.386E-05 7.419E-06
ETOT 3 -3.9649849665049 -9.944E-09 1.339E-10 2.025E-06 1.028E-07 7.522E-06
ETOT 4 -3.9649849673072 -8.023E-10 3.554E-13 2.377E-08 6.119E-06 1.403E-06
ETOT 5 -3.9649849673742 -6.703E-11 2.761E-14 4.299E-10 7.071E-07 6.959E-07
ETOT 6 -3.9649849673747 -4.703E-13 2.692E-14 1.378E-10 7.010E-09 7.029E-07
ETOT 7 -3.9649849673749 -1.807E-13 4.830E-16 1.410E-12 8.688E-09 6.942E-07
At SCF step 7, forces are sufficiently converged :
for the second time, max diff in force= 8.688E-09 is less than < tolrff= 2.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.58150831E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.58150831E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.64544374E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 7, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 11.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 11.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 16.0000000, ]
lattice_lengths: [ 11.00000, 11.00000, 16.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.9360000E+03
convergence: {deltae: -1.807E-13, res2: 1.410E-12, residm: 4.830E-16, diffor: 8.688E-09, }
etotal : -3.96498497E+00
entropy : 0.00000000E+00
fermie : -8.87474431E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.58150831E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.58150831E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.64544374E-05, ]
pressure_GPa: -1.5503E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -1.6386E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 1.6386E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -6.94218890E-07, ]
- [ -0.00000000E+00, -0.00000000E+00, 6.94218890E-07, ]
force_length_stats: {min: 6.94218890E-07, max: 6.94218890E-07, mean: 6.94218890E-07, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.67641047
2 2.00000 0.67641047
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 -2.62176976713784E+00
0.00000000000000E+00 0.00000000000000E+00 2.62176976713784E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 -1.63860610446115E-01
0.00000000000000E+00 0.00000000000000E+00 1.63860610446115E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.94219E-07 4.00807E-07 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -6.94218890050924E-07
-0.00000000000000E+00 -0.00000000000000E+00 6.94218890050924E-07
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 1.11075022408148E-05
-0.00000000000000E+00 -0.00000000000000E+00 -1.11075022408148E-05
Total energy (etotal) [Ha]= -3.96498496737490E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.49283E-07
Relative =-1.88975E-07
At Broyd/MD step 7, gradients are converged :
max grad (force/stress) = 6.9422E-07 < tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.240E-17; max= 48.301E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 -0.163860610446
0.000000000000 0.000000000000 0.163860610446
rms dE/dt= 6.4129E-06; max dE/dt= 1.1108E-05; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000011107502
2 0.000000000000 0.000000000000 -0.000011107502
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 -1.38738080693966
2 0.00000000000000 0.00000000000000 1.38738080693966
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000069421889
2 -0.00000000000000 -0.00000000000000 0.00000069421889
frms,max,avg= 4.0080746E-07 6.9421889E-07 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00003569816763
2 -0.00000000000000 -0.00000000000000 0.00003569816763
frms,max,avg= 2.0610347E-05 3.5698168E-05 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 11.000000000000 11.000000000000 16.000000000000 bohr
= 5.820949294490 5.820949294490 8.466835337440 angstroms
prteigrs : about to open file t41o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.08875 Average Vxc (hartree)= -0.13562
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.27657 -0.18576 -0.09293 -0.06861 -0.06861
occupation numbers for kpt# 1
2.01088 2.14176 0.93064 0.45836 0.45836
--- !EnergyTerms
iteration_state : {dtset: 2, itime: 7, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.15626608822980E+00
hartree : 1.06878439504669E+00
xc : -1.22326544773340E+00
Ewald energy : -2.13238440231472E+00
psp_core : 8.44870280674618E-03
local_psp : -3.89155611051999E+00
non_local_psp : 1.08613219377969E+00
internal : -3.92757458070518E+00
'-kT*entropy' : -3.74103866697214E-02
total_energy : -3.96498496737490E+00
total_energy_eV : -1.07892727946368E+02
band_energy : -1.10338856093922E+00
...
rms coord change= 9.3181E-03 atom, delta coord (reduced):
1 0.000000000000 0.000000000000 0.016139389554
2 0.000000000000 0.000000000000 -0.016139389554
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.58150831E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.58150831E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.64544374E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.5503E+00 GPa]
- sigma(1 1)= 1.64213616E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.64213616E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.36673651E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.1000000000E+01 1.1000000000E+01 1.6000000000E+01 Bohr
amu 2.69815390E+01
diemac 1.00000000E+00
diemix 3.33333333E-01
ecut 2.50000000E+00 Hartree
etotal1 -3.9649849668E+00
etotal2 -3.9649849674E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -4.8898088888E-06
-0.0000000000E+00 -0.0000000000E+00 4.8898088888E-06
fcart2 -0.0000000000E+00 -0.0000000000E+00 -6.9421889005E-07
-0.0000000000E+00 -0.0000000000E+00 6.9421889005E-07
- fftalg 512
ionmov 3
istwfk 2
jdtset 1 2
kptopt 0
P mkmem 1
natom 2
nband 5
ndtset 2
ngfft 16 16 24
nkpt 1
nstep 40
nsym 16
ntime 15
ntypat 1
occ1 2.010877 2.141763 0.930588 0.458386 0.458386
occ2 2.010880 2.141764 0.930640 0.458358 0.458358
occopt 4
optforces 1
spgroup 123
strten1 5.5812883966E-05 5.5812883966E-05 4.6438967172E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 5.5815083118E-05 5.5815083118E-05 4.6454437447E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
toldff1 5.00000000E-06
toldff2 0.00000000E+00
tolrff1 0.00000000E+00
tolrff2 2.00000000E-02
tsmear 8.00000000E-02 Hartree
typat 1 1
xangst1 0.0000000000E+00 0.0000000000E+00 -1.3873219439E+00
0.0000000000E+00 0.0000000000E+00 1.3873219439E+00
xangst2 0.0000000000E+00 0.0000000000E+00 -1.3873808069E+00
0.0000000000E+00 0.0000000000E+00 1.3873808069E+00
xcart1 0.0000000000E+00 0.0000000000E+00 -2.6216585322E+00
0.0000000000E+00 0.0000000000E+00 2.6216585322E+00
xcart2 0.0000000000E+00 0.0000000000E+00 -2.6217697671E+00
0.0000000000E+00 0.0000000000E+00 2.6217697671E+00
xred1 0.0000000000E+00 0.0000000000E+00 -1.6385365826E-01
0.0000000000E+00 0.0000000000E+00 1.6385365826E-01
xred2 0.0000000000E+00 0.0000000000E+00 -1.6386061045E-01
0.0000000000E+00 0.0000000000E+00 1.6386061045E-01
znucl 13.00000
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- Timing analysis has been suppressed with timopt=0
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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] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
- using density-functional theory.
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
- Comment: Some pseudopotential generated using the FHI code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
-
- [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= 2.5 wall= 7.8
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Calculation completed.
.Delivered 67 WARNINGs and 4 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.5 wall= 7.8
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