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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 19h11 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v6_t29/t29.abi
- output file -> t29.abo
- root for input files -> t29i
- root for output files -> t29o
Symmetries : space group Cm (# 8); Bravais mC (1-face-center monocl.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 12 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 20
mpw = 78 nfft = 1728 nkpt = 20
nimage = 7
================================================================================
P This job should need less than 1.052 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.026 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 3.0000000000E+00 3.0000000000E+00 3.0000000000E+00 Bohr
amu 1.00794000E+00 1.00794000E+00
chksymbreak 0
densfor_pred 1
dynimage 0 1 1 1 1 1 0
ecut 1.50000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
- fftalg 512
fxcartfactor 5.00000000E+00
iatfix 1
imgmov 5
kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
1.25000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 1.20000000E+01
P mkmem 20
natfix 1
natom 2
nband 1
ndynimage 5
neb_algo 2
neb_spring 1.00000000E-01 1.00000000E-01
ngfft 12 12 12
nimage 7
nkpt 20
nstep 20
nsym 2
ntimimage 15
ntypat 2
occ 2.000000
optforces 1
prtden 0
prtebands 0
prteig 0
prtgsr 0
prtwf 0
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 8
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
toldff 2.00000000E-06
tolimg 1.00000000E-05 Hartree
typat 1 2
wtk 0.03125 0.03125 0.03125 0.03125 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.03125 0.03125 0.03125 0.03125
0.06250 0.06250
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0583182222E-01 4.0583182222E-01 4.0583182222E-01
xangst_2img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.3514315244E-01 4.0583182222E-01 4.0583182222E-01
xangst_3img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.6445448266E-01 4.0583182222E-01 4.0583182222E-01
xangst_4img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.9376581288E-01 4.0583182222E-01 4.0583182222E-01
xangst_5img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9.2307714311E-01 4.0583182222E-01 4.0583182222E-01
xangst_6img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0523884733E+00 4.0583182222E-01 4.0583182222E-01
xangst_7img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.1816998036E+00 4.0583182222E-01 4.0583182222E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.6691100000E-01 7.6691100000E-01 7.6691100000E-01
xcart_2img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0112740000E+00 7.6691100000E-01 7.6691100000E-01
xcart_3img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.2556370000E+00 7.6691100000E-01 7.6691100000E-01
xcart_4img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5000000000E+00 7.6691100000E-01 7.6691100000E-01
xcart_5img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.7443630000E+00 7.6691100000E-01 7.6691100000E-01
xcart_6img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9887260000E+00 7.6691100000E-01 7.6691100000E-01
xcart_7img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2330890000E+00 7.6691100000E-01 7.6691100000E-01
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5563700000E-01 2.5563700000E-01 2.5563700000E-01
xred_2img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.3709133333E-01 2.5563700000E-01 2.5563700000E-01
xred_3img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.1854566667E-01 2.5563700000E-01 2.5563700000E-01
xred_4img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 2.5563700000E-01 2.5563700000E-01
xred_5img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.8145433333E-01 2.5563700000E-01 2.5563700000E-01
xred_6img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.6290866667E-01 2.5563700000E-01 2.5563700000E-01
xred_7img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.4436300000E-01 2.5563700000E-01 2.5563700000E-01
znucl 1.00000 1.00000
================================================================================
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: 20, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 78, }
cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
================================================================================
NUDGED ELASTIC BAND (IMPROVED TANGENT + STEEPEST-DESCENT) - TIME STEP 1
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 1/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/1h.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/1h.pspnc
- Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994
- 1.00000 1.00000 940714 znucl, zion, pspdat
1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
Note: local psp for atom with Z= 1.0
pspatm : epsatm= 0.04198703
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/1h.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/1h.pspnc
- Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994
- 1.00000 1.00000 940714 znucl, zion, pspdat
1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
Note: local psp for atom with Z= 1.0
pspatm : epsatm= 0.04198703
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
1.67948119E-01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0597986410181 -1.060E+00 8.238E-07 1.855E+00 4.104E-03 4.104E-03
ETOT 2 -1.0614822690807 -1.684E-03 4.427E-10 7.343E-03 3.989E-03 1.145E-04
ETOT 3 -1.0614839800090 -1.711E-06 3.218E-09 1.030E-04 8.432E-05 3.023E-05
ETOT 4 -1.0614840094681 -2.946E-08 1.402E-10 2.040E-08 2.719E-05 3.035E-06
ETOT 5 -1.0614840094725 -4.391E-12 1.464E-14 6.182E-12 6.648E-07 2.370E-06
ETOT 6 -1.0614840094725 -2.442E-15 7.939E-18 6.132E-15 6.945E-09 2.363E-06
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.945E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371227E-05
sigma(2 2)= -5.68214884E-03 sigma(3 1)= -9.98371228E-05
sigma(3 3)= -5.68214884E-03 sigma(2 1)= -9.98371228E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.442E-15, res2: 6.132E-15, residm: 7.939E-18, diffor: 6.945E-09, }
etotal : -1.06148401E+00
entropy : 0.00000000E+00
fermie : 2.60507877E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.68214884E-03, -9.98371228E-05, -9.98371228E-05, ]
- [ -9.98371228E-05, -5.68214884E-03, -9.98371227E-05, ]
- [ -9.98371228E-05, -9.98371227E-05, -5.68214884E-03, ]
pressure_GPa: 1.6717E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.5564E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ 2.36279750E-06, 2.36279995E-06, 2.36279995E-06, ]
- [ -2.36279750E-06, -2.36279995E-06, -2.36279995E-06, ]
force_length_stats: {min: 4.09248814E-06, max: 4.09248814E-06, mean: 4.09248814E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39892037
2 2.00000 2.41558242
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.520E-19; max= 79.386E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.255637000000 0.255637000000 0.255637000000
rms dE/dt= 7.0884E-06; max dE/dt= 7.0884E-06; dE/dt below (all hartree)
1 -0.000007088420 -0.000007088429 -0.000007088429
2 0.000007088365 0.000007088371 0.000007088371
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.40583182221697 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 0.00000236279750 0.00000236279995 0.00000236279995
2 -0.00000236279750 -0.00000236279995 -0.00000236279995
frms,max,avg= 2.3627991E-06 2.3627999E-06 9.282E-12 9.561E-12 9.561E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00012149992214 0.00012150004811 0.00012150004811
2 -0.00012149992214 -0.00012150004811 -0.00012150004811
frms,max,avg= 1.2150001E-04 1.2150005E-04 4.773E-10 4.917E-10 4.917E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26051 Average Vxc (hartree)= -0.44952
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44462
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.39869327661040E+00
hartree : 1.05641568140405E-01
xc : -7.93850350856755E-01
Ewald energy : -1.02549460571959E+00
psp_core : 6.22030071870939E-03
local_psp : -7.52694198365695E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06148400947253E+00
total_energy_eV : -2.88844488430088E+01
band_energy : -1.80523037287060E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371227E-05
sigma(2 2)= -5.68214884E-03 sigma(3 1)= -9.98371228E-05
sigma(3 3)= -5.68214884E-03 sigma(2 1)= -9.98371228E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6717E+02 GPa]
- sigma(1 1)= -1.67174562E+02 sigma(3 2)= -2.93730907E+00
- sigma(2 2)= -1.67174563E+02 sigma(3 1)= -2.93730907E+00
- sigma(3 3)= -1.67174563E+02 sigma(2 1)= -2.93730907E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0576668821163 -1.058E+00 1.169E-06 1.163E+00 2.357E-02 2.357E-02
ETOT 2 -1.0586695740819 -1.003E-03 6.939E-10 5.301E-03 3.404E-03 2.017E-02
ETOT 3 -1.0586712359544 -1.662E-06 7.894E-09 4.774E-05 1.528E-04 2.001E-02
ETOT 4 -1.0586712492410 -1.329E-08 6.715E-11 1.121E-08 2.169E-05 1.999E-02
ETOT 5 -1.0586712492436 -2.604E-12 9.779E-15 3.046E-12 6.128E-07 1.999E-02
ETOT 6 -1.0586712492436 0.000E+00 5.524E-18 1.992E-15 6.239E-09 1.999E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.239E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.72718824E-03 sigma(3 2)= 3.09264953E-04
sigma(2 2)= -5.34033328E-03 sigma(3 1)= 3.69964553E-04
sigma(3 3)= -5.34033328E-03 sigma(2 1)= 3.69964553E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 0.000E+00, res2: 1.992E-15, residm: 5.524E-18, diffor: 6.239E-09, }
etotal : -1.05867125E+00
entropy : 0.00000000E+00
fermie : 2.92201803E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.72718824E-03, 3.69964553E-04, 3.69964553E-04, ]
- [ 3.69964553E-04, -5.34033328E-03, 3.09264953E-04, ]
- [ 3.69964553E-04, 3.09264953E-04, -5.34033328E-03, ]
pressure_GPa: 1.5110E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.3709E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.99916255E-02, 1.61443399E-02, 1.61443399E-02, ]
- [ -1.99916255E-02, -1.61443399E-02, -1.61443399E-02, ]
force_length_stats: {min: 3.03470676E-02, max: 3.03470676E-02, mean: 3.03470676E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39840369
2 2.00000 2.41108876
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.759E-19; max= 55.237E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.337091333333 0.255637000000 0.255637000000
rms dE/dt= 5.2563E-02; max dE/dt= 5.9975E-02; dE/dt below (all hartree)
1 -0.059974876555 -0.048433019604 -0.048433019604
2 0.059974876654 0.048433019626 0.048433019626
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.53514315243964 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 0.01999162553477 0.01614433987155 0.01614433987155
2 -0.01999162553477 -0.01614433987155 -0.01614433987155
frms,max,avg= 1.7520888E-02 1.9991626E-02 -1.655E-11 -3.697E-12 -3.697E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 1.02801063156445 0.83017526507157 0.83017526507157
2 -1.02801063156445 -0.83017526507157 -0.83017526507157
frms,max,avg= 9.0096019E-01 1.0280106E+00 -8.510E-10 -1.901E-10 -1.901E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.29220 Average Vxc (hartree)= -0.45361
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43659
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.33743320011367E+00
hartree : 8.14007918575815E-02
xc : -7.79045322109745E-01
Ewald energy : -1.07924186771159E+00
psp_core : 6.22030071870939E-03
local_psp : -6.25438352112183E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05867124924356E+00
total_energy_eV : -2.88079097447122E+01
band_energy : -1.43446670601426E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.72718824E-03 sigma(3 2)= 3.09264953E-04
sigma(2 2)= -5.34033328E-03 sigma(3 1)= 3.69964553E-04
sigma(3 3)= -5.34033328E-03 sigma(2 1)= 3.69964553E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5110E+02 GPa]
- sigma(1 1)= -1.39078656E+02 sigma(3 2)= 9.09888752E+00
- sigma(2 2)= -1.57118003E+02 sigma(3 1)= 1.08847311E+01
- sigma(3 3)= -1.57118003E+02 sigma(2 1)= 1.08847311E+01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0530117012942 -1.053E+00 2.748E-06 6.635E-01 2.085E-02 2.085E-02
ETOT 2 -1.0535158967535 -5.042E-04 2.718E-10 4.442E-03 2.242E-03 1.880E-02
ETOT 3 -1.0535178385693 -1.942E-06 1.082E-08 1.700E-05 1.304E-04 1.884E-02
ETOT 4 -1.0535178432613 -4.692E-09 3.037E-11 8.405E-09 8.680E-06 1.883E-02
ETOT 5 -1.0535178432638 -2.591E-12 1.522E-14 2.098E-12 5.727E-07 1.883E-02
ETOT 6 -1.0535178432638 1.110E-15 6.374E-18 2.229E-15 6.372E-09 1.883E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.372E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.81563843E-03 sigma(3 2)= 3.60681305E-04
sigma(2 2)= -5.38029216E-03 sigma(3 1)= 3.47253732E-04
sigma(3 3)= -5.38029216E-03 sigma(2 1)= 3.47253732E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 1.110E-15, res2: 2.229E-15, residm: 6.374E-18, diffor: 6.372E-09, }
etotal : -1.05351784E+00
entropy : 0.00000000E+00
fermie : 3.12670385E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.81563843E-03, 3.47253732E-04, 3.47253732E-04, ]
- [ 3.47253732E-04, -5.38029216E-03, 3.60681305E-04, ]
- [ 3.47253732E-04, 3.60681305E-04, -5.38029216E-03, ]
pressure_GPa: 1.4295E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.1855E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.84718263E-02, 1.88335961E-02, 1.88335961E-02, ]
- [ -1.84718263E-02, -1.88335961E-02, -1.88335961E-02, ]
force_length_stats: {min: 3.24132233E-02, max: 3.24132233E-02, mean: 3.24132233E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39929872
2 2.00000 2.41555819
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.782E-19; max= 63.741E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.418545666667 0.255637000000 0.255637000000
rms dE/dt= 5.6141E-02; max dE/dt= 5.6501E-02; dE/dt below (all hartree)
1 -0.055415478837 -0.056500788140 -0.056500788140
2 0.055415478876 0.056500788169 0.056500788169
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.66445448266232 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 0.01847182628539 0.01883359605142 0.01883359605142
2 -0.01847182628539 -0.01883359605142 -0.01883359605142
frms,max,avg= 1.8713783E-02 1.8833596E-02 -6.526E-12 -4.778E-12 -4.778E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.94985941852312 0.96846236629307 0.96846236629307
2 -0.94985941852312 -0.96846236629307 -0.96846236629307
frms,max,avg= 9.6230134E-01 9.6846237E-01 -3.356E-10 -2.457E-10 -2.457E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.31267 Average Vxc (hartree)= -0.45677
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43186
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.29233041199917E+00
hartree : 6.29510319967840E-02
xc : -7.67685902220419E-01
Ewald energy : -1.11446879939629E+00
psp_core : 6.22030071870939E-03
local_psp : -5.32864886361797E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05351784326384E+00
total_energy_eV : -2.86676784364117E+01
band_energy : -1.17866898106226E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.81563843E-03 sigma(3 2)= 3.60681305E-04
sigma(2 2)= -5.38029216E-03 sigma(3 1)= 3.47253732E-04
sigma(3 3)= -5.38029216E-03 sigma(2 1)= 3.47253732E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4295E+02 GPa]
- sigma(1 1)= -1.12259940E+02 sigma(3 2)= 1.06116086E+01
- sigma(2 2)= -1.58293634E+02 sigma(3 1)= 1.02165558E+01
- sigma(3 3)= -1.58293634E+02 sigma(2 1)= 1.02165558E+01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 4, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0507457230378 -1.051E+00 3.084E-06 4.770E-01 1.749E-02 1.749E-02
ETOT 2 -1.0510585442106 -3.128E-04 1.905E-10 4.350E-03 7.987E-04 1.828E-02
ETOT 3 -1.0510607149979 -2.171E-06 1.236E-08 6.387E-06 6.198E-05 1.835E-02
ETOT 4 -1.0510607165070 -1.509E-09 1.467E-11 2.380E-09 1.647E-06 1.834E-02
ETOT 5 -1.0510607165075 -5.418E-13 1.033E-15 1.272E-12 3.856E-07 1.834E-02
At SCF step 5, forces are converged :
for the second time, max diff in force= 3.856E-07 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.44500380E-03 sigma(3 2)= 3.40959761E-04
sigma(2 2)= -5.44431532E-03 sigma(3 1)= -6.26574019E-12
sigma(3 3)= -5.44431532E-03 sigma(2 1)= -6.26574019E-12
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -5.418E-13, res2: 1.272E-12, residm: 1.033E-15, diffor: 3.856E-07, }
etotal : -1.05106072E+00
entropy : 0.00000000E+00
fermie : 3.16430347E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.44500380E-03, -6.26574019E-12, -6.26574019E-12, ]
- [ -6.26574019E-12, -5.44431532E-03, 3.40959761E-04, ]
- [ -6.26574019E-12, 3.40959761E-04, -5.44431532E-03, ]
pressure_GPa: 1.4057E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.0000E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.54460903E-10, 1.83437823E-02, 1.83437823E-02, ]
- [ 1.54460903E-10, -1.83437823E-02, -1.83437823E-02, ]
force_length_stats: {min: 2.59420257E-02, max: 2.59420257E-02, mean: 2.59420257E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39994027
2 2.00000 2.41290507
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 58.494E-17; max= 10.333E-16
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.255637000000 0.255637000000
rms dE/dt= 4.4933E-02; max dE/dt= 5.5031E-02; dE/dt below (all hartree)
1 0.000000000476 -0.055031346706 -0.055031346706
2 -0.000000000451 0.055031346885 0.055031346885
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.79376581288500 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 -0.00000000015446 0.01834378226516 0.01834378226516
2 0.00000000015446 -0.01834378226516 -0.01834378226516
frms,max,avg= 1.4977636E-02 1.8343782E-02 -4.251E-12 -2.974E-11 -2.974E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000794270 0.94327513082333 0.94327513082333
2 0.00000000794270 -0.94327513082333 -0.94327513082333
frms,max,avg= 7.7018092E-01 9.4327513E-01 -2.186E-10 -1.529E-09 -1.529E-09 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.31643 Average Vxc (hartree)= -0.45798
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43056
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.27554032970998E+00
hartree : 5.59485709157453E-02
xc : -7.63352398131762E-01
Ewald energy : -1.12663148189956E+00
psp_core : 6.22030071870939E-03
local_psp : -4.98786037820618E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05106071650750E+00
total_energy_eV : -2.86008166170523E+01
band_energy : -1.08857534308889E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.44500380E-03 sigma(3 2)= 3.40959761E-04
sigma(2 2)= -5.44431532E-03 sigma(3 1)= -6.26574019E-12
sigma(3 3)= -5.44431532E-03 sigma(2 1)= -6.26574019E-12
-Cartesian components of stress tensor (GPa) [Pressure= 1.4057E+02 GPa]
- sigma(1 1)= -1.01355494E+02 sigma(3 2)= 1.00313808E+01
- sigma(2 2)= -1.60177260E+02 sigma(3 1)= -1.84344410E-07
- sigma(3 3)= -1.60177260E+02 sigma(2 1)= -1.84344410E-07
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 5, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0530120454706 -1.053E+00 1.873E-06 6.634E-01 2.084E-02 2.084E-02
ETOT 2 -1.0535158950829 -5.038E-04 2.708E-10 4.444E-03 2.231E-03 1.880E-02
ETOT 3 -1.0535178385755 -1.943E-06 1.084E-08 1.699E-05 1.305E-04 1.884E-02
ETOT 4 -1.0535178432613 -4.686E-09 3.039E-11 8.389E-09 8.672E-06 1.883E-02
ETOT 5 -1.0535178432638 -2.587E-12 1.522E-14 2.102E-12 5.727E-07 1.883E-02
ETOT 6 -1.0535178432638 4.441E-16 6.452E-18 2.272E-15 6.338E-09 1.883E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.338E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.81563843E-03 sigma(3 2)= 3.60681305E-04
sigma(2 2)= -5.38029216E-03 sigma(3 1)= -3.47253732E-04
sigma(3 3)= -5.38029216E-03 sigma(2 1)= -3.47253732E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 4.441E-16, res2: 2.272E-15, residm: 6.452E-18, diffor: 6.338E-09, }
etotal : -1.05351784E+00
entropy : 0.00000000E+00
fermie : 3.12670385E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.81563843E-03, -3.47253732E-04, -3.47253732E-04, ]
- [ -3.47253732E-04, -5.38029216E-03, 3.60681305E-04, ]
- [ -3.47253732E-04, 3.60681305E-04, -5.38029216E-03, ]
pressure_GPa: 1.4295E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.8145E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.84718263E-02, 1.88335961E-02, 1.88335961E-02, ]
- [ 1.84718263E-02, -1.88335961E-02, -1.88335961E-02, ]
force_length_stats: {min: 3.24132233E-02, max: 3.24132233E-02, mean: 3.24132233E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39929872
2 2.00000 2.41555819
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.182E-19; max= 64.518E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.581454333333 0.255637000000 0.255637000000
rms dE/dt= 5.6141E-02; max dE/dt= 5.6501E-02; dE/dt below (all hartree)
1 0.055415478881 -0.056500788183 -0.056500788183
2 -0.055415478841 0.056500788131 0.056500788131
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.92307714310768 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 -0.01847182628695 0.01883359605237 0.01883359605237
2 0.01847182628695 -0.01883359605237 -0.01883359605237
frms,max,avg= 1.8713783E-02 1.8833596E-02 -6.709E-12 8.663E-12 8.663E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.94985941860325 0.96846236634157 0.96846236634157
2 0.94985941860325 -0.96846236634157 -0.96846236634157
frms,max,avg= 9.6230134E-01 9.6846237E-01 -3.450E-10 4.455E-10 4.455E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.31267 Average Vxc (hartree)= -0.45677
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43239
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.29233041201026E+00
hartree : 6.29510320002772E-02
xc : -7.67685902222735E-01
Ewald energy : -1.11446879939629E+00
psp_core : 6.22030071870939E-03
local_psp : -5.32864886374058E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05351784326384E+00
total_energy_eV : -2.86676784364117E+01
band_energy : -1.17866898145262E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.81563843E-03 sigma(3 2)= 3.60681305E-04
sigma(2 2)= -5.38029216E-03 sigma(3 1)= -3.47253732E-04
sigma(3 3)= -5.38029216E-03 sigma(2 1)= -3.47253732E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4295E+02 GPa]
- sigma(1 1)= -1.12259940E+02 sigma(3 2)= 1.06116086E+01
- sigma(2 2)= -1.58293634E+02 sigma(3 1)= -1.02165558E+01
- sigma(3 3)= -1.58293634E+02 sigma(2 1)= -1.02165558E+01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 6/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 6, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0576673456255 -1.058E+00 7.957E-07 1.163E+00 2.356E-02 2.356E-02
ETOT 2 -1.0586695725689 -1.002E-03 6.912E-10 5.304E-03 3.396E-03 2.017E-02
ETOT 3 -1.0586712359639 -1.663E-06 7.901E-09 4.772E-05 1.529E-04 2.001E-02
ETOT 4 -1.0586712492410 -1.328E-08 6.717E-11 1.120E-08 2.168E-05 1.999E-02
ETOT 5 -1.0586712492436 -2.604E-12 9.738E-15 3.036E-12 6.130E-07 1.999E-02
ETOT 6 -1.0586712492436 -2.220E-16 5.520E-18 1.934E-15 6.214E-09 1.999E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.214E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.72718824E-03 sigma(3 2)= 3.09264953E-04
sigma(2 2)= -5.34033328E-03 sigma(3 1)= -3.69964553E-04
sigma(3 3)= -5.34033328E-03 sigma(2 1)= -3.69964553E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.220E-16, res2: 1.934E-15, residm: 5.520E-18, diffor: 6.214E-09, }
etotal : -1.05867125E+00
entropy : 0.00000000E+00
fermie : 2.92201803E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.72718824E-03, -3.69964553E-04, -3.69964553E-04, ]
- [ -3.69964553E-04, -5.34033328E-03, 3.09264953E-04, ]
- [ -3.69964553E-04, 3.09264953E-04, -5.34033328E-03, ]
pressure_GPa: 1.5110E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.6291E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.99916255E-02, 1.61443399E-02, 1.61443399E-02, ]
- [ 1.99916255E-02, -1.61443399E-02, -1.61443399E-02, ]
force_length_stats: {min: 3.03470676E-02, max: 3.03470676E-02, mean: 3.03470676E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39840369
2 2.00000 2.41108876
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.301E-19; max= 55.198E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.662908666667 0.255637000000 0.255637000000
rms dE/dt= 5.2563E-02; max dE/dt= 5.9975E-02; dE/dt below (all hartree)
1 0.059974876615 -0.048433019632 -0.048433019632
2 -0.059974876641 0.048433019606 0.048433019606
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.05238847333036 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 -0.01999162554265 0.01614433987291 0.01614433987291
2 0.01999162554265 -0.01614433987291 -0.01614433987291
frms,max,avg= 1.7520888E-02 1.9991626E-02 4.406E-12 4.274E-12 4.274E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -1.02801063196930 0.83017526514178 0.83017526514178
2 1.02801063196930 -0.83017526514178 -0.83017526514178
frms,max,avg= 9.0096019E-01 1.0280106E+00 2.266E-10 2.198E-10 2.198E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.29220 Average Vxc (hartree)= -0.45361
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43750
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 1.33743320012213E+00
hartree : 8.14007918600846E-02
xc : -7.79045322111398E-01
Ewald energy : -1.07924186771160E+00
psp_core : 6.22030071870939E-03
local_psp : -6.25438352121486E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05867124924356E+00
total_energy_eV : -2.88079097447122E+01
band_energy : -1.43446670613769E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.72718824E-03 sigma(3 2)= 3.09264953E-04
sigma(2 2)= -5.34033328E-03 sigma(3 1)= -3.69964553E-04
sigma(3 3)= -5.34033328E-03 sigma(2 1)= -3.69964553E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5110E+02 GPa]
- sigma(1 1)= -1.39078656E+02 sigma(3 2)= 9.09888753E+00
- sigma(2 2)= -1.57118003E+02 sigma(3 1)= -1.08847311E+01
- sigma(3 3)= -1.57118003E+02 sigma(2 1)= -1.08847311E+01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 7/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 7, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0597991460615 -1.060E+00 6.426E-07 1.855E+00 4.101E-03 4.101E-03
ETOT 2 -1.0614822684105 -1.683E-03 4.425E-10 7.343E-03 3.987E-03 1.146E-04
ETOT 3 -1.0614839800225 -1.712E-06 3.214E-09 1.029E-04 8.438E-05 3.023E-05
ETOT 4 -1.0614840094681 -2.945E-08 1.402E-10 2.041E-08 2.719E-05 3.034E-06
ETOT 5 -1.0614840094725 -4.397E-12 1.468E-14 6.193E-12 6.643E-07 2.370E-06
ETOT 6 -1.0614840094725 1.998E-15 8.010E-18 6.166E-15 6.970E-09 2.363E-06
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.970E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371229E-05
sigma(2 2)= -5.68214884E-03 sigma(3 1)= 9.98371230E-05
sigma(3 3)= -5.68214884E-03 sigma(2 1)= 9.98371230E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 7, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 1.998E-15, res2: 6.166E-15, residm: 8.010E-18, diffor: 6.970E-09, }
etotal : -1.06148401E+00
entropy : 0.00000000E+00
fermie : 2.60507877E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.68214884E-03, 9.98371230E-05, 9.98371230E-05, ]
- [ 9.98371230E-05, -5.68214884E-03, -9.98371229E-05, ]
- [ 9.98371230E-05, -9.98371229E-05, -5.68214884E-03, ]
pressure_GPa: 1.6717E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 7.4436E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.36279599E-06, 2.36279836E-06, 2.36279836E-06, ]
- [ 2.36279599E-06, -2.36279836E-06, -2.36279836E-06, ]
force_length_stats: {min: 4.09248544E-06, max: 4.09248544E-06, mean: 4.09248544E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39892037
2 2.00000 2.41558242
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.966E-19; max= 80.105E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.744363000000 0.255637000000 0.255637000000
rms dE/dt= 7.0884E-06; max dE/dt= 7.0884E-06; dE/dt below (all hartree)
1 0.000007088409 -0.000007088418 -0.000007088418
2 -0.000007088367 0.000007088373 0.000007088373
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.18169980355303 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 -0.00000236279599 0.00000236279836 0.00000236279836
2 0.00000236279599 -0.00000236279836 -0.00000236279836
frms,max,avg= 2.3627976E-06 2.3627984E-06 -6.946E-12 7.505E-12 7.505E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00012149984458 0.00012149996649 0.00012149996649
2 0.00012149984458 -0.00012149996649 -0.00012149996649
frms,max,avg= 1.2149993E-04 1.2149997E-04 -3.572E-10 3.859E-10 3.859E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26051 Average Vxc (hartree)= -0.44952
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44565
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 7, }
comment : Components of total free energy in Hartree
kinetic : 1.39869327659640E+00
hartree : 1.05641568135704E-01
xc : -7.93850350853778E-01
Ewald energy : -1.02549460571959E+00
psp_core : 6.22030071870939E-03
local_psp : -7.52694198349960E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06148400947252E+00
total_energy_eV : -2.88844488430087E+01
band_energy : -1.80523037240384E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371229E-05
sigma(2 2)= -5.68214884E-03 sigma(3 1)= 9.98371230E-05
sigma(3 3)= -5.68214884E-03 sigma(2 1)= 9.98371230E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6717E+02 GPa]
- sigma(1 1)= -1.67174562E+02 sigma(3 2)= -2.93730907E+00
- sigma(2 2)= -1.67174562E+02 sigma(3 1)= 2.93730908E+00
- sigma(3 3)= -1.67174562E+02 sigma(2 1)= 2.93730908E+00
------------------------------------------------------------
NUDGED ELASTIC BAND:
Moving images of the cell...
================================================================================
NUDGED ELASTIC BAND (IMPROVED TANGENT + STEEPEST-DESCENT) - TIME STEP 2
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 2, image: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0593670428237 -1.059E+00 1.015E-06 1.479E+00 1.788E-02 1.788E-02
ETOT 2 -1.0606692159717 -1.302E-03 9.284E-10 6.514E-03 5.101E-03 1.278E-02
ETOT 3 -1.0606709964736 -1.781E-06 6.410E-09 7.349E-05 1.952E-04 1.259E-02
ETOT 4 -1.0606710174263 -2.095E-08 9.233E-11 1.629E-08 3.315E-05 1.255E-02
ETOT 5 -1.0606710174302 -3.832E-12 2.315E-14 4.708E-12 6.619E-07 1.255E-02
ETOT 6 -1.0606710174302 -2.220E-15 1.683E-17 3.897E-15 9.445E-09 1.255E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 9.445E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.06994487E-03 sigma(3 2)= 1.14597872E-04
sigma(2 2)= -5.58149104E-03 sigma(3 1)= 1.67057504E-04
sigma(3 3)= -5.58149104E-03 sigma(2 1)= 1.67057504E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.220E-15, res2: 3.897E-15, residm: 1.683E-17, diffor: 9.445E-09, }
etotal : -1.06067102E+00
entropy : 0.00000000E+00
fermie : 2.74413928E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.06994487E-03, 1.67057504E-04, 1.67057504E-04, ]
- [ 1.67057504E-04, -5.58149104E-03, 1.14597872E-04, ]
- [ 1.67057504E-04, 1.14597872E-04, -5.58149104E-03, ]
pressure_GPa: 1.5920E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.3709E-01, 2.2873E-01, 2.2873E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.25536224E-02, 8.09591006E-03, 8.09591006E-03, ]
- [ -1.25536224E-02, -8.09591006E-03, -8.09591006E-03, ]
force_length_stats: {min: 1.69906137E-02, max: 1.69906137E-02, mean: 1.69906137E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40907294
2 2.00000 2.44288831
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 32.742E-19; max= 16.831E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.337091333333 0.228729766881 0.228729766881
rms dE/dt= 2.9429E-02; max dE/dt= 3.7661E-02; dE/dt below (all hartree)
1 -0.037660867109 -0.024287730129 -0.024287730129
2 0.037660867190 0.024287730258 0.024287730258
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.53514315243964 0.36311573867819 0.36311573867819
cartesian forces (hartree/bohr) at end:
1 0.01255362238328 0.00809591006451 0.00809591006451
2 -0.01255362238328 -0.00809591006451 -0.00809591006451
frms,max,avg= 9.8095354E-03 1.2553622E-02 -1.349E-11 -2.158E-11 -2.158E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.64553316348459 0.41630839893555 0.41630839893555
2 -0.64553316348459 -0.41630839893555 -0.41630839893555
frms,max,avg= 5.0442655E-01 6.4553316E-01 -6.937E-10 -1.110E-09 -1.110E-09 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.27441 Average Vxc (hartree)= -0.45135
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44157
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.36889528137450E+00
hartree : 9.43098193420870E-02
xc : -7.86889944218133E-01
Ewald energy : -1.04955819022989E+00
psp_core : 6.22030071870939E-03
local_psp : -6.93648284417441E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06067101743017E+00
total_energy_eV : -2.88623262044692E+01
band_energy : -1.64740561819415E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.06994487E-03 sigma(3 2)= 1.14597872E-04
sigma(2 2)= -5.58149104E-03 sigma(3 1)= 1.67057504E-04
sigma(3 3)= -5.58149104E-03 sigma(2 1)= 1.67057504E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5920E+02 GPa]
- sigma(1 1)= -1.49162903E+02 sigma(3 2)= 3.37158523E+00
- sigma(2 2)= -1.64213108E+02 sigma(3 1)= 4.91500063E+00
- sigma(3 3)= -1.64213108E+02 sigma(2 1)= 4.91500063E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 2, image: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0560289422859 -1.056E+00 2.509E-06 8.534E-01 2.149E-02 2.149E-02
ETOT 2 -1.0566880454524 -6.591E-04 4.584E-10 5.672E-03 3.448E-03 1.804E-02
ETOT 3 -1.0566903211253 -2.276E-06 1.001E-08 2.767E-05 1.769E-04 1.787E-02
ETOT 4 -1.0566903286987 -7.573E-09 3.362E-11 1.426E-08 1.348E-05 1.785E-02
ETOT 5 -1.0566903287030 -4.229E-12 2.382E-14 2.949E-12 6.473E-07 1.785E-02
ETOT 6 -1.0566903287030 1.332E-15 4.258E-18 1.054E-15 9.477E-09 1.785E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 9.477E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.98366525E-03 sigma(3 2)= 2.55173529E-04
sigma(2 2)= -5.58291593E-03 sigma(3 1)= 3.03460461E-04
sigma(3 3)= -5.58291593E-03 sigma(2 1)= 3.03460461E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 1.332E-15, res2: 1.054E-15, residm: 4.258E-18, diffor: 9.477E-09, }
etotal : -1.05669033E+00
entropy : 0.00000000E+00
fermie : 2.97064314E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.98366525E-03, 3.03460461E-04, 3.03460461E-04, ]
- [ 3.03460461E-04, -5.58291593E-03, 2.55173529E-04, ]
- [ 3.03460461E-04, 2.55173529E-04, -5.58291593E-03, ]
pressure_GPa: 1.4857E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.1855E-01, 2.2425E-01, 2.2425E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.78525854E-02, 1.45777121E-02, 1.45777121E-02, ]
- [ -1.78525854E-02, -1.45777121E-02, -1.45777121E-02, ]
force_length_stats: {min: 2.72714903E-02, max: 2.72714903E-02, mean: 2.72714903E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42235740
2 2.00000 2.45540959
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.437E-19; max= 42.578E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.418545666667 0.224247673248 0.224247673248
rms dE/dt= 4.7236E-02; max dE/dt= 5.3558E-02; dE/dt below (all hartree)
1 -0.053557756069 -0.043733136298 -0.043733136298
2 0.053557756110 0.043733136414 0.043733136414
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.66445448266232 0.35600027328595 0.35600027328595
cartesian forces (hartree/bohr) at end:
1 0.01785258536331 0.01457771211865 0.01457771211865
2 -0.01785258536331 -0.01457771211865 -0.01457771211865
frms,max,avg= 1.5745202E-02 1.7852585E-02 -6.841E-12 -1.924E-11 -1.924E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.91801677269671 0.74961603376314 0.74961603376314
2 -0.91801677269671 -0.74961603376314 -0.74961603376314
frms,max,avg= 8.0965079E-01 9.1801677E-01 -3.518E-10 -9.895E-10 -9.895E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.29706 Average Vxc (hartree)= -0.45465
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43664
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.31777393645381E+00
hartree : 7.42895398941400E-02
xc : -7.74552958641730E-01
Ewald energy : -1.08865265588167E+00
psp_core : 6.22030071870939E-03
local_psp : -5.91768491246231E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05669032870297E+00
total_energy_eV : -2.87540061554862E+01
band_energy : -1.37720625905296E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.98366525E-03 sigma(3 2)= 2.55173529E-04
sigma(2 2)= -5.58291593E-03 sigma(3 1)= 3.03460461E-04
sigma(3 3)= -5.58291593E-03 sigma(2 1)= 3.03460461E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4857E+02 GPa]
- sigma(1 1)= -1.17203458E+02 sigma(3 2)= 7.50746316E+00
- sigma(2 2)= -1.64255030E+02 sigma(3 1)= 8.92811351E+00
- sigma(3 3)= -1.64255030E+02 sigma(2 1)= 8.92811351E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 2, image: 4, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0537562614436 -1.054E+00 2.980E-06 5.958E-01 1.421E-02 1.421E-02
ETOT 2 -1.0541444075591 -3.881E-04 3.350E-10 5.600E-03 8.664E-04 1.507E-02
ETOT 3 -1.0541470779924 -2.670E-06 1.241E-08 9.255E-06 6.338E-05 1.513E-02
ETOT 4 -1.0541470800375 -2.045E-09 1.167E-11 3.367E-09 2.296E-06 1.513E-02
ETOT 5 -1.0541470800382 -6.979E-13 1.329E-15 1.640E-12 4.445E-07 1.513E-02
ETOT 6 -1.0541470800382 -1.332E-15 3.123E-18 2.042E-15 5.418E-09 1.513E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 5.418E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.53050033E-03 sigma(3 2)= 2.62225763E-04
sigma(2 2)= -5.63458335E-03 sigma(3 1)= -3.21158798E-13
sigma(3 3)= -5.63458335E-03 sigma(2 1)= -3.21158798E-13
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.332E-15, res2: 2.042E-15, residm: 3.123E-18, diffor: 5.418E-09, }
etotal : -1.05414708E+00
entropy : 0.00000000E+00
fermie : 3.03095497E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.53050033E-03, -3.21158798E-13, -3.21158798E-13, ]
- [ -3.21158798E-13, -5.63458335E-03, 2.62225763E-04, ]
- [ -3.21158798E-13, 2.62225763E-04, -5.63458335E-03, ]
pressure_GPa: 1.4514E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.0000E-01, 2.2506E-01, 2.2506E-01, H]
cartesian_forces: # hartree/bohr
- [ -7.61477044E-12, 1.51322142E-02, 1.51322142E-02, ]
- [ 7.61477044E-12, -1.51322142E-02, -1.51322142E-02, ]
force_length_stats: {min: 2.14001825E-02, max: 2.14001825E-02, mean: 2.14001825E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42663768
2 2.00000 2.46261529
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.783E-19; max= 31.230E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.225064029558 0.225064029558
rms dE/dt= 3.7066E-02; max dE/dt= 4.5397E-02; dE/dt below (all hartree)
1 0.000000000024 -0.045396642408 -0.045396642408
2 -0.000000000022 0.045396642494 0.045396642494
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.79376581288500 0.35729626474667 0.35729626474667
cartesian forces (hartree/bohr) at end:
1 -0.00000000000761 0.01513221415032 0.01513221415032
2 0.00000000000761 -0.01513221415032 -0.01513221415032
frms,max,avg= 1.2355401E-02 1.5132214E-02 -3.226E-13 -1.425E-11 -1.425E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000039157 0.77812967227616 0.77812967227616
2 0.00000000039157 -0.77812967227616 -0.77812967227616
frms,max,avg= 6.3534022E-01 7.7812967E-01 -1.659E-11 -7.327E-10 -7.327E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.30310 Average Vxc (hartree)= -0.45611
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43489
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.29616429036927E+00
hartree : 6.55884905040164E-02
xc : -7.69172126348216E-01
Ewald energy : -1.10433821343838E+00
psp_core : 6.22030071870939E-03
local_psp : -5.48609821843625E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05414708003823E+00
total_energy_eV : -2.86848008398184E+01
band_energy : -1.26463898239326E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.53050033E-03 sigma(3 2)= 2.62225763E-04
sigma(2 2)= -5.63458335E-03 sigma(3 1)= -3.21158798E-13
sigma(3 3)= -5.63458335E-03 sigma(2 1)= -3.21158798E-13
-Cartesian components of stress tensor (GPa) [Pressure= 1.4514E+02 GPa]
- sigma(1 1)= -1.03870888E+02 sigma(3 2)= 7.71494701E+00
- sigma(2 2)= -1.65775138E+02 sigma(3 1)= -9.44881645E-09
- sigma(3 3)= -1.65775138E+02 sigma(2 1)= -9.44881645E-09
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 2, image: 5, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0560292598671 -1.056E+00 2.053E-06 8.533E-01 2.148E-02 2.148E-02
ETOT 2 -1.0566880442912 -6.588E-04 4.577E-10 5.674E-03 3.438E-03 1.804E-02
ETOT 3 -1.0566903211335 -2.277E-06 1.001E-08 2.765E-05 1.771E-04 1.787E-02
ETOT 4 -1.0566903286989 -7.565E-09 3.365E-11 1.424E-08 1.348E-05 1.785E-02
ETOT 5 -1.0566903287031 -4.221E-12 2.380E-14 2.941E-12 6.474E-07 1.785E-02
ETOT 6 -1.0566903287031 2.887E-15 4.263E-18 1.043E-15 9.449E-09 1.785E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 9.449E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.98366525E-03 sigma(3 2)= 2.55173529E-04
sigma(2 2)= -5.58291593E-03 sigma(3 1)= -3.03460462E-04
sigma(3 3)= -5.58291593E-03 sigma(2 1)= -3.03460462E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 2.887E-15, res2: 1.043E-15, residm: 4.263E-18, diffor: 9.449E-09, }
etotal : -1.05669033E+00
entropy : 0.00000000E+00
fermie : 2.97064314E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.98366525E-03, -3.03460462E-04, -3.03460462E-04, ]
- [ -3.03460462E-04, -5.58291593E-03, 2.55173529E-04, ]
- [ -3.03460462E-04, 2.55173529E-04, -5.58291593E-03, ]
pressure_GPa: 1.4857E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.8145E-01, 2.2425E-01, 2.2425E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.78525854E-02, 1.45777121E-02, 1.45777121E-02, ]
- [ 1.78525854E-02, -1.45777121E-02, -1.45777121E-02, ]
force_length_stats: {min: 2.72714903E-02, max: 2.72714903E-02, mean: 2.72714903E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42235740
2 2.00000 2.45540959
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.760E-19; max= 42.631E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.581454333333 0.224247673246 0.224247673246
rms dE/dt= 4.7236E-02; max dE/dt= 5.3558E-02; dE/dt below (all hartree)
1 0.053557756118 -0.043733136320 -0.043733136320
2 -0.053557756113 0.043733136395 0.043733136395
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.92307714310768 0.35600027328345 0.35600027328345
cartesian forces (hartree/bohr) at end:
1 -0.01785258537184 0.01457771211918 0.01457771211918
2 0.01785258537184 -0.01457771211918 -0.01457771211918
frms,max,avg= 1.5745202E-02 1.7852585E-02 -8.600E-13 -1.248E-11 -1.248E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.91801677313545 0.74961603379035 0.74961603379035
2 0.91801677313545 -0.74961603379035 -0.74961603379035
frms,max,avg= 8.0965079E-01 9.1801677E-01 -4.422E-11 -6.416E-10 -6.416E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.29706 Average Vxc (hartree)= -0.45465
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43719
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.31777393646514E+00
hartree : 7.42895398979330E-02
xc : -7.74552958644179E-01
Ewald energy : -1.08865265588032E+00
psp_core : 6.22030071870939E-03
local_psp : -5.91768491260392E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05669032870310E+00
total_energy_eV : -2.87540061554897E+01
band_energy : -1.37720625931465E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.98366525E-03 sigma(3 2)= 2.55173529E-04
sigma(2 2)= -5.58291593E-03 sigma(3 1)= -3.03460462E-04
sigma(3 3)= -5.58291593E-03 sigma(2 1)= -3.03460462E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4857E+02 GPa]
- sigma(1 1)= -1.17203458E+02 sigma(3 2)= 7.50746316E+00
- sigma(2 2)= -1.64255030E+02 sigma(3 1)= -8.92811352E+00
- sigma(3 3)= -1.64255030E+02 sigma(2 1)= -8.92811352E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 6/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 2, image: 6, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0593674506680 -1.059E+00 8.055E-07 1.479E+00 1.788E-02 1.788E-02
ETOT 2 -1.0606692152573 -1.302E-03 9.270E-10 6.515E-03 5.093E-03 1.278E-02
ETOT 3 -1.0606709964865 -1.781E-06 6.403E-09 7.347E-05 1.953E-04 1.259E-02
ETOT 4 -1.0606710174264 -2.094E-08 9.225E-11 1.628E-08 3.314E-05 1.255E-02
ETOT 5 -1.0606710174303 -3.830E-12 2.315E-14 4.705E-12 6.617E-07 1.255E-02
ETOT 6 -1.0606710174303 -1.332E-15 1.683E-17 3.887E-15 9.442E-09 1.255E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 9.442E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.06994487E-03 sigma(3 2)= 1.14597872E-04
sigma(2 2)= -5.58149104E-03 sigma(3 1)= -1.67057504E-04
sigma(3 3)= -5.58149104E-03 sigma(2 1)= -1.67057504E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.332E-15, res2: 3.887E-15, residm: 1.683E-17, diffor: 9.442E-09, }
etotal : -1.06067102E+00
entropy : 0.00000000E+00
fermie : 2.74413928E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.06994487E-03, -1.67057504E-04, -1.67057504E-04, ]
- [ -1.67057504E-04, -5.58149104E-03, 1.14597872E-04, ]
- [ -1.67057504E-04, 1.14597872E-04, -5.58149104E-03, ]
pressure_GPa: 1.5920E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.6291E-01, 2.2873E-01, 2.2873E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.25536224E-02, 8.09591006E-03, 8.09591006E-03, ]
- [ 1.25536224E-02, -8.09591006E-03, -8.09591006E-03, ]
force_length_stats: {min: 1.69906137E-02, max: 1.69906137E-02, mean: 1.69906137E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40907294
2 2.00000 2.44288831
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 32.677E-19; max= 16.829E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.662908666667 0.228729766878 0.228729766878
rms dE/dt= 2.9429E-02; max dE/dt= 3.7661E-02; dE/dt below (all hartree)
1 0.037660867128 -0.024287730143 -0.024287730143
2 -0.037660867174 0.024287730240 0.024287730240
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.05238847333036 0.36311573867458 0.36311573867458
cartesian forces (hartree/bohr) at end:
1 -0.01255362238377 0.00809591006384 0.00809591006384
2 0.01255362238377 -0.00809591006384 -0.00809591006384
frms,max,avg= 9.8095354E-03 1.2553622E-02 7.616E-12 -1.630E-11 -1.630E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.64553316350955 0.41630839890123 0.41630839890123
2 0.64553316350955 -0.41630839890123 -0.41630839890123
frms,max,avg= 5.0442655E-01 6.4553316E-01 3.916E-10 -8.383E-10 -8.383E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.27441 Average Vxc (hartree)= -0.45135
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44251
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 1.36889528137384E+00
hartree : 9.43098193420924E-02
xc : -7.86889944218092E-01
Ewald energy : -1.04955819022724E+00
psp_core : 6.22030071870939E-03
local_psp : -6.93648284419592E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06067101743028E+00
total_energy_eV : -2.88623262044721E+01
band_energy : -1.64740561810339E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.06994487E-03 sigma(3 2)= 1.14597872E-04
sigma(2 2)= -5.58149104E-03 sigma(3 1)= -1.67057504E-04
sigma(3 3)= -5.58149104E-03 sigma(2 1)= -1.67057504E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5920E+02 GPa]
- sigma(1 1)= -1.49162903E+02 sigma(3 2)= 3.37158523E+00
- sigma(2 2)= -1.64213108E+02 sigma(3 1)= -4.91500063E+00
- sigma(3 3)= -1.64213108E+02 sigma(2 1)= -4.91500063E+00
------------------------------------------------------------
NUDGED ELASTIC BAND:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 2.686E-03 Hartree
Moving images of the cell...
================================================================================
NUDGED ELASTIC BAND (IMPROVED TANGENT + STEEPEST-DESCENT) - TIME STEP 3
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 3, image: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0596710061071 -1.060E+00 8.736E-07 1.729E+00 1.020E-02 1.020E-02
ETOT 2 -1.0612167930020 -1.546E-03 9.692E-10 7.396E-03 6.144E-03 4.053E-03
ETOT 3 -1.0612186481266 -1.855E-06 6.131E-09 9.607E-05 2.083E-04 3.845E-03
ETOT 4 -1.0612186758548 -2.773E-08 1.285E-10 2.020E-08 4.073E-05 3.804E-03
ETOT 5 -1.0612186758594 -4.617E-12 2.176E-14 5.812E-12 7.011E-07 3.804E-03
ETOT 6 -1.0612186758594 -3.109E-15 1.486E-17 4.841E-15 1.013E-08 3.804E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.013E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.46759587E-03 sigma(3 2)= -4.23546852E-05
sigma(2 2)= -5.72161173E-03 sigma(3 1)= -3.67363702E-05
sigma(3 3)= -5.72161173E-03 sigma(2 1)= -3.67363702E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -3.109E-15, res2: 4.841E-15, residm: 1.486E-17, diffor: 1.013E-08, }
etotal : -1.06121868E+00
entropy : 0.00000000E+00
fermie : 2.61849583E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.46759587E-03, -3.67363702E-05, -3.67363702E-05, ]
- [ -3.67363702E-05, -5.72161173E-03, -4.23546852E-05, ]
- [ -3.67363702E-05, -4.23546852E-05, -5.72161173E-03, ]
pressure_GPa: 1.6584E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.3140E-01, 2.1440E-01, 2.1440E-01, H]
cartesian_forces: # hartree/bohr
- [ 3.80356278E-03, 9.65833915E-04, 9.65833915E-04, ]
- [ -3.80356278E-03, -9.65833915E-04, -9.65833915E-04, ]
force_length_stats: {min: 4.04138097E-03, max: 4.04138097E-03, mean: 4.04138097E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41238341
2 2.00000 2.45169945
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.217E-19; max= 14.857E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.331399829319 0.214398473771 0.214398473771
rms dE/dt= 6.9999E-03; max dE/dt= 1.1411E-02; dE/dt below (all hartree)
1 -0.011410688334 -0.002897501692 -0.002897501692
2 0.011410688359 0.002897501796 0.002897501796
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.52610770981790 0.34036435762804 0.34036435762804
cartesian forces (hartree/bohr) at end:
1 0.00380356278212 0.00096583391458 0.00096583391458
2 -0.00380356278212 -0.00096583391458 -0.00096583391458
frms,max,avg= 2.3332924E-03 3.8035628E-03 -4.219E-12 -1.732E-11 -1.732E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.19558704573774 0.04966517258870 0.04966517258870
2 -0.19558704573774 -0.04966517258870 -0.04966517258870
frms,max,avg= 1.1998271E-01 1.9558705E-01 -2.169E-10 -8.909E-10 -8.909E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26185 Average Vxc (hartree)= -0.44979
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44506
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 3, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.39185986509095E+00
hartree : 1.03411565815375E-01
xc : -7.92423551557511E-01
Ewald energy : -1.02793772271743E+00
psp_core : 6.22030071870939E-03
local_psp : -7.42349133209498E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06121867585940E+00
total_energy_eV : -2.88772287482111E+01
band_energy : -1.79584793829814E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.46759587E-03 sigma(3 2)= -4.23546852E-05
sigma(2 2)= -5.72161173E-03 sigma(3 1)= -3.67363702E-05
sigma(3 3)= -5.72161173E-03 sigma(2 1)= -3.67363702E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6584E+02 GPa]
- sigma(1 1)= -1.60862197E+02 sigma(3 2)= -1.24611765E+00
- sigma(2 2)= -1.68335601E+02 sigma(3 1)= -1.08082114E+00
- sigma(3 3)= -1.68335601E+02 sigma(2 1)= -1.08082114E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 3, image: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0576842855686 -1.058E+00 2.369E-06 1.009E+00 2.054E-02 2.054E-02
ETOT 2 -1.0584721385619 -7.879E-04 5.056E-10 6.705E-03 4.439E-03 1.610E-02
ETOT 3 -1.0584746757833 -2.537E-06 9.664E-09 3.835E-05 2.071E-04 1.589E-02
ETOT 4 -1.0584746863354 -1.055E-08 1.074E-10 2.033E-08 1.770E-05 1.587E-02
ETOT 5 -1.0584746863416 -6.152E-12 5.047E-14 4.264E-12 6.771E-07 1.587E-02
ETOT 6 -1.0584746863416 -3.553E-15 1.293E-17 1.860E-15 1.170E-08 1.587E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.170E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.22453688E-03 sigma(3 2)= 1.58444463E-04
sigma(2 2)= -5.70023475E-03 sigma(3 1)= 2.35384420E-04
sigma(3 3)= -5.70023475E-03 sigma(2 1)= 2.35384420E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -3.553E-15, res2: 1.860E-15, residm: 1.293E-17, diffor: 1.170E-08, }
etotal : -1.05847469E+00
entropy : 0.00000000E+00
fermie : 2.84558082E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.22453688E-03, 2.35384420E-04, 2.35384420E-04, ]
- [ 2.35384420E-04, -5.70023475E-03, 1.58444463E-04, ]
- [ 2.35384420E-04, 1.58444463E-04, -5.70023475E-03, ]
pressure_GPa: 1.5323E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.1891E-01, 2.0025E-01, 2.0025E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.58722081E-02, 1.03538063E-02, 1.03538063E-02, ]
- [ -1.58722081E-02, -1.03538063E-02, -1.03538063E-02, ]
force_length_stats: {min: 2.15946660E-02, max: 2.15946660E-02, mean: 2.15946660E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.43746389
2 2.00000 2.46787155
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 31.586E-19; max= 12.933E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.418907571202 0.200253318832 0.200253318832
rms dE/dt= 3.7403E-02; max dE/dt= 4.7617E-02; dE/dt below (all hartree)
1 -0.047616624147 -0.031061418926 -0.031061418926
2 0.047616624183 0.031061418978 0.031061418978
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.66502901755742 0.31790847681164 0.31790847681164
cartesian forces (hartree/bohr) at end:
1 0.01587220805502 0.01035380631740 0.01035380631740
2 -0.01587220805502 -0.01035380631740 -0.01035380631740
frms,max,avg= 1.2467686E-02 1.5872208E-02 -5.912E-12 -8.679E-12 -8.679E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.81618168560514 0.53241408273357 0.53241408273357
2 -0.81618168560514 -0.53241408273357 -0.53241408273357
frms,max,avg= 6.4111415E-01 8.1618169E-01 -3.040E-10 -4.463E-10 -4.463E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.28456 Average Vxc (hartree)= -0.45303
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44059
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 3, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.33789058552795E+00
hartree : 8.29981677582806E-02
xc : -7.79823874787491E-01
Ewald energy : -1.06767922128913E+00
psp_core : 6.22030071870939E-03
local_psp : -6.38080644269918E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05847468634160E+00
total_energy_eV : -2.88025609961343E+01
band_energy : -1.53461513710764E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.22453688E-03 sigma(3 2)= 1.58444463E-04
sigma(2 2)= -5.70023475E-03 sigma(3 1)= 2.35384420E-04
sigma(3 3)= -5.70023475E-03 sigma(2 1)= 2.35384420E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5323E+02 GPa]
- sigma(1 1)= -1.24290145E+02 sigma(3 2)= 4.66159626E+00
- sigma(2 2)= -1.67706668E+02 sigma(3 1)= 6.92524756E+00
- sigma(3 3)= -1.67706668E+02 sigma(2 1)= 6.92524756E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 3, image: 4, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0557385397279 -1.056E+00 2.914E-06 6.979E-01 1.091E-02 1.091E-02
ETOT 2 -1.0561897895445 -4.512E-04 1.052E-10 6.734E-03 8.692E-04 1.178E-02
ETOT 3 -1.0561928895154 -3.100E-06 1.206E-08 1.195E-05 6.026E-05 1.184E-02
ETOT 4 -1.0561928920191 -2.504E-09 1.461E-11 4.296E-09 2.807E-06 1.183E-02
ETOT 5 -1.0561928920200 -8.247E-13 1.500E-15 2.001E-12 4.711E-07 1.183E-02
ETOT 6 -1.0561928920200 1.998E-15 3.825E-18 2.582E-15 5.072E-09 1.183E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 5.072E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.68115861E-03 sigma(3 2)= 1.84794259E-04
sigma(2 2)= -5.74995049E-03 sigma(3 1)= -2.20192544E-13
sigma(3 3)= -5.74995049E-03 sigma(2 1)= -2.20192544E-13
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 1.998E-15, res2: 2.582E-15, residm: 3.825E-18, diffor: 5.072E-09, }
etotal : -1.05619289E+00
entropy : 0.00000000E+00
fermie : 2.91696585E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.68115861E-03, -2.20192544E-13, -2.20192544E-13, ]
- [ -2.20192544E-13, -5.74995049E-03, 1.84794259E-04, ]
- [ -2.20192544E-13, 1.84794259E-04, -5.74995049E-03, ]
pressure_GPa: 1.4888E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.0000E-01, 1.9984E-01, 1.9984E-01, H]
cartesian_forces: # hartree/bohr
- [ -4.95672320E-12, 1.18335284E-02, 1.18335284E-02, ]
- [ 4.95672320E-12, -1.18335284E-02, -1.18335284E-02, ]
force_length_stats: {min: 1.67351363E-02, max: 1.67351363E-02, mean: 1.67351363E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.44595974
2 2.00000 2.47680150
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 14.005E-19; max= 38.250E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.199843672641 0.199843672641
rms dE/dt= 2.8986E-02; max dE/dt= 3.5501E-02; dE/dt below (all hartree)
1 0.000000000015 -0.035500585076 -0.035500585076
2 -0.000000000014 0.035500585164 0.035500585164
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.79376581288427 0.31725815052740 0.31725815052740
cartesian forces (hartree/bohr) at end:
1 -0.00000000000496 0.01183352837334 0.01183352837334
2 0.00000000000496 -0.01183352837334 -0.01183352837334
frms,max,avg= 9.6620355E-03 1.1833528E-02 -1.799E-13 -1.472E-11 -1.472E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000025488 0.60850444380099 0.60850444380099
2 0.00000000025488 -0.60850444380099 -0.60850444380099
frms,max,avg= 4.9684180E-01 6.0850444E-01 -9.253E-12 -7.570E-10 -7.570E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.29170 Average Vxc (hartree)= -0.45457
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43875
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 3, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.31365653348761E+00
hartree : 7.35437898068469E-02
xc : -7.73975224084522E-01
Ewald energy : -1.08490629211262E+00
psp_core : 6.22030071870939E-03
local_psp : -5.90731999835974E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05619289201995E+00
total_energy_eV : -2.87404702149585E+01
band_energy : -1.41527084632256E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.68115861E-03 sigma(3 2)= 1.84794259E-04
sigma(2 2)= -5.74995049E-03 sigma(3 1)= -2.20192544E-13
sigma(3 3)= -5.74995049E-03 sigma(2 1)= -2.20192544E-13
-Cartesian components of stress tensor (GPa) [Pressure= 1.4888E+02 GPa]
- sigma(1 1)= -1.08303407E+02 sigma(3 2)= 5.43683388E+00
- sigma(2 2)= -1.69169355E+02 sigma(3 1)= -6.47828721E-09
- sigma(3 3)= -1.69169355E+02 sigma(2 1)= -6.47828721E-09
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 3, image: 5, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0576846277927 -1.058E+00 2.204E-06 1.009E+00 2.052E-02 2.052E-02
ETOT 2 -1.0584721375620 -7.875E-04 5.025E-10 6.707E-03 4.428E-03 1.610E-02
ETOT 3 -1.0584746757940 -2.538E-06 9.668E-09 3.832E-05 2.073E-04 1.589E-02
ETOT 4 -1.0584746863355 -1.054E-08 1.075E-10 2.030E-08 1.770E-05 1.587E-02
ETOT 5 -1.0584746863416 -6.147E-12 5.075E-14 4.253E-12 6.770E-07 1.587E-02
ETOT 6 -1.0584746863416 1.998E-15 1.288E-17 1.843E-15 1.168E-08 1.587E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.168E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.22453688E-03 sigma(3 2)= 1.58444463E-04
sigma(2 2)= -5.70023475E-03 sigma(3 1)= -2.35384420E-04
sigma(3 3)= -5.70023475E-03 sigma(2 1)= -2.35384420E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 1.998E-15, res2: 1.843E-15, residm: 1.288E-17, diffor: 1.168E-08, }
etotal : -1.05847469E+00
entropy : 0.00000000E+00
fermie : 2.84558082E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.22453688E-03, -2.35384420E-04, -2.35384420E-04, ]
- [ -2.35384420E-04, -5.70023475E-03, 1.58444463E-04, ]
- [ -2.35384420E-04, 1.58444463E-04, -5.70023475E-03, ]
pressure_GPa: 1.5323E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.8109E-01, 2.0025E-01, 2.0025E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.58722081E-02, 1.03538063E-02, 1.03538063E-02, ]
- [ 1.58722081E-02, -1.03538063E-02, -1.03538063E-02, ]
force_length_stats: {min: 2.15946660E-02, max: 2.15946660E-02, mean: 2.15946660E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.43746389
2 2.00000 2.46787155
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 31.294E-19; max= 12.883E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.581092428797 0.200253318831 0.200253318831
rms dE/dt= 3.7403E-02; max dE/dt= 4.7617E-02; dE/dt below (all hartree)
1 0.047616624163 -0.031061418934 -0.031061418934
2 -0.047616624174 0.031061418971 0.031061418971
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.92250260821102 0.31790847680890 0.31790847680890
cartesian forces (hartree/bohr) at end:
1 -0.01587220805617 0.01035380631758 0.01035380631758
2 0.01587220805617 -0.01035380631758 -0.01035380631758
frms,max,avg= 1.2467686E-02 1.5872208E-02 1.753E-12 -6.088E-12 -6.088E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.81618168566440 0.53241408274281 0.53241408274281
2 0.81618168566440 -0.53241408274281 -0.53241408274281
frms,max,avg= 6.4111415E-01 8.1618169E-01 9.015E-11 -3.131E-10 -3.131E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.28456 Average Vxc (hartree)= -0.45303
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44114
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 3, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.33789058553353E+00
hartree : 8.29981677602678E-02
xc : -7.79823874788751E-01
Ewald energy : -1.06767922128800E+00
psp_core : 6.22030071870939E-03
local_psp : -6.38080644277402E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05847468634164E+00
total_energy_eV : -2.88025609961356E+01
band_energy : -1.53461513726155E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.22453688E-03 sigma(3 2)= 1.58444463E-04
sigma(2 2)= -5.70023475E-03 sigma(3 1)= -2.35384420E-04
sigma(3 3)= -5.70023475E-03 sigma(2 1)= -2.35384420E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5323E+02 GPa]
- sigma(1 1)= -1.24290145E+02 sigma(3 2)= 4.66159626E+00
- sigma(2 2)= -1.67706668E+02 sigma(3 1)= -6.92524757E+00
- sigma(3 3)= -1.67706668E+02 sigma(2 1)= -6.92524757E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 6/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 3, image: 6, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0596715084637 -1.060E+00 7.076E-07 1.728E+00 1.019E-02 1.019E-02
ETOT 2 -1.0612167923711 -1.545E-03 9.681E-10 7.397E-03 6.136E-03 4.053E-03
ETOT 3 -1.0612186481424 -1.856E-06 6.125E-09 9.603E-05 2.084E-04 3.845E-03
ETOT 4 -1.0612186758548 -2.771E-08 1.284E-10 2.020E-08 4.072E-05 3.804E-03
ETOT 5 -1.0612186758594 -4.615E-12 2.168E-14 5.815E-12 7.008E-07 3.804E-03
ETOT 6 -1.0612186758594 4.885E-15 1.494E-17 4.846E-15 1.014E-08 3.804E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.014E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.46759587E-03 sigma(3 2)= -4.23546853E-05
sigma(2 2)= -5.72161173E-03 sigma(3 1)= 3.67363704E-05
sigma(3 3)= -5.72161173E-03 sigma(2 1)= 3.67363704E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 4.885E-15, res2: 4.846E-15, residm: 1.494E-17, diffor: 1.014E-08, }
etotal : -1.06121868E+00
entropy : 0.00000000E+00
fermie : 2.61849583E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.46759587E-03, 3.67363704E-05, 3.67363704E-05, ]
- [ 3.67363704E-05, -5.72161173E-03, -4.23546853E-05, ]
- [ 3.67363704E-05, -4.23546853E-05, -5.72161173E-03, ]
pressure_GPa: 1.6584E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.6860E-01, 2.1440E-01, 2.1440E-01, H]
cartesian_forces: # hartree/bohr
- [ -3.80356278E-03, 9.65833913E-04, 9.65833913E-04, ]
- [ 3.80356278E-03, -9.65833913E-04, -9.65833913E-04, ]
force_length_stats: {min: 4.04138097E-03, max: 4.04138097E-03, mean: 4.04138097E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41238341
2 2.00000 2.45169945
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.404E-19; max= 14.937E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.668600170682 0.214398473770 0.214398473770
rms dE/dt= 6.9999E-03; max dE/dt= 1.1411E-02; dE/dt below (all hartree)
1 0.011410688328 -0.002897501686 -0.002897501686
2 -0.011410688351 0.002897501792 0.002897501792
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.06142391595263 0.34036435762636 0.34036435762636
cartesian forces (hartree/bohr) at end:
1 -0.00380356277985 0.00096583391295 0.00096583391295
2 0.00380356277985 -0.00096583391295 -0.00096583391295
frms,max,avg= 2.3332924E-03 3.8035628E-03 3.756E-12 -1.759E-11 -1.759E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.19558704562106 0.04966517250490 0.04966517250490
2 0.19558704562106 -0.04966517250490 -0.04966517250490
frms,max,avg= 1.1998271E-01 1.9558705E-01 1.932E-10 -9.045E-10 -9.045E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26185 Average Vxc (hartree)= -0.44979
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44601
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 3, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 1.39185986508402E+00
hartree : 1.03411565813215E-01
xc : -7.92423551556113E-01
Ewald energy : -1.02793772271583E+00
psp_core : 6.22030071870939E-03
local_psp : -7.42349133203406E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06121867585940E+00
total_energy_eV : -2.88772287482111E+01
band_energy : -1.79584793802766E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.46759587E-03 sigma(3 2)= -4.23546853E-05
sigma(2 2)= -5.72161173E-03 sigma(3 1)= 3.67363704E-05
sigma(3 3)= -5.72161173E-03 sigma(2 1)= 3.67363704E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6584E+02 GPa]
- sigma(1 1)= -1.60862197E+02 sigma(3 2)= -1.24611765E+00
- sigma(2 2)= -1.68335601E+02 sigma(3 1)= 1.08082115E+00
- sigma(3 3)= -1.68335601E+02 sigma(2 1)= 1.08082115E+00
------------------------------------------------------------
NUDGED ELASTIC BAND:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 1.342E-03 Hartree
Moving images of the cell...
================================================================================
NUDGED ELASTIC BAND (IMPROVED TANGENT + STEEPEST-DESCENT) - TIME STEP 4
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 4, image: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0596254214290 -1.060E+00 8.182E-07 1.800E+00 7.564E-03 7.564E-03
ETOT 2 -1.0612425520785 -1.617E-03 9.779E-10 7.616E-03 6.359E-03 1.205E-03
ETOT 3 -1.0612444186353 -1.867E-06 5.622E-09 1.026E-04 2.070E-04 1.074E-03
ETOT 4 -1.0612444482791 -2.964E-08 1.389E-10 2.119E-08 4.228E-05 1.092E-03
ETOT 5 -1.0612444482838 -4.752E-12 2.246E-14 6.054E-12 7.127E-07 1.092E-03
ETOT 6 -1.0612444482838 -6.661E-16 1.264E-17 5.082E-15 1.002E-08 1.092E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.002E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.59030667E-03 sigma(3 2)= -8.66646797E-05
sigma(2 2)= -5.75515540E-03 sigma(3 1)= -9.91320535E-05
sigma(3 3)= -5.75515540E-03 sigma(2 1)= -9.91320535E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 4, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -6.661E-16, res2: 5.082E-15, residm: 1.264E-17, diffor: 1.002E-08, }
etotal : -1.06124445E+00
entropy : 0.00000000E+00
fermie : 2.58671726E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.59030667E-03, -9.91320535E-05, -9.91320535E-05, ]
- [ -9.91320535E-05, -5.75515540E-03, -8.66646797E-05, ]
- [ -9.91320535E-05, -8.66646797E-05, -5.75515540E-03, ]
pressure_GPa: 1.6771E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.2774E-01, 2.1236E-01, 2.1236E-01, H]
cartesian_forces: # hartree/bohr
- [ 9.54795415E-04, -1.09235125E-03, -1.09235125E-03, ]
- [ -9.54795415E-04, 1.09235125E-03, 1.09235125E-03, ]
force_length_stats: {min: 1.81606629E-03, max: 1.81606629E-03, mean: 1.81606629E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41209298
2 2.00000 2.45518071
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 31.646E-19; max= 12.637E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.327741577877 0.212355378166 0.212355378166
rms dE/dt= 3.1455E-03; max dE/dt= 3.2771E-03; dE/dt below (all hartree)
1 -0.002864386248 0.003277053791 0.003277053791
2 0.002864386239 -0.003277053694 -0.003277053694
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.52030011995999 0.33712087874064 0.33712087874064
cartesian forces (hartree/bohr) at end:
1 0.00095479541451 -0.00109235124752 -0.00109235124752
2 -0.00095479541451 0.00109235124752 0.00109235124752
frms,max,avg= 1.0485064E-03 1.0923512E-03 1.393E-12 -1.614E-11 -1.614E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.04909755014062 -0.05617095487794 -0.05617095487794
2 -0.04909755014062 0.05617095487794 0.05617095487794
frms,max,avg= 5.3916360E-02 5.6170955E-02 7.164E-11 -8.297E-10 -8.297E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25867 Average Vxc (hartree)= -0.44940
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44590
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 4, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.39798016502501E+00
hartree : 1.05776611896421E-01
xc : -7.93864755634197E-01
Ewald energy : -1.02236109084644E+00
psp_core : 6.22030071870939E-03
local_psp : -7.54995679443349E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06124444828384E+00
total_energy_eV : -2.88779300515455E+01
band_energy : -1.83285329934803E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.59030667E-03 sigma(3 2)= -8.66646797E-05
sigma(2 2)= -5.75515540E-03 sigma(3 1)= -9.91320535E-05
sigma(3 3)= -5.75515540E-03 sigma(2 1)= -9.91320535E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6771E+02 GPa]
- sigma(1 1)= -1.64472473E+02 sigma(3 2)= -2.54976248E+00
- sigma(2 2)= -1.69322489E+02 sigma(3 1)= -2.91656522E+00
- sigma(3 3)= -1.69322489E+02 sigma(2 1)= -2.91656522E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 4, image: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0586248257218 -1.059E+00 2.229E-06 1.168E+00 1.900E-02 1.900E-02
ETOT 2 -1.0595555433955 -9.307E-04 1.053E-09 7.511E-03 5.501E-03 1.350E-02
ETOT 3 -1.0595582165720 -2.673E-06 8.995E-09 5.145E-05 2.331E-04 1.326E-02
ETOT 4 -1.0595582310158 -1.444E-08 1.291E-10 2.536E-08 2.388E-05 1.324E-02
ETOT 5 -1.0595582310234 -7.613E-12 6.147E-14 6.063E-12 7.049E-07 1.324E-02
ETOT 6 -1.0595582310234 -2.665E-15 2.210E-17 4.328E-15 1.376E-08 1.324E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.376E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.54842571E-03 sigma(3 2)= 8.10957666E-05
sigma(2 2)= -5.75807534E-03 sigma(3 1)= 1.63398279E-04
sigma(3 3)= -5.75807534E-03 sigma(2 1)= 1.63398279E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 4, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.665E-15, res2: 4.328E-15, residm: 2.210E-17, diffor: 1.376E-08, }
etotal : -1.05955823E+00
entropy : 0.00000000E+00
fermie : 2.74071703E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.54842571E-03, 1.63398279E-04, 1.63398279E-04, ]
- [ 1.63398279E-04, -5.75807534E-03, 8.10957666E-05, ]
- [ 1.63398279E-04, 8.10957666E-05, -5.75807534E-03, ]
pressure_GPa: 1.5755E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.1440E-01, 1.8289E-01, 1.8289E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.32408483E-02, 6.54039045E-03, 6.54039045E-03, ]
- [ -1.32408483E-02, -6.54039045E-03, -6.54039045E-03, ]
force_length_stats: {min: 1.61515782E-02, max: 1.61515782E-02, mean: 1.61515782E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.44579140
2 2.00000 2.47254247
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 55.902E-19; max= 22.097E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.414396688545 0.182886128822 0.182886128822
rms dE/dt= 2.7975E-02; max dE/dt= 3.9723E-02; dE/dt below (all hartree)
1 -0.039722544958 -0.019621171370 -0.019621171370
2 0.039722544988 0.019621171360 0.019621171360
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.65786784867886 0.29033751341881 0.29033751341881
cartesian forces (hartree/bohr) at end:
1 0.01324084832421 0.00654039045497 0.00654039045497
2 -0.01324084832421 -0.00654039045497 -0.00654039045497
frms,max,avg= 9.3251180E-03 1.3240848E-02 -5.017E-12 1.662E-12 1.662E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.68087173924628 0.33632037127711 0.33632037127711
2 -0.68087173924628 -0.33632037127711 -0.33632037127711
frms,max,avg= 4.7951681E-01 6.8087174E-01 -2.580E-10 8.548E-11 8.548E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.27407 Average Vxc (hartree)= -0.45170
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44384
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 4, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.35577317660254E+00
hartree : 9.04379406234829E-02
xc : -7.84339827426834E-01
Ewald energy : -1.04969468217585E+00
psp_core : 6.22030071870939E-03
local_psp : -6.77955139365447E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05955823102340E+00
total_energy_eV : -2.88320457464003E+01
band_energy : -1.66539807409640E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.54842571E-03 sigma(3 2)= 8.10957666E-05
sigma(2 2)= -5.75807534E-03 sigma(3 1)= 1.63398279E-04
sigma(3 3)= -5.75807534E-03 sigma(2 1)= 1.63398279E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5755E+02 GPa]
- sigma(1 1)= -1.33819282E+02 sigma(3 2)= 2.38591943E+00
- sigma(2 2)= -1.69408397E+02 sigma(3 1)= 4.80734253E+00
- sigma(3 3)= -1.69408397E+02 sigma(2 1)= 4.80734253E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 4, image: 4, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0569257408844 -1.057E+00 3.088E-06 7.781E-01 8.138E-03 8.138E-03
ETOT 2 -1.0574254470900 -4.997E-04 1.070E-10 7.663E-03 8.474E-04 8.985E-03
ETOT 3 -1.0574288881928 -3.441E-06 1.160E-08 1.418E-05 5.913E-05 9.044E-03
ETOT 4 -1.0574288910469 -2.854E-09 1.674E-11 5.072E-09 2.952E-06 9.041E-03
ETOT 5 -1.0574288910478 -9.308E-13 1.768E-15 2.315E-12 4.818E-07 9.041E-03
ETOT 6 -1.0574288910478 -1.110E-15 4.077E-18 3.079E-15 4.840E-09 9.041E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 4.840E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.85520015E-03 sigma(3 2)= 1.24921894E-04
sigma(2 2)= -5.81077210E-03 sigma(3 1)= -1.50734093E-13
sigma(3 3)= -5.81077210E-03 sigma(2 1)= -1.50734093E-13
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 4, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.110E-15, res2: 3.079E-15, residm: 4.077E-18, diffor: 4.840E-09, }
etotal : -1.05742889E+00
entropy : 0.00000000E+00
fermie : 2.82777696E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.85520015E-03, -1.50734093E-13, -1.50734093E-13, ]
- [ -1.50734093E-13, -5.81077210E-03, 1.24921894E-04, ]
- [ -1.50734093E-13, 1.24921894E-04, -5.81077210E-03, ]
pressure_GPa: 1.5178E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.0000E-01, 1.8012E-01, 1.8012E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.72108559E-12, 9.04076589E-03, 9.04076589E-03, ]
- [ 2.72108559E-12, -9.04076589E-03, -9.04076589E-03, ]
force_length_stats: {min: 1.27855737E-02, max: 1.27855737E-02, mean: 1.27855737E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45923088
2 2.00000 2.49471249
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.458E-19; max= 40.771E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.499999999999 0.180121125352 0.180121125352
rms dE/dt= 2.2145E-02; max dE/dt= 2.7122E-02; dE/dt below (all hartree)
1 0.000000000009 -0.027122297658 -0.027122297658
2 -0.000000000008 0.027122297705 0.027122297705
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.79376581288354 0.28594798296552 0.28594798296552
cartesian forces (hartree/bohr) at end:
1 -0.00000000000272 0.00904076589369 0.00904076589369
2 0.00000000000272 -0.00904076589369 -0.00904076589369
frms,max,avg= 7.3817544E-03 9.0407659E-03 -1.501E-13 -7.827E-12 -7.827E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000013992 0.46489483509163 0.46489483509163
2 0.00000000013992 -0.46489483509163 -0.46489483509163
frms,max,avg= 3.7958504E-01 4.6489484E-01 -7.717E-12 -4.025E-10 -4.025E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.28278 Average Vxc (hartree)= -0.45341
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44186
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 4, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.32732543503599E+00
hartree : 7.96176290623686E-02
xc : -7.77643970585835E-01
Ewald energy : -1.06941699909479E+00
psp_core : 6.22030071870939E-03
local_psp : -6.23531286184267E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05742889104783E+00
total_energy_eV : -2.87741034589565E+01
band_energy : -1.53355535774244E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.85520015E-03 sigma(3 2)= 1.24921894E-04
sigma(2 2)= -5.81077210E-03 sigma(3 1)= -1.50734093E-13
sigma(3 3)= -5.81077210E-03 sigma(2 1)= -1.50734093E-13
-Cartesian components of stress tensor (GPa) [Pressure= 1.5178E+02 GPa]
- sigma(1 1)= -1.13423885E+02 sigma(3 2)= 3.67532838E+00
- sigma(2 2)= -1.70958789E+02 sigma(3 1)= -4.43474936E-09
- sigma(3 3)= -1.70958789E+02 sigma(2 1)= -4.43474936E-09
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 4, image: 5, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0586252009459 -1.059E+00 2.241E-06 1.168E+00 1.899E-02 1.899E-02
ETOT 2 -1.0595555425535 -9.303E-04 1.060E-09 7.513E-03 5.492E-03 1.350E-02
ETOT 3 -1.0595582165853 -2.674E-06 8.998E-09 5.142E-05 2.332E-04 1.326E-02
ETOT 4 -1.0595582310158 -1.443E-08 1.292E-10 2.533E-08 2.388E-05 1.324E-02
ETOT 5 -1.0595582310234 -7.607E-12 6.145E-14 6.059E-12 7.046E-07 1.324E-02
ETOT 6 -1.0595582310234 1.554E-15 2.213E-17 4.327E-15 1.376E-08 1.324E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.376E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.54842571E-03 sigma(3 2)= 8.10957666E-05
sigma(2 2)= -5.75807534E-03 sigma(3 1)= -1.63398279E-04
sigma(3 3)= -5.75807534E-03 sigma(2 1)= -1.63398279E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 4, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 1.554E-15, res2: 4.327E-15, residm: 2.213E-17, diffor: 1.376E-08, }
etotal : -1.05955823E+00
entropy : 0.00000000E+00
fermie : 2.74071703E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.54842571E-03, -1.63398279E-04, -1.63398279E-04, ]
- [ -1.63398279E-04, -5.75807534E-03, 8.10957666E-05, ]
- [ -1.63398279E-04, 8.10957666E-05, -5.75807534E-03, ]
pressure_GPa: 1.5755E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.8560E-01, 1.8289E-01, 1.8289E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.32408483E-02, 6.54039045E-03, 6.54039045E-03, ]
- [ 1.32408483E-02, -6.54039045E-03, -6.54039045E-03, ]
force_length_stats: {min: 1.61515782E-02, max: 1.61515782E-02, mean: 1.61515782E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.44579140
2 2.00000 2.47254247
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 55.986E-19; max= 22.127E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.585603311455 0.182886128820 0.182886128820
rms dE/dt= 2.7975E-02; max dE/dt= 3.9723E-02; dE/dt below (all hartree)
1 0.039722544957 -0.019621171368 -0.019621171368
2 -0.039722544979 0.019621171357 0.019621171357
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.92966377708966 0.29033751341632 0.29033751341632
cartesian forces (hartree/bohr) at end:
1 -0.01324084832268 0.00654039045426 0.00654039045426
2 0.01324084832268 -0.00654039045426 -0.00654039045426
frms,max,avg= 9.3251180E-03 1.3240848E-02 3.716E-12 1.833E-12 1.833E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.68087173916760 0.33632037124084 0.33632037124084
2 0.68087173916760 -0.33632037124084 -0.33632037124084
frms,max,avg= 4.7951681E-01 6.8087174E-01 1.911E-10 9.425E-11 9.425E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.27407 Average Vxc (hartree)= -0.45170
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44440
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 4, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.35577317660118E+00
hartree : 9.04379406231551E-02
xc : -7.84339827426609E-01
Ewald energy : -1.04969468217487E+00
psp_core : 6.22030071870939E-03
local_psp : -6.77955139364975E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05955823102342E+00
total_energy_eV : -2.88320457464007E+01
band_energy : -1.66539807406286E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.54842571E-03 sigma(3 2)= 8.10957666E-05
sigma(2 2)= -5.75807534E-03 sigma(3 1)= -1.63398279E-04
sigma(3 3)= -5.75807534E-03 sigma(2 1)= -1.63398279E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5755E+02 GPa]
- sigma(1 1)= -1.33819282E+02 sigma(3 2)= 2.38591942E+00
- sigma(2 2)= -1.69408397E+02 sigma(3 1)= -4.80734252E+00
- sigma(3 3)= -1.69408397E+02 sigma(2 1)= -4.80734252E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 6/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 4, image: 6, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0596259104469 -1.060E+00 6.971E-07 1.800E+00 7.556E-03 7.556E-03
ETOT 2 -1.0612425515406 -1.617E-03 9.902E-10 7.617E-03 6.351E-03 1.205E-03
ETOT 3 -1.0612444186506 -1.867E-06 5.617E-09 1.025E-04 2.071E-04 1.074E-03
ETOT 4 -1.0612444482791 -2.963E-08 1.388E-10 2.118E-08 4.228E-05 1.092E-03
ETOT 5 -1.0612444482838 -4.757E-12 2.237E-14 6.057E-12 7.124E-07 1.092E-03
ETOT 6 -1.0612444482838 2.442E-15 1.272E-17 5.086E-15 1.003E-08 1.092E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.003E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.59030667E-03 sigma(3 2)= -8.66646797E-05
sigma(2 2)= -5.75515540E-03 sigma(3 1)= 9.91320536E-05
sigma(3 3)= -5.75515540E-03 sigma(2 1)= 9.91320536E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 4, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 2.442E-15, res2: 5.086E-15, residm: 1.272E-17, diffor: 1.003E-08, }
etotal : -1.06124445E+00
entropy : 0.00000000E+00
fermie : 2.58671726E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.59030667E-03, 9.91320536E-05, 9.91320536E-05, ]
- [ 9.91320536E-05, -5.75515540E-03, -8.66646797E-05, ]
- [ 9.91320536E-05, -8.66646797E-05, -5.75515540E-03, ]
pressure_GPa: 1.6771E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.7226E-01, 2.1236E-01, 2.1236E-01, H]
cartesian_forces: # hartree/bohr
- [ -9.54795415E-04, -1.09235125E-03, -1.09235125E-03, ]
- [ 9.54795415E-04, 1.09235125E-03, 1.09235125E-03, ]
force_length_stats: {min: 1.81606629E-03, max: 1.81606629E-03, mean: 1.81606629E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41209298
2 2.00000 2.45518071
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 31.803E-19; max= 12.721E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.672258422122 0.212355378168 0.212355378168
rms dE/dt= 3.1455E-03; max dE/dt= 3.2771E-03; dE/dt below (all hartree)
1 0.002864386247 0.003277053793 0.003277053793
2 -0.002864386240 -0.003277053691 -0.003277053691
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.06723150580831 0.33712087874386 0.33712087874386
cartesian forces (hartree/bohr) at end:
1 -0.00095479541456 -0.00109235124740 -0.00109235124740
2 0.00095479541456 0.00109235124740 0.00109235124740
frms,max,avg= 1.0485064E-03 1.0923512E-03 -1.098E-12 -1.707E-11 -1.707E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.04909755014324 -0.05617095487189 -0.05617095487189
2 0.04909755014324 0.05617095487189 0.05617095487189
frms,max,avg= 5.3916360E-02 5.6170955E-02 -5.647E-11 -8.777E-10 -8.777E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25867 Average Vxc (hartree)= -0.44940
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44686
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 4, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 1.39798016501122E+00
hartree : 1.05776611891681E-01
xc : -7.93864755631222E-01
Ewald energy : -1.02236109084995E+00
psp_core : 6.22030071870939E-03
local_psp : -7.54995679424288E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06124444828384E+00
total_energy_eV : -2.88779300515456E+01
band_energy : -1.83285329899668E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.59030667E-03 sigma(3 2)= -8.66646797E-05
sigma(2 2)= -5.75515540E-03 sigma(3 1)= 9.91320536E-05
sigma(3 3)= -5.75515540E-03 sigma(2 1)= 9.91320536E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6771E+02 GPa]
- sigma(1 1)= -1.64472473E+02 sigma(3 2)= -2.54976248E+00
- sigma(2 2)= -1.69322489E+02 sigma(3 1)= 2.91656522E+00
- sigma(3 3)= -1.69322489E+02 sigma(2 1)= 2.91656522E+00
------------------------------------------------------------
NUDGED ELASTIC BAND:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 6.909E-04 Hartree
Moving images of the cell...
================================================================================
NUDGED ELASTIC BAND (IMPROVED TANGENT + STEEPEST-DESCENT) - TIME STEP 5
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 5, image: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0596501820283 -1.060E+00 8.393E-07 1.772E+00 8.621E-03 8.621E-03
ETOT 2 -1.0612393165341 -1.589E-03 9.582E-10 7.529E-03 6.276E-03 2.345E-03
ETOT 3 -1.0612411782160 -1.862E-06 5.825E-09 1.000E-04 2.076E-04 2.138E-03
ETOT 4 -1.0612412071051 -2.889E-08 1.348E-10 2.080E-08 4.169E-05 2.096E-03
ETOT 5 -1.0612412071098 -4.706E-12 2.220E-14 5.960E-12 7.082E-07 2.096E-03
ETOT 6 -1.0612412071098 -2.220E-16 1.356E-17 4.993E-15 1.007E-08 2.096E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.007E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54192844E-03 sigma(3 2)= -6.90542791E-05
sigma(2 2)= -5.74182115E-03 sigma(3 1)= -7.42483965E-05
sigma(3 3)= -5.74182115E-03 sigma(2 1)= -7.42483965E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 5, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.220E-16, res2: 4.993E-15, residm: 1.356E-17, diffor: 1.007E-08, }
etotal : -1.06124121E+00
entropy : 0.00000000E+00
fermie : 2.59915572E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.54192844E-03, -7.42483965E-05, -7.42483965E-05, ]
- [ -7.42483965E-05, -5.74182115E-03, -6.90542791E-05, ]
- [ -7.42483965E-05, -6.90542791E-05, -5.74182115E-03, ]
pressure_GPa: 1.6697E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.2916E-01, 2.1315E-01, 2.1315E-01, H]
cartesian_forces: # hartree/bohr
- [ 2.09554140E-03, -2.71681923E-04, -2.71681923E-04, ]
- [ -2.09554140E-03, 2.71681923E-04, 2.71681923E-04, ]
force_length_stats: {min: 2.13047316E-03, max: 2.13047316E-03, mean: 2.13047316E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41221462
2 2.00000 2.45771811
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.066E-19; max= 13.555E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.329157762940 0.213153183922 0.213153183922
rms dE/dt= 3.6901E-03; max dE/dt= 6.2866E-03; dE/dt below (all hartree)
1 -0.006286624206 0.000815045819 0.000815045819
2 0.006286624212 -0.000815045719 -0.000815045719
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.52254835853539 0.33838742060978 0.33838742060978
cartesian forces (hartree/bohr) at end:
1 0.00209554140301 -0.00027168192294 -0.00027168192294
2 -0.00209554140301 0.00027168192294 0.00027168192294
frms,max,avg= 1.2300293E-03 2.0955414E-03 -8.482E-13 -1.663E-11 -1.663E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.10775706244750 -0.01397044500984 -0.01397044500984
2 -0.10775706244750 0.01397044500984 0.01397044500984
frms,max,avg= 6.3250642E-02 1.0775706E-01 -4.362E-11 -8.551E-10 -8.551E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25992 Average Vxc (hartree)= -0.44955
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44557
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 5, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.39558465837239E+00
hartree : 1.04852219171503E-01
xc : -7.93301536918882E-01
Ewald energy : -1.02454919138117E+00
psp_core : 6.22030071870939E-03
local_psp : -7.50047657072350E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06124120710979E+00
total_energy_eV : -2.88778418547143E+01
band_energy : -1.81837369960915E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54192844E-03 sigma(3 2)= -6.90542791E-05
sigma(2 2)= -5.74182115E-03 sigma(3 1)= -7.42483965E-05
sigma(3 3)= -5.74182115E-03 sigma(2 1)= -7.42483965E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6697E+02 GPa]
- sigma(1 1)= -1.63049137E+02 sigma(3 2)= -2.03164669E+00
- sigma(2 2)= -1.68930182E+02 sigma(3 1)= -2.18446287E+00
- sigma(3 3)= -1.68930182E+02 sigma(2 1)= -2.18446287E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 5, image: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0590410763531 -1.059E+00 2.154E-06 1.312E+00 1.668E-02 1.668E-02
ETOT 2 -1.0601086521297 -1.068E-03 1.070E-09 8.078E-03 6.401E-03 1.028E-02
ETOT 3 -1.0601113704498 -2.718E-06 1.338E-08 6.475E-05 2.506E-04 1.003E-02
ETOT 4 -1.0601113889262 -1.848E-08 1.605E-10 2.930E-08 2.845E-05 9.998E-03
ETOT 5 -1.0601113889352 -8.992E-12 4.398E-14 6.250E-12 7.503E-07 9.997E-03
ETOT 6 -1.0601113889352 -1.332E-15 1.226E-17 4.122E-15 1.278E-08 9.997E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.278E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.87473668E-03 sigma(3 2)= 2.39010201E-05
sigma(2 2)= -5.78405173E-03 sigma(3 1)= 9.14565195E-05
sigma(3 3)= -5.78405173E-03 sigma(2 1)= 9.14565195E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 5, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.332E-15, res2: 4.122E-15, residm: 1.226E-17, diffor: 1.278E-08, }
etotal : -1.06011139E+00
entropy : 0.00000000E+00
fermie : 2.66022705E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.87473668E-03, 9.14565195E-05, 9.14565195E-05, ]
- [ 9.14565195E-05, -5.78405173E-03, 2.39010201E-05, ]
- [ 9.14565195E-05, 2.39010201E-05, -5.78405173E-03, ]
pressure_GPa: 1.6125E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.0842E-01, 1.7147E-01, 1.7147E-01, H]
cartesian_forces: # hartree/bohr
- [ 9.99746887E-03, 3.39418347E-03, 3.39418347E-03, ]
- [ -9.99746887E-03, -3.39418347E-03, -3.39418347E-03, ]
force_length_stats: {min: 1.10901013E-02, max: 1.10901013E-02, mean: 1.10901013E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.44940413
2 2.00000 2.47344603
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.510E-19; max= 12.262E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.408421740918 0.171465666766 0.171465666766
rms dE/dt= 1.9209E-02; max dE/dt= 2.9992E-02; dE/dt below (all hartree)
1 -0.029992406602 -0.010182550410 -0.010182550410
2 0.029992406624 0.010182550384 0.010182550384
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.64838243035915 0.27220716872538 0.27220716872538
cartesian forces (hartree/bohr) at end:
1 0.00999746887093 0.00339418346571 0.00339418346571
2 -0.00999746887093 -0.00339418346571 -0.00339418346571
frms,max,avg= 6.4028730E-03 9.9974689E-03 -3.583E-12 4.342E-12 4.342E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.51409047604309 0.17453591665966 0.17453591665966
2 -0.51409047604309 -0.17453591665966 -0.17453591665966
frms,max,avg= 3.2924894E-01 5.1409048E-01 -1.843E-10 2.233E-10 2.233E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26602 Average Vxc (hartree)= -0.45068
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44625
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 5, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.37022064299812E+00
hartree : 9.62604000949228E-02
xc : -7.87881840414875E-01
Ewald energy : -1.03567553773691E+00
psp_core : 6.22030071870939E-03
local_psp : -7.09255354595136E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06011138893517E+00
total_energy_eV : -2.88470979386725E+01
band_energy : -1.76427323939972E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.87473668E-03 sigma(3 2)= 2.39010201E-05
sigma(2 2)= -5.78405173E-03 sigma(3 1)= 9.14565195E-05
sigma(3 3)= -5.78405173E-03 sigma(2 1)= 9.14565195E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6125E+02 GPa]
- sigma(1 1)= -1.43419680E+02 sigma(3 2)= 7.03192171E-01
- sigma(2 2)= -1.70172649E+02 sigma(3 1)= 2.69074325E+00
- sigma(3 3)= -1.70172649E+02 sigma(2 1)= 2.69074325E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 5, image: 4, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0576096878604 -1.058E+00 3.222E-06 8.384E-01 6.002E-03 6.002E-03
ETOT 2 -1.0581452379288 -5.356E-04 1.058E-10 8.384E-03 8.342E-04 6.836E-03
ETOT 3 -1.0581489374348 -3.700E-06 1.118E-08 1.591E-05 6.160E-05 6.898E-03
ETOT 4 -1.0581489405447 -3.110E-09 1.808E-11 5.682E-09 2.753E-06 6.895E-03
ETOT 5 -1.0581489405457 -9.996E-13 1.965E-15 2.553E-12 4.797E-07 6.894E-03
ETOT 6 -1.0581489405457 -3.331E-15 3.998E-18 3.468E-15 4.666E-09 6.894E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 4.666E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.02155216E-03 sigma(3 2)= 8.33424951E-05
sigma(2 2)= -5.83943752E-03 sigma(3 1)= -1.02345070E-13
sigma(3 3)= -5.83943752E-03 sigma(2 1)= -1.02345070E-13
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 5, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -3.331E-15, res2: 3.468E-15, residm: 3.998E-18, diffor: 4.666E-09, }
etotal : -1.05814894E+00
entropy : 0.00000000E+00
fermie : 2.76087280E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.02155216E-03, -1.02345070E-13, -1.02345070E-13, ]
- [ -1.02345070E-13, -5.83943752E-03, 8.33424951E-05, ]
- [ -1.02345070E-13, 8.33424951E-05, -5.83943752E-03, ]
pressure_GPa: 1.5397E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.0000E-01, 1.6505E-01, 1.6505E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.10702271E-12, 6.89440970E-03, 6.89440970E-03, ]
- [ 1.10702271E-12, -6.89440970E-03, -6.89440970E-03, ]
force_length_stats: {min: 9.75016770E-03, max: 9.75016770E-03, mean: 9.75016770E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.46826597
2 2.00000 2.45943220
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.133E-19; max= 39.975E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.499999999999 0.165053182196 0.165053182196
rms dE/dt= 1.6888E-02; max dE/dt= 2.0683E-02; dE/dt below (all hartree)
1 0.000000000004 -0.020683229104 -0.020683229104
2 -0.000000000003 0.020683229105 0.020683229105
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.79376581288374 0.26202714666982 0.26202714666982
cartesian forces (hartree/bohr) at end:
1 -0.00000000000111 0.00689440970149 0.00689440970149
2 0.00000000000111 -0.00689440970149 -0.00689440970149
frms,max,avg= 5.6292619E-03 6.8944097E-03 -1.345E-13 -8.547E-14 -8.547E-14 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000005693 0.35452477134308 0.35452477134308
2 0.00000000005693 -0.35452477134308 -0.35452477134308
frms,max,avg= 2.8946826E-01 3.5452477E-01 -6.919E-12 -4.395E-12 -4.395E-12 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.27609 Average Vxc (hartree)= -0.45256
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44425
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 5, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.33759274892463E+00
hartree : 8.40981688065354E-02
xc : -7.80351768398457E-01
Ewald energy : -1.05761709336834E+00
psp_core : 6.22030071870939E-03
local_psp : -6.48091297228807E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05814894054572E+00
total_energy_eV : -2.87936970022420E+01
band_energy : -1.62263727610184E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.02155216E-03 sigma(3 2)= 8.33424951E-05
sigma(2 2)= -5.83943752E-03 sigma(3 1)= -1.02345070E-13
sigma(3 3)= -5.83943752E-03 sigma(2 1)= -1.02345070E-13
-Cartesian components of stress tensor (GPa) [Pressure= 1.5397E+02 GPa]
- sigma(1 1)= -1.18318130E+02 sigma(3 2)= 2.45202045E+00
- sigma(2 2)= -1.71802154E+02 sigma(3 1)= -3.01109541E-09
- sigma(3 3)= -1.71802154E+02 sigma(2 1)= -3.01109541E-09
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 5, image: 5, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0590413953852 -1.059E+00 2.204E-06 1.312E+00 1.667E-02 1.667E-02
ETOT 2 -1.0601086518640 -1.067E-03 1.077E-09 8.079E-03 6.392E-03 1.028E-02
ETOT 3 -1.0601113704636 -2.719E-06 1.336E-08 6.472E-05 2.507E-04 1.003E-02
ETOT 4 -1.0601113889262 -1.846E-08 1.605E-10 2.926E-08 2.844E-05 9.998E-03
ETOT 5 -1.0601113889351 -8.980E-12 4.379E-14 6.244E-12 7.499E-07 9.997E-03
ETOT 6 -1.0601113889351 -6.217E-15 1.230E-17 4.118E-15 1.278E-08 9.997E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.278E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.87473668E-03 sigma(3 2)= 2.39010201E-05
sigma(2 2)= -5.78405173E-03 sigma(3 1)= -9.14565193E-05
sigma(3 3)= -5.78405173E-03 sigma(2 1)= -9.14565193E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 5, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -6.217E-15, res2: 4.118E-15, residm: 1.230E-17, diffor: 1.278E-08, }
etotal : -1.06011139E+00
entropy : 0.00000000E+00
fermie : 2.66022705E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.87473668E-03, -9.14565193E-05, -9.14565193E-05, ]
- [ -9.14565193E-05, -5.78405173E-03, 2.39010201E-05, ]
- [ -9.14565193E-05, 2.39010201E-05, -5.78405173E-03, ]
pressure_GPa: 1.6125E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.9158E-01, 1.7147E-01, 1.7147E-01, H]
cartesian_forces: # hartree/bohr
- [ -9.99746887E-03, 3.39418346E-03, 3.39418346E-03, ]
- [ 9.99746887E-03, -3.39418346E-03, -3.39418346E-03, ]
force_length_stats: {min: 1.10901013E-02, max: 1.10901013E-02, mean: 1.10901013E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.44940413
2 2.00000 2.47344603
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.686E-19; max= 12.305E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.591578259081 0.171465666766 0.171465666766
rms dE/dt= 1.9209E-02; max dE/dt= 2.9992E-02; dE/dt below (all hartree)
1 0.029992406595 -0.010182550403 -0.010182550403
2 -0.029992406621 0.010182550385 0.010182550385
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.93914919540954 0.27220716872537 0.27220716872537
cartesian forces (hartree/bohr) at end:
1 -0.00999746886931 0.00339418346461 0.00339418346461
2 0.00999746886931 -0.00339418346461 -0.00339418346461
frms,max,avg= 6.4028730E-03 9.9974689E-03 4.445E-12 3.032E-12 3.032E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.51409047595979 0.17453591660316 0.17453591660316
2 0.51409047595979 -0.17453591660316 -0.17453591660316
frms,max,avg= 3.2924894E-01 5.1409048E-01 2.285E-10 1.559E-10 1.559E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26602 Average Vxc (hartree)= -0.45068
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44683
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 5, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.37022064299055E+00
hartree : 9.62604000924154E-02
xc : -7.87881840413283E-01
Ewald energy : -1.03567553773739E+00
psp_core : 6.22030071870939E-03
local_psp : -7.09255354586137E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06011138893514E+00
total_energy_eV : -2.88470979386718E+01
band_energy : -1.76427323918758E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.87473668E-03 sigma(3 2)= 2.39010201E-05
sigma(2 2)= -5.78405173E-03 sigma(3 1)= -9.14565193E-05
sigma(3 3)= -5.78405173E-03 sigma(2 1)= -9.14565193E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6125E+02 GPa]
- sigma(1 1)= -1.43419680E+02 sigma(3 2)= 7.03192170E-01
- sigma(2 2)= -1.70172649E+02 sigma(3 1)= -2.69074324E+00
- sigma(3 3)= -1.70172649E+02 sigma(2 1)= -2.69074324E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 6/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 5, image: 6, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0596506763587 -1.060E+00 6.928E-07 1.772E+00 8.613E-03 8.613E-03
ETOT 2 -1.0612393159603 -1.589E-03 9.706E-10 7.530E-03 6.267E-03 2.345E-03
ETOT 3 -1.0612411782314 -1.862E-06 5.820E-09 9.998E-05 2.077E-04 2.138E-03
ETOT 4 -1.0612412071051 -2.887E-08 1.347E-10 2.079E-08 4.168E-05 2.096E-03
ETOT 5 -1.0612412071098 -4.694E-12 2.211E-14 5.963E-12 7.079E-07 2.096E-03
ETOT 6 -1.0612412071098 -3.775E-15 1.364E-17 4.998E-15 1.009E-08 2.096E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.009E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54192844E-03 sigma(3 2)= -6.90542792E-05
sigma(2 2)= -5.74182115E-03 sigma(3 1)= 7.42483966E-05
sigma(3 3)= -5.74182115E-03 sigma(2 1)= 7.42483966E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 5, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -3.775E-15, res2: 4.998E-15, residm: 1.364E-17, diffor: 1.009E-08, }
etotal : -1.06124121E+00
entropy : 0.00000000E+00
fermie : 2.59915572E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.54192844E-03, 7.42483966E-05, 7.42483966E-05, ]
- [ 7.42483966E-05, -5.74182115E-03, -6.90542792E-05, ]
- [ 7.42483966E-05, -6.90542792E-05, -5.74182115E-03, ]
pressure_GPa: 1.6697E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.7084E-01, 2.1315E-01, 2.1315E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.09554140E-03, -2.71681923E-04, -2.71681923E-04, ]
- [ 2.09554140E-03, 2.71681923E-04, 2.71681923E-04, ]
force_length_stats: {min: 2.13047316E-03, max: 2.13047316E-03, mean: 2.13047316E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41221462
2 2.00000 2.45771811
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.246E-19; max= 13.640E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.670842237057 0.213153183923 0.213153183923
rms dE/dt= 3.6901E-03; max dE/dt= 6.2866E-03; dE/dt below (all hartree)
1 0.006286624207 0.000815045821 0.000815045821
2 -0.006286624212 -0.000815045717 -0.000815045717
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.06498326723088 0.33838742061176 0.33838742061176
cartesian forces (hartree/bohr) at end:
1 -0.00209554140308 -0.00027168192285 -0.00027168192285
2 0.00209554140308 0.00027168192285 0.00027168192285
frms,max,avg= 1.2300293E-03 2.0955414E-03 8.669E-13 -1.734E-11 -1.734E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.10775706245092 -0.01397044500475 -0.01397044500475
2 0.10775706245092 0.01397044500475 0.01397044500475
frms,max,avg= 6.3250642E-02 1.0775706E-01 4.458E-11 -8.918E-10 -8.918E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25992 Average Vxc (hartree)= -0.44955
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44653
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 5, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 1.39558465835880E+00
hartree : 1.04852219166825E-01
xc : -7.93301536915947E-01
Ewald energy : -1.02454919138467E+00
psp_core : 6.22030071870939E-03
local_psp : -7.50047657053492E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06124120710977E+00
total_energy_eV : -2.88778418547138E+01
band_energy : -1.81837369926882E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54192844E-03 sigma(3 2)= -6.90542792E-05
sigma(2 2)= -5.74182115E-03 sigma(3 1)= 7.42483966E-05
sigma(3 3)= -5.74182115E-03 sigma(2 1)= 7.42483966E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6697E+02 GPa]
- sigma(1 1)= -1.63049137E+02 sigma(3 2)= -2.03164669E+00
- sigma(2 2)= -1.68930182E+02 sigma(3 1)= 2.18446288E+00
- sigma(3 3)= -1.68930182E+02 sigma(2 1)= 2.18446288E+00
------------------------------------------------------------
NUDGED ELASTIC BAND:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 3.666E-04 Hartree
Moving images of the cell...
================================================================================
NUDGED ELASTIC BAND (IMPROVED TANGENT + STEEPEST-DESCENT) - TIME STEP 6
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 6, image: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0596250646939 -1.060E+00 8.422E-07 1.789E+00 7.947E-03 7.947E-03
ETOT 2 -1.0612303350813 -1.605E-03 9.691E-10 7.605E-03 6.384E-03 1.564E-03
ETOT 3 -1.0612322094129 -1.874E-06 5.940E-09 1.018E-04 2.096E-04 1.354E-03
ETOT 4 -1.0612322388319 -2.942E-08 1.377E-10 2.116E-08 4.230E-05 1.312E-03
ETOT 5 -1.0612322388367 -4.774E-12 2.306E-14 5.995E-12 7.135E-07 1.311E-03
ETOT 6 -1.0612322388367 -1.332E-15 1.306E-17 4.985E-15 1.006E-08 1.311E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.006E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57430193E-03 sigma(3 2)= -8.12454983E-05
sigma(2 2)= -5.75308445E-03 sigma(3 1)= -9.13987633E-05
sigma(3 3)= -5.75308445E-03 sigma(2 1)= -9.13987633E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 6, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.332E-15, res2: 4.985E-15, residm: 1.306E-17, diffor: 1.006E-08, }
etotal : -1.06123224E+00
entropy : 0.00000000E+00
fermie : 2.58951269E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.57430193E-03, -9.13987633E-05, -9.13987633E-05, ]
- [ -9.13987633E-05, -5.75308445E-03, -8.12454983E-05, ]
- [ -9.13987633E-05, -8.12454983E-05, -5.75308445E-03, ]
pressure_GPa: 1.6751E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.2976E-01, 2.1145E-01, 2.1145E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.31127470E-03, -8.82619582E-04, -8.82619582E-04, ]
- [ -1.31127470E-03, 8.82619582E-04, 8.82619582E-04, ]
force_length_stats: {min: 1.81038007E-03, max: 1.81038007E-03, mean: 1.81038007E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41275929
2 2.00000 2.46005837
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 32.707E-19; max= 13.057E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.329759987282 0.211452401447 0.211452401447
rms dE/dt= 3.1357E-03; max dE/dt= 3.9338E-03; dE/dt below (all hartree)
1 -0.003933824105 0.002647858794 0.002647858794
2 0.003933824114 -0.002647858698 -0.002647858698
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.52350440872305 0.33568737464278 0.33568737464278
cartesian forces (hartree/bohr) at end:
1 0.00131127470321 -0.00088261958193 -0.00088261958193
2 -0.00131127470321 0.00088261958193 0.00088261958193
frms,max,avg= 1.0452234E-03 1.3112747E-03 -1.459E-12 -1.595E-11 -1.595E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.06742845065058 -0.04538611991660 -0.04538611991660
2 -0.06742845065058 0.04538611991660 0.04538611991660
frms,max,avg= 5.3747545E-02 6.7428451E-02 -7.503E-11 -8.204E-10 -8.204E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25895 Average Vxc (hartree)= -0.44944
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44586
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 6, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.39723157250356E+00
hartree : 1.05508181778940E-01
xc : -7.93698035547414E-01
Ewald energy : -1.02285722848384E+00
psp_core : 6.22030071870939E-03
local_psp : -7.53637029806610E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06123223883666E+00
total_energy_eV : -2.88775978155916E+01
band_energy : -1.82991768418003E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57430193E-03 sigma(3 2)= -8.12454983E-05
sigma(2 2)= -5.75308445E-03 sigma(3 1)= -9.13987633E-05
sigma(3 3)= -5.75308445E-03 sigma(2 1)= -9.13987633E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6751E+02 GPa]
- sigma(1 1)= -1.64001597E+02 sigma(3 2)= -2.39032468E+00
- sigma(2 2)= -1.69261560E+02 sigma(3 1)= -2.68904400E+00
- sigma(3 3)= -1.69261560E+02 sigma(2 1)= -2.68904400E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 6, image: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0591485686579 -1.059E+00 2.080E-06 1.410E+00 1.448E-02 1.448E-02
ETOT 2 -1.0603124855440 -1.164E-03 1.349E-09 8.421E-03 7.004E-03 7.473E-03
ETOT 3 -1.0603152172040 -2.732E-06 1.363E-08 7.441E-05 2.603E-04 7.213E-03
ETOT 4 -1.0603152386102 -2.141E-08 1.914E-10 3.165E-08 3.177E-05 7.181E-03
ETOT 5 -1.0603152386201 -9.932E-12 5.373E-14 6.729E-12 7.910E-07 7.181E-03
ETOT 6 -1.0603152386201 -5.329E-15 5.826E-18 5.294E-15 1.133E-08 7.181E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.133E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.11195643E-03 sigma(3 2)= -1.17134409E-05
sigma(2 2)= -5.79513591E-03 sigma(3 1)= 3.64411895E-05
sigma(3 3)= -5.79513591E-03 sigma(2 1)= 3.64411895E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 6, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -5.329E-15, res2: 5.294E-15, residm: 5.826E-18, diffor: 1.133E-08, }
etotal : -1.06031524E+00
entropy : 0.00000000E+00
fermie : 2.60952458E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.11195643E-03, 3.64411895E-05, 3.64411895E-05, ]
- [ 3.64411895E-05, -5.79513591E-03, -1.17134409E-05, ]
- [ 3.64411895E-05, -1.17134409E-05, -5.79513591E-03, ]
pressure_GPa: 1.6380E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.0411E-01, 1.6494E-01, 1.6494E-01, H]
cartesian_forces: # hartree/bohr
- [ 7.18105332E-03, 1.27940637E-03, 1.27940637E-03, ]
- [ -7.18105332E-03, -1.27940637E-03, -1.27940637E-03, ]
force_length_stats: {min: 7.40549040E-03, max: 7.40549040E-03, mean: 7.40549040E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45070062
2 2.00000 2.47883825
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.542E-19; max= 58.257E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.404112439853 0.164943703378 0.164943703378
rms dE/dt= 1.2827E-02; max dE/dt= 2.1543E-02; dE/dt below (all hartree)
1 -0.021543159950 -0.003838219126 -0.003838219126
2 0.021543159979 0.003838219100 0.003838219100
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.64154127863351 0.26185334558484 0.26185334558484
cartesian forces (hartree/bohr) at end:
1 0.00718105332143 0.00127940637108 0.00127940637108
2 -0.00718105332143 -0.00127940637108 -0.00127940637108
frms,max,avg= 4.2755619E-03 7.1810533E-03 -4.928E-12 4.396E-12 4.396E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.36926457768137 0.06578971526206 0.06578971526206
2 -0.36926457768137 -0.06578971526206 -0.06578971526206
frms,max,avg= 2.1985821E-01 3.6926458E-01 -2.534E-10 2.261E-10 2.261E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26095 Average Vxc (hartree)= -0.45004
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44774
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 6, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.37955500766117E+00
hartree : 9.99526730184834E-02
xc : -7.90129747466197E-01
Ewald energy : -1.02675571128514E+00
psp_core : 6.22030071870939E-03
local_psp : -7.29157761267154E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06031523862013E+00
total_energy_eV : -2.88526449706998E+01
band_energy : -1.82580894844723E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.11195643E-03 sigma(3 2)= -1.17134409E-05
sigma(2 2)= -5.79513591E-03 sigma(3 1)= 3.64411895E-05
sigma(3 3)= -5.79513591E-03 sigma(2 1)= 3.64411895E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6380E+02 GPa]
- sigma(1 1)= -1.50398925E+02 sigma(3 2)= -3.44621272E-01
- sigma(2 2)= -1.70498756E+02 sigma(3 1)= 1.07213663E+00
- sigma(3 3)= -1.70498756E+02 sigma(2 1)= 1.07213663E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 6, image: 4, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0580033706888 -1.058E+00 3.326E-06 8.833E-01 4.417E-03 4.417E-03
ETOT 2 -1.0585652555480 -5.619E-04 1.033E-10 8.933E-03 8.316E-04 5.249E-03
ETOT 3 -1.0585691486660 -3.893E-06 1.082E-08 1.722E-05 6.115E-05 5.310E-03
ETOT 4 -1.0585691519608 -3.295E-09 1.883E-11 6.152E-09 2.946E-06 5.307E-03
ETOT 5 -1.0585691519618 -1.045E-12 2.105E-15 2.729E-12 4.792E-07 5.306E-03
ETOT 6 -1.0585691519618 -5.329E-15 3.790E-18 3.759E-15 4.462E-09 5.306E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 4.462E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.16662640E-03 sigma(3 2)= 5.54479517E-05
sigma(2 2)= -5.85120115E-03 sigma(3 1)= -6.97654525E-14
sigma(3 3)= -5.85120115E-03 sigma(2 1)= -6.97654525E-14
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 6, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -5.329E-15, res2: 3.759E-15, residm: 3.790E-18, diffor: 4.462E-09, }
etotal : -1.05856915E+00
entropy : 0.00000000E+00
fermie : 2.71116294E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.16662640E-03, -6.97654525E-14, -6.97654525E-14, ]
- [ -6.97654525E-14, -5.85120115E-03, 5.54479517E-05, ]
- [ -6.97654525E-14, 5.54479517E-05, -5.85120115E-03, ]
pressure_GPa: 1.5563E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.0000E-01, 1.5356E-01, 1.5356E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.11911915E-13, 5.30625017E-03, 5.30625017E-03, ]
- [ 1.11911915E-13, -5.30625017E-03, -5.30625017E-03, ]
force_length_stats: {min: 7.50417095E-03, max: 7.50417095E-03, mean: 7.50417095E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47451933
2 2.00000 2.50044061
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.395E-19; max= 37.898E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.153562499360 0.153562499360
rms dE/dt= 1.2998E-02; max dE/dt= 1.5919E-02; dE/dt below (all hartree)
1 0.000000000001 -0.015918750509 -0.015918750509
2 0.000000000000 0.015918750492 0.015918750492
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.79376581288436 0.24378532426627 0.24378532426627
cartesian forces (hartree/bohr) at end:
1 -0.00000000000011 0.00530625016699 0.00530625016699
2 0.00000000000011 -0.00530625016699 -0.00530625016699
frms,max,avg= 4.3325351E-03 5.3062502E-03 -1.651E-13 2.843E-12 2.843E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000575 0.27285833140047 0.27285833140047
2 0.00000000000575 -0.27285833140047 -0.27285833140047
frms,max,avg= 2.2278789E-01 2.7285833E-01 -8.489E-12 1.462E-10 1.462E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.27112 Average Vxc (hartree)= -0.45193
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44606
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 6, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.34523686714152E+00
hartree : 8.73889606682443E-02
xc : -7.82341536838470E-01
Ewald energy : -1.04874328279137E+00
psp_core : 6.22030071870939E-03
local_psp : -6.66330460860457E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05856915196183E+00
total_energy_eV : -2.88051315363880E+01
band_energy : -1.68905394998561E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.16662640E-03 sigma(3 2)= 5.54479517E-05
sigma(2 2)= -5.85120115E-03 sigma(3 1)= -6.97654525E-14
sigma(3 3)= -5.85120115E-03 sigma(2 1)= -6.97654525E-14
-Cartesian components of stress tensor (GPa) [Pressure= 1.5563E+02 GPa]
- sigma(1 1)= -1.22586360E+02 sigma(3 2)= 1.63133479E+00
- sigma(2 2)= -1.72148252E+02 sigma(3 1)= -2.05257013E-09
- sigma(3 3)= -1.72148252E+02 sigma(2 1)= -2.05257013E-09
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 6, image: 5, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0591489180269 -1.059E+00 2.156E-06 1.410E+00 1.447E-02 1.447E-02
ETOT 2 -1.0603124851874 -1.164E-03 1.346E-09 8.422E-03 6.995E-03 7.473E-03
ETOT 3 -1.0603152172178 -2.732E-06 1.362E-08 7.437E-05 2.604E-04 7.213E-03
ETOT 4 -1.0603152386101 -2.139E-08 1.914E-10 3.162E-08 3.176E-05 7.181E-03
ETOT 5 -1.0603152386201 -9.924E-12 5.340E-14 6.715E-12 7.905E-07 7.181E-03
ETOT 6 -1.0603152386201 -1.776E-15 5.673E-18 5.265E-15 1.134E-08 7.181E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.134E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.11195643E-03 sigma(3 2)= -1.17134410E-05
sigma(2 2)= -5.79513591E-03 sigma(3 1)= -3.64411894E-05
sigma(3 3)= -5.79513591E-03 sigma(2 1)= -3.64411894E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 6, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.776E-15, res2: 5.265E-15, residm: 5.673E-18, diffor: 1.134E-08, }
etotal : -1.06031524E+00
entropy : 0.00000000E+00
fermie : 2.60952458E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.11195643E-03, -3.64411894E-05, -3.64411894E-05, ]
- [ -3.64411894E-05, -5.79513591E-03, -1.17134410E-05, ]
- [ -3.64411894E-05, -1.17134410E-05, -5.79513591E-03, ]
pressure_GPa: 1.6380E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.9589E-01, 1.6494E-01, 1.6494E-01, H]
cartesian_forces: # hartree/bohr
- [ -7.18105332E-03, 1.27940637E-03, 1.27940637E-03, ]
- [ 7.18105332E-03, -1.27940637E-03, -1.27940637E-03, ]
force_length_stats: {min: 7.40549041E-03, max: 7.40549041E-03, mean: 7.40549041E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45070062
2 2.00000 2.47883825
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.448E-19; max= 56.728E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.595887560146 0.164943703380 0.164943703380
rms dE/dt= 1.2827E-02; max dE/dt= 2.1543E-02; dE/dt below (all hartree)
1 0.021543159935 -0.003838219115 -0.003838219115
2 -0.021543159999 0.003838219112 0.003838219112
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.94599034713398 0.26185334558797 0.26185334558797
cartesian forces (hartree/bohr) at end:
1 -0.00718105332227 0.00127940637127 0.00127940637127
2 0.00718105332227 -0.00127940637127 -0.00127940637127
frms,max,avg= 4.2755619E-03 7.1810533E-03 1.070E-11 5.428E-13 5.428E-13 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.36926457772462 0.06578971527182 0.06578971527182
2 0.36926457772462 -0.06578971527182 -0.06578971527182
frms,max,avg= 2.1985821E-01 3.6926458E-01 5.503E-10 2.791E-11 2.791E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26095 Average Vxc (hartree)= -0.45004
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44833
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 6, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.37955500764881E+00
hartree : 9.99526730141271E-02
xc : -7.90129747463471E-01
Ewald energy : -1.02675571128807E+00
psp_core : 6.22030071870939E-03
local_psp : -7.29157761250174E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06031523862007E+00
total_energy_eV : -2.88526449706983E+01
band_energy : -1.82580894808777E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.11195643E-03 sigma(3 2)= -1.17134410E-05
sigma(2 2)= -5.79513591E-03 sigma(3 1)= -3.64411894E-05
sigma(3 3)= -5.79513591E-03 sigma(2 1)= -3.64411894E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6380E+02 GPa]
- sigma(1 1)= -1.50398925E+02 sigma(3 2)= -3.44621273E-01
- sigma(2 2)= -1.70498756E+02 sigma(3 1)= -1.07213663E+00
- sigma(3 3)= -1.70498756E+02 sigma(2 1)= -1.07213663E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 6/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 6, image: 6, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0596255571374 -1.060E+00 6.977E-07 1.789E+00 7.939E-03 7.939E-03
ETOT 2 -1.0612303345332 -1.605E-03 9.699E-10 7.606E-03 6.376E-03 1.564E-03
ETOT 3 -1.0612322094283 -1.875E-06 5.935E-09 1.017E-04 2.097E-04 1.354E-03
ETOT 4 -1.0612322388319 -2.940E-08 1.376E-10 2.115E-08 4.230E-05 1.312E-03
ETOT 5 -1.0612322388367 -4.770E-12 2.296E-14 5.999E-12 7.131E-07 1.311E-03
ETOT 6 -1.0612322388367 -4.663E-15 1.314E-17 4.989E-15 1.007E-08 1.311E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.007E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57430193E-03 sigma(3 2)= -8.12454984E-05
sigma(2 2)= -5.75308445E-03 sigma(3 1)= 9.13987635E-05
sigma(3 3)= -5.75308445E-03 sigma(2 1)= 9.13987635E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 6, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -4.663E-15, res2: 4.989E-15, residm: 1.314E-17, diffor: 1.007E-08, }
etotal : -1.06123224E+00
entropy : 0.00000000E+00
fermie : 2.58951269E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.57430193E-03, 9.13987635E-05, 9.13987635E-05, ]
- [ 9.13987635E-05, -5.75308445E-03, -8.12454984E-05, ]
- [ 9.13987635E-05, -8.12454984E-05, -5.75308445E-03, ]
pressure_GPa: 1.6751E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.7024E-01, 2.1145E-01, 2.1145E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.31127470E-03, -8.82619582E-04, -8.82619582E-04, ]
- [ 1.31127470E-03, 8.82619582E-04, 8.82619582E-04, ]
force_length_stats: {min: 1.81038007E-03, max: 1.81038007E-03, mean: 1.81038007E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41275929
2 2.00000 2.46005837
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 32.861E-19; max= 13.142E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.670240012717 0.211452401449 0.211452401449
rms dE/dt= 3.1357E-03; max dE/dt= 3.9338E-03; dE/dt below (all hartree)
1 0.003933824104 0.002647858797 0.002647858797
2 -0.003933824114 -0.002647858695 -0.002647858695
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.06402721704418 0.33568737464474 0.33568737464474
cartesian forces (hartree/bohr) at end:
1 -0.00131127470308 -0.00088261958197 -0.00088261958197
2 0.00131127470308 0.00088261958197 0.00088261958197
frms,max,avg= 1.0452234E-03 1.3112747E-03 1.728E-12 -1.687E-11 -1.687E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.06742845064396 -0.04538611991874 -0.04538611991874
2 0.06742845064396 0.04538611991874 0.04538611991874
frms,max,avg= 5.3747545E-02 6.7428451E-02 8.884E-11 -8.674E-10 -8.674E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25895 Average Vxc (hartree)= -0.44944
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44682
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 6, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 1.39723157249032E+00
hartree : 1.05508181774425E-01
xc : -7.93698035544574E-01
Ewald energy : -1.02285722848686E+00
psp_core : 6.22030071870939E-03
local_psp : -7.53637029788680E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06123223883666E+00
total_energy_eV : -2.88775978155915E+01
band_energy : -1.82991768383340E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57430193E-03 sigma(3 2)= -8.12454984E-05
sigma(2 2)= -5.75308445E-03 sigma(3 1)= 9.13987635E-05
sigma(3 3)= -5.75308445E-03 sigma(2 1)= 9.13987635E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6751E+02 GPa]
- sigma(1 1)= -1.64001597E+02 sigma(3 2)= -2.39032469E+00
- sigma(2 2)= -1.69261560E+02 sigma(3 1)= 2.68904401E+00
- sigma(3 3)= -1.69261560E+02 sigma(2 1)= 2.68904401E+00
------------------------------------------------------------
NUDGED ELASTIC BAND:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 1.692E-04 Hartree
Moving images of the cell...
================================================================================
NUDGED ELASTIC BAND (CLIMBING IMAGE + STEEPEST-DESCENT) - TIME STEP 7
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 7, image: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0596234333140 -1.060E+00 8.534E-07 1.785E+00 8.090E-03 8.090E-03
ETOT 2 -1.0612239701141 -1.601E-03 9.793E-10 7.604E-03 6.398E-03 1.692E-03
ETOT 3 -1.0612258487048 -1.879E-06 6.089E-09 1.015E-04 2.109E-04 1.481E-03
ETOT 4 -1.0612258780443 -2.934E-08 1.373E-10 2.117E-08 4.233E-05 1.439E-03
ETOT 5 -1.0612258780491 -4.790E-12 2.337E-14 5.970E-12 7.139E-07 1.438E-03
ETOT 6 -1.0612258780491 8.882E-16 1.322E-17 4.940E-15 1.008E-08 1.438E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.008E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.56837864E-03 sigma(3 2)= -7.93521140E-05
sigma(2 2)= -5.75267893E-03 sigma(3 1)= -8.86547104E-05
sigma(3 3)= -5.75267893E-03 sigma(2 1)= -8.86547104E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 7, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 8.882E-16, res2: 4.940E-15, residm: 1.322E-17, diffor: 1.008E-08, }
etotal : -1.06122588E+00
entropy : 0.00000000E+00
fermie : 2.59035662E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.56837864E-03, -8.86547104E-05, -8.86547104E-05, ]
- [ -8.86547104E-05, -5.75267893E-03, -7.93521140E-05, ]
- [ -8.86547104E-05, -7.93521140E-05, -5.75267893E-03, ]
pressure_GPa: 1.6744E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.3070E-01, 2.1097E-01, 2.1097E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.43815772E-03, -8.15224862E-04, -8.15224862E-04, ]
- [ -1.43815772E-03, 8.15224862E-04, 8.15224862E-04, ]
force_length_stats: {min: 1.84322565E-03, max: 1.84322565E-03, mean: 1.84322565E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41309109
2 2.00000 2.45867666
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.161E-19; max= 13.225E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.330702586731 0.210966782126 0.210966782126
rms dE/dt= 3.1926E-03; max dE/dt= 4.3145E-03; dE/dt below (all hartree)
1 -0.004314473163 0.002445674634 0.002445674634
2 0.004314473179 -0.002445674540 -0.002445674540
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.52500081515864 0.33491643861134 0.33491643861134
cartesian forces (hartree/bohr) at end:
1 0.00143815772364 -0.00081522486236 -0.00081522486236
2 -0.00143815772364 0.00081522486236 0.00081522486236
frms,max,avg= 1.0641868E-03 1.4381577E-03 -2.692E-12 -1.581E-11 -1.581E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.07395303734525 -0.04192054438792 -0.04192054438792
2 -0.07395303734525 0.04192054438792 0.04192054438792
frms,max,avg= 5.4722682E-02 7.3953037E-02 -1.384E-10 -8.127E-10 -8.127E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25904 Average Vxc (hartree)= -0.44945
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44586
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 7, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.39696218407888E+00
hartree : 1.05414558216462E-01
xc : -7.93639382546805E-01
Ewald energy : -1.02300771796798E+00
psp_core : 6.22030071870939E-03
local_psp : -7.53175820548321E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06122587804906E+00
total_energy_eV : -2.88774247297584E+01
band_energy : -1.82909659522641E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.56837864E-03 sigma(3 2)= -7.93521140E-05
sigma(2 2)= -5.75267893E-03 sigma(3 1)= -8.86547104E-05
sigma(3 3)= -5.75267893E-03 sigma(2 1)= -8.86547104E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6744E+02 GPa]
- sigma(1 1)= -1.63827328E+02 sigma(3 2)= -2.33461940E+00
- sigma(2 2)= -1.69249629E+02 sigma(3 1)= -2.60831119E+00
- sigma(3 3)= -1.69249629E+02 sigma(2 1)= -2.60831119E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 7, image: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0591510471797 -1.059E+00 2.047E-06 1.459E+00 1.316E-02 1.316E-02
ETOT 2 -1.0603622735504 -1.211E-03 1.358E-09 8.597E-03 7.309E-03 5.851E-03
ETOT 3 -1.0603650163551 -2.743E-06 1.384E-08 7.930E-05 2.640E-04 5.587E-03
ETOT 4 -1.0603650392427 -2.289E-08 2.091E-10 3.283E-08 3.338E-05 5.554E-03
ETOT 5 -1.0603650392531 -1.046E-11 1.612E-13 7.341E-12 8.108E-07 5.553E-03
ETOT 6 -1.0603650392531 -4.441E-15 1.456E-17 7.502E-15 1.016E-08 5.553E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.016E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.23535311E-03 sigma(3 2)= -2.90484242E-05
sigma(2 2)= -5.79973470E-03 sigma(3 1)= 6.73867751E-06
sigma(3 3)= -5.79973470E-03 sigma(2 1)= 6.73867751E-06
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 7, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -4.441E-15, res2: 7.502E-15, residm: 1.456E-17, diffor: 1.016E-08, }
etotal : -1.06036504E+00
entropy : 0.00000000E+00
fermie : 2.58441747E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.23535311E-03, 6.73867751E-06, 6.73867751E-06, ]
- [ 6.73867751E-06, -5.79973470E-03, -2.90484242E-05, ]
- [ 6.73867751E-06, -2.90484242E-05, -5.79973470E-03, ]
pressure_GPa: 1.6510E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.0229E-01, 1.6161E-01, 1.6161E-01, H]
cartesian_forces: # hartree/bohr
- [ 5.55341574E-03, 1.96811872E-04, 1.96811872E-04, ]
- [ -5.55341574E-03, -1.96811872E-04, -1.96811872E-04, ]
force_length_stats: {min: 5.56038634E-03, max: 5.56038634E-03, mean: 5.56038634E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45134856
2 2.00000 2.48639342
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 43.610E-19; max= 14.564E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.402286059921 0.161607567693 0.161607567693
rms dE/dt= 9.6309E-03; max dE/dt= 1.6660E-02; dE/dt below (all hartree)
1 -0.016660247195 -0.000590435625 -0.000590435625
2 0.016660247251 0.000590435610 0.000590435610
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.63864184273064 0.25655712467671 0.25655712467671
cartesian forces (hartree/bohr) at end:
1 0.00555341574110 0.00019681187240 0.00019681187240
2 -0.00555341574110 -0.00019681187240 -0.00019681187240
frms,max,avg= 3.2102905E-03 5.5534157E-03 -9.291E-12 2.568E-12 2.568E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.28556809517136 0.01012047253973 0.01012047253973
2 -0.28556809517136 -0.01012047253973 -0.01012047253973
frms,max,avg= 1.6507976E-01 2.8556810E-01 -4.777E-10 1.320E-10 1.320E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25844 Average Vxc (hartree)= -0.44973
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44848
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 7, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.38413377320178E+00
hartree : 1.01755737007518E-01
xc : -7.91226598518145E-01
Ewald energy : -1.02231509658692E+00
psp_core : 6.22030071870939E-03
local_psp : -7.38933155076088E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06036503925315E+00
total_energy_eV : -2.88540001148413E+01
band_energy : -1.85620631124434E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.23535311E-03 sigma(3 2)= -2.90484242E-05
sigma(2 2)= -5.79973470E-03 sigma(3 1)= 6.73867751E-06
sigma(3 3)= -5.79973470E-03 sigma(2 1)= 6.73867751E-06
-Cartesian components of stress tensor (GPa) [Pressure= 1.6510E+02 GPa]
- sigma(1 1)= -1.54029380E+02 sigma(3 2)= -8.54634001E-01
- sigma(2 2)= -1.70634057E+02 sigma(3 1)= 1.98258704E-01
- sigma(3 3)= -1.70634057E+02 sigma(2 1)= 1.98258704E-01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 7, image: 4, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0582340047995 -1.058E+00 3.407E-06 9.170E-01 3.322E-03 3.322E-03
ETOT 2 -1.0588154360159 -5.814E-04 1.005E-10 9.351E-03 7.637E-04 4.086E-03
ETOT 3 -1.0588194748604 -4.039E-06 1.212E-08 1.823E-05 5.617E-05 4.142E-03
ETOT 4 -1.0588194783072 -3.447E-09 1.970E-11 6.155E-09 3.168E-06 4.139E-03
ETOT 5 -1.0588194783082 -1.030E-12 2.121E-15 2.909E-12 4.652E-07 4.138E-03
ETOT 6 -1.0588194783082 3.331E-15 2.680E-18 3.851E-15 4.713E-09 4.138E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 4.713E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.28793879E-03 sigma(3 2)= 3.66990578E-05
sigma(2 2)= -5.85459980E-03 sigma(3 1)= -6.76958594E-15
sigma(3 3)= -5.85459980E-03 sigma(2 1)= -6.76958594E-15
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 7, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 3.331E-15, res2: 3.851E-15, residm: 2.680E-18, diffor: 4.713E-09, }
etotal : -1.05881948E+00
entropy : 0.00000000E+00
fermie : 2.67394659E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.28793879E-03, -6.76958594E-15, -6.76958594E-15, ]
- [ -6.76958594E-15, -5.85459980E-03, 3.66990578E-05, ]
- [ -6.76958594E-15, 3.66990578E-05, -5.85459980E-03, ]
pressure_GPa: 1.5688E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.0000E-01, 1.4472E-01, 1.4472E-01, H]
cartesian_forces: # hartree/bohr
- [ 2.06772052E-12, 4.13848586E-03, 4.13848586E-03, ]
- [ -2.06772052E-12, -4.13848586E-03, -4.13848586E-03, ]
force_length_stats: {min: 5.85270283E-03, max: 5.85270283E-03, mean: 5.85270283E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47896327
2 2.00000 2.50724035
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 14.859E-19; max= 26.798E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.144718749082 0.144718749082
rms dE/dt= 1.0137E-02; max dE/dt= 1.2415E-02; dE/dt below (all hartree)
1 -0.000000000006 -0.012415457572 -0.012415457572
2 0.000000000007 0.012415457571 0.012415457571
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.79376581288446 0.22974559100904 0.22974559100904
cartesian forces (hartree/bohr) at end:
1 0.00000000000207 0.00413848585709 0.00413848585709
2 -0.00000000000207 -0.00413848585709 -0.00413848585709
frms,max,avg= 3.3790596E-03 4.1384859E-03 -2.122E-13 1.400E-13 1.400E-13 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000010633 0.21280948126331 0.21280948126331
2 -0.00000000010633 -0.21280948126331 -0.21280948126331
frms,max,avg= 1.7375821E-01 2.1280948E-01 -1.091E-11 7.201E-12 7.201E-12 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26739 Average Vxc (hartree)= -0.45146
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44744
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 7, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.35097116394796E+00
hartree : 8.98326683320720E-02
xc : -7.83819740995255E-01
Ewald energy : -1.04203792131940E+00
psp_core : 6.22030071870939E-03
local_psp : -6.79985948992316E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05881947830823E+00
total_energy_eV : -2.88119432626902E+01
band_energy : -1.73891690663916E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.28793879E-03 sigma(3 2)= 3.66990578E-05
sigma(2 2)= -5.85459980E-03 sigma(3 1)= -6.76958594E-15
sigma(3 3)= -5.85459980E-03 sigma(2 1)= -6.76958594E-15
-Cartesian components of stress tensor (GPa) [Pressure= 1.5688E+02 GPa]
- sigma(1 1)= -1.26155494E+02 sigma(3 2)= 1.07972338E+00
- sigma(2 2)= -1.72248244E+02 sigma(3 1)= -1.99168061E-10
- sigma(3 3)= -1.72248244E+02 sigma(2 1)= -1.99168061E-10
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 7, image: 5, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0591514762914 -1.059E+00 2.136E-06 1.459E+00 1.315E-02 1.315E-02
ETOT 2 -1.0603622729497 -1.211E-03 1.355E-09 8.599E-03 7.298E-03 5.851E-03
ETOT 3 -1.0603650163708 -2.743E-06 1.382E-08 7.927E-05 2.642E-04 5.587E-03
ETOT 4 -1.0603650392427 -2.287E-08 2.090E-10 3.280E-08 3.338E-05 5.554E-03
ETOT 5 -1.0603650392531 -1.046E-11 1.609E-13 7.320E-12 8.103E-07 5.553E-03
ETOT 6 -1.0603650392531 6.217E-15 1.425E-17 7.447E-15 1.018E-08 5.553E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.018E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.23535311E-03 sigma(3 2)= -2.90484242E-05
sigma(2 2)= -5.79973470E-03 sigma(3 1)= -6.73867733E-06
sigma(3 3)= -5.79973470E-03 sigma(2 1)= -6.73867733E-06
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 7, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 6.217E-15, res2: 7.447E-15, residm: 1.425E-17, diffor: 1.018E-08, }
etotal : -1.06036504E+00
entropy : 0.00000000E+00
fermie : 2.58441747E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.23535311E-03, -6.73867733E-06, -6.73867733E-06, ]
- [ -6.73867733E-06, -5.79973470E-03, -2.90484242E-05, ]
- [ -6.73867733E-06, -2.90484242E-05, -5.79973470E-03, ]
pressure_GPa: 1.6510E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.9771E-01, 1.6161E-01, 1.6161E-01, H]
cartesian_forces: # hartree/bohr
- [ -5.55341574E-03, 1.96811872E-04, 1.96811872E-04, ]
- [ 5.55341574E-03, -1.96811872E-04, -1.96811872E-04, ]
force_length_stats: {min: 5.56038633E-03, max: 5.56038633E-03, mean: 5.56038633E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45134856
2 2.00000 2.48639342
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 42.553E-19; max= 14.247E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.597713940078 0.161607567694 0.161607567694
rms dE/dt= 9.6309E-03; max dE/dt= 1.6660E-02; dE/dt below (all hartree)
1 0.016660247178 -0.000590435614 -0.000590435614
2 -0.016660247254 0.000590435618 0.000590435618
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.94888978303693 0.25655712467874 0.25655712467874
cartesian forces (hartree/bohr) at end:
1 -0.00555341573874 0.00019681187200 0.00019681187200
2 0.00555341573874 -0.00019681187200 -0.00019681187200
frms,max,avg= 3.2102905E-03 5.5534157E-03 1.274E-11 -5.254E-13 -5.254E-13 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.28556809505024 0.01012047251896 0.01012047251896
2 0.28556809505024 -0.01012047251896 -0.01012047251896
frms,max,avg= 1.6507976E-01 2.8556810E-01 6.551E-10 -2.702E-11 -2.702E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25844 Average Vxc (hartree)= -0.44973
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44908
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 7, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.38413377318797E+00
hartree : 1.01755737002672E-01
xc : -7.91226598515117E-01
Ewald energy : -1.02231509658919E+00
psp_core : 6.22030071870939E-03
local_psp : -7.38933155058153E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06036503925311E+00
total_energy_eV : -2.88540001148404E+01
band_energy : -1.85620631083395E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.23535311E-03 sigma(3 2)= -2.90484242E-05
sigma(2 2)= -5.79973470E-03 sigma(3 1)= -6.73867733E-06
sigma(3 3)= -5.79973470E-03 sigma(2 1)= -6.73867733E-06
-Cartesian components of stress tensor (GPa) [Pressure= 1.6510E+02 GPa]
- sigma(1 1)= -1.54029380E+02 sigma(3 2)= -8.54634002E-01
- sigma(2 2)= -1.70634057E+02 sigma(3 1)= -1.98258699E-01
- sigma(3 3)= -1.70634057E+02 sigma(2 1)= -1.98258699E-01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 6/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 7, image: 6, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0596239273050 -1.060E+00 6.982E-07 1.785E+00 8.082E-03 8.082E-03
ETOT 2 -1.0612239695622 -1.600E-03 9.783E-10 7.605E-03 6.390E-03 1.692E-03
ETOT 3 -1.0612258487203 -1.879E-06 6.084E-09 1.014E-04 2.110E-04 1.481E-03
ETOT 4 -1.0612258780443 -2.932E-08 1.372E-10 2.116E-08 4.233E-05 1.439E-03
ETOT 5 -1.0612258780491 -4.792E-12 2.327E-14 5.973E-12 7.136E-07 1.438E-03
ETOT 6 -1.0612258780491 8.882E-16 1.331E-17 4.944E-15 1.009E-08 1.438E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.009E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.56837864E-03 sigma(3 2)= -7.93521141E-05
sigma(2 2)= -5.75267893E-03 sigma(3 1)= 8.86547105E-05
sigma(3 3)= -5.75267893E-03 sigma(2 1)= 8.86547105E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 7, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 8.882E-16, res2: 4.944E-15, residm: 1.331E-17, diffor: 1.009E-08, }
etotal : -1.06122588E+00
entropy : 0.00000000E+00
fermie : 2.59035662E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.56837864E-03, 8.86547105E-05, 8.86547105E-05, ]
- [ 8.86547105E-05, -5.75267893E-03, -7.93521141E-05, ]
- [ 8.86547105E-05, -7.93521141E-05, -5.75267893E-03, ]
pressure_GPa: 1.6744E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.6930E-01, 2.1097E-01, 2.1097E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.43815772E-03, -8.15224862E-04, -8.15224862E-04, ]
- [ 1.43815772E-03, 8.15224862E-04, 8.15224862E-04, ]
force_length_stats: {min: 1.84322565E-03, max: 1.84322565E-03, mean: 1.84322565E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41309109
2 2.00000 2.45867666
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.314E-19; max= 13.311E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.669297413268 0.210966782127 0.210966782127
rms dE/dt= 3.1926E-03; max dE/dt= 4.3145E-03; dE/dt below (all hartree)
1 0.004314473162 0.002445674637 0.002445674637
2 -0.004314473180 -0.002445674537 -0.002445674537
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.06253081060894 0.33491643861389 0.33491643861389
cartesian forces (hartree/bohr) at end:
1 -0.00143815772366 -0.00081522486228 -0.00081522486228
2 0.00143815772366 0.00081522486228 0.00081522486228
frms,max,avg= 1.0641868E-03 1.4381577E-03 2.965E-12 -1.672E-11 -1.672E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.07395303734642 -0.04192054438414 -0.04192054438414
2 0.07395303734642 0.04192054438414 0.04192054438414
frms,max,avg= 5.4722682E-02 7.3953037E-02 1.524E-10 -8.599E-10 -8.599E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25904 Average Vxc (hartree)= -0.44945
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44682
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 7, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 1.39696218406544E+00
hartree : 1.05414558211863E-01
xc : -7.93639382543916E-01
Ewald energy : -1.02300771797128E+00
psp_core : 6.22030071870939E-03
local_psp : -7.53175820529873E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06122587804906E+00
total_energy_eV : -2.88774247297585E+01
band_energy : -1.82909659487790E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.56837864E-03 sigma(3 2)= -7.93521141E-05
sigma(2 2)= -5.75267893E-03 sigma(3 1)= 8.86547105E-05
sigma(3 3)= -5.75267893E-03 sigma(2 1)= 8.86547105E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6744E+02 GPa]
- sigma(1 1)= -1.63827328E+02 sigma(3 2)= -2.33461941E+00
- sigma(2 2)= -1.69249629E+02 sigma(3 1)= 2.60831120E+00
- sigma(3 3)= -1.69249629E+02 sigma(2 1)= 2.60831120E+00
------------------------------------------------------------
NUDGED ELASTIC BAND:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 7.253E-05 Hartree
Moving images of the cell...
================================================================================
NUDGED ELASTIC BAND (CLIMBING IMAGE + STEEPEST-DESCENT) - TIME STEP 8
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 8, image: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0596155223018 -1.060E+00 8.578E-07 1.788E+00 7.952E-03 7.952E-03
ETOT 2 -1.0612188272008 -1.603E-03 9.858E-10 7.624E-03 6.431E-03 1.521E-03
ETOT 3 -1.0612207106587 -1.883E-06 6.169E-09 1.019E-04 2.118E-04 1.310E-03
ETOT 4 -1.0612207401146 -2.946E-08 1.379E-10 2.126E-08 4.250E-05 1.267E-03
ETOT 5 -1.0612207401195 -4.815E-12 2.372E-14 5.971E-12 7.153E-07 1.267E-03
ETOT 6 -1.0612207401195 -4.885E-15 1.314E-17 4.926E-15 1.008E-08 1.267E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.008E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57533602E-03 sigma(3 2)= -8.19667168E-05
sigma(2 2)= -5.75548615E-03 sigma(3 1)= -9.23667035E-05
sigma(3 3)= -5.75548615E-03 sigma(2 1)= -9.23667035E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 8, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -4.885E-15, res2: 4.926E-15, residm: 1.314E-17, diffor: 1.008E-08, }
etotal : -1.06122074E+00
entropy : 0.00000000E+00
fermie : 2.58804308E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.57533602E-03, -9.23667035E-05, -9.23667035E-05, ]
- [ -9.23667035E-05, -5.75548615E-03, -8.19667168E-05, ]
- [ -9.23667035E-05, -8.19667168E-05, -5.75548615E-03, ]
pressure_GPa: 1.6757E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.3117E-01, 2.1035E-01, 2.1035E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.26656946E-03, -9.56790851E-04, -9.56790851E-04, ]
- [ -1.26656946E-03, 9.56790851E-04, 9.56790851E-04, ]
force_length_stats: {min: 1.85340111E-03, max: 1.85340111E-03, mean: 1.85340111E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41334665
2 2.00000 2.45688638
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.234E-19; max= 13.140E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.331165437778 0.210353575248 0.210353575248
rms dE/dt= 3.2102E-03; max dE/dt= 3.7997E-03; dE/dt below (all hartree)
1 -0.003799708371 0.002870372600 0.002870372600
2 0.003799708390 -0.002870372507 -0.002870372507
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.52573560583473 0.33394295329980 0.33394295329980
cartesian forces (hartree/bohr) at end:
1 0.00126656946018 -0.00095679085119 -0.00095679085119
2 -0.00126656946018 0.00095679085119 0.00095679085119
frms,max,avg= 1.0700616E-03 1.2665695E-03 -3.180E-12 -1.553E-11 -1.553E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.06512961481863 -0.04920015961139 -0.04920015961139
2 -0.06512961481863 0.04920015961139 0.04920015961139
frms,max,avg= 5.5024777E-02 6.5129615E-02 -1.635E-10 -7.985E-10 -7.985E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25880 Average Vxc (hartree)= -0.44943
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44594
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 8, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.39731571002149E+00
hartree : 1.05559790046160E-01
xc : -7.93726482389159E-01
Ewald energy : -1.02260197494307E+00
psp_core : 6.22030071870939E-03
local_psp : -7.53988083573594E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06122074011946E+00
total_energy_eV : -2.88772849195839E+01
band_energy : -1.83192998124941E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57533602E-03 sigma(3 2)= -8.19667168E-05
sigma(2 2)= -5.75548615E-03 sigma(3 1)= -9.23667035E-05
sigma(3 3)= -5.75548615E-03 sigma(2 1)= -9.23667035E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6757E+02 GPa]
- sigma(1 1)= -1.64032021E+02 sigma(3 2)= -2.41154366E+00
- sigma(2 2)= -1.69332220E+02 sigma(3 1)= -2.71752178E+00
- sigma(3 3)= -1.69332220E+02 sigma(2 1)= -2.71752178E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 8, image: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0591374351342 -1.059E+00 2.045E-06 1.478E+00 1.253E-02 1.253E-02
ETOT 2 -1.0603668757414 -1.229E-03 1.360E-09 8.690E-03 7.449E-03 5.077E-03
ETOT 3 -1.0603696336688 -2.758E-06 1.399E-08 8.131E-05 2.654E-04 4.812E-03
ETOT 4 -1.0603696571610 -2.349E-08 2.160E-10 3.352E-08 3.396E-05 4.778E-03
ETOT 5 -1.0603696571719 -1.095E-11 1.697E-13 7.899E-12 8.330E-07 4.777E-03
ETOT 6 -1.0603696571719 -6.661E-15 2.848E-17 9.742E-15 8.715E-09 4.777E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 8.715E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.29049659E-03 sigma(3 2)= -3.65970890E-05
sigma(2 2)= -5.80182156E-03 sigma(3 1)= -6.79360566E-06
sigma(3 3)= -5.80182156E-03 sigma(2 1)= -6.79360566E-06
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 8, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -6.661E-15, res2: 9.742E-15, residm: 2.848E-17, diffor: 8.715E-09, }
etotal : -1.06036966E+00
entropy : 0.00000000E+00
fermie : 2.57285723E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.29049659E-03, -6.79360566E-06, -6.79360566E-06, ]
- [ -6.79360566E-06, -5.80182156E-03, -3.65970890E-05, ]
- [ -6.79360566E-06, -3.65970890E-05, -5.80182156E-03, ]
pressure_GPa: 1.6568E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.0195E-01, 1.5974E-01, 1.5974E-01, H]
cartesian_forces: # hartree/bohr
- [ 4.77735287E-03, -2.97673220E-04, -2.97673220E-04, ]
- [ -4.77735287E-03, 2.97673220E-04, 2.97673220E-04, ]
force_length_stats: {min: 4.79586479E-03, max: 4.79586479E-03, mean: 4.79586479E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45192464
2 2.00000 2.48526020
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 84.918E-19; max= 28.481E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.401951751215 0.159737581229 0.159737581229
rms dE/dt= 8.3067E-03; max dE/dt= 1.4332E-02; dE/dt below (all hartree)
1 -0.014332058568 0.000893019655 0.000893019655
2 0.014332058642 -0.000893019664 -0.000893019664
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.63811111708809 0.25358846202518 0.25358846202518
cartesian forces (hartree/bohr) at end:
1 0.00477735286826 -0.00029767321981 -0.00029767321981
2 -0.00477735286826 0.00029767321981 0.00029767321981
frms,max,avg= 2.7688938E-03 4.7773529E-03 -1.233E-11 1.473E-12 1.473E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.24566134108303 -0.01530697111957 -0.01530697111957
2 -0.24566134108303 0.01530697111957 0.01530697111957
frms,max,avg= 1.4238223E-01 2.4566134E-01 -6.340E-10 7.576E-11 7.576E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25729 Average Vxc (hartree)= -0.44960
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44885
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 8, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.38612221298508E+00
hartree : 1.02547612938631E-01
xc : -7.91706838801469E-01
Ewald energy : -1.02026861259210E+00
psp_core : 6.22030071870939E-03
local_psp : -7.43284332420805E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06036965717195E+00
total_energy_eV : -2.88541257748025E+01
band_energy : -1.87034110061728E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.29049659E-03 sigma(3 2)= -3.65970890E-05
sigma(2 2)= -5.80182156E-03 sigma(3 1)= -6.79360566E-06
sigma(3 3)= -5.80182156E-03 sigma(2 1)= -6.79360566E-06
-Cartesian components of stress tensor (GPa) [Pressure= 1.6568E+02 GPa]
- sigma(1 1)= -1.55651757E+02 sigma(3 2)= -1.07672335E+00
- sigma(2 2)= -1.70695455E+02 sigma(3 1)= -1.99874746E-01
- sigma(3 3)= -1.70695455E+02 sigma(2 1)= -1.99874746E-01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 8, image: 4, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0583723488536 -1.058E+00 3.470E-06 9.426E-01 2.520E-03 2.520E-03
ETOT 2 -1.0589685246593 -5.962E-04 9.761E-11 9.673E-03 7.044E-04 3.225E-03
ETOT 3 -1.0589726747877 -4.150E-06 1.128E-08 1.900E-05 5.141E-05 3.276E-03
ETOT 4 -1.0589726783355 -3.548E-09 2.107E-11 6.427E-09 3.125E-06 3.273E-03
ETOT 5 -1.0589726783366 -1.053E-12 2.190E-15 3.008E-12 4.519E-07 3.272E-03
ETOT 6 -1.0589726783366 0.000E+00 2.642E-18 4.029E-15 4.449E-09 3.272E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 4.449E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.38768105E-03 sigma(3 2)= 2.38723477E-05
sigma(2 2)= -5.85403762E-03 sigma(3 1)= 8.16526933E-15
sigma(3 3)= -5.85403762E-03 sigma(2 1)= 8.16526933E-15
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 8, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 0.000E+00, res2: 4.029E-15, residm: 2.642E-18, diffor: 4.449E-09, }
etotal : -1.05897268E+00
entropy : 0.00000000E+00
fermie : 2.64567555E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.38768105E-03, 8.16526933E-15, 8.16526933E-15, ]
- [ 8.16526933E-15, -5.85403762E-03, 2.38723477E-05, ]
- [ 8.16526933E-15, 2.38723477E-05, -5.85403762E-03, ]
pressure_GPa: 1.5785E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.0000E-01, 1.3782E-01, 1.3782E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.94816650E-12, 3.27249144E-03, 3.27249144E-03, ]
- [ -1.94816650E-12, -3.27249144E-03, -3.27249144E-03, ]
force_length_stats: {min: 4.62800178E-03, max: 4.62800178E-03, mean: 4.62800178E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.48221034
2 2.00000 2.50669243
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 14.960E-19; max= 26.417E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000003 0.137821272653 0.137821272653
rms dE/dt= 8.0159E-03; max dE/dt= 9.8175E-03; dE/dt below (all hartree)
1 -0.000000000005 -0.009817474322 -0.009817474322
2 0.000000000006 0.009817474348 0.009817474348
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.79376581289030 0.21879562904083 0.21879562904083
cartesian forces (hartree/bohr) at end:
1 0.00000000000195 0.00327249144490 0.00327249144490
2 -0.00000000000195 -0.00327249144490 -0.00327249144490
frms,max,avg= 2.6719781E-03 3.2724914E-03 -2.099E-13 -4.343E-12 -4.343E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000010018 0.16827826187582 0.16827826187582
2 -0.00000000010018 -0.16827826187582 -0.16827826187582
frms,max,avg= 1.3739863E-01 1.6827826E-01 -1.079E-11 -2.233E-10 -2.233E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26457 Average Vxc (hartree)= -0.45111
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44849
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 8, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.35533467836458E+00
hartree : 9.16780619405586E-02
xc : -7.84936407565144E-01
Ewald energy : -1.03690791964946E+00
psp_core : 6.22030071870939E-03
local_psp : -6.90361392145806E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05897267833656E+00
total_energy_eV : -2.88161120474685E+01
band_energy : -1.77687817104534E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.38768105E-03 sigma(3 2)= 2.38723477E-05
sigma(2 2)= -5.85403762E-03 sigma(3 1)= 8.16526933E-15
sigma(3 3)= -5.85403762E-03 sigma(2 1)= 8.16526933E-15
-Cartesian components of stress tensor (GPa) [Pressure= 1.5785E+02 GPa]
- sigma(1 1)= -1.29090011E+02 sigma(3 2)= 7.02348600E-01
- sigma(2 2)= -1.72231704E+02 sigma(3 1)= 2.40230477E-10
- sigma(3 3)= -1.72231704E+02 sigma(2 1)= 2.40230477E-10
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 8, image: 5, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0591378660000 -1.059E+00 2.139E-06 1.478E+00 1.252E-02 1.252E-02
ETOT 2 -1.0603668751641 -1.229E-03 1.358E-09 8.691E-03 7.438E-03 5.077E-03
ETOT 3 -1.0603696336848 -2.759E-06 1.397E-08 8.128E-05 2.656E-04 4.812E-03
ETOT 4 -1.0603696571610 -2.348E-08 2.159E-10 3.349E-08 3.395E-05 4.778E-03
ETOT 5 -1.0603696571719 -1.093E-11 1.693E-13 7.872E-12 8.325E-07 4.777E-03
ETOT 6 -1.0603696571719 -4.885E-15 2.801E-17 9.672E-15 8.728E-09 4.777E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 8.728E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.29049659E-03 sigma(3 2)= -3.65970891E-05
sigma(2 2)= -5.80182156E-03 sigma(3 1)= 6.79360588E-06
sigma(3 3)= -5.80182156E-03 sigma(2 1)= 6.79360588E-06
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 8, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -4.885E-15, res2: 9.672E-15, residm: 2.801E-17, diffor: 8.728E-09, }
etotal : -1.06036966E+00
entropy : 0.00000000E+00
fermie : 2.57285723E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.29049659E-03, 6.79360588E-06, 6.79360588E-06, ]
- [ 6.79360588E-06, -5.80182156E-03, -3.65970891E-05, ]
- [ 6.79360588E-06, -3.65970891E-05, -5.80182156E-03, ]
pressure_GPa: 1.6568E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.9805E-01, 1.5974E-01, 1.5974E-01, H]
cartesian_forces: # hartree/bohr
- [ -4.77735287E-03, -2.97673220E-04, -2.97673220E-04, ]
- [ 4.77735287E-03, 2.97673220E-04, 2.97673220E-04, ]
force_length_stats: {min: 4.79586479E-03, max: 4.79586479E-03, mean: 4.79586479E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45192464
2 2.00000 2.48526020
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 83.638E-19; max= 28.007E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.598048248783 0.159737581232 0.159737581232
rms dE/dt= 8.3067E-03; max dE/dt= 1.4332E-02; dE/dt below (all hartree)
1 0.014332058558 0.000893019661 0.000893019661
2 -0.014332058638 -0.000893019660 -0.000893019660
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.94942050867949 0.25358846202915 0.25358846202915
cartesian forces (hartree/bohr) at end:
1 -0.00477735286602 -0.00029767322021 -0.00029767322021
2 0.00477735286602 0.00029767322021 0.00029767322021
frms,max,avg= 2.7688938E-03 4.7773529E-03 1.347E-11 -1.965E-13 -1.965E-13 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.24566134096805 -0.01530697114027 -0.01530697114027
2 0.24566134096805 0.01530697114027 0.01530697114027
frms,max,avg= 1.4238223E-01 2.4566134E-01 6.927E-10 -1.010E-11 -1.010E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25729 Average Vxc (hartree)= -0.44960
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44944
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 8, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.38612221296945E+00
hartree : 1.02547612933196E-01
xc : -7.91706838798066E-01
Ewald energy : -1.02026861259557E+00
psp_core : 6.22030071870939E-03
local_psp : -7.43284332399637E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06036965717192E+00
total_energy_eV : -2.88541257748018E+01
band_energy : -1.87034110021380E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.29049659E-03 sigma(3 2)= -3.65970891E-05
sigma(2 2)= -5.80182156E-03 sigma(3 1)= 6.79360588E-06
sigma(3 3)= -5.80182156E-03 sigma(2 1)= 6.79360588E-06
-Cartesian components of stress tensor (GPa) [Pressure= 1.6568E+02 GPa]
- sigma(1 1)= -1.55651757E+02 sigma(3 2)= -1.07672335E+00
- sigma(2 2)= -1.70695455E+02 sigma(3 1)= 1.99874752E-01
- sigma(3 3)= -1.70695455E+02 sigma(2 1)= 1.99874752E-01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 6/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 8, image: 6, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0596160911332 -1.060E+00 7.005E-07 1.788E+00 7.943E-03 7.943E-03
ETOT 2 -1.0612188265321 -1.603E-03 9.848E-10 7.626E-03 6.422E-03 1.521E-03
ETOT 3 -1.0612207106764 -1.884E-06 6.164E-09 1.018E-04 2.119E-04 1.310E-03
ETOT 4 -1.0612207401146 -2.944E-08 1.378E-10 2.126E-08 4.250E-05 1.267E-03
ETOT 5 -1.0612207401195 -4.812E-12 2.361E-14 5.974E-12 7.149E-07 1.267E-03
ETOT 6 -1.0612207401195 -3.775E-15 1.324E-17 4.931E-15 1.009E-08 1.267E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.009E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57533602E-03 sigma(3 2)= -8.19667169E-05
sigma(2 2)= -5.75548615E-03 sigma(3 1)= 9.23667036E-05
sigma(3 3)= -5.75548615E-03 sigma(2 1)= 9.23667036E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 8, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -3.775E-15, res2: 4.931E-15, residm: 1.324E-17, diffor: 1.009E-08, }
etotal : -1.06122074E+00
entropy : 0.00000000E+00
fermie : 2.58804308E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.57533602E-03, 9.23667036E-05, 9.23667036E-05, ]
- [ 9.23667036E-05, -5.75548615E-03, -8.19667169E-05, ]
- [ 9.23667036E-05, -8.19667169E-05, -5.75548615E-03, ]
pressure_GPa: 1.6757E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.6883E-01, 2.1035E-01, 2.1035E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.26656946E-03, -9.56790851E-04, -9.56790851E-04, ]
- [ 1.26656946E-03, 9.56790851E-04, 9.56790851E-04, ]
force_length_stats: {min: 1.85340111E-03, max: 1.85340111E-03, mean: 1.85340111E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41334665
2 2.00000 2.45688638
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.409E-19; max= 13.243E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.668834562220 0.210353575249 0.210353575249
rms dE/dt= 3.2102E-03; max dE/dt= 3.7997E-03; dE/dt below (all hartree)
1 0.003799708369 0.002870372604 0.002870372604
2 -0.003799708391 -0.002870372504 -0.002870372504
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.06179601993268 0.33394295330197 0.33394295330197
cartesian forces (hartree/bohr) at end:
1 -0.00126656946000 -0.00095679085130 -0.00095679085130
2 0.00126656946000 0.00095679085130 0.00095679085130
frms,max,avg= 1.0700616E-03 1.2665695E-03 3.658E-12 -1.660E-11 -1.660E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.06512961480935 -0.04920015961744 -0.04920015961744
2 0.06512961480935 0.04920015961744 0.04920015961744
frms,max,avg= 5.5024777E-02 6.5129615E-02 1.881E-10 -8.538E-10 -8.538E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25880 Average Vxc (hartree)= -0.44943
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44689
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 8, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 1.39731571000676E+00
hartree : 1.05559790041165E-01
xc : -7.93726482386012E-01
Ewald energy : -1.02260197494616E+00
psp_core : 6.22030071870939E-03
local_psp : -7.53988083553914E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06122074011945E+00
total_energy_eV : -2.88772849195838E+01
band_energy : -1.83192998085035E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57533602E-03 sigma(3 2)= -8.19667169E-05
sigma(2 2)= -5.75548615E-03 sigma(3 1)= 9.23667036E-05
sigma(3 3)= -5.75548615E-03 sigma(2 1)= 9.23667036E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6757E+02 GPa]
- sigma(1 1)= -1.64032021E+02 sigma(3 2)= -2.41154366E+00
- sigma(2 2)= -1.69332220E+02 sigma(3 1)= 2.71752178E+00
- sigma(3 3)= -1.69332220E+02 sigma(2 1)= 2.71752178E+00
------------------------------------------------------------
NUDGED ELASTIC BAND:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 3.454E-05 Hartree
Moving images of the cell...
================================================================================
NUDGED ELASTIC BAND (CLIMBING IMAGE + STEEPEST-DESCENT) - TIME STEP 9
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 9, image: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0596136257002 -1.060E+00 8.653E-07 1.785E+00 8.026E-03 8.026E-03
ETOT 2 -1.0612142307285 -1.601E-03 9.926E-10 7.626E-03 6.443E-03 1.583E-03
ETOT 3 -1.0612161174846 -1.887E-06 6.270E-09 1.017E-04 2.127E-04 1.371E-03
ETOT 4 -1.0612161469029 -2.942E-08 1.377E-10 2.128E-08 4.253E-05 1.328E-03
ETOT 5 -1.0612161469077 -4.835E-12 2.396E-14 5.954E-12 7.157E-07 1.328E-03
ETOT 6 -1.0612161469077 1.554E-15 1.323E-17 4.894E-15 1.009E-08 1.328E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.009E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57237168E-03 sigma(3 2)= -8.10647231E-05
sigma(2 2)= -5.75553588E-03 sigma(3 1)= -9.10427948E-05
sigma(3 3)= -5.75553588E-03 sigma(2 1)= -9.10427948E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 9, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 1.554E-15, res2: 4.894E-15, residm: 1.323E-17, diffor: 1.009E-08, }
etotal : -1.06121615E+00
entropy : 0.00000000E+00
fermie : 2.58831626E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.57237168E-03, -9.10427948E-05, -9.10427948E-05, ]
- [ -9.10427948E-05, -5.75553588E-03, -8.10647231E-05, ]
- [ -9.10427948E-05, -8.10647231E-05, -5.75553588E-03, ]
pressure_GPa: 1.6754E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.3180E-01, 2.0998E-01, 2.0998E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.32760132E-03, -9.29885413E-04, -9.29885413E-04, ]
- [ -1.32760132E-03, 9.29885413E-04, 9.29885413E-04, ]
force_length_stats: {min: 1.86866236E-03, max: 1.86866236E-03, mean: 1.86866236E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41358614
2 2.00000 2.46494599
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.036E-19; max= 13.235E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.331804797350 0.209981609102 0.209981609102
rms dE/dt= 3.2366E-03; max dE/dt= 3.9828E-03; dE/dt below (all hartree)
1 -0.003982803954 0.002789656284 0.002789656284
2 0.003982803978 -0.002789656192 -0.002789656192
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.52675060937596 0.33335244527978 0.33335244527978
cartesian forces (hartree/bohr) at end:
1 0.00132760132196 -0.00092988541259 -0.00092988541259
2 -0.00132760132196 0.00092988541259 0.00092988541259
frms,max,avg= 1.0788727E-03 1.3276013E-03 -4.028E-12 -1.534E-11 -1.534E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.06826799907205 -0.04781662644767 -0.04781662644767
2 -0.06826799907205 0.04781662644767 0.04781662644767
frms,max,avg= 5.5477861E-02 6.8267999E-02 -2.071E-10 -7.886E-10 -7.886E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25883 Average Vxc (hartree)= -0.44943
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44595
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 9, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.39718468795443E+00
hartree : 1.05516804086417E-01
xc : -7.93699115286590E-01
Ewald energy : -1.02265148821926E+00
psp_core : 6.22030071870939E-03
local_psp : -7.53787336161418E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06121614690772E+00
total_energy_eV : -2.88771599319361E+01
band_energy : -1.83173058752629E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57237168E-03 sigma(3 2)= -8.10647231E-05
sigma(2 2)= -5.75553588E-03 sigma(3 1)= -9.10427948E-05
sigma(3 3)= -5.75553588E-03 sigma(2 1)= -9.10427948E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6754E+02 GPa]
- sigma(1 1)= -1.63944808E+02 sigma(3 2)= -2.38500609E+00
- sigma(2 2)= -1.69333683E+02 sigma(3 1)= -2.67857105E+00
- sigma(3 3)= -1.69333683E+02 sigma(2 1)= -2.67857105E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 9, image: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0591231123671 -1.059E+00 2.062E-06 1.483E+00 1.224E-02 1.224E-02
ETOT 2 -1.0603563916470 -1.233E-03 1.361E-09 8.751E-03 7.517E-03 4.721E-03
ETOT 3 -1.0603591704533 -2.779E-06 1.411E-08 8.192E-05 2.658E-04 4.455E-03
ETOT 4 -1.0603591941177 -2.366E-08 2.170E-10 3.404E-08 3.405E-05 4.421E-03
ETOT 5 -1.0603591941288 -1.115E-11 1.744E-13 8.226E-12 8.375E-07 4.421E-03
ETOT 6 -1.0603591941288 -2.887E-15 3.273E-17 1.045E-14 8.718E-09 4.421E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 8.718E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.31359155E-03 sigma(3 2)= -3.97789229E-05
sigma(2 2)= -5.80303618E-03 sigma(3 1)= -1.26075022E-05
sigma(3 3)= -5.80303618E-03 sigma(2 1)= -1.26075022E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 9, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.887E-15, res2: 1.045E-14, residm: 3.273E-17, diffor: 8.718E-09, }
etotal : -1.06035919E+00
entropy : 0.00000000E+00
fermie : 2.56712635E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.31359155E-03, -1.26075022E-05, -1.26075022E-05, ]
- [ -1.26075022E-05, -5.80303618E-03, -3.97789229E-05, ]
- [ -1.26075022E-05, -3.97789229E-05, -5.80303618E-03, ]
pressure_GPa: 1.6593E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.0246E-01, 1.5834E-01, 1.5834E-01, H]
cartesian_forces: # hartree/bohr
- [ 4.42062225E-03, -5.26504696E-04, -5.26504696E-04, ]
- [ -4.42062225E-03, 5.26504696E-04, 5.26504696E-04, ]
force_length_stats: {min: 4.48289141E-03, max: 4.48289141E-03, mean: 4.48289141E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45262336
2 2.00000 2.48263396
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 97.113E-19; max= 32.734E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.402459533578 0.158340431837 0.158340431837
rms dE/dt= 7.7646E-03; max dE/dt= 1.3262E-02; dE/dt below (all hartree)
1 -0.013261866695 0.001579514084 0.001579514084
2 0.013261866775 -0.001579514090 -0.001579514090
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.63891723764748 0.25137044317994 0.25137044317994
cartesian forces (hartree/bohr) at end:
1 0.00442062224513 -0.00052650469569 -0.00052650469569
2 -0.00442062224513 0.00052650469569 0.00052650469569
frms,max,avg= 2.5881986E-03 4.4206222E-03 -1.335E-11 1.102E-12 1.102E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.22731751643796 -0.02707395773284 -0.02707395773284
2 -0.22731751643796 0.02707395773284 0.02707395773284
frms,max,avg= 1.3309051E-01 2.2731752E-01 -6.867E-10 5.667E-11 5.667E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25671 Average Vxc (hartree)= -0.44953
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44906
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 9, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.38693981101470E+00
hartree : 1.02889458258419E-01
xc : -7.91912106896913E-01
Ewald energy : -1.01925876895106E+00
psp_core : 6.22030071870939E-03
local_psp : -7.45237888272688E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06035919412883E+00
total_energy_eV : -2.88538410609199E+01
band_energy : -1.87757520745681E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.31359155E-03 sigma(3 2)= -3.97789229E-05
sigma(2 2)= -5.80303618E-03 sigma(3 1)= -1.26075022E-05
sigma(3 3)= -5.80303618E-03 sigma(2 1)= -1.26075022E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6593E+02 GPa]
- sigma(1 1)= -1.56331234E+02 sigma(3 2)= -1.17033612E+00
- sigma(2 2)= -1.70731190E+02 sigma(3 1)= -3.70925458E-01
- sigma(3 3)= -1.70731190E+02 sigma(2 1)= -3.70925458E-01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 9, image: 4, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0584572667709 -1.058E+00 3.520E-06 9.624E-01 1.897E-03 1.897E-03
ETOT 2 -1.0590647844395 -6.075E-04 9.436E-11 9.924E-03 6.779E-04 2.575E-03
ETOT 3 -1.0590690206770 -4.236E-06 4.554E-08 1.959E-05 4.964E-05 2.625E-03
ETOT 4 -1.0590690243076 -3.631E-09 2.217E-11 6.700E-09 3.239E-06 2.621E-03
ETOT 5 -1.0590690243087 -1.083E-12 2.205E-15 3.042E-12 4.403E-07 2.621E-03
ETOT 6 -1.0590690243087 1.554E-15 2.816E-18 4.194E-15 4.078E-09 2.621E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 4.078E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.46931690E-03 sigma(3 2)= 1.48916000E-05
sigma(2 2)= -5.85172120E-03 sigma(3 1)= 2.91356937E-14
sigma(3 3)= -5.85172120E-03 sigma(2 1)= 2.91356937E-14
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 9, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 1.554E-15, res2: 4.194E-15, residm: 2.816E-18, diffor: 4.078E-09, }
etotal : -1.05906902E+00
entropy : 0.00000000E+00
fermie : 2.62384897E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.46931690E-03, 2.91356937E-14, 2.91356937E-14, ]
- [ 2.91356937E-14, -5.85172120E-03, 1.48916000E-05, ]
- [ 2.91356937E-14, 1.48916000E-05, -5.85172120E-03, ]
pressure_GPa: 1.5861E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.0000E-01, 1.3237E-01, 1.3237E-01, H]
cartesian_forces: # hartree/bohr
- [ 8.94246073E-13, 2.62099829E-03, 2.62099829E-03, ]
- [ -8.94246073E-13, -2.62099829E-03, -2.62099829E-03, ]
force_length_stats: {min: 3.70665133E-03, max: 3.70665133E-03, mean: 3.70665133E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.48464431
2 2.00000 2.51278590
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.241E-19; max= 28.159E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000007 0.132367120245 0.132367120245
rms dE/dt= 6.4201E-03; max dE/dt= 7.8630E-03; dE/dt below (all hartree)
1 -0.000000000002 -0.007862994854 -0.007862994854
2 0.000000000003 0.007862994891 0.007862994891
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.79376581289597 0.21013698960109 0.21013698960109
cartesian forces (hartree/bohr) at end:
1 0.00000000000089 0.00262099829075 0.00262099829075
2 -0.00000000000089 -0.00262099829075 -0.00262099829075
frms,max,avg= 2.1400361E-03 2.6209983E-03 -2.229E-13 -6.120E-12 -6.120E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000004598 0.13477713973341 0.13477713973341
2 -0.00000000004598 -0.13477713973341 -0.13477713973341
frms,max,avg= 1.1004507E-01 1.3477714E-01 -1.146E-11 -3.147E-10 -3.147E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26238 Average Vxc (hartree)= -0.45084
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44931
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 9, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.35870835695733E+00
hartree : 9.30965371073730E-02
xc : -7.85794979589593E-01
Ewald energy : -1.03292542969489E+00
psp_core : 6.22030071870939E-03
local_psp : -6.98373809807591E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05906902430867E+00
total_energy_eV : -2.88187337546989E+01
band_energy : -1.80623684336091E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.46931690E-03 sigma(3 2)= 1.48916000E-05
sigma(2 2)= -5.85172120E-03 sigma(3 1)= 2.91356937E-14
sigma(3 3)= -5.85172120E-03 sigma(2 1)= 2.91356937E-14
-Cartesian components of stress tensor (GPa) [Pressure= 1.5861E+02 GPa]
- sigma(1 1)= -1.31491821E+02 sigma(3 2)= 4.38125924E-01
- sigma(2 2)= -1.72163553E+02 sigma(3 1)= 8.57201560E-10
- sigma(3 3)= -1.72163553E+02 sigma(2 1)= 8.57201560E-10
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 9, image: 5, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0591235447842 -1.059E+00 2.156E-06 1.483E+00 1.223E-02 1.223E-02
ETOT 2 -1.0603563910797 -1.233E-03 1.358E-09 8.752E-03 7.506E-03 4.721E-03
ETOT 3 -1.0603591704696 -2.779E-06 1.410E-08 8.188E-05 2.660E-04 4.455E-03
ETOT 4 -1.0603591941177 -2.365E-08 2.169E-10 3.401E-08 3.405E-05 4.421E-03
ETOT 5 -1.0603591941289 -1.114E-11 1.740E-13 8.198E-12 8.371E-07 4.421E-03
ETOT 6 -1.0603591941289 -3.997E-15 3.225E-17 1.038E-14 8.730E-09 4.421E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 8.730E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.31359155E-03 sigma(3 2)= -3.97789230E-05
sigma(2 2)= -5.80303618E-03 sigma(3 1)= 1.26075024E-05
sigma(3 3)= -5.80303618E-03 sigma(2 1)= 1.26075024E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 9, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -3.997E-15, res2: 1.038E-14, residm: 3.225E-17, diffor: 8.730E-09, }
etotal : -1.06035919E+00
entropy : 0.00000000E+00
fermie : 2.56712635E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.31359155E-03, 1.26075024E-05, 1.26075024E-05, ]
- [ 1.26075024E-05, -5.80303618E-03, -3.97789230E-05, ]
- [ 1.26075024E-05, -3.97789230E-05, -5.80303618E-03, ]
pressure_GPa: 1.6593E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.9754E-01, 1.5834E-01, 1.5834E-01, H]
cartesian_forces: # hartree/bohr
- [ -4.42062224E-03, -5.26504696E-04, -5.26504696E-04, ]
- [ 4.42062224E-03, 5.26504696E-04, 5.26504696E-04, ]
force_length_stats: {min: 4.48289141E-03, max: 4.48289141E-03, mean: 4.48289141E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45262336
2 2.00000 2.48263396
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 95.796E-19; max= 32.250E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.597540466423 0.158340431842 0.158340431842
rms dE/dt= 7.7646E-03; max dE/dt= 1.3262E-02; dE/dt below (all hartree)
1 0.013261866686 0.001579514090 0.001579514090
2 -0.013261866772 -0.001579514087 -0.001579514087
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.94861438812372 0.25137044318651 0.25137044318651
cartesian forces (hartree/bohr) at end:
1 -0.00442062224297 -0.00052650469609 -0.00052650469609
2 0.00442062224297 0.00052650469609 0.00052650469609
frms,max,avg= 2.5881986E-03 4.4206222E-03 1.437E-11 -4.890E-13 -4.890E-13 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.22731751632707 -0.02707395775346 -0.02707395775346
2 0.22731751632707 0.02707395775346 0.02707395775346
frms,max,avg= 1.3309051E-01 2.2731752E-01 7.388E-10 -2.515E-11 -2.515E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25671 Average Vxc (hartree)= -0.44953
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44964
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 9, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.38693981099999E+00
hartree : 1.02889458253269E-01
xc : -7.91912106893694E-01
Ewald energy : -1.01925876895456E+00
psp_core : 6.22030071870939E-03
local_psp : -7.45237888252563E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06035919412885E+00
total_energy_eV : -2.88538410609205E+01
band_energy : -1.87757520706668E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.31359155E-03 sigma(3 2)= -3.97789230E-05
sigma(2 2)= -5.80303618E-03 sigma(3 1)= 1.26075024E-05
sigma(3 3)= -5.80303618E-03 sigma(2 1)= 1.26075024E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6593E+02 GPa]
- sigma(1 1)= -1.56331234E+02 sigma(3 2)= -1.17033612E+00
- sigma(2 2)= -1.70731190E+02 sigma(3 1)= 3.70925464E-01
- sigma(3 3)= -1.70731190E+02 sigma(2 1)= 3.70925464E-01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 6/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 9, image: 6, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0596141955375 -1.060E+00 7.094E-07 1.785E+00 8.017E-03 8.017E-03
ETOT 2 -1.0612142300577 -1.600E-03 9.917E-10 7.627E-03 6.434E-03 1.583E-03
ETOT 3 -1.0612161175023 -1.887E-06 6.265E-09 1.017E-04 2.128E-04 1.371E-03
ETOT 4 -1.0612161469029 -2.940E-08 1.376E-10 2.128E-08 4.253E-05 1.328E-03
ETOT 5 -1.0612161469077 -4.832E-12 2.385E-14 5.958E-12 7.153E-07 1.328E-03
ETOT 6 -1.0612161469077 1.776E-15 1.334E-17 4.901E-15 1.011E-08 1.328E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.011E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57237168E-03 sigma(3 2)= -8.10647232E-05
sigma(2 2)= -5.75553588E-03 sigma(3 1)= 9.10427952E-05
sigma(3 3)= -5.75553588E-03 sigma(2 1)= 9.10427952E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 9, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 1.776E-15, res2: 4.901E-15, residm: 1.334E-17, diffor: 1.011E-08, }
etotal : -1.06121615E+00
entropy : 0.00000000E+00
fermie : 2.58831626E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.57237168E-03, 9.10427952E-05, 9.10427952E-05, ]
- [ 9.10427952E-05, -5.75553588E-03, -8.10647232E-05, ]
- [ 9.10427952E-05, -8.10647232E-05, -5.75553588E-03, ]
pressure_GPa: 1.6754E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.6820E-01, 2.0998E-01, 2.0998E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.32760132E-03, -9.29885418E-04, -9.29885418E-04, ]
- [ 1.32760132E-03, 9.29885418E-04, 9.29885418E-04, ]
force_length_stats: {min: 1.86866237E-03, max: 1.86866237E-03, mean: 1.86866237E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41358614
2 2.00000 2.46494599
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.677E-19; max= 13.338E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.668195202648 0.209981609104 0.209981609104
rms dE/dt= 3.2366E-03; max dE/dt= 3.9828E-03; dE/dt below (all hartree)
1 0.003982803945 0.002789656304 0.002789656304
2 -0.003982803972 -0.002789656206 -0.002789656206
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.06078101639162 0.33335244528279 0.33335244528279
cartesian forces (hartree/bohr) at end:
1 -0.00132760131948 -0.00092988541834 -0.00092988541834
2 0.00132760131948 0.00092988541834 0.00092988541834
frms,max,avg= 1.0788727E-03 1.3276013E-03 4.488E-12 -1.646E-11 -1.646E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.06826799894462 -0.04781662674339 -0.04781662674339
2 0.06826799894462 0.04781662674339 0.04781662674339
frms,max,avg= 5.5477861E-02 6.8267999E-02 2.308E-10 -8.465E-10 -8.465E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25883 Average Vxc (hartree)= -0.44943
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44690
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 9, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 1.39718468793392E+00
hartree : 1.05516804079354E-01
xc : -7.93699115282176E-01
Ewald energy : -1.02265148822294E+00
psp_core : 6.22030071870939E-03
local_psp : -7.53787336134591E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06121614690772E+00
total_energy_eV : -2.88771599319361E+01
band_energy : -1.83173058712285E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57237168E-03 sigma(3 2)= -8.10647232E-05
sigma(2 2)= -5.75553588E-03 sigma(3 1)= 9.10427952E-05
sigma(3 3)= -5.75553588E-03 sigma(2 1)= 9.10427952E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6754E+02 GPa]
- sigma(1 1)= -1.63944808E+02 sigma(3 2)= -2.38500610E+00
- sigma(2 2)= -1.69333683E+02 sigma(3 1)= 2.67857106E+00
- sigma(3 3)= -1.69333683E+02 sigma(2 1)= 2.67857106E+00
------------------------------------------------------------
NUDGED ELASTIC BAND:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 2.529E-05 Hartree
Moving images of the cell...
================================================================================
NUDGED ELASTIC BAND (CLIMBING IMAGE + STEEPEST-DESCENT) - TIME STEP 10
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 10, image: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0596090088053 -1.060E+00 8.716E-07 1.785E+00 8.007E-03 8.007E-03
ETOT 2 -1.0612092591033 -1.600E-03 9.992E-10 7.636E-03 6.463E-03 1.544E-03
ETOT 3 -1.0612111499282 -1.891E-06 6.359E-09 1.018E-04 2.135E-04 1.330E-03
ETOT 4 -1.0612111793762 -2.945E-08 1.378E-10 2.133E-08 4.263E-05 1.288E-03
ETOT 5 -1.0612111793810 -4.851E-12 2.426E-14 5.946E-12 7.165E-07 1.287E-03
ETOT 6 -1.0612111793810 -1.776E-15 1.326E-17 4.872E-15 1.010E-08 1.287E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.010E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57375063E-03 sigma(3 2)= -8.16816669E-05
sigma(2 2)= -5.75677201E-03 sigma(3 1)= -9.19011948E-05
sigma(3 3)= -5.75677201E-03 sigma(2 1)= -9.19011948E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 10, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.776E-15, res2: 4.872E-15, residm: 1.326E-17, diffor: 1.010E-08, }
etotal : -1.06121118E+00
entropy : 0.00000000E+00
fermie : 2.58745910E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.57375063E-03, -9.19011948E-05, -9.19011948E-05, ]
- [ -9.19011948E-05, -5.75677201E-03, -8.16816669E-05, ]
- [ -9.19011948E-05, -8.16816669E-05, -5.75677201E-03, ]
pressure_GPa: 1.6758E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.3237E-01, 2.0950E-01, 2.0950E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.28730691E-03, -9.76128255E-04, -9.76128255E-04, ]
- [ -1.28730691E-03, 9.76128255E-04, 9.76128255E-04, ]
force_length_stats: {min: 1.88754121E-03, max: 1.88754121E-03, mean: 1.88754121E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41383685
2 2.00000 2.46419753
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.086E-19; max= 13.257E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.332370354672 0.209500827126 0.209500827126
rms dE/dt= 3.2693E-03; max dE/dt= 3.8619E-03; dE/dt below (all hartree)
1 -0.003861920716 0.002928384809 0.002928384809
2 0.003861920744 -0.002928384718 -0.002928384718
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.52764844951082 0.33258918868818 0.33258918868818
cartesian forces (hartree/bohr) at end:
1 0.00128730690992 -0.00097612825452 -0.00097612825452
2 -0.00128730690992 0.00097612825452 0.00097612825452
frms,max,avg= 1.0897724E-03 1.2873069E-03 -4.715E-12 -1.511E-11 -1.511E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.06619597726991 -0.05019452878743 -0.05019452878743
2 -0.06619597726991 0.05019452878743 0.05019452878743
frms,max,avg= 5.6038347E-02 6.6195977E-02 -2.425E-10 -7.769E-10 -7.769E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25875 Average Vxc (hartree)= -0.44942
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44598
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 10, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.39726386653707E+00
hartree : 1.05555609239627E-01
xc : -7.93721469962952E-01
Ewald energy : -1.02250202960650E+00
psp_core : 6.22030071870939E-03
local_psp : -7.54027456306978E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06121117938102E+00
total_energy_eV : -2.88770247586604E+01
band_energy : -1.83285903553071E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57375063E-03 sigma(3 2)= -8.16816669E-05
sigma(2 2)= -5.75677201E-03 sigma(3 1)= -9.19011948E-05
sigma(3 3)= -5.75677201E-03 sigma(2 1)= -9.19011948E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6758E+02 GPa]
- sigma(1 1)= -1.63985378E+02 sigma(3 2)= -2.40315720E+00
- sigma(2 2)= -1.69370051E+02 sigma(3 1)= -2.70382605E+00
- sigma(3 3)= -1.69370051E+02 sigma(2 1)= -2.70382605E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 10, image: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0591091030176 -1.059E+00 2.084E-06 1.485E+00 1.204E-02 1.204E-02
ETOT 2 -1.0603424949389 -1.233E-03 1.361E-09 8.804E-03 7.565E-03 4.476E-03
ETOT 3 -1.0603452961666 -2.801E-06 1.423E-08 8.215E-05 2.659E-04 4.210E-03
ETOT 4 -1.0603453198892 -2.372E-08 2.165E-10 3.453E-08 3.401E-05 4.176E-03
ETOT 5 -1.0603453199005 -1.133E-11 1.782E-13 8.522E-12 8.409E-07 4.175E-03
ETOT 6 -1.0603453199005 -1.332E-15 3.625E-17 1.104E-14 8.796E-09 4.175E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 8.796E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.32844429E-03 sigma(3 2)= -4.18014656E-05
sigma(2 2)= -5.80396586E-03 sigma(3 1)= -1.63672915E-05
sigma(3 3)= -5.80396586E-03 sigma(2 1)= -1.63672915E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 10, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.332E-15, res2: 1.104E-14, residm: 3.625E-17, diffor: 8.796E-09, }
etotal : -1.06034532E+00
entropy : 0.00000000E+00
fermie : 2.56289594E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.32844429E-03, -1.63672915E-05, -1.63672915E-05, ]
- [ -1.63672915E-05, -5.80396586E-03, -4.18014656E-05, ]
- [ -1.63672915E-05, -4.18014656E-05, -5.80396586E-03, ]
pressure_GPa: 1.6610E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.0318E-01, 1.5707E-01, 1.5707E-01, H]
cartesian_forces: # hartree/bohr
- [ 4.17521865E-03, -6.85129078E-04, -6.85129078E-04, ]
- [ -4.17521865E-03, 6.85129078E-04, 6.85129078E-04, ]
force_length_stats: {min: 4.28617015E-03, max: 4.28617015E-03, mean: 4.28617015E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45335229
2 2.00000 2.48278226
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.725E-18; max= 36.247E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.403175947900 0.157065281130 0.157065281130
rms dE/dt= 7.4239E-03; max dE/dt= 1.2526E-02; dE/dt below (all hartree)
1 -0.012525655920 0.002055387230 0.002055387230
2 0.012525656006 -0.002055387235 -0.002055387235
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.64005456804029 0.24934610110450 0.24934610110450
cartesian forces (hartree/bohr) at end:
1 0.00417521865432 -0.00068512907755 -0.00068512907755
2 -0.00417521865432 0.00068512907755 0.00068512907755
frms,max,avg= 2.4746215E-03 4.1752187E-03 -1.428E-11 8.330E-13 8.330E-13 h/b
cartesian forces (eV/Angstrom) at end:
1 0.21469835748399 -0.03523075072067 -0.03523075072067
2 -0.21469835748399 0.03523075072067 0.03523075072067
frms,max,avg= 1.2725014E-01 2.1469836E-01 -7.345E-10 4.283E-11 4.283E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25629 Average Vxc (hartree)= -0.44949
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44923
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 10, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.38745626008416E+00
hartree : 1.03115586926307E-01
xc : -7.92046697585902E-01
Ewald energy : -1.01851582341062E+00
psp_core : 6.22030071870939E-03
local_psp : -7.46574946633166E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06034531990051E+00
total_energy_eV : -2.88534635239673E+01
band_energy : -1.88303622700172E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.32844429E-03 sigma(3 2)= -4.18014656E-05
sigma(2 2)= -5.80396586E-03 sigma(3 1)= -1.63672915E-05
sigma(3 3)= -5.80396586E-03 sigma(2 1)= -1.63672915E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6610E+02 GPa]
- sigma(1 1)= -1.56768217E+02 sigma(3 2)= -1.22984137E+00
- sigma(2 2)= -1.70758542E+02 sigma(3 1)= -4.81542259E-01
- sigma(3 3)= -1.70758542E+02 sigma(2 1)= -4.81542259E-01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 10, image: 4, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0585104753593 -1.059E+00 3.560E-06 9.779E-01 1.425E-03 1.425E-03
ETOT 2 -1.0591268386424 -6.164E-04 9.201E-11 1.012E-02 6.542E-04 2.079E-03
ETOT 3 -1.0591311426920 -4.304E-06 4.490E-08 2.006E-05 4.749E-05 2.127E-03
ETOT 4 -1.0591311463820 -3.690E-09 2.307E-11 6.874E-09 3.248E-06 2.123E-03
ETOT 5 -1.0591311463831 -1.096E-12 2.244E-15 3.098E-12 4.311E-07 2.123E-03
ETOT 6 -1.0591311463831 -1.998E-15 2.900E-18 4.288E-15 3.897E-09 2.123E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 3.897E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.53622251E-03 sigma(3 2)= 8.45174629E-06
sigma(2 2)= -5.84874425E-03 sigma(3 1)= 3.59194910E-14
sigma(3 3)= -5.84874425E-03 sigma(2 1)= 3.59194910E-14
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 10, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.998E-15, res2: 4.288E-15, residm: 2.900E-18, diffor: 3.897E-09, }
etotal : -1.05913115E+00
entropy : 0.00000000E+00
fermie : 2.60673431E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.53622251E-03, 3.59194910E-14, 3.59194910E-14, ]
- [ 3.59194910E-14, -5.84874425E-03, 8.45174629E-06, ]
- [ 3.59194910E-14, 8.45174629E-06, -5.84874425E-03, ]
pressure_GPa: 1.5920E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.0000E-01, 1.2800E-01, 1.2800E-01, H]
cartesian_forces: # hartree/bohr
- [ 7.70062269E-13, 2.12304492E-03, 2.12304492E-03, ]
- [ -7.70062269E-13, -2.12304492E-03, -2.12304492E-03, ]
force_length_stats: {min: 3.00243892E-03, max: 3.00243892E-03, mean: 3.00243892E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.48650976
2 2.00000 2.52729991
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.277E-19; max= 29.004E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000009 0.127998789760 0.127998789760
rms dE/dt= 5.2004E-03; max dE/dt= 6.3691E-03; dE/dt below (all hartree)
1 -0.000000000002 -0.006369134737 -0.006369134737
2 0.000000000003 0.006369134782 0.006369134782
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.79376581289886 0.20320212680501 0.20320212680501
cartesian forces (hartree/bohr) at end:
1 0.00000000000077 0.00212304491983 0.00212304491983
2 -0.00000000000077 -0.00212304491983 -0.00212304491983
frms,max,avg= 1.7334589E-03 2.1230449E-03 -2.254E-13 -7.345E-12 -7.345E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000003960 0.10917135002724 0.10917135002724
2 -0.00000000003960 -0.10917135002724 -0.10917135002724
frms,max,avg= 8.9138034E-02 1.0917135E-01 -1.159E-11 -3.777E-10 -3.777E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26067 Average Vxc (hartree)= -0.45063
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44996
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 10, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.36135684898944E+00
hartree : 9.42050706687818E-02
xc : -7.86466100976366E-01
Ewald energy : -1.02978914405433E+00
psp_core : 6.22030071870939E-03
local_psp : -7.04658121729316E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05913114638309E+00
total_energy_eV : -2.88204241823121E+01
band_energy : -1.82928917639507E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.53622251E-03 sigma(3 2)= 8.45174629E-06
sigma(2 2)= -5.84874425E-03 sigma(3 1)= 3.59194910E-14
sigma(3 3)= -5.84874425E-03 sigma(2 1)= 3.59194910E-14
-Cartesian components of stress tensor (GPa) [Pressure= 1.5920E+02 GPa]
- sigma(1 1)= -1.33460251E+02 sigma(3 2)= 2.48658919E-01
- sigma(2 2)= -1.72075968E+02 sigma(3 1)= 1.05678773E-09
- sigma(3 3)= -1.72075968E+02 sigma(2 1)= 1.05678773E-09
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 10, image: 5, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0591095369584 -1.059E+00 2.178E-06 1.485E+00 1.203E-02 1.203E-02
ETOT 2 -1.0603424943781 -1.233E-03 1.358E-09 8.805E-03 7.555E-03 4.476E-03
ETOT 3 -1.0603452961832 -2.802E-06 1.422E-08 8.211E-05 2.661E-04 4.210E-03
ETOT 4 -1.0603453198893 -2.371E-08 2.164E-10 3.450E-08 3.400E-05 4.176E-03
ETOT 5 -1.0603453199006 -1.131E-11 1.779E-13 8.493E-12 8.405E-07 4.175E-03
ETOT 6 -1.0603453199006 -7.772E-15 3.575E-17 1.096E-14 8.807E-09 4.175E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 8.807E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.32844429E-03 sigma(3 2)= -4.18014656E-05
sigma(2 2)= -5.80396586E-03 sigma(3 1)= 1.63672917E-05
sigma(3 3)= -5.80396586E-03 sigma(2 1)= 1.63672917E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 10, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -7.772E-15, res2: 1.096E-14, residm: 3.575E-17, diffor: 8.807E-09, }
etotal : -1.06034532E+00
entropy : 0.00000000E+00
fermie : 2.56289594E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.32844429E-03, 1.63672917E-05, 1.63672917E-05, ]
- [ 1.63672917E-05, -5.80396586E-03, -4.18014656E-05, ]
- [ 1.63672917E-05, -4.18014656E-05, -5.80396586E-03, ]
pressure_GPa: 1.6610E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.9682E-01, 1.5707E-01, 1.5707E-01, H]
cartesian_forces: # hartree/bohr
- [ -4.17521865E-03, -6.85129078E-04, -6.85129078E-04, ]
- [ 4.17521865E-03, 6.85129078E-04, 6.85129078E-04, ]
force_length_stats: {min: 4.28617014E-03, max: 4.28617014E-03, mean: 4.28617014E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45335229
2 2.00000 2.48278226
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.590E-18; max= 35.754E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.596824052104 0.157065281136 0.157065281136
rms dE/dt= 7.4239E-03; max dE/dt= 1.2526E-02; dE/dt below (all hartree)
1 0.012525655911 0.002055387236 0.002055387236
2 -0.012525656002 -0.002055387232 -0.002055387232
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.94747705773505 0.24934610111375 0.24934610111375
cartesian forces (hartree/bohr) at end:
1 -0.00417521865206 -0.00068512907803 -0.00068512907803
2 0.00417521865206 0.00068512907803 0.00068512907803
frms,max,avg= 2.4746215E-03 4.1752187E-03 1.521E-11 -7.036E-13 -7.036E-13 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.21469835736748 -0.03523075074523 -0.03523075074523
2 0.21469835736748 0.03523075074523 0.03523075074523
frms,max,avg= 1.2725014E-01 2.1469836E-01 7.822E-10 -3.618E-11 -3.618E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25629 Average Vxc (hartree)= -0.44949
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44981
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 10, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.38745626007050E+00
hartree : 1.03115586921496E-01
xc : -7.92046697582901E-01
Ewald energy : -1.01851582341394E+00
psp_core : 6.22030071870939E-03
local_psp : -7.46574946614440E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06034531990058E+00
total_energy_eV : -2.88534635239692E+01
band_energy : -1.88303622662220E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.32844429E-03 sigma(3 2)= -4.18014656E-05
sigma(2 2)= -5.80396586E-03 sigma(3 1)= 1.63672917E-05
sigma(3 3)= -5.80396586E-03 sigma(2 1)= 1.63672917E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6610E+02 GPa]
- sigma(1 1)= -1.56768217E+02 sigma(3 2)= -1.22984137E+00
- sigma(2 2)= -1.70758542E+02 sigma(3 1)= 4.81542266E-01
- sigma(3 3)= -1.70758542E+02 sigma(2 1)= 4.81542266E-01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 6/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 10, image: 6, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0596095792754 -1.060E+00 7.173E-07 1.785E+00 7.998E-03 7.998E-03
ETOT 2 -1.0612092584348 -1.600E-03 9.983E-10 7.637E-03 6.454E-03 1.544E-03
ETOT 3 -1.0612111499460 -1.892E-06 6.353E-09 1.018E-04 2.137E-04 1.330E-03
ETOT 4 -1.0612111793762 -2.943E-08 1.377E-10 2.133E-08 4.262E-05 1.288E-03
ETOT 5 -1.0612111793810 -4.847E-12 2.415E-14 5.950E-12 7.161E-07 1.287E-03
ETOT 6 -1.0612111793810 2.442E-15 1.336E-17 4.877E-15 1.011E-08 1.287E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.011E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57375063E-03 sigma(3 2)= -8.16816668E-05
sigma(2 2)= -5.75677201E-03 sigma(3 1)= 9.19011948E-05
sigma(3 3)= -5.75677201E-03 sigma(2 1)= 9.19011948E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 10, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 2.442E-15, res2: 4.877E-15, residm: 1.336E-17, diffor: 1.011E-08, }
etotal : -1.06121118E+00
entropy : 0.00000000E+00
fermie : 2.58745910E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.57375063E-03, 9.19011948E-05, 9.19011948E-05, ]
- [ 9.19011948E-05, -5.75677201E-03, -8.16816668E-05, ]
- [ 9.19011948E-05, -8.16816668E-05, -5.75677201E-03, ]
pressure_GPa: 1.6758E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.6763E-01, 2.0950E-01, 2.0950E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.28730692E-03, -9.76128249E-04, -9.76128249E-04, ]
- [ 1.28730692E-03, 9.76128249E-04, 9.76128249E-04, ]
force_length_stats: {min: 1.88754121E-03, max: 1.88754121E-03, mean: 1.88754121E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41383685
2 2.00000 2.46419753
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.380E-19; max= 13.361E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.667629645318 0.209500827135 0.209500827135
rms dE/dt= 3.2693E-03; max dE/dt= 3.8619E-03; dE/dt below (all hartree)
1 0.003861920738 0.002928384795 0.002928384795
2 -0.003861920770 -0.002928384697 -0.002928384697
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.05988317624441 0.33258918870221 0.33258918870221
cartesian forces (hartree/bohr) at end:
1 -0.00128730691793 -0.00097612824875 -0.00097612824875
2 0.00128730691793 0.00097612824875 0.00097612824875
frms,max,avg= 1.0897724E-03 1.2873069E-03 5.251E-12 -1.629E-11 -1.629E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.06619597768151 -0.05019452849091 -0.05019452849091
2 0.06619597768151 0.05019452849091 0.05019452849091
frms,max,avg= 5.6038347E-02 6.6195978E-02 2.700E-10 -8.377E-10 -8.377E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25875 Average Vxc (hartree)= -0.44942
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44693
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 10, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 1.39726386650536E+00
hartree : 1.05555609228056E-01
xc : -7.93721469955803E-01
Ewald energy : -1.02250202962544E+00
psp_core : 6.22030071870939E-03
local_psp : -7.54027456251915E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06121117938103E+00
total_energy_eV : -2.88770247586606E+01
band_energy : -1.83285903502447E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57375063E-03 sigma(3 2)= -8.16816668E-05
sigma(2 2)= -5.75677201E-03 sigma(3 1)= 9.19011948E-05
sigma(3 3)= -5.75677201E-03 sigma(2 1)= 9.19011948E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6758E+02 GPa]
- sigma(1 1)= -1.63985378E+02 sigma(3 2)= -2.40315720E+00
- sigma(2 2)= -1.69370051E+02 sigma(3 1)= 2.70382605E+00
- sigma(3 3)= -1.69370051E+02 sigma(2 1)= 2.70382605E+00
------------------------------------------------------------
NUDGED ELASTIC BAND:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 1.996E-05 Hartree
Moving images of the cell...
================================================================================
NUDGED ELASTIC BAND (CLIMBING IMAGE + STEEPEST-DESCENT) - TIME STEP 11
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 11, image: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0596057955707 -1.060E+00 8.792E-07 1.784E+00 8.047E-03 8.047E-03
ETOT 2 -1.0612041167246 -1.598E-03 1.006E-09 7.641E-03 6.480E-03 1.568E-03
ETOT 3 -1.0612060114864 -1.895E-06 6.463E-09 1.017E-04 2.145E-04 1.353E-03
ETOT 4 -1.0612060409217 -2.944E-08 1.377E-10 2.137E-08 4.269E-05 1.310E-03
ETOT 5 -1.0612060409266 -4.868E-12 2.455E-14 5.931E-12 7.171E-07 1.310E-03
ETOT 6 -1.0612060409266 -8.882E-16 1.332E-17 4.843E-15 1.011E-08 1.310E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.011E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57240375E-03 sigma(3 2)= -8.13560066E-05
sigma(2 2)= -5.75732137E-03 sigma(3 1)= -9.13979252E-05
sigma(3 3)= -5.75732137E-03 sigma(2 1)= -9.13979252E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 11, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -8.882E-16, res2: 4.843E-15, residm: 1.332E-17, diffor: 1.011E-08, }
etotal : -1.06120604E+00
entropy : 0.00000000E+00
fermie : 2.58727288E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.57240375E-03, -9.13979252E-05, -9.13979252E-05, ]
- [ -9.13979252E-05, -5.75732137E-03, -8.13560066E-05, ]
- [ -9.13979252E-05, -8.13560066E-05, -5.75732137E-03, ]
pressure_GPa: 1.6757E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.3302E-01, 2.0906E-01, 2.0906E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.30999419E-03, -9.78080950E-04, -9.78080950E-04, ]
- [ -1.30999419E-03, 9.78080950E-04, 9.78080950E-04, ]
force_length_stats: {min: 1.90509041E-03, max: 1.90509041E-03, mean: 1.90509041E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41410057
2 2.00000 2.46420513
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.178E-19; max= 13.323E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.333021189044 0.209056855281 0.209056855281
rms dE/dt= 3.2997E-03; max dE/dt= 3.9300E-03; dE/dt below (all hartree)
1 -0.003929982547 0.002934242895 0.002934242895
2 0.003929982580 -0.002934242806 -0.002934242806
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.52868166965868 0.33188436934269 0.33188436934269
cartesian forces (hartree/bohr) at end:
1 0.00130999418789 -0.00097808095013 -0.00097808095013
2 -0.00130999418789 0.00097808095013 0.00097808095013
frms,max,avg= 1.0999045E-03 1.3099942E-03 -5.558E-12 -1.489E-11 -1.489E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.06736260391128 -0.05029494042462 -0.05029494042462
2 -0.06736260391128 0.05029494042462 0.05029494042462
frms,max,avg= 5.6559357E-02 6.7362604E-02 -2.858E-10 -7.659E-10 -7.659E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25873 Average Vxc (hartree)= -0.44942
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44601
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 11, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.39721158540879E+00
hartree : 1.05543925442163E-01
xc : -7.93713032660435E-01
Ewald energy : -1.02247078985574E+00
psp_core : 6.22030071870939E-03
local_psp : -7.53998029980076E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06120604092659E+00
total_energy_eV : -2.88768849342042E+01
band_energy : -1.83320950680375E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57240375E-03 sigma(3 2)= -8.13560066E-05
sigma(2 2)= -5.75732137E-03 sigma(3 1)= -9.13979252E-05
sigma(3 3)= -5.75732137E-03 sigma(2 1)= -9.13979252E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6757E+02 GPa]
- sigma(1 1)= -1.63945751E+02 sigma(3 2)= -2.39357595E+00
- sigma(2 2)= -1.69386214E+02 sigma(3 1)= -2.68901935E+00
- sigma(3 3)= -1.69386214E+02 sigma(2 1)= -2.68901935E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 11, image: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0590959292185 -1.059E+00 2.106E-06 1.486E+00 1.188E-02 1.188E-02
ETOT 2 -1.0603281457057 -1.232E-03 1.360E-09 8.852E-03 7.603E-03 4.279E-03
ETOT 3 -1.0603309690411 -2.823E-06 1.434E-08 8.225E-05 2.659E-04 4.013E-03
ETOT 4 -1.0603309927793 -2.374E-08 2.156E-10 3.499E-08 3.392E-05 3.979E-03
ETOT 5 -1.0603309927908 -1.149E-11 1.817E-13 8.796E-12 8.434E-07 3.979E-03
ETOT 6 -1.0603309927908 -7.994E-15 3.932E-17 1.156E-14 8.900E-09 3.979E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 8.900E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.33994002E-03 sigma(3 2)= -4.33195201E-05
sigma(2 2)= -5.80470441E-03 sigma(3 1)= -1.92452116E-05
sigma(3 3)= -5.80470441E-03 sigma(2 1)= -1.92452116E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 11, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -7.994E-15, res2: 1.156E-14, residm: 3.932E-17, diffor: 8.900E-09, }
etotal : -1.06033099E+00
entropy : 0.00000000E+00
fermie : 2.55936677E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.33994002E-03, -1.92452116E-05, -1.92452116E-05, ]
- [ -1.92452116E-05, -5.80470441E-03, -4.33195201E-05, ]
- [ -1.92452116E-05, -4.33195201E-05, -5.80470441E-03, ]
pressure_GPa: 1.6622E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.0392E-01, 1.5590E-01, 1.5590E-01, H]
cartesian_forces: # hartree/bohr
- [ 3.97862564E-03, -8.11959541E-04, -8.11959541E-04, ]
- [ -3.97862564E-03, 8.11959541E-04, 8.11959541E-04, ]
force_length_stats: {min: 4.14101661E-03, max: 4.14101661E-03, mean: 4.14101661E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45405150
2 2.00000 2.48469881
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.622E-18; max= 39.316E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.403917680246 0.155895500893 0.155895500893
rms dE/dt= 7.1725E-03; max dE/dt= 1.1936E-02; dE/dt below (all hartree)
1 -0.011935876874 0.002435878621 0.002435878621
2 0.011935876964 -0.002435878625 -0.002435878625
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.64123209159781 0.24748903798289 0.24748903798289
cartesian forces (hartree/bohr) at end:
1 0.00397862563959 -0.00081195954101 -0.00081195954101
2 -0.00397862563959 0.00081195954101 0.00081195954101
frms,max,avg= 2.3908171E-03 3.9786256E-03 -1.505E-11 6.417E-13 6.417E-13 h/b
cartesian forces (eV/Angstrom) at end:
1 0.20458913905706 -0.04175263482724 -0.04175263482724
2 -0.20458913905706 0.04175263482724 0.04175263482724
frms,max,avg= 1.2294075E-01 2.0458914E-01 -7.741E-10 3.300E-11 3.300E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25594 Average Vxc (hartree)= -0.44945
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44938
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 11, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.38784928084014E+00
hartree : 1.03292785457417E-01
xc : -7.92151601359157E-01
Ewald energy : -1.01789693809076E+00
psp_core : 6.22030071870939E-03
local_psp : -7.47644820357192E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06033099279084E+00
total_energy_eV : -2.88530736634865E+01
band_energy : -1.88764605230590E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.33994002E-03 sigma(3 2)= -4.33195201E-05
sigma(2 2)= -5.80470441E-03 sigma(3 1)= -1.92452116E-05
sigma(3 3)= -5.80470441E-03 sigma(2 1)= -1.92452116E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6622E+02 GPa]
- sigma(1 1)= -1.57106433E+02 sigma(3 2)= -1.27450407E+00
- sigma(2 2)= -1.70780271E+02 sigma(3 1)= -5.66213578E-01
- sigma(3 3)= -1.70780271E+02 sigma(2 1)= -5.66213578E-01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 11, image: 4, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0585445635210 -1.059E+00 3.592E-06 9.902E-01 1.067E-03 1.067E-03
ETOT 2 -1.0591677260576 -6.232E-04 9.026E-11 1.028E-02 6.282E-04 1.695E-03
ETOT 3 -1.0591720854652 -4.359E-06 4.437E-08 2.042E-05 4.528E-05 1.740E-03
ETOT 4 -1.0591720891998 -3.735E-09 2.373E-11 7.014E-09 3.239E-06 1.737E-03
ETOT 5 -1.0591720892009 -1.108E-12 2.270E-15 3.163E-12 4.234E-07 1.737E-03
ETOT 6 -1.0591720892009 -4.885E-15 3.000E-18 4.378E-15 3.774E-09 1.737E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 3.774E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.59127270E-03 sigma(3 2)= 3.72851132E-06
sigma(2 2)= -5.84564205E-03 sigma(3 1)= 5.11069262E-14
sigma(3 3)= -5.84564205E-03 sigma(2 1)= 5.11069262E-14
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 11, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -4.885E-15, res2: 4.378E-15, residm: 3.000E-18, diffor: 3.774E-09, }
etotal : -1.05917209E+00
entropy : 0.00000000E+00
fermie : 2.59312571E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.59127270E-03, 5.11069262E-14, 5.11069262E-14, ]
- [ 5.11069262E-14, -5.84564205E-03, 3.72851132E-06, ]
- [ 5.11069262E-14, 3.72851132E-06, -5.84564205E-03, ]
pressure_GPa: 1.5968E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.0000E-01, 1.2446E-01, 1.2446E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.44183753E-12, 1.73654498E-03, 1.73654498E-03, ]
- [ -1.44183753E-12, -1.73654498E-03, -1.73654498E-03, ]
force_length_stats: {min: 2.45584546E-03, max: 2.45584546E-03, mean: 2.45584546E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.48796669
2 2.00000 2.53091536
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.488E-19; max= 30.004E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000010 0.124460381561 0.124460381561
rms dE/dt= 4.2536E-03; max dE/dt= 5.2096E-03; dE/dt below (all hartree)
1 -0.000000000004 -0.005209634917 -0.005209634917
2 0.000000000004 0.005209634967 0.005209634967
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.79376581290138 0.19758479188308 0.19758479188308
cartesian forces (hartree/bohr) at end:
1 0.00000000000144 0.00173654498057 0.00173654498057
2 -0.00000000000144 -0.00173654498057 -0.00173654498057
frms,max,avg= 1.4178830E-03 1.7365450E-03 3.883E-14 -8.268E-12 -8.268E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000007414 0.08929672572699 0.08929672572699
2 -0.00000000007414 -0.08929672572699 -0.08929672572699
frms,max,avg= 7.2910471E-02 8.9296726E-02 1.997E-12 -4.252E-10 -4.252E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25931 Average Vxc (hartree)= -0.45047
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45047
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 11, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.36346481781356E+00
hartree : 9.50842217970058E-02
xc : -7.86998447736794E-01
Ewald energy : -1.02728676200992E+00
psp_core : 6.22030071870939E-03
local_psp : -7.09656219783468E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05917208920091E+00
total_energy_eV : -2.88215382930440E+01
band_energy : -1.84763920767019E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.59127270E-03 sigma(3 2)= 3.72851132E-06
sigma(2 2)= -5.84564205E-03 sigma(3 1)= 5.11069262E-14
sigma(3 3)= -5.84564205E-03 sigma(2 1)= 5.11069262E-14
-Cartesian components of stress tensor (GPa) [Pressure= 1.5968E+02 GPa]
- sigma(1 1)= -1.35079884E+02 sigma(3 2)= 1.09696572E-01
- sigma(2 2)= -1.71984698E+02 sigma(3 1)= 1.50361743E-09
- sigma(3 3)= -1.71984698E+02 sigma(2 1)= 1.50361743E-09
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 11, image: 5, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0590962958665 -1.059E+00 2.200E-06 1.486E+00 1.187E-02 1.187E-02
ETOT 2 -1.0603281454218 -1.232E-03 1.357E-09 8.853E-03 7.593E-03 4.279E-03
ETOT 3 -1.0603309690566 -2.824E-06 1.433E-08 8.221E-05 2.661E-04 4.013E-03
ETOT 4 -1.0603309927795 -2.372E-08 2.155E-10 3.496E-08 3.391E-05 3.979E-03
ETOT 5 -1.0603309927909 -1.148E-11 1.813E-13 8.767E-12 8.430E-07 3.979E-03
ETOT 6 -1.0603309927909 -5.551E-15 3.886E-17 1.149E-14 8.908E-09 3.979E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 8.908E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.33994002E-03 sigma(3 2)= -4.33195201E-05
sigma(2 2)= -5.80470441E-03 sigma(3 1)= 1.92452118E-05
sigma(3 3)= -5.80470441E-03 sigma(2 1)= 1.92452118E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 11, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -5.551E-15, res2: 1.149E-14, residm: 3.886E-17, diffor: 8.908E-09, }
etotal : -1.06033099E+00
entropy : 0.00000000E+00
fermie : 2.55936677E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.33994002E-03, 1.92452118E-05, 1.92452118E-05, ]
- [ 1.92452118E-05, -5.80470441E-03, -4.33195201E-05, ]
- [ 1.92452118E-05, -4.33195201E-05, -5.80470441E-03, ]
pressure_GPa: 1.6622E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.9608E-01, 1.5590E-01, 1.5590E-01, H]
cartesian_forces: # hartree/bohr
- [ -3.97862564E-03, -8.11959541E-04, -8.11959541E-04, ]
- [ 3.97862564E-03, 8.11959541E-04, 8.11959541E-04, ]
force_length_stats: {min: 4.14101661E-03, max: 4.14101661E-03, mean: 4.14101661E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45405150
2 2.00000 2.48469881
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.498E-18; max= 38.863E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.596082319759 0.155895500900 0.155895500900
rms dE/dt= 7.1725E-03; max dE/dt= 1.1936E-02; dE/dt below (all hartree)
1 0.011935876866 0.002435878627 0.002435878627
2 -0.011935876961 -0.002435878621 -0.002435878621
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.94629953417982 0.24748903799463 0.24748903799463
cartesian forces (hartree/bohr) at end:
1 -0.00397862563788 -0.00081195954131 -0.00081195954131
2 0.00397862563788 0.00081195954131 0.00081195954131
frms,max,avg= 2.3908171E-03 3.9786256E-03 1.594E-11 -9.148E-13 -9.148E-13 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.20458913896911 -0.04175263484280 -0.04175263484280
2 0.20458913896911 0.04175263484280 0.04175263484280
frms,max,avg= 1.2294075E-01 2.0458914E-01 8.197E-10 -4.704E-11 -4.704E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25594 Average Vxc (hartree)= -0.44945
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44995
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 11, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.38784928082800E+00
hartree : 1.03292785453060E-01
xc : -7.92151601356451E-01
Ewald energy : -1.01789693809458E+00
psp_core : 6.22030071870939E-03
local_psp : -7.47644820339682E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06033099279094E+00
total_energy_eV : -2.88530736634890E+01
band_energy : -1.88764605197816E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.33994002E-03 sigma(3 2)= -4.33195201E-05
sigma(2 2)= -5.80470441E-03 sigma(3 1)= 1.92452118E-05
sigma(3 3)= -5.80470441E-03 sigma(2 1)= 1.92452118E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6622E+02 GPa]
- sigma(1 1)= -1.57106433E+02 sigma(3 2)= -1.27450407E+00
- sigma(2 2)= -1.70780271E+02 sigma(3 1)= 5.66213584E-01
- sigma(3 3)= -1.70780271E+02 sigma(2 1)= 5.66213584E-01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 6/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 11, image: 6, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0596063669858 -1.060E+00 7.264E-07 1.783E+00 8.038E-03 8.038E-03
ETOT 2 -1.0612041160552 -1.598E-03 1.005E-09 7.642E-03 6.471E-03 1.568E-03
ETOT 3 -1.0612060115042 -1.895E-06 6.457E-09 1.017E-04 2.146E-04 1.353E-03
ETOT 4 -1.0612060409217 -2.942E-08 1.376E-10 2.136E-08 4.268E-05 1.310E-03
ETOT 5 -1.0612060409266 -4.871E-12 2.443E-14 5.935E-12 7.167E-07 1.310E-03
ETOT 6 -1.0612060409266 3.553E-15 1.343E-17 4.847E-15 1.012E-08 1.310E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.012E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57240375E-03 sigma(3 2)= -8.13560067E-05
sigma(2 2)= -5.75732137E-03 sigma(3 1)= 9.13979255E-05
sigma(3 3)= -5.75732137E-03 sigma(2 1)= 9.13979255E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 11, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 3.553E-15, res2: 4.847E-15, residm: 1.343E-17, diffor: 1.012E-08, }
etotal : -1.06120604E+00
entropy : 0.00000000E+00
fermie : 2.58727288E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.57240375E-03, 9.13979255E-05, 9.13979255E-05, ]
- [ 9.13979255E-05, -5.75732137E-03, -8.13560067E-05, ]
- [ 9.13979255E-05, -8.13560067E-05, -5.75732137E-03, ]
pressure_GPa: 1.6757E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.6698E-01, 2.0906E-01, 2.0906E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.30999418E-03, -9.78080953E-04, -9.78080953E-04, ]
- [ 1.30999418E-03, 9.78080953E-04, 9.78080953E-04, ]
force_length_stats: {min: 1.90509041E-03, max: 1.90509041E-03, mean: 1.90509041E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41410057
2 2.00000 2.46420513
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.477E-19; max= 13.427E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.666978810963 0.209056855282 0.209056855282
rms dE/dt= 3.2997E-03; max dE/dt= 3.9300E-03; dE/dt below (all hartree)
1 0.003929982532 0.002934242908 0.002934242908
2 -0.003929982569 -0.002934242811 -0.002934242811
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.05884995612151 0.33188436934348 0.33188436934348
cartesian forces (hartree/bohr) at end:
1 -0.00130999418349 -0.00097808095310 -0.00097808095310
2 0.00130999418349 0.00097808095310 0.00097808095310
frms,max,avg= 1.0999045E-03 1.3099942E-03 6.134E-12 -1.610E-11 -1.610E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.06736260368507 -0.05029494057753 -0.05029494057753
2 0.06736260368507 0.05029494057753 0.05029494057753
frms,max,avg= 5.6559357E-02 6.7362604E-02 3.154E-10 -8.279E-10 -8.279E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25873 Average Vxc (hartree)= -0.44942
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44695
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 11, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 1.39721158540305E+00
hartree : 1.05543925440592E-01
xc : -7.93713032659381E-01
Ewald energy : -1.02247078985109E+00
psp_core : 6.22030071870939E-03
local_psp : -7.53998029978487E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06120604092661E+00
total_energy_eV : -2.88768849342048E+01
band_energy : -1.83320950645220E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57240375E-03 sigma(3 2)= -8.13560067E-05
sigma(2 2)= -5.75732137E-03 sigma(3 1)= 9.13979255E-05
sigma(3 3)= -5.75732137E-03 sigma(2 1)= 9.13979255E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6757E+02 GPa]
- sigma(1 1)= -1.63945751E+02 sigma(3 2)= -2.39357595E+00
- sigma(2 2)= -1.69386214E+02 sigma(3 1)= 2.68901935E+00
- sigma(3 3)= -1.69386214E+02 sigma(2 1)= 2.68901935E+00
------------------------------------------------------------
NUDGED ELASTIC BAND:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 1.597E-05 Hartree
Moving images of the cell...
================================================================================
NUDGED ELASTIC BAND (CLIMBING IMAGE + STEEPEST-DESCENT) - TIME STEP 12
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 12, image: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0596020083423 -1.060E+00 8.859E-07 1.783E+00 8.058E-03 8.058E-03
ETOT 2 -1.0611991982470 -1.597E-03 1.012E-09 7.649E-03 6.497E-03 1.561E-03
ETOT 3 -1.0612010969205 -1.899E-06 6.557E-09 1.017E-04 2.154E-04 1.345E-03
ETOT 4 -1.0612011263631 -2.944E-08 1.377E-10 2.141E-08 4.276E-05 1.302E-03
ETOT 5 -1.0612011263680 -4.886E-12 2.484E-14 5.919E-12 7.178E-07 1.302E-03
ETOT 6 -1.0612011263680 -2.887E-15 1.336E-17 4.818E-15 1.012E-08 1.302E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.012E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57240950E-03 sigma(3 2)= -8.14839539E-05
sigma(2 2)= -5.75816275E-03 sigma(3 1)= -9.15514374E-05
sigma(3 3)= -5.75816275E-03 sigma(2 1)= -9.15514374E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 12, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.887E-15, res2: 4.818E-15, residm: 1.336E-17, diffor: 1.012E-08, }
etotal : -1.06120113E+00
entropy : 0.00000000E+00
fermie : 2.58677505E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.57240950E-03, -9.15514374E-05, -9.15514374E-05, ]
- [ -9.15514374E-05, -5.75816275E-03, -8.14839539E-05, ]
- [ -9.15514374E-05, -8.14839539E-05, -5.75816275E-03, ]
pressure_GPa: 1.6759E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.3360E-01, 2.0861E-01, 2.0861E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.30200810E-03, -1.00071332E-03, -1.00071332E-03, ]
- [ -1.30200810E-03, 1.00071332E-03, 1.00071332E-03, ]
force_length_stats: {min: 1.92303910E-03, max: 1.92303910E-03, mean: 1.92303910E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41434982
2 2.00000 2.46420983
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.193E-19; max= 13.360E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.333603415097 0.208613257561 0.208613257561
rms dE/dt= 3.3308E-03; max dE/dt= 3.9060E-03; dE/dt below (all hartree)
1 -0.003906024293 0.003002139997 0.003002139997
2 0.003906024331 -0.003002139909 -0.003002139909
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.52960597193207 0.33118014393225 0.33118014393225
cartesian forces (hartree/bohr) at end:
1 0.00130200810415 -0.00100071331757 -0.00100071331757
2 -0.00130200810415 0.00100071331757 0.00100071331757
frms,max,avg= 1.1102671E-03 1.3020081E-03 -6.330E-12 -1.467E-11 -1.467E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.06695194300846 -0.05145874345347 -0.05145874345347
2 -0.06695194300846 0.05145874345347 0.05145874345347
frms,max,avg= 5.7092227E-02 6.6951943E-02 -3.255E-10 -7.544E-10 -7.544E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25868 Average Vxc (hartree)= -0.44942
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44603
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 12, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.39722300894805E+00
hartree : 1.05556452931261E-01
xc : -7.93719403886819E-01
Ewald energy : -1.02238457764987E+00
psp_core : 6.22030071870939E-03
local_psp : -7.54096907429306E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06120112636798E+00
total_energy_eV : -2.88767512022634E+01
band_energy : -1.83391743241253E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57240950E-03 sigma(3 2)= -8.14839539E-05
sigma(2 2)= -5.75816275E-03 sigma(3 1)= -9.15514374E-05
sigma(3 3)= -5.75816275E-03 sigma(2 1)= -9.15514374E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6759E+02 GPa]
- sigma(1 1)= -1.63945920E+02 sigma(3 2)= -2.39734029E+00
- sigma(2 2)= -1.69410968E+02 sigma(3 1)= -2.69353583E+00
- sigma(3 3)= -1.69410968E+02 sigma(2 1)= -2.69353583E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 12, image: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0590838500553 -1.059E+00 2.127E-06 1.486E+00 1.175E-02 1.175E-02
ETOT 2 -1.0603144051175 -1.231E-03 1.359E-09 8.894E-03 7.632E-03 4.118E-03
ETOT 3 -1.0603172487569 -2.844E-06 1.445E-08 8.227E-05 2.658E-04 3.852E-03
ETOT 4 -1.0603172724894 -2.373E-08 2.146E-10 3.540E-08 3.381E-05 3.819E-03
ETOT 5 -1.0603172725011 -1.164E-11 1.847E-13 9.047E-12 8.448E-07 3.818E-03
ETOT 6 -1.0603172725011 -4.219E-15 6.269E-17 1.204E-14 9.011E-09 3.818E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 9.011E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.34909573E-03 sigma(3 2)= -4.44853563E-05
sigma(2 2)= -5.80528334E-03 sigma(3 1)= -2.15012940E-05
sigma(3 3)= -5.80528334E-03 sigma(2 1)= -2.15012940E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 12, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -4.219E-15, res2: 1.204E-14, residm: 6.269E-17, diffor: 9.011E-09, }
etotal : -1.06031727E+00
entropy : 0.00000000E+00
fermie : 2.55639631E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.34909573E-03, -2.15012940E-05, -2.15012940E-05, ]
- [ -2.15012940E-05, -5.80528334E-03, -4.44853563E-05, ]
- [ -2.15012940E-05, -4.44853563E-05, -5.80528334E-03, ]
pressure_GPa: 1.6632E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.0463E-01, 1.5485E-01, 1.5485E-01, H]
cartesian_forces: # hartree/bohr
- [ 3.81821830E-03, -9.14973814E-04, -9.14973814E-04, ]
- [ -3.81821830E-03, 9.14973814E-04, 9.14973814E-04, ]
force_length_stats: {min: 4.03151896E-03, max: 4.03151896E-03, mean: 4.03151896E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45469394
2 2.00000 2.48308139
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.530E-18; max= 62.692E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.404626462825 0.154847406325 0.154847406325
rms dE/dt= 6.9828E-03; max dE/dt= 1.1455E-02; dE/dt below (all hartree)
1 -0.011454654852 0.002744921442 0.002744921442
2 0.011454654946 -0.002744921444 -0.002744921444
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.64235730635764 0.24582515470891 0.24582515470891
cartesian forces (hartree/bohr) at end:
1 0.00381821829971 -0.00091497381437 -0.00091497381437
2 -0.00381821829971 0.00091497381437 0.00091497381437
frms,max,avg= 2.3275986E-03 3.8182183E-03 -1.559E-11 3.819E-13 3.819E-13 h/b
cartesian forces (eV/Angstrom) at end:
1 0.19634066268956 -0.04704984130190 -0.04704984130190
2 -0.19634066268956 0.04704984130190 0.04704984130190
frms,max,avg= 1.1968992E-01 1.9634066E-01 -8.018E-10 1.964E-11 1.964E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25564 Average Vxc (hartree)= -0.44942
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44950
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 12, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.38815738267684E+00
hartree : 1.03435036035930E-01
xc : -7.92235462528856E-01
Ewald energy : -1.01737653450919E+00
psp_core : 6.22030071870939E-03
local_psp : -7.48517994894508E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06031727250108E+00
total_energy_eV : -2.88527003154152E+01
band_energy : -1.89155905618294E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.34909573E-03 sigma(3 2)= -4.44853563E-05
sigma(2 2)= -5.80528334E-03 sigma(3 1)= -2.15012940E-05
sigma(3 3)= -5.80528334E-03 sigma(2 1)= -2.15012940E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6632E+02 GPa]
- sigma(1 1)= -1.57375803E+02 sigma(3 2)= -1.30880415E+00
- sigma(2 2)= -1.70797304E+02 sigma(3 1)= -6.32589803E-01
- sigma(3 3)= -1.70797304E+02 sigma(2 1)= -6.32589803E-01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 12, image: 4, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0585663918753 -1.059E+00 3.618E-06 1.000E+00 7.949E-04 7.949E-04
ETOT 2 -1.0591951797915 -6.288E-04 3.945E-10 1.041E-02 5.984E-04 1.393E-03
ETOT 3 -1.0591995836654 -4.404E-06 4.390E-08 2.072E-05 4.266E-05 1.436E-03
ETOT 4 -1.0591995874365 -3.771E-09 2.433E-11 7.128E-09 3.238E-06 1.433E-03
ETOT 5 -1.0591995874376 -1.122E-12 2.292E-15 3.211E-12 4.166E-07 1.432E-03
ETOT 6 -1.0591995874376 -2.220E-16 3.076E-18 4.445E-15 3.666E-09 1.432E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 3.666E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.63679193E-03 sigma(3 2)= 1.92486772E-07
sigma(2 2)= -5.84266829E-03 sigma(3 1)= 5.03238624E-14
sigma(3 3)= -5.84266829E-03 sigma(2 1)= 5.03238624E-14
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 12, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.220E-16, res2: 4.445E-15, residm: 3.076E-18, diffor: 3.666E-09, }
etotal : -1.05919959E+00
entropy : 0.00000000E+00
fermie : 2.58217214E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.63679193E-03, 5.03238624E-14, 5.03238624E-14, ]
- [ 5.03238624E-14, -5.84266829E-03, 1.92486772E-07, ]
- [ 5.03238624E-14, 1.92486772E-07, -5.84266829E-03, ]
pressure_GPa: 1.6007E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.0000E-01, 1.2157E-01, 1.2157E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.08698044E-12, 1.43228656E-03, 1.43228656E-03, ]
- [ -1.08698044E-12, -1.43228656E-03, -1.43228656E-03, ]
force_length_stats: {min: 2.02555907E-03, max: 2.02555907E-03, mean: 2.02555907E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.48912274
2 2.00000 2.52832207
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.611E-19; max= 30.760E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000013 0.121566139926 0.121566139926
rms dE/dt= 3.5084E-03; max dE/dt= 4.2969E-03; dE/dt below (all hartree)
1 -0.000000000003 -0.004296859646 -0.004296859646
2 0.000000000003 0.004296859699 0.004296859699
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.79376581290566 0.19299009175604 0.19299009175604
cartesian forces (hartree/bohr) at end:
1 0.00000000000109 0.00143228655758 0.00143228655758
2 -0.00000000000109 -0.00143228655758 -0.00143228655758
frms,max,avg= 1.1694571E-03 1.4322866E-03 3.605E-14 -8.871E-12 -8.871E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000005589 0.07365112987315 0.07365112987315
2 -0.00000000005589 -0.07365112987315 -0.07365112987315
frms,max,avg= 6.0135896E-02 7.3651130E-02 1.854E-12 -4.562E-10 -4.562E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25822 Average Vxc (hartree)= -0.45033
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45089
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 12, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.36516287362862E+00
hartree : 9.57903974848470E-02
xc : -7.87426117144887E-01
Ewald energy : -1.02526701985595E+00
psp_core : 6.22030071870939E-03
local_psp : -7.13680022268924E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05919958743759E+00
total_energy_eV : -2.88222865581179E+01
band_energy : -1.86242225444850E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.63679193E-03 sigma(3 2)= 1.92486772E-07
sigma(2 2)= -5.84266829E-03 sigma(3 1)= 5.03238624E-14
sigma(3 3)= -5.84266829E-03 sigma(2 1)= 5.03238624E-14
-Cartesian components of stress tensor (GPa) [Pressure= 1.6007E+02 GPa]
- sigma(1 1)= -1.36419105E+02 sigma(3 2)= 5.66315540E-03
- sigma(2 2)= -1.71897207E+02 sigma(3 1)= 1.48057890E-09
- sigma(3 3)= -1.71897207E+02 sigma(2 1)= 1.48057890E-09
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 12, image: 5, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0590842178862 -1.059E+00 2.221E-06 1.485E+00 1.174E-02 1.174E-02
ETOT 2 -1.0603144048396 -1.230E-03 1.356E-09 8.895E-03 7.622E-03 4.118E-03
ETOT 3 -1.0603172487726 -2.844E-06 1.443E-08 8.223E-05 2.660E-04 3.852E-03
ETOT 4 -1.0603172724896 -2.372E-08 2.145E-10 3.537E-08 3.380E-05 3.819E-03
ETOT 5 -1.0603172725012 -1.163E-11 1.844E-13 9.018E-12 8.445E-07 3.818E-03
ETOT 6 -1.0603172725012 -5.773E-15 6.227E-17 1.197E-14 9.018E-09 3.818E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 9.018E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.34909573E-03 sigma(3 2)= -4.44853564E-05
sigma(2 2)= -5.80528334E-03 sigma(3 1)= 2.15012942E-05
sigma(3 3)= -5.80528334E-03 sigma(2 1)= 2.15012942E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 12, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -5.773E-15, res2: 1.197E-14, residm: 6.227E-17, diffor: 9.018E-09, }
etotal : -1.06031727E+00
entropy : 0.00000000E+00
fermie : 2.55639631E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.34909573E-03, 2.15012942E-05, 2.15012942E-05, ]
- [ 2.15012942E-05, -5.80528334E-03, -4.44853564E-05, ]
- [ 2.15012942E-05, -4.44853564E-05, -5.80528334E-03, ]
pressure_GPa: 1.6632E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.9537E-01, 1.5485E-01, 1.5485E-01, H]
cartesian_forces: # hartree/bohr
- [ -3.81821830E-03, -9.14973815E-04, -9.14973815E-04, ]
- [ 3.81821830E-03, 9.14973815E-04, 9.14973815E-04, ]
force_length_stats: {min: 4.03151896E-03, max: 4.03151896E-03, mean: 4.03151896E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45469394
2 2.00000 2.48308139
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.382E-18; max= 62.268E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.595373537182 0.154847406333 0.154847406333
rms dE/dt= 6.9828E-03; max dE/dt= 1.1455E-02; dE/dt below (all hartree)
1 0.011454654844 0.002744921448 0.002744921448
2 -0.011454654943 -0.002744921441 -0.002744921441
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.94517431942269 0.24582515472229 0.24582515472229
cartesian forces (hartree/bohr) at end:
1 -0.00381821829786 -0.00091497381476 -0.00091497381476
2 0.00381821829786 0.00091497381476 0.00091497381476
frms,max,avg= 2.3275986E-03 3.8182183E-03 1.643E-11 -1.147E-12 -1.147E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.19634066259420 -0.04704984132187 -0.04704984132187
2 0.19634066259420 0.04704984132187 0.04704984132187
frms,max,avg= 1.1968992E-01 1.9634066E-01 8.448E-10 -5.899E-11 -5.899E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25564 Average Vxc (hartree)= -0.44942
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45007
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 12, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.38815738266548E+00
hartree : 1.03435036031826E-01
xc : -7.92235462526312E-01
Ewald energy : -1.01737653451280E+00
psp_core : 6.22030071870939E-03
local_psp : -7.48517994878096E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06031727250120E+00
total_energy_eV : -2.88527003154183E+01
band_energy : -1.89155905586203E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.34909573E-03 sigma(3 2)= -4.44853564E-05
sigma(2 2)= -5.80528334E-03 sigma(3 1)= 2.15012942E-05
sigma(3 3)= -5.80528334E-03 sigma(2 1)= 2.15012942E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6632E+02 GPa]
- sigma(1 1)= -1.57375803E+02 sigma(3 2)= -1.30880415E+00
- sigma(2 2)= -1.70797304E+02 sigma(3 1)= 6.32589809E-01
- sigma(3 3)= -1.70797304E+02 sigma(2 1)= 6.32589809E-01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 6/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 12, image: 6, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0596025805368 -1.060E+00 7.347E-07 1.783E+00 8.049E-03 8.049E-03
ETOT 2 -1.0611991975778 -1.597E-03 1.012E-09 7.650E-03 6.488E-03 1.561E-03
ETOT 3 -1.0612010969384 -1.899E-06 6.551E-09 1.017E-04 2.155E-04 1.345E-03
ETOT 4 -1.0612011263631 -2.942E-08 1.376E-10 2.141E-08 4.275E-05 1.302E-03
ETOT 5 -1.0612011263680 -4.889E-12 2.472E-14 5.923E-12 7.174E-07 1.302E-03
ETOT 6 -1.0612011263680 3.331E-15 1.347E-17 4.822E-15 1.014E-08 1.302E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.014E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57240950E-03 sigma(3 2)= -8.14839539E-05
sigma(2 2)= -5.75816275E-03 sigma(3 1)= 9.15514374E-05
sigma(3 3)= -5.75816275E-03 sigma(2 1)= 9.15514374E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 12, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 3.331E-15, res2: 4.822E-15, residm: 1.347E-17, diffor: 1.014E-08, }
etotal : -1.06120113E+00
entropy : 0.00000000E+00
fermie : 2.58677505E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.57240950E-03, 9.15514374E-05, 9.15514374E-05, ]
- [ 9.15514374E-05, -5.75816275E-03, -8.14839539E-05, ]
- [ 9.15514374E-05, -8.14839539E-05, -5.75816275E-03, ]
pressure_GPa: 1.6759E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.6640E-01, 2.0861E-01, 2.0861E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.30200811E-03, -1.00071332E-03, -1.00071332E-03, ]
- [ 1.30200811E-03, 1.00071332E-03, 1.00071332E-03, ]
force_length_stats: {min: 1.92303910E-03, max: 1.92303910E-03, mean: 1.92303910E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41434982
2 2.00000 2.46420983
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.495E-19; max= 13.465E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.666396584902 0.208613257566 0.208613257566
rms dE/dt= 3.3308E-03; max dE/dt= 3.9060E-03; dE/dt below (all hartree)
1 0.003906024298 0.003002139995 0.003002139995
2 -0.003906024340 -0.003002139900 -0.003002139900
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.05792565383640 0.33118014394135 0.33118014394135
cartesian forces (hartree/bohr) at end:
1 -0.00130200810645 -0.00100071331582 -0.00100071331582
2 0.00130200810645 0.00100071331582 0.00100071331582
frms,max,avg= 1.1102671E-03 1.3020081E-03 6.951E-12 -1.591E-11 -1.591E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.06695194312651 -0.05145874336342 -0.05145874336342
2 0.06695194312651 0.05145874336342 0.05145874336342
frms,max,avg= 5.7092227E-02 6.6951943E-02 3.574E-10 -8.179E-10 -8.179E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25868 Average Vxc (hartree)= -0.44942
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44698
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 12, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 1.39722300892854E+00
hartree : 1.05556452924366E-01
xc : -7.93719403882521E-01
Ewald energy : -1.02238457765796E+00
psp_core : 6.22030071870939E-03
local_psp : -7.54096907399129E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06120112636800E+00
total_energy_eV : -2.88767512022640E+01
band_energy : -1.83391743197545E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57240950E-03 sigma(3 2)= -8.14839539E-05
sigma(2 2)= -5.75816275E-03 sigma(3 1)= 9.15514374E-05
sigma(3 3)= -5.75816275E-03 sigma(2 1)= 9.15514374E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6759E+02 GPa]
- sigma(1 1)= -1.63945920E+02 sigma(3 2)= -2.39734029E+00
- sigma(2 2)= -1.69410968E+02 sigma(3 1)= 2.69353583E+00
- sigma(3 3)= -1.69410968E+02 sigma(2 1)= 2.69353583E+00
------------------------------------------------------------
NUDGED ELASTIC BAND:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 1.295E-05 Hartree
Moving images of the cell...
================================================================================
NUDGED ELASTIC BAND (CLIMBING IMAGE + STEEPEST-DESCENT) - TIME STEP 13
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 13, image: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0595989350991 -1.060E+00 8.923E-07 1.781E+00 8.084E-03 8.084E-03
ETOT 2 -1.0611946439821 -1.596E-03 1.018E-09 7.654E-03 6.512E-03 1.572E-03
ETOT 3 -1.0611965462148 -1.902E-06 6.645E-09 1.017E-04 2.162E-04 1.356E-03
ETOT 4 -1.0611965756522 -2.944E-08 1.377E-10 2.145E-08 4.281E-05 1.313E-03
ETOT 5 -1.0611965756571 -4.905E-12 2.510E-14 5.907E-12 7.183E-07 1.312E-03
ETOT 6 -1.0611965756571 -1.332E-15 1.341E-17 4.794E-15 1.013E-08 1.312E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.013E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57164848E-03 sigma(3 2)= -8.13389027E-05
sigma(2 2)= -5.75873931E-03 sigma(3 1)= -9.13100818E-05
sigma(3 3)= -5.75873931E-03 sigma(2 1)= -9.13100818E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 13, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.332E-15, res2: 4.794E-15, residm: 1.341E-17, diffor: 1.013E-08, }
etotal : -1.06119658E+00
entropy : 0.00000000E+00
fermie : 2.58650734E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.57164848E-03, -9.13100818E-05, -9.13100818E-05, ]
- [ -9.13100818E-05, -5.75873931E-03, -8.13389027E-05, ]
- [ -9.13100818E-05, -8.13389027E-05, -5.75873931E-03, ]
pressure_GPa: 1.6759E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.3416E-01, 2.0822E-01, 2.0822E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.31233164E-03, -1.00900550E-03, -1.00900550E-03, ]
- [ -1.31233164E-03, 1.00900550E-03, 1.00900550E-03, ]
force_length_stats: {min: 1.93865895E-03, max: 1.93865895E-03, mean: 1.93865895E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41458175
2 2.00000 2.46421767
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.207E-19; max= 13.409E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.334157536988 0.208218888739 0.208218888739
rms dE/dt= 3.3579E-03; max dE/dt= 3.9370E-03; dE/dt below (all hartree)
1 -0.003936994895 0.003027016547 0.003027016547
2 0.003936994938 -0.003027016460 -0.003027016460
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.53048565795772 0.33055407095518 0.33055407095518
cartesian forces (hartree/bohr) at end:
1 0.00131233163880 -0.00100900550113 -0.00100900550113
2 -0.00131233163880 0.00100900550113 0.00100900550113
frms,max,avg= 1.1192853E-03 1.3123316E-03 -7.086E-12 -1.447E-11 -1.447E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.06748280045959 -0.05188514464038 -0.05188514464038
2 -0.06748280045959 0.05188514464038 0.05188514464038
frms,max,avg= 5.7555958E-02 6.7482800E-02 -3.644E-10 -7.440E-10 -7.440E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25865 Average Vxc (hartree)= -0.44942
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44606
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 13, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.39719653074866E+00
hartree : 1.05553743727975E-01
xc : -7.93716589890420E-01
Ewald energy : -1.02233878903472E+00
psp_core : 6.22030071870939E-03
local_psp : -7.54111771927355E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06119657565715E+00
total_energy_eV : -2.88766273711242E+01
band_energy : -1.83434762644677E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57164848E-03 sigma(3 2)= -8.13389027E-05
sigma(2 2)= -5.75873931E-03 sigma(3 1)= -9.13100818E-05
sigma(3 3)= -5.75873931E-03 sigma(2 1)= -9.13100818E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6759E+02 GPa]
- sigma(1 1)= -1.63923530E+02 sigma(3 2)= -2.39307273E+00
- sigma(2 2)= -1.69427931E+02 sigma(3 1)= -2.68643490E+00
- sigma(3 3)= -1.69427931E+02 sigma(2 1)= -2.68643490E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 13, image: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0590731094690 -1.059E+00 2.146E-06 1.485E+00 1.164E-02 1.164E-02
ETOT 2 -1.0603018462414 -1.229E-03 1.358E-09 8.931E-03 7.655E-03 3.985E-03
ETOT 3 -1.0603047081366 -2.862E-06 1.453E-08 8.225E-05 2.656E-04 3.720E-03
ETOT 4 -1.0603047318524 -2.372E-08 2.137E-10 3.577E-08 3.370E-05 3.686E-03
ETOT 5 -1.0603047318642 -1.177E-11 1.874E-13 9.271E-12 8.456E-07 3.686E-03
ETOT 6 -1.0603047318642 -1.132E-14 4.444E-17 1.247E-14 9.120E-09 3.686E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 9.120E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.35655221E-03 sigma(3 2)= -4.53989658E-05
sigma(2 2)= -5.80573216E-03 sigma(3 1)= -2.33053443E-05
sigma(3 3)= -5.80573216E-03 sigma(2 1)= -2.33053443E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 13, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.132E-14, res2: 1.247E-14, residm: 4.444E-17, diffor: 9.120E-09, }
etotal : -1.06030473E+00
entropy : 0.00000000E+00
fermie : 2.55388799E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.35655221E-03, -2.33053443E-05, -2.33053443E-05, ]
- [ -2.33053443E-05, -5.80573216E-03, -4.53989658E-05, ]
- [ -2.33053443E-05, -4.53989658E-05, -5.80573216E-03, ]
pressure_GPa: 1.6641E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.0527E-01, 1.5393E-01, 1.5393E-01, H]
cartesian_forces: # hartree/bohr
- [ 3.68567135E-03, -9.99542112E-04, -9.99542112E-04, ]
- [ -3.68567135E-03, 9.99542112E-04, 9.99542112E-04, ]
force_length_stats: {min: 3.94744755E-03, max: 3.94744755E-03, mean: 3.94744755E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45526603
2 2.00000 2.48762765
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.153E-18; max= 44.441E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.405270821360 0.153926852369 0.153926852369
rms dE/dt= 6.8372E-03; max dE/dt= 1.1057E-02; dE/dt below (all hartree)
1 -0.011057013998 0.002998626335 0.002998626335
2 0.011057014094 -0.002998626336 -0.002998626336
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.64338024591069 0.24436374619179 0.24436374619179
cartesian forces (hartree/bohr) at end:
1 0.00368567134863 -0.00099954211189 -0.00099954211189
2 -0.00368567134863 0.00099954211189 0.00099954211189
frms,max,avg= 2.2790599E-03 3.6856713E-03 -1.596E-11 1.076E-13 1.076E-13 h/b
cartesian forces (eV/Angstrom) at end:
1 0.18952482499528 -0.05139851764085 -0.05139851764085
2 -0.18952482499528 0.05139851764085 0.05139851764085
frms,max,avg= 1.1719396E-01 1.8952482E-01 -8.205E-10 5.534E-12 5.534E-12 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25539 Average Vxc (hartree)= -0.44939
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44961
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 13, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.38840485123640E+00
hartree : 1.03551274534371E-01
xc : -7.92303786940408E-01
Ewald energy : -1.01693733150326E+00
psp_core : 6.22030071870939E-03
local_psp : -7.49240039909996E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06030473186419E+00
total_energy_eV : -2.88523590673309E+01
band_energy : -1.89488213076826E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.35655221E-03 sigma(3 2)= -4.53989658E-05
sigma(2 2)= -5.80573216E-03 sigma(3 1)= -2.33053443E-05
sigma(3 3)= -5.80573216E-03 sigma(2 1)= -2.33053443E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6641E+02 GPa]
- sigma(1 1)= -1.57595180E+02 sigma(3 2)= -1.33568346E+00
- sigma(2 2)= -1.70810509E+02 sigma(3 1)= -6.85666786E-01
- sigma(3 3)= -1.70810509E+02 sigma(2 1)= -6.85666786E-01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 13, image: 4, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0585805582810 -1.059E+00 3.639E-06 1.008E+00 5.824E-04 5.824E-04
ETOT 2 -1.0592139124612 -6.334E-04 3.800E-10 1.052E-02 5.705E-04 1.153E-03
ETOT 3 -1.0592183517870 -4.439E-06 4.431E-08 2.096E-05 4.063E-05 1.194E-03
ETOT 4 -1.0592183556207 -3.834E-09 2.482E-11 7.308E-09 3.425E-06 1.190E-03
ETOT 5 -1.0592183556219 -1.146E-12 2.282E-15 3.280E-12 4.082E-07 1.190E-03
ETOT 6 -1.0592183556219 -3.997E-15 3.301E-18 4.522E-15 3.514E-09 1.190E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 3.514E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.67462261E-03 sigma(3 2)= -2.50365274E-06
sigma(2 2)= -5.83993372E-03 sigma(3 1)= 3.54517239E-14
sigma(3 3)= -5.83993372E-03 sigma(2 1)= 3.54517239E-14
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 13, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -3.997E-15, res2: 4.522E-15, residm: 3.301E-18, diffor: 3.514E-09, }
etotal : -1.05921836E+00
entropy : 0.00000000E+00
fermie : 2.57326249E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.67462261E-03, 3.54517239E-14, 3.54517239E-14, ]
- [ 3.54517239E-14, -5.83993372E-03, -2.50365274E-06, ]
- [ 3.54517239E-14, -2.50365274E-06, -5.83993372E-03, ]
pressure_GPa: 1.6039E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.0000E-01, 1.1918E-01, 1.1918E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.67755233E-13, 1.18973233E-03, 1.18973233E-03, ]
- [ 2.67755233E-13, -1.18973233E-03, -1.18973233E-03, ]
force_length_stats: {min: 1.68253560E-03, max: 1.68253560E-03, mean: 1.68253560E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.49005229
2 2.00000 2.52301700
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.815E-19; max= 33.009E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000015 0.119178995664 0.119178995664
rms dE/dt= 2.9142E-03; max dE/dt= 3.5692E-03; dE/dt below (all hartree)
1 0.000000000001 -0.003569196974 -0.003569196974
2 -0.000000000001 0.003569197030 0.003569197030
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.79376581290894 0.18920042474384 0.18920042474384
cartesian forces (hartree/bohr) at end:
1 -0.00000000000027 0.00118973233403 0.00118973233403
2 0.00000000000027 -0.00118973233403 -0.00118973233403
frms,max,avg= 9.7141238E-04 1.1897323E-03 3.811E-14 -9.315E-12 -9.315E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000001377 0.06117849126235 0.06117849126235
2 0.00000000001377 -0.06117849126235 -0.06117849126235
frms,max,avg= 4.9952029E-02 6.1178491E-02 1.960E-12 -4.790E-10 -4.790E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25733 Average Vxc (hartree)= -0.45022
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45123
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 13, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.36654498172810E+00
hartree : 9.63638561401913E-02
xc : -7.87773453630455E-01
Ewald energy : -1.02362046817449E+00
psp_core : 6.22030071870939E-03
local_psp : -7.16953572403915E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05921835562186E+00
total_energy_eV : -2.88227972663845E+01
band_energy : -1.87445548652287E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.67462261E-03 sigma(3 2)= -2.50365274E-06
sigma(2 2)= -5.83993372E-03 sigma(3 1)= 3.54517239E-14
sigma(3 3)= -5.83993372E-03 sigma(2 1)= 3.54517239E-14
-Cartesian components of stress tensor (GPa) [Pressure= 1.6039E+02 GPa]
- sigma(1 1)= -1.37532122E+02 sigma(3 2)= -7.36599943E-02
- sigma(2 2)= -1.71816753E+02 sigma(3 1)= 1.04302555E-09
- sigma(3 3)= -1.71816753E+02 sigma(2 1)= 1.04302555E-09
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 13, image: 5, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0590734783798 -1.059E+00 2.240E-06 1.485E+00 1.163E-02 1.163E-02
ETOT 2 -1.0603018459686 -1.228E-03 1.355E-09 8.932E-03 7.644E-03 3.986E-03
ETOT 3 -1.0603047081525 -2.862E-06 1.452E-08 8.222E-05 2.658E-04 3.720E-03
ETOT 4 -1.0603047318526 -2.370E-08 2.135E-10 3.574E-08 3.369E-05 3.686E-03
ETOT 5 -1.0603047318643 -1.176E-11 1.870E-13 9.242E-12 8.452E-07 3.686E-03
ETOT 6 -1.0603047318643 -7.105E-15 4.398E-17 1.239E-14 9.127E-09 3.686E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 9.127E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.35655221E-03 sigma(3 2)= -4.53989658E-05
sigma(2 2)= -5.80573216E-03 sigma(3 1)= 2.33053445E-05
sigma(3 3)= -5.80573216E-03 sigma(2 1)= 2.33053445E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 13, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -7.105E-15, res2: 1.239E-14, residm: 4.398E-17, diffor: 9.127E-09, }
etotal : -1.06030473E+00
entropy : 0.00000000E+00
fermie : 2.55388799E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.35655221E-03, 2.33053445E-05, 2.33053445E-05, ]
- [ 2.33053445E-05, -5.80573216E-03, -4.53989658E-05, ]
- [ 2.33053445E-05, -4.53989658E-05, -5.80573216E-03, ]
pressure_GPa: 1.6641E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.9473E-01, 1.5393E-01, 1.5393E-01, H]
cartesian_forces: # hartree/bohr
- [ -3.68567135E-03, -9.99542112E-04, -9.99542112E-04, ]
- [ 3.68567135E-03, 9.99542112E-04, 9.99542112E-04, ]
force_length_stats: {min: 3.94744755E-03, max: 3.94744755E-03, mean: 3.94744755E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45526603
2 2.00000 2.48762765
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.024E-18; max= 43.979E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.594729178648 0.153926852379 0.153926852379
rms dE/dt= 6.8372E-03; max dE/dt= 1.1057E-02; dE/dt below (all hartree)
1 0.011057013990 0.002998626341 0.002998626341
2 -0.011057014090 -0.002998626333 -0.002998626333
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.94415137987243 0.24436374620710 0.24436374620710
cartesian forces (hartree/bohr) at end:
1 -0.00368567134668 -0.00099954211233 -0.00099954211233
2 0.00368567134668 0.00099954211233 0.00099954211233
frms,max,avg= 2.2790599E-03 3.6856713E-03 1.674E-11 -1.390E-12 -1.390E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.18952482489473 -0.05139851766329 -0.05139851766329
2 0.18952482489473 0.05139851766329 0.05139851766329
frms,max,avg= 1.1719396E-01 1.8952482E-01 8.609E-10 -7.146E-11 -7.146E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25539 Average Vxc (hartree)= -0.44939
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45018
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 13, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.38840485122560E+00
hartree : 1.03551274530444E-01
xc : -7.92303786937980E-01
Ewald energy : -1.01693733150681E+00
psp_core : 6.22030071870939E-03
local_psp : -7.49240039894300E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06030473186433E+00
total_energy_eV : -2.88523590673347E+01
band_energy : -1.89488213045222E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.35655221E-03 sigma(3 2)= -4.53989658E-05
sigma(2 2)= -5.80573216E-03 sigma(3 1)= 2.33053445E-05
sigma(3 3)= -5.80573216E-03 sigma(2 1)= 2.33053445E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6641E+02 GPa]
- sigma(1 1)= -1.57595180E+02 sigma(3 2)= -1.33568346E+00
- sigma(2 2)= -1.70810509E+02 sigma(3 1)= 6.85666792E-01
- sigma(3 3)= -1.70810509E+02 sigma(2 1)= 6.85666792E-01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 6/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 13, image: 6, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0595995081015 -1.060E+00 7.426E-07 1.781E+00 8.075E-03 8.075E-03
ETOT 2 -1.0611946433125 -1.595E-03 1.017E-09 7.655E-03 6.503E-03 1.572E-03
ETOT 3 -1.0611965462328 -1.903E-06 6.640E-09 1.017E-04 2.164E-04 1.356E-03
ETOT 4 -1.0611965756523 -2.942E-08 1.376E-10 2.144E-08 4.280E-05 1.313E-03
ETOT 5 -1.0611965756572 -4.900E-12 2.498E-14 5.910E-12 7.179E-07 1.312E-03
ETOT 6 -1.0611965756572 -1.110E-15 1.351E-17 4.797E-15 1.015E-08 1.312E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.015E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57164848E-03 sigma(3 2)= -8.13389028E-05
sigma(2 2)= -5.75873931E-03 sigma(3 1)= 9.13100820E-05
sigma(3 3)= -5.75873931E-03 sigma(2 1)= 9.13100820E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 13, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.110E-15, res2: 4.797E-15, residm: 1.351E-17, diffor: 1.015E-08, }
etotal : -1.06119658E+00
entropy : 0.00000000E+00
fermie : 2.58650734E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.57164848E-03, 9.13100820E-05, 9.13100820E-05, ]
- [ 9.13100820E-05, -5.75873931E-03, -8.13389028E-05, ]
- [ 9.13100820E-05, -8.13389028E-05, -5.75873931E-03, ]
pressure_GPa: 1.6759E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.6584E-01, 2.0822E-01, 2.0822E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.31233164E-03, -1.00900550E-03, -1.00900550E-03, ]
- [ 1.31233164E-03, 1.00900550E-03, 1.00900550E-03, ]
force_length_stats: {min: 1.93865895E-03, max: 1.93865895E-03, mean: 1.93865895E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41458175
2 2.00000 2.46421767
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.514E-19; max= 13.514E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.665842463016 0.208218888742 0.208218888742
rms dE/dt= 3.3579E-03; max dE/dt= 3.9370E-03; dE/dt below (all hartree)
1 0.003936994889 0.003027016553 0.003027016553
2 -0.003936994936 -0.003027016459 -0.003027016459
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.05704596781921 0.33055407096127 0.33055407096127
cartesian forces (hartree/bohr) at end:
1 -0.00131233163746 -0.00100900550191 -0.00100900550191
2 0.00131233163746 0.00100900550191 0.00100900550191
frms,max,avg= 1.1192853E-03 1.3123316E-03 7.740E-12 -1.573E-11 -1.573E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.06748280039048 -0.05188514468049 -0.05188514468049
2 0.06748280039048 0.05188514468049 0.05188514468049
frms,max,avg= 5.7555958E-02 6.7482800E-02 3.980E-10 -8.086E-10 -8.086E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25865 Average Vxc (hartree)= -0.44942
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44700
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 13, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 1.39719653073676E+00
hartree : 1.05553743723999E-01
xc : -7.93716589887905E-01
Ewald energy : -1.02233878903601E+00
psp_core : 6.22030071870939E-03
local_psp : -7.54111771912740E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06119657565718E+00
total_energy_eV : -2.88766273711252E+01
band_energy : -1.83434762605331E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57164848E-03 sigma(3 2)= -8.13389028E-05
sigma(2 2)= -5.75873931E-03 sigma(3 1)= 9.13100820E-05
sigma(3 3)= -5.75873931E-03 sigma(2 1)= 9.13100820E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6759E+02 GPa]
- sigma(1 1)= -1.63923530E+02 sigma(3 2)= -2.39307274E+00
- sigma(2 2)= -1.69427931E+02 sigma(3 1)= 2.68643491E+00
- sigma(3 3)= -1.69427931E+02 sigma(2 1)= 2.68643491E+00
------------------------------------------------------------
NUDGED ELASTIC BAND:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 1.059E-05 Hartree
Moving images of the cell...
================================================================================
NUDGED ELASTIC BAND (CLIMBING IMAGE + STEEPEST-DESCENT) - TIME STEP 14
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 14, image: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0595959976897 -1.060E+00 8.980E-07 1.781E+00 8.099E-03 8.099E-03
ETOT 2 -1.0611905713275 -1.595E-03 1.023E-09 7.660E-03 6.526E-03 1.574E-03
ETOT 3 -1.0611924767877 -1.905E-06 6.723E-09 1.017E-04 2.170E-04 1.357E-03
ETOT 4 -1.0611925062256 -2.944E-08 1.377E-10 2.148E-08 4.286E-05 1.314E-03
ETOT 5 -1.0611925062305 -4.916E-12 2.534E-14 5.896E-12 7.188E-07 1.314E-03
ETOT 6 -1.0611925062305 -6.439E-15 1.344E-17 4.773E-15 1.014E-08 1.314E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.014E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57131869E-03 sigma(3 2)= -8.13252193E-05
sigma(2 2)= -5.75933364E-03 sigma(3 1)= -9.12622433E-05
sigma(3 3)= -5.75933364E-03 sigma(2 1)= -9.12622433E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 14, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -6.439E-15, res2: 4.773E-15, residm: 1.344E-17, diffor: 1.014E-08, }
etotal : -1.06119251E+00
entropy : 0.00000000E+00
fermie : 2.58618324E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.57131869E-03, -9.12622433E-05, -9.12622433E-05, ]
- [ -9.12622433E-05, -5.75933364E-03, -8.13252193E-05, ]
- [ -9.12622433E-05, -8.13252193E-05, -5.75933364E-03, ]
pressure_GPa: 1.6760E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.3464E-01, 2.0786E-01, 2.0786E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.31361866E-03, -1.02186609E-03, -1.02186609E-03, ]
- [ -1.31361866E-03, 1.02186609E-03, 1.02186609E-03, ]
force_length_stats: {min: 1.95295023E-03, max: 1.95295023E-03, mean: 1.95295023E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41478808
2 2.00000 2.46422456
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.187E-19; max= 13.444E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.334639641234 0.207862646938 0.207862646938
rms dE/dt= 3.3826E-03; max dE/dt= 3.9409E-03; dE/dt below (all hartree)
1 -0.003940855949 0.003065598321 0.003065598321
2 0.003940855995 -0.003065598235 -0.003065598235
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.53125101369485 0.32998852583059 0.32998852583059
cartesian forces (hartree/bohr) at end:
1 0.00131361865735 -0.00102186609271 -0.00102186609271
2 -0.00131361865735 0.00102186609271 0.00102186609271
frms,max,avg= 1.1275363E-03 1.3136187E-03 -7.752E-12 -1.428E-11 -1.428E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.06754898160895 -0.05254646279313 -0.05254646279313
2 -0.06754898160895 0.05254646279313 0.05254646279313
frms,max,avg= 5.7980245E-02 6.7548982E-02 -3.986E-10 -7.343E-10 -7.343E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25862 Average Vxc (hartree)= -0.44942
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44608
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 14, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.39718917028686E+00
hartree : 1.05557611508788E-01
xc : -7.93717907768951E-01
Ewald energy : -1.02228291371841E+00
psp_core : 6.22030071870939E-03
local_psp : -7.54158767257478E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06119250623048E+00
total_energy_eV : -2.88765166363931E+01
band_energy : -1.83483103443662E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57131869E-03 sigma(3 2)= -8.13252193E-05
sigma(2 2)= -5.75933364E-03 sigma(3 1)= -9.12622433E-05
sigma(3 3)= -5.75933364E-03 sigma(2 1)= -9.12622433E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6760E+02 GPa]
- sigma(1 1)= -1.63913827E+02 sigma(3 2)= -2.39267015E+00
- sigma(2 2)= -1.69445417E+02 sigma(3 1)= -2.68502745E+00
- sigma(3 3)= -1.69445417E+02 sigma(2 1)= -2.68502745E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 14, image: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0590637188826 -1.059E+00 2.163E-06 1.484E+00 1.155E-02 1.155E-02
ETOT 2 -1.0602905976544 -1.227E-03 1.357E-09 8.964E-03 7.672E-03 3.877E-03
ETOT 3 -1.0602934757225 -2.878E-06 1.461E-08 8.221E-05 2.655E-04 3.611E-03
ETOT 4 -1.0602934994145 -2.369E-08 2.128E-10 3.609E-08 3.358E-05 3.578E-03
ETOT 5 -1.0602934994264 -1.188E-11 1.897E-13 9.469E-12 8.459E-07 3.577E-03
ETOT 6 -1.0602934994264 -8.438E-15 6.716E-17 1.284E-14 9.223E-09 3.577E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 9.223E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.36255759E-03 sigma(3 2)= -4.61079853E-05
sigma(2 2)= -5.80607844E-03 sigma(3 1)= -2.47337801E-05
sigma(3 3)= -5.80607844E-03 sigma(2 1)= -2.47337801E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 14, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -8.438E-15, res2: 1.284E-14, residm: 6.716E-17, diffor: 9.223E-09, }
etotal : -1.06029350E+00
entropy : 0.00000000E+00
fermie : 2.55178981E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.36255759E-03, -2.47337801E-05, -2.47337801E-05, ]
- [ -2.47337801E-05, -5.80607844E-03, -4.61079853E-05, ]
- [ -2.47337801E-05, -4.61079853E-05, -5.80607844E-03, ]
pressure_GPa: 1.6647E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.0585E-01, 1.5313E-01, 1.5313E-01, H]
cartesian_forces: # hartree/bohr
- [ 3.57721112E-03, -1.06836188E-03, -1.06836188E-03, ]
- [ -3.57721112E-03, 1.06836188E-03, 1.06836188E-03, ]
force_length_stats: {min: 3.88319888E-03, max: 3.88319888E-03, mean: 3.88319888E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45576855
2 2.00000 2.48765650
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.094E-18; max= 67.160E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.405847007481 0.153128152382 0.153128152382
rms dE/dt= 6.7259E-03; max dE/dt= 1.0732E-02; dE/dt below (all hartree)
1 -0.010731633296 0.003205085627 0.003205085627
2 0.010731633394 -0.003205085626 -0.003205085626
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.64429495960009 0.24309578470291 0.24309578470291
cartesian forces (hartree/bohr) at end:
1 0.00357721111503 -0.00106836187546 -0.00106836187546
2 -0.00357721111503 0.00106836187546 0.00106836187546
frms,max,avg= 2.2419659E-03 3.5772111E-03 -1.622E-11 -1.547E-13 -1.547E-13 h/b
cartesian forces (eV/Angstrom) at end:
1 0.18394757600911 -0.05493737187223 -0.05493737187223
2 -0.18394757600911 0.05493737187223 0.05493737187223
frms,max,avg= 1.1528651E-01 1.8394758E-01 -8.342E-10 -7.953E-12 -7.953E-12 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25518 Average Vxc (hartree)= -0.44937
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44971
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 14, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.38860157001533E+00
hartree : 1.03645369567850E-01
xc : -7.92358927061867E-01
Ewald energy : -1.01657016763978E+00
psp_core : 6.22030071870939E-03
local_psp : -7.49831645026618E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06029349942638E+00
total_energy_eV : -2.88520534171540E+01
band_energy : -1.89767704903688E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.36255759E-03 sigma(3 2)= -4.61079853E-05
sigma(2 2)= -5.80607844E-03 sigma(3 1)= -2.47337801E-05
sigma(3 3)= -5.80607844E-03 sigma(2 1)= -2.47337801E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6647E+02 GPa]
- sigma(1 1)= -1.57771865E+02 sigma(3 2)= -1.35654353E+00
- sigma(2 2)= -1.70820696E+02 sigma(3 1)= -7.27692811E-01
- sigma(3 3)= -1.70820696E+02 sigma(2 1)= -7.27692811E-01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 14, image: 4, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0585897743594 -1.059E+00 3.657E-06 1.015E+00 4.091E-04 4.091E-04
ETOT 2 -1.0592268693967 -6.371E-04 3.678E-10 1.060E-02 5.497E-04 9.589E-04
ETOT 3 -1.0592313378821 -4.468E-06 4.395E-08 2.116E-05 3.914E-05 9.980E-04
ETOT 4 -1.0592313417396 -3.858E-09 2.524E-11 7.386E-09 3.386E-06 9.946E-04
ETOT 5 -1.0592313417408 -1.157E-12 2.298E-15 3.299E-12 4.023E-07 9.942E-04
ETOT 6 -1.0592313417408 -1.110E-15 3.330E-18 4.546E-15 3.439E-09 9.942E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 3.439E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.70621711E-03 sigma(3 2)= -4.59292147E-06
sigma(2 2)= -5.83747655E-03 sigma(3 1)= 3.66349537E-14
sigma(3 3)= -5.83747655E-03 sigma(2 1)= 3.66349537E-14
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 14, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.110E-15, res2: 4.546E-15, residm: 3.330E-18, diffor: 3.439E-09, }
etotal : -1.05923134E+00
entropy : 0.00000000E+00
fermie : 2.56594995E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.70621711E-03, 3.66349537E-14, 3.66349537E-14, ]
- [ 3.66349537E-14, -5.83747655E-03, -4.59292147E-06, ]
- [ 3.66349537E-14, -4.59292147E-06, -5.83747655E-03, ]
pressure_GPa: 1.6065E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.0000E-01, 1.1720E-01, 1.1720E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.30242665E-13, 9.94214027E-04, 9.94214027E-04, ]
- [ 2.30242665E-13, -9.94214027E-04, -9.94214027E-04, ]
force_length_stats: {min: 1.40603096E-03, max: 1.40603096E-03, mean: 1.40603096E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.49080808
2 2.00000 2.51714193
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.811E-19; max= 33.297E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000015 0.117196108440 0.117196108440
rms dE/dt= 2.4353E-03; max dE/dt= 2.9826E-03; dE/dt below (all hartree)
1 0.000000000001 -0.002982642053 -0.002982642053
2 -0.000000000001 0.002982642111 0.002982642111
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.79376581290857 0.18605252856638 0.18605252856638
cartesian forces (hartree/bohr) at end:
1 -0.00000000000023 0.00099421402734 0.00099421402734
2 0.00000000000023 -0.00099421402734 -0.00099421402734
frms,max,avg= 8.1177235E-04 9.9421403E-04 3.705E-14 -9.744E-12 -9.744E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000001184 0.05112453654034 0.05112453654034
2 0.00000000001184 -0.05112453654034 -0.05112453654034
frms,max,avg= 4.1743009E-02 5.1124537E-02 1.905E-12 -5.011E-10 -5.011E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25659 Average Vxc (hartree)= -0.45014
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45151
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 14, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.36767995801176E+00
hartree : 9.68338912167022E-02
xc : -7.88058176454421E-01
Ewald energy : -1.02226658195168E+00
psp_core : 6.22030071870939E-03
local_psp : -7.19640733281841E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05923134174077E+00
total_energy_eV : -2.88231506366510E+01
band_energy : -1.88433755392525E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.70621711E-03 sigma(3 2)= -4.59292147E-06
sigma(2 2)= -5.83747655E-03 sigma(3 1)= 3.66349537E-14
sigma(3 3)= -5.83747655E-03 sigma(2 1)= 3.66349537E-14
-Cartesian components of stress tensor (GPa) [Pressure= 1.6065E+02 GPa]
- sigma(1 1)= -1.38461664E+02 sigma(3 2)= -1.35128392E-01
- sigma(2 2)= -1.71744461E+02 sigma(3 1)= 1.07783737E-09
- sigma(3 3)= -1.71744461E+02 sigma(2 1)= 1.07783737E-09
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 14, image: 5, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0590640887633 -1.059E+00 2.257E-06 1.484E+00 1.154E-02 1.154E-02
ETOT 2 -1.0602905973857 -1.227E-03 1.354E-09 8.964E-03 7.662E-03 3.877E-03
ETOT 3 -1.0602934757386 -2.878E-06 1.459E-08 8.217E-05 2.657E-04 3.611E-03
ETOT 4 -1.0602934994147 -2.368E-08 2.126E-10 3.606E-08 3.358E-05 3.578E-03
ETOT 5 -1.0602934994266 -1.187E-11 1.893E-13 9.439E-12 8.455E-07 3.577E-03
ETOT 6 -1.0602934994266 -3.331E-15 6.672E-17 1.276E-14 9.230E-09 3.577E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 9.230E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.36255759E-03 sigma(3 2)= -4.61079853E-05
sigma(2 2)= -5.80607844E-03 sigma(3 1)= 2.47337803E-05
sigma(3 3)= -5.80607844E-03 sigma(2 1)= 2.47337803E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 14, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -3.331E-15, res2: 1.276E-14, residm: 6.672E-17, diffor: 9.230E-09, }
etotal : -1.06029350E+00
entropy : 0.00000000E+00
fermie : 2.55178981E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.36255759E-03, 2.47337803E-05, 2.47337803E-05, ]
- [ 2.47337803E-05, -5.80607844E-03, -4.61079853E-05, ]
- [ 2.47337803E-05, -4.61079853E-05, -5.80607844E-03, ]
pressure_GPa: 1.6647E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.9415E-01, 1.5313E-01, 1.5313E-01, H]
cartesian_forces: # hartree/bohr
- [ -3.57721111E-03, -1.06836188E-03, -1.06836188E-03, ]
- [ 3.57721111E-03, 1.06836188E-03, 1.06836188E-03, ]
force_length_stats: {min: 3.88319888E-03, max: 3.88319888E-03, mean: 3.88319888E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45576855
2 2.00000 2.48765650
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.941E-18; max= 66.724E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.594152992529 0.153128152393 0.153128152393
rms dE/dt= 6.7259E-03; max dE/dt= 1.0732E-02; dE/dt below (all hartree)
1 0.010731633288 0.003205085633 0.003205085633
2 -0.010731633390 -0.003205085623 -0.003205085623
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.94323666618579 0.24309578472029 0.24309578472029
cartesian forces (hartree/bohr) at end:
1 -0.00357721111300 -0.00106836187594 -0.00106836187594
2 0.00357721111300 0.00106836187594 0.00106836187594
frms,max,avg= 2.2419659E-03 3.5772111E-03 1.698E-11 -1.637E-12 -1.637E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.18394757590452 -0.05493737189679 -0.05493737189679
2 0.18394757590452 0.05493737189679 0.05493737189679
frms,max,avg= 1.1528651E-01 1.8394758E-01 8.729E-10 -8.416E-11 -8.416E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25518 Average Vxc (hartree)= -0.44937
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45027
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 14, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.38860157000506E+00
hartree : 1.03645369564076E-01
xc : -7.92358927059535E-01
Ewald energy : -1.01657016764337E+00
psp_core : 6.22030071870939E-03
local_psp : -7.49831645011497E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06029349942655E+00
total_energy_eV : -2.88520534171587E+01
band_energy : -1.89767704872389E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.36255759E-03 sigma(3 2)= -4.61079853E-05
sigma(2 2)= -5.80607844E-03 sigma(3 1)= 2.47337803E-05
sigma(3 3)= -5.80607844E-03 sigma(2 1)= 2.47337803E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6647E+02 GPa]
- sigma(1 1)= -1.57771865E+02 sigma(3 2)= -1.35654353E+00
- sigma(2 2)= -1.70820696E+02 sigma(3 1)= 7.27692817E-01
- sigma(3 3)= -1.70820696E+02 sigma(2 1)= 7.27692817E-01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 6/ 7
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
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= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 14, image: 6, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0595965713838 -1.060E+00 7.496E-07 1.780E+00 8.090E-03 8.090E-03
ETOT 2 -1.0611905706577 -1.594E-03 1.023E-09 7.661E-03 6.516E-03 1.574E-03
ETOT 3 -1.0611924768057 -1.906E-06 6.717E-09 1.017E-04 2.171E-04 1.357E-03
ETOT 4 -1.0611925062256 -2.942E-08 1.376E-10 2.147E-08 4.285E-05 1.314E-03
ETOT 5 -1.0611925062305 -4.916E-12 2.522E-14 5.899E-12 7.184E-07 1.314E-03
ETOT 6 -1.0611925062305 -3.109E-15 1.355E-17 4.776E-15 1.015E-08 1.314E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.015E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57131869E-03 sigma(3 2)= -8.13252193E-05
sigma(2 2)= -5.75933364E-03 sigma(3 1)= 9.12622434E-05
sigma(3 3)= -5.75933364E-03 sigma(2 1)= 9.12622434E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 14, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -3.109E-15, res2: 4.776E-15, residm: 1.355E-17, diffor: 1.015E-08, }
etotal : -1.06119251E+00
entropy : 0.00000000E+00
fermie : 2.58618324E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.57131869E-03, 9.12622434E-05, 9.12622434E-05, ]
- [ 9.12622434E-05, -5.75933364E-03, -8.13252193E-05, ]
- [ 9.12622434E-05, -8.13252193E-05, -5.75933364E-03, ]
pressure_GPa: 1.6760E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.6536E-01, 2.0786E-01, 2.0786E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.31361866E-03, -1.02186609E-03, -1.02186609E-03, ]
- [ 1.31361866E-03, 1.02186609E-03, 1.02186609E-03, ]
force_length_stats: {min: 1.95295023E-03, max: 1.95295023E-03, mean: 1.95295023E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41478808
2 2.00000 2.46422456
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.498E-19; max= 13.549E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.665360358769 0.207862646944 0.207862646944
rms dE/dt= 3.3826E-03; max dE/dt= 3.9409E-03; dE/dt below (all hartree)
1 0.003940855948 0.003065598323 0.003065598323
2 -0.003940855999 -0.003065598230 -0.003065598230
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.05628061207958 0.32998852583972 0.32998852583972
cartesian forces (hartree/bohr) at end:
1 -0.00131361865791 -0.00102186609214 -0.00102186609214
2 0.00131361865791 0.00102186609214 0.00102186609214
frms,max,avg= 1.1275363E-03 1.3136187E-03 8.433E-12 -1.556E-11 -1.556E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.06754898163734 -0.05254646276376 -0.05254646276376
2 0.06754898163734 0.05254646276376 0.05254646276376
frms,max,avg= 5.7980245E-02 6.7548982E-02 4.336E-10 -8.000E-10 -8.000E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25862 Average Vxc (hartree)= -0.44942
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44702
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 14, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 1.39718917027102E+00
hartree : 1.05557611503277E-01
xc : -7.93717907765505E-01
Ewald energy : -1.02228291372341E+00
psp_core : 6.22030071870939E-03
local_psp : -7.54158767234605E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06119250623052E+00
total_energy_eV : -2.88765166363942E+01
band_energy : -1.83483103401747E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57131869E-03 sigma(3 2)= -8.13252193E-05
sigma(2 2)= -5.75933364E-03 sigma(3 1)= 9.12622434E-05
sigma(3 3)= -5.75933364E-03 sigma(2 1)= 9.12622434E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6760E+02 GPa]
- sigma(1 1)= -1.63913827E+02 sigma(3 2)= -2.39267016E+00
- sigma(2 2)= -1.69445417E+02 sigma(3 1)= 2.68502745E+00
- sigma(3 3)= -1.69445417E+02 sigma(2 1)= 2.68502745E+00
================================================================================
At time step 14
NUDGED ELASTIC BAND has reached energy convergence
with Average[Abs(Etotal(t)-Etotal(t-dt))]= 8.718E-06<tolimg= 1.000E-05
================================================================================
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 3.0000000000E+00 3.0000000000E+00 3.0000000000E+00 Bohr
amu 1.00794000E+00 1.00794000E+00
chksymbreak 0
densfor_pred 1
dynimage 0 1 1 1 1 1 0
ecut 1.50000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
etotal -1.0614840095E+00
etotal_2img -1.0611925062E+00
etotal_3img -1.0602934994E+00
etotal_4img -1.0592313417E+00
etotal_5img -1.0602934994E+00
etotal_6img -1.0611925062E+00
etotal_7img -1.0614840095E+00
fcart 2.3627974958E-06 2.3627999455E-06 2.3627999455E-06
-2.3627974958E-06 -2.3627999455E-06 -2.3627999455E-06
fcart_2img 1.3136186574E-03 -1.0218660927E-03 -1.0218660927E-03
-1.3136186574E-03 1.0218660927E-03 1.0218660927E-03
fcart_3img 3.5772111150E-03 -1.0683618755E-03 -1.0683618755E-03
-3.5772111150E-03 1.0683618755E-03 1.0683618755E-03
fcart_4img -2.3024266537E-13 9.9421402734E-04 9.9421402734E-04
2.3024266537E-13 -9.9421402734E-04 -9.9421402734E-04
fcart_5img -3.5772111130E-03 -1.0683618759E-03 -1.0683618759E-03
3.5772111130E-03 1.0683618759E-03 1.0683618759E-03
fcart_6img -1.3136186579E-03 -1.0218660921E-03 -1.0218660921E-03
1.3136186579E-03 1.0218660921E-03 1.0218660921E-03
fcart_7img -2.3627959875E-06 2.3627983583E-06 2.3627983583E-06
2.3627959875E-06 -2.3627983583E-06 -2.3627983583E-06
- fftalg 512
fxcartfactor 5.00000000E+00
iatfix 1
imgmov 5
kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
1.25000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 1.20000000E+01
P mkmem 20
natfix 1
natom 2
nband 1
ndynimage 5
neb_algo 2
neb_spring 1.00000000E-01 1.00000000E-01
ngfft 12 12 12
nimage 7
nkpt 20
nstep 20
nsym 2
ntimimage 15
ntypat 2
occ 2.000000
optforces 1
prtden 0
prtebands 0
prteig 0
prtgsr 0
prtwf 0
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 8
strten -5.6821488428E-03 -5.6821488432E-03 -5.6821488432E-03
-9.9837122710E-05 -9.9837122822E-05 -9.9837122822E-05
strten_2img -5.5713186861E-03 -5.7593336427E-03 -5.7593336427E-03
-8.1325219255E-05 -9.1262243317E-05 -9.1262243317E-05
strten_3img -5.3625575915E-03 -5.8060784371E-03 -5.8060784371E-03
-4.6107985306E-05 -2.4733780079E-05 -2.4733780079E-05
strten_4img -4.7062171098E-03 -5.8374765509E-03 -5.8374765509E-03
-4.5929214674E-06 3.6634953734E-14 3.6634953734E-14
strten_5img -5.3625575914E-03 -5.8060784369E-03 -5.8060784369E-03
-4.6107985346E-05 2.4733780290E-05 2.4733780290E-05
strten_6img -5.5713186859E-03 -5.7593336425E-03 -5.7593336425E-03
-8.1325219324E-05 9.1262243437E-05 9.1262243437E-05
strten_7img -5.6821488426E-03 -5.6821488431E-03 -5.6821488431E-03
-9.9837122896E-05 9.9837123023E-05 9.9837123023E-05
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
toldff 2.00000000E-06
tolimg 1.00000000E-05 Hartree
typat 1 2
wtk 0.03125 0.03125 0.03125 0.03125 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.03125 0.03125 0.03125 0.03125
0.06250 0.06250
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0583182222E-01 4.0583182222E-01 4.0583182222E-01
xangst_2img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.3125101369E-01 3.2998852583E-01 3.2998852583E-01
xangst_3img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.4429495960E-01 2.4309578470E-01 2.4309578470E-01
xangst_4img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.9376581291E-01 1.8605252857E-01 1.8605252857E-01
xangst_5img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9.4323666619E-01 2.4309578472E-01 2.4309578472E-01
xangst_6img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0562806121E+00 3.2998852584E-01 3.2998852584E-01
xangst_7img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.1816998036E+00 4.0583182222E-01 4.0583182222E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.6691100000E-01 7.6691100000E-01 7.6691100000E-01
xcart_2img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0039189237E+00 6.2358794081E-01 6.2358794081E-01
xcart_3img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.2175410224E+00 4.5938445715E-01 4.5938445715E-01
xcart_4img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5000000000E+00 3.5158832532E-01 3.5158832532E-01
xcart_5img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.7824589776E+00 4.5938445718E-01 4.5938445718E-01
xcart_6img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9960810763E+00 6.2358794083E-01 6.2358794083E-01
xcart_7img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2330890000E+00 7.6691100000E-01 7.6691100000E-01
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5563700000E-01 2.5563700000E-01 2.5563700000E-01
xred_2img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.3463964123E-01 2.0786264694E-01 2.0786264694E-01
xred_3img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0584700748E-01 1.5312815238E-01 1.5312815238E-01
xred_4img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000001E-01 1.1719610844E-01 1.1719610844E-01
xred_5img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.9415299253E-01 1.5312815239E-01 1.5312815239E-01
xred_6img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.6536035877E-01 2.0786264694E-01 2.0786264694E-01
xred_7img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.4436300000E-01 2.5563700000E-01 2.5563700000E-01
znucl 1.00000 1.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] 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
-
- [3] 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:
-
- [4] 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= 6.6 wall= 8.0
================================================================================
Calculation completed.
.Delivered 431 WARNINGs and 162 COMMENTs to log file.
+Overall time at end (sec) : cpu= 6.6 wall= 8.0
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