scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/v6/Refs/t26.abo

13962 lines
635 KiB
Plaintext
Raw Permalink Blame History

.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_t26/t26.abi
- output file -> t26.abo
- root for input files -> t26i
- root for output files -> t26o
DATASET 1 : space group Cm (# 8); Bravais mC (1-face-center monocl.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 12 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 20
mpw = 78 nfft = 1728 nkpt = 20
nimage = 6
================================================================================
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.
================================================================================
DATASET 2 : space group Cm (# 8); Bravais mC (1-face-center monocl.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
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 = 6
================================================================================
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 0
ecut 1.50000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
- fftalg 512
fxcartfactor 5.00000000E+00
iatfix 1
imgmov 5
jdtset 1 2
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
ndtset 2
ndynimage 4
neb_algo1 0
neb_algo2 1
ngfft 12 12 12
nimage 6
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
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0583182222E-01 4.0583182222E-01 4.0583182222E-01
xangst_2img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.6100541848E-01 4.0583182222E-01 4.0583182222E-01
xangst_3img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.1617901475E-01 4.0583182222E-01 4.0583182222E-01
xangst_4img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.7135261102E-01 4.0583182222E-01 4.0583182222E-01
xangst_5img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0265262073E+00 4.0583182222E-01 4.0583182222E-01
xangst_6img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.1816998036E+00 4.0583182222E-01 4.0583182222E-01
xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0583182222E-01 4.0583182222E-01 4.0583182222E-01
xangst_2img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.6100541848E-01 4.0583182222E-01 4.0583182222E-01
xangst_3img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.1617901475E-01 4.0583182222E-01 4.0583182222E-01
xangst_4img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.7135261102E-01 4.0583182222E-01 4.0583182222E-01
xangst_5img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0265262073E+00 4.0583182222E-01 4.0583182222E-01
xangst_6img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.1816998036E+00 4.0583182222E-01 4.0583182222E-01
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.6691100000E-01 7.6691100000E-01 7.6691100000E-01
xcart_2img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0601466000E+00 7.6691100000E-01 7.6691100000E-01
xcart_3img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3533822000E+00 7.6691100000E-01 7.6691100000E-01
xcart_4img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6466178000E+00 7.6691100000E-01 7.6691100000E-01
xcart_5img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9398534000E+00 7.6691100000E-01 7.6691100000E-01
xcart_6img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2330890000E+00 7.6691100000E-01 7.6691100000E-01
xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.6691100000E-01 7.6691100000E-01 7.6691100000E-01
xcart_2img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0601466000E+00 7.6691100000E-01 7.6691100000E-01
xcart_3img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3533822000E+00 7.6691100000E-01 7.6691100000E-01
xcart_4img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6466178000E+00 7.6691100000E-01 7.6691100000E-01
xcart_5img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9398534000E+00 7.6691100000E-01 7.6691100000E-01
xcart_6img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2330890000E+00 7.6691100000E-01 7.6691100000E-01
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5563700000E-01 2.5563700000E-01 2.5563700000E-01
xred_2img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.5338220000E-01 2.5563700000E-01 2.5563700000E-01
xred_3img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.5112740000E-01 2.5563700000E-01 2.5563700000E-01
xred_4img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.4887260000E-01 2.5563700000E-01 2.5563700000E-01
xred_5img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.4661780000E-01 2.5563700000E-01 2.5563700000E-01
xred_6img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.4436300000E-01 2.5563700000E-01 2.5563700000E-01
xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5563700000E-01 2.5563700000E-01 2.5563700000E-01
xred_2img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.5338220000E-01 2.5563700000E-01 2.5563700000E-01
xred_3img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.5112740000E-01 2.5563700000E-01 2.5563700000E-01
xred_4img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.4887260000E-01 2.5563700000E-01 2.5563700000E-01
xred_5img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.4661780000E-01 2.5563700000E-01 2.5563700000E-01
xred_6img2 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, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 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 (ORIGINAL ALGO. + STEEPEST-DESCENT) - TIME STEP 1
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 1/ 6
--------------------------------------------------------------------------------
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/ 6
--------------------------------------------------------------------------------
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 -1.0567669633207 -1.057E+00 1.469E-06 1.044E+00 2.489E-02 2.489E-02
ETOT 2 -1.0576516456946 -8.847E-04 7.880E-10 5.032E-03 3.204E-03 2.168E-02
ETOT 3 -1.0576533420073 -1.696E-06 8.307E-09 3.994E-05 1.573E-04 2.153E-02
ETOT 4 -1.0576533531458 -1.114E-08 7.527E-11 1.022E-08 1.945E-05 2.151E-02
ETOT 5 -1.0576533531484 -2.541E-12 9.012E-15 2.669E-12 6.029E-07 2.151E-02
ETOT 6 -1.0576533531484 -4.441E-15 1.159E-17 1.602E-15 6.185E-09 2.151E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.185E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.52252090E-03 sigma(3 2)= 3.37475723E-04
sigma(2 2)= -5.33044383E-03 sigma(3 1)= 4.04072157E-04
sigma(3 3)= -5.33044383E-03 sigma(2 1)= 4.04072157E-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: -4.441E-15, res2: 1.602E-15, residm: 1.159E-17, diffor: 6.185E-09, }
etotal : -1.05765335E+00
entropy : 0.00000000E+00
fermie : 2.97445024E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.52252090E-03, 4.04072157E-04, 4.04072157E-04, ]
- [ 4.04072157E-04, -5.33044383E-03, 3.37475723E-04, ]
- [ 4.04072157E-04, 3.37475723E-04, -5.33044383E-03, ]
pressure_GPa: 1.4890E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.5338E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ 2.15075654E-02, 1.73840832E-02, 1.73840832E-02, ]
- [ -2.15075654E-02, -1.73840832E-02, -1.73840832E-02, ]
force_length_stats: {min: 3.26647832E-02, max: 3.26647832E-02, mean: 3.26647832E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39851075
2 2.00000 2.42359944
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.267E-19; max= 11.589E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.353382200000 0.255637000000 0.255637000000
rms dE/dt= 5.6577E-02; max dE/dt= 6.4523E-02; dE/dt below (all hartree)
1 -0.064522696091 -0.052152249460 -0.052152249460
2 0.064522696209 0.052152249465 0.052152249465
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.56100541848418 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 0.02150756538336 0.01738408315409 0.01738408315409
2 -0.02150756538336 -0.01738408315409 -0.01738408315409
frms,max,avg= 1.8859021E-02 2.1507565E-02 -1.977E-11 -8.768E-13 -8.768E-13 h/b
cartesian forces (eV/Angstrom) at end:
1 1.10596338625382 0.89392542248830 0.89392542248830
2 -1.10596338625382 -0.89392542248830 -0.89392542248830
frms,max,avg= 9.6976979E-01 1.1059634E+00 -1.017E-09 -4.509E-11 -4.509E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.29745 Average Vxc (hartree)= -0.45435
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43536
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 : 1.32668004160786E+00
hartree : 7.70496124912696E-02
xc : -7.76373752375019E-01
Ewald energy : -1.08797538150788E+00
psp_core : 6.22030071870939E-03
local_psp : -6.03254174083316E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05765335314837E+00
total_energy_eV : -2.87802113833365E+01
band_energy : -1.37188143612537E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.52252090E-03 sigma(3 2)= 3.37475723E-04
sigma(2 2)= -5.33044383E-03 sigma(3 1)= 4.04072157E-04
sigma(3 3)= -5.33044383E-03 sigma(2 1)= 4.04072157E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4890E+02 GPa]
- sigma(1 1)= -1.33057136E+02 sigma(3 2)= 9.92887689E+00
- sigma(2 2)= -1.56827046E+02 sigma(3 1)= 1.18882113E+01
- sigma(3 3)= -1.56827046E+02 sigma(2 1)= 1.18882113E+01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 6
--------------------------------------------------------------------------------
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 -1.0516064804959 -1.052E+00 3.135E-06 5.455E-01 1.803E-02 1.803E-02
ETOT 2 -1.0519901513502 -3.837E-04 1.466E-10 4.365E-03 1.440E-03 1.856E-02
ETOT 3 -1.0519922273186 -2.076E-06 1.145E-08 1.012E-05 8.822E-05 1.861E-02
ETOT 4 -1.0519922299229 -2.604E-09 2.222E-11 6.312E-09 3.944E-06 1.861E-02
ETOT 5 -1.0519922299248 -1.839E-12 1.162E-14 2.316E-12 4.999E-07 1.860E-02
ETOT 6 -1.0519922299248 -4.441E-16 5.974E-18 3.005E-15 7.721E-09 1.860E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 7.721E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.58269192E-03 sigma(3 2)= 3.50237965E-04
sigma(2 2)= -5.41809824E-03 sigma(3 1)= 2.29985972E-04
sigma(3 3)= -5.41809824E-03 sigma(2 1)= 2.29985972E-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: -4.441E-16, res2: 3.005E-15, residm: 5.974E-18, diffor: 7.721E-09, }
etotal : -1.05199223E+00
entropy : 0.00000000E+00
fermie : 3.16287680E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.58269192E-03, 2.29985972E-04, 2.29985972E-04, ]
- [ 2.29985972E-04, -5.41809824E-03, 3.50237965E-04, ]
- [ 2.29985972E-04, 3.50237965E-04, -5.41809824E-03, ]
pressure_GPa: 1.4141E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.5113E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.23400721E-02, 1.86046848E-02, 1.86046848E-02, ]
- [ -1.23400721E-02, -1.86046848E-02, -1.86046848E-02, ]
force_length_stats: {min: 2.90610731E-02, max: 2.90610731E-02, mean: 2.90610731E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39968513
2 2.00000 2.43087627
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.927E-19; max= 59.743E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.451127400000 0.255637000000 0.255637000000
rms dE/dt= 5.0335E-02; max dE/dt= 5.5814E-02; dE/dt below (all hartree)
1 -0.037020216219 -0.055814054434 -0.055814054434
2 0.037020216215 0.055814054435 0.055814054435
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.71617901475139 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 0.01234007207231 0.01860468481145 0.01860468481145
2 -0.01234007207231 -0.01860468481145 -0.01860468481145
frms,max,avg= 1.6778418E-02 1.8604685E-02 5.796E-13 -1.300E-13 -1.300E-13 h/b
cartesian forces (eV/Angstrom) at end:
1 0.63455196589909 0.95669127804603 0.95669127804603
2 -0.63455196589909 -0.95669127804603 -0.95669127804603
frms,max,avg= 8.6278089E-01 9.5669128E-01 2.980E-11 -6.685E-12 -6.685E-12 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.31629 Average Vxc (hartree)= -0.45753
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43095
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 : 1.28169939424061E+00
hartree : 5.85257311898076E-02
xc : -7.64948732287524E-01
Ewald energy : -1.12223048054044E+00
psp_core : 6.22030071870939E-03
local_psp : -5.11258443245938E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05199222992477E+00
total_energy_eV : -2.86261643862204E+01
band_energy : -1.12125686571618E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.58269192E-03 sigma(3 2)= 3.50237965E-04
sigma(2 2)= -5.41809824E-03 sigma(3 1)= 2.29985972E-04
sigma(3 3)= -5.41809824E-03 sigma(2 1)= 2.29985972E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4141E+02 GPa]
- sigma(1 1)= -1.05406418E+02 sigma(3 2)= 1.03043550E+01
- sigma(2 2)= -1.59405927E+02 sigma(3 1)= 6.76641976E+00
- sigma(3 3)= -1.59405927E+02 sigma(2 1)= 6.76641976E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 6
--------------------------------------------------------------------------------
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 -1.0516066118295 -1.052E+00 2.419E-06 5.455E-01 1.803E-02 1.803E-02
ETOT 2 -1.0519901507641 -3.835E-04 1.468E-10 4.366E-03 1.429E-03 1.856E-02
ETOT 3 -1.0519922273203 -2.077E-06 1.145E-08 1.012E-05 8.830E-05 1.861E-02
ETOT 4 -1.0519922299229 -2.603E-09 2.224E-11 6.291E-09 3.941E-06 1.861E-02
ETOT 5 -1.0519922299248 -1.837E-12 1.161E-14 2.310E-12 4.997E-07 1.860E-02
ETOT 6 -1.0519922299248 -1.332E-15 6.027E-18 3.041E-15 7.661E-09 1.860E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 7.661E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.58269192E-03 sigma(3 2)= 3.50237965E-04
sigma(2 2)= -5.41809824E-03 sigma(3 1)= -2.29985972E-04
sigma(3 3)= -5.41809824E-03 sigma(2 1)= -2.29985972E-04
--- !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: -1.332E-15, res2: 3.041E-15, residm: 6.027E-18, diffor: 7.661E-09, }
etotal : -1.05199223E+00
entropy : 0.00000000E+00
fermie : 3.16287680E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.58269192E-03, -2.29985972E-04, -2.29985972E-04, ]
- [ -2.29985972E-04, -5.41809824E-03, 3.50237965E-04, ]
- [ -2.29985972E-04, 3.50237965E-04, -5.41809824E-03, ]
pressure_GPa: 1.4141E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.4887E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.23400721E-02, 1.86046848E-02, 1.86046848E-02, ]
- [ 1.23400721E-02, -1.86046848E-02, -1.86046848E-02, ]
force_length_stats: {min: 2.90610732E-02, max: 2.90610732E-02, mean: 2.90610732E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39968513
2 2.00000 2.43087627
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.621E-19; max= 60.267E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.548872600000 0.255637000000 0.255637000000
rms dE/dt= 5.0335E-02; max dE/dt= 5.5814E-02; dE/dt below (all hartree)
1 0.037020216238 -0.055814054461 -0.055814054461
2 -0.037020216214 0.055814054433 0.055814054433
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.87135261101861 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 -0.01234007207543 0.01860468481556 0.01860468481556
2 0.01234007207543 -0.01860468481556 -0.01860468481556
frms,max,avg= 1.6778418E-02 1.8604685E-02 -4.040E-12 4.687E-12 4.687E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.63455196605913 0.95669127825694 0.95669127825694
2 0.63455196605913 -0.95669127825694 -0.95669127825694
frms,max,avg= 8.6278089E-01 9.5669128E-01 -2.077E-10 2.410E-10 2.410E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.31629 Average Vxc (hartree)= -0.45753
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43128
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 : 1.28169939424912E+00
hartree : 5.85257311919909E-02
xc : -7.64948732289045E-01
Ewald energy : -1.12223048054044E+00
psp_core : 6.22030071870939E-03
local_psp : -5.11258443255105E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05199222992477E+00
total_energy_eV : -2.86261643862204E+01
band_energy : -1.12125686592313E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.58269192E-03 sigma(3 2)= 3.50237965E-04
sigma(2 2)= -5.41809824E-03 sigma(3 1)= -2.29985972E-04
sigma(3 3)= -5.41809824E-03 sigma(2 1)= -2.29985972E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4141E+02 GPa]
- sigma(1 1)= -1.05406418E+02 sigma(3 2)= 1.03043550E+01
- sigma(2 2)= -1.59405927E+02 sigma(3 1)= -6.76641976E+00
- sigma(3 3)= -1.59405927E+02 sigma(2 1)= -6.76641976E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 6
--------------------------------------------------------------------------------
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 -1.0567674730061 -1.057E+00 1.007E-06 1.044E+00 2.488E-02 2.488E-02
ETOT 2 -1.0576516439262 -8.842E-04 7.854E-10 5.035E-03 3.194E-03 2.168E-02
ETOT 3 -1.0576533420181 -1.698E-06 8.315E-09 3.991E-05 1.574E-04 2.153E-02
ETOT 4 -1.0576533531458 -1.113E-08 7.530E-11 1.021E-08 1.943E-05 2.151E-02
ETOT 5 -1.0576533531484 -2.534E-12 8.950E-15 2.659E-12 6.031E-07 2.151E-02
ETOT 6 -1.0576533531484 -3.775E-15 1.154E-17 1.552E-15 6.162E-09 2.151E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.162E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.52252090E-03 sigma(3 2)= 3.37475723E-04
sigma(2 2)= -5.33044383E-03 sigma(3 1)= -4.04072157E-04
sigma(3 3)= -5.33044383E-03 sigma(2 1)= -4.04072157E-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: -3.775E-15, res2: 1.552E-15, residm: 1.154E-17, diffor: 6.162E-09, }
etotal : -1.05765335E+00
entropy : 0.00000000E+00
fermie : 2.97445024E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.52252090E-03, -4.04072157E-04, -4.04072157E-04, ]
- [ -4.04072157E-04, -5.33044383E-03, 3.37475723E-04, ]
- [ -4.04072157E-04, 3.37475723E-04, -5.33044383E-03, ]
pressure_GPa: 1.4890E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.4662E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.15075654E-02, 1.73840832E-02, 1.73840832E-02, ]
- [ 2.15075654E-02, -1.73840832E-02, -1.73840832E-02, ]
force_length_stats: {min: 3.26647832E-02, max: 3.26647832E-02, mean: 3.26647832E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39851075
2 2.00000 2.42359944
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.175E-19; max= 11.543E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.646617800000 0.255637000000 0.255637000000
rms dE/dt= 5.6577E-02; max dE/dt= 6.4523E-02; dE/dt below (all hartree)
1 0.064522696134 -0.052152249473 -0.052152249473
2 -0.064522696223 0.052152249450 0.052152249450
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.02652620728582 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 -0.02150756539294 0.01738408315374 0.01738408315374
2 0.02150756539294 -0.01738408315374 -0.01738408315374
frms,max,avg= 1.8859021E-02 2.1507565E-02 1.480E-11 3.829E-12 3.829E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -1.10596338674641 0.89392542247047 0.89392542247047
2 1.10596338674641 -0.89392542247047 -0.89392542247047
frms,max,avg= 9.6976979E-01 1.1059634E+00 7.608E-10 1.969E-10 1.969E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.29745 Average Vxc (hartree)= -0.45435
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43621
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 : 1.32668004161617E+00
hartree : 7.70496124941920E-02
xc : -7.76373752376889E-01
Ewald energy : -1.08797538150788E+00
psp_core : 6.22030071870939E-03
local_psp : -6.03254174092675E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05765335314837E+00
total_energy_eV : -2.87802113833364E+01
band_energy : -1.37188143632668E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.52252090E-03 sigma(3 2)= 3.37475723E-04
sigma(2 2)= -5.33044383E-03 sigma(3 1)= -4.04072157E-04
sigma(3 3)= -5.33044383E-03 sigma(2 1)= -4.04072157E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4890E+02 GPa]
- sigma(1 1)= -1.33057136E+02 sigma(3 2)= 9.92887689E+00
- sigma(2 2)= -1.56827046E+02 sigma(3 1)= -1.18882113E+01
- sigma(3 3)= -1.56827046E+02 sigma(2 1)= -1.18882113E+01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 6/ 6
--------------------------------------------------------------------------------
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 -1.0597991460615 -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: 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: 1.998E-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: 6, }
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 (ORIGINAL ALGO. + STEEPEST-DESCENT) - TIME STEP 2
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 6
--------------------------------------------------------------------------------
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 -1.0589236099811 -1.059E+00 1.274E-06 1.345E+00 2.077E-02 2.077E-02
ETOT 2 -1.0600898182988 -1.166E-03 1.030E-09 6.269E-03 4.882E-03 1.589E-02
ETOT 3 -1.0600916596211 -1.841E-06 7.538E-09 6.351E-05 2.050E-04 1.568E-02
ETOT 4 -1.0600916776952 -1.807E-08 7.749E-11 1.551E-08 3.007E-05 1.565E-02
ETOT 5 -1.0600916776991 -3.844E-12 1.398E-14 3.937E-12 6.611E-07 1.565E-02
ETOT 6 -1.0600916776990 5.107E-15 6.640E-18 2.472E-15 8.327E-09 1.565E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 8.327E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.84335458E-03 sigma(3 2)= 1.61902412E-04
sigma(2 2)= -5.56458708E-03 sigma(3 1)= 2.35251709E-04
sigma(3 3)= -5.56458708E-03 sigma(2 1)= 2.35251709E-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: 5.107E-15, res2: 2.472E-15, residm: 6.640E-18, diffor: 8.327E-09, }
etotal : -1.06009168E+00
entropy : 0.00000000E+00
fermie : 2.79391901E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.84335458E-03, 2.35251709E-04, 2.35251709E-04, ]
- [ 2.35251709E-04, -5.56458708E-03, 1.61902412E-04, ]
- [ 2.35251709E-04, 1.61902412E-04, -5.56458708E-03, ]
pressure_GPa: 1.5664E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.5338E-01, 2.2666E-01, 2.2666E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.56512775E-02, 1.01670165E-02, 1.01670165E-02, ]
- [ -1.56512775E-02, -1.01670165E-02, -1.01670165E-02, ]
force_length_stats: {min: 2.12532101E-02, max: 2.12532101E-02, mean: 2.12532101E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41219053
2 2.00000 2.46264254
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.177E-19; max= 66.401E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.353382200000 0.226663528077 0.226663528077
rms dE/dt= 3.6812E-02; max dE/dt= 4.6954E-02; dE/dt below (all hartree)
1 -0.046953832500 -0.030501049570 -0.030501049570
2 0.046953832650 0.030501049684 0.030501049684
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.56100541848418 0.35983551923009 0.35983551923009
cartesian forces (hartree/bohr) at end:
1 0.01565127752504 0.01016701654235 0.01016701654235
2 -0.01565127752504 -0.01016701654235 -0.01016701654235
frms,max,avg= 1.2270547E-02 1.5651278E-02 -2.488E-11 -1.906E-11 -1.906E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.80482098193154 0.52280896711714 0.52280896711714
2 -0.80482098193154 -0.52280896711714 -0.52280896711714
frms,max,avg= 6.3097682E-01 8.0482098E-01 -1.280E-09 -9.803E-10 -9.803E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.27939 Average Vxc (hartree)= -0.45202
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44049
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 : 1.35813488353209E+00
hartree : 9.01560939506233E-02
xc : -7.84335307000930E-01
Ewald energy : -1.05803746550084E+00
psp_core : 6.22030071870939E-03
local_psp : -6.72230183398696E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06009167769905E+00
total_energy_eV : -2.88465615686601E+01
band_energy : -1.59014519727219E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.84335458E-03 sigma(3 2)= 1.61902412E-04
sigma(2 2)= -5.56458708E-03 sigma(3 1)= 2.35251709E-04
sigma(3 3)= -5.56458708E-03 sigma(2 1)= 2.35251709E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5664E+02 GPa]
- sigma(1 1)= -1.42496387E+02 sigma(3 2)= 4.76333261E+00
- sigma(2 2)= -1.63715777E+02 sigma(3 1)= 6.92134307E+00
- sigma(3 3)= -1.63715777E+02 sigma(2 1)= 6.92134307E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 6
--------------------------------------------------------------------------------
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 -1.0546518259139 -1.055E+00 2.953E-06 6.907E-01 1.484E-02 1.484E-02
ETOT 2 -1.0551403812418 -4.886E-04 2.460E-10 5.604E-03 2.186E-03 1.501E-02
ETOT 3 -1.0551428897342 -2.508E-06 1.134E-08 1.572E-05 1.196E-04 1.506E-02
ETOT 4 -1.0551428936185 -3.884E-09 4.096E-11 1.091E-08 5.706E-06 1.506E-02
ETOT 5 -1.0551428936214 -2.950E-12 2.150E-14 3.762E-12 5.790E-07 1.506E-02
ETOT 6 -1.0551428936214 1.332E-15 5.500E-18 2.154E-15 1.150E-08 1.506E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.150E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.69731286E-03 sigma(3 2)= 2.62596329E-04
sigma(2 2)= -5.61255302E-03 sigma(3 1)= 2.14780152E-04
sigma(3 3)= -5.61255302E-03 sigma(2 1)= 2.14780152E-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: 2.154E-15, residm: 5.500E-18, diffor: 1.150E-08, }
etotal : -1.05514289E+00
entropy : 0.00000000E+00
fermie : 3.02082916E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.69731286E-03, 2.14780152E-04, 2.14780152E-04, ]
- [ 2.14780152E-04, -5.61255302E-03, 2.62596329E-04, ]
- [ 2.14780152E-04, 2.62596329E-04, -5.61255302E-03, ]
pressure_GPa: 1.4634E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.5113E-01, 2.2463E-01, 2.2463E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.25239942E-02, 1.50552797E-02, 1.50552797E-02, ]
- [ -1.25239942E-02, -1.50552797E-02, -1.50552797E-02, ]
force_length_stats: {min: 2.47016867E-02, max: 2.47016867E-02, mean: 2.47016867E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42516337
2 2.00000 2.47030680
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.978E-19; max= 54.998E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.451127400000 0.224629191981 0.224629191981
rms dE/dt= 4.2785E-02; max dE/dt= 4.5166E-02; dE/dt below (all hartree)
1 -0.037571982492 -0.045165839122 -0.045165839122
2 0.037571982531 0.045165839261 0.045165839261
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.71617901475139 0.35660594634085 0.35660594634085
cartesian forces (hartree/bohr) at end:
1 0.01252399417045 0.01505527973053 0.01505527973053
2 -0.01252399417045 -0.01505527973053 -0.01505527973053
frms,max,avg= 1.4261525E-02 1.5055280E-02 -6.408E-12 -2.317E-11 -2.317E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.64400961965209 0.77417354567971 0.77417354567971
2 -0.64400961965209 -0.77417354567971 -0.77417354567971
frms,max,avg= 7.3335706E-01 7.7417355E-01 -3.295E-10 -1.192E-09 -1.192E-09 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.30208 Average Vxc (hartree)= -0.45556
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43546
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 : 1.30416313815810E+00
hartree : 6.88273393958815E-02
xc : -7.71176401980175E-01
Ewald energy : -1.09858535388519E+00
psp_core : 6.22030071870939E-03
local_psp : -5.64591916028754E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05514289362143E+00
total_energy_eV : -2.87118983054839E+01
band_energy : -1.30617706150236E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.69731286E-03 sigma(3 2)= 2.62596329E-04
sigma(2 2)= -5.61255302E-03 sigma(3 1)= 2.14780152E-04
sigma(3 3)= -5.61255302E-03 sigma(2 1)= 2.14780152E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4634E+02 GPa]
- sigma(1 1)= -1.08778682E+02 sigma(3 2)= 7.72584944E+00
- sigma(2 2)= -1.65126983E+02 sigma(3 1)= 6.31904918E+00
- sigma(3 3)= -1.65126983E+02 sigma(2 1)= 6.31904918E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 6
--------------------------------------------------------------------------------
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 -1.0546519918185 -1.055E+00 2.434E-06 6.906E-01 1.482E-02 1.482E-02
ETOT 2 -1.0551403807028 -4.884E-04 2.445E-10 5.605E-03 2.173E-03 1.501E-02
ETOT 3 -1.0551428897384 -2.509E-06 1.134E-08 1.571E-05 1.197E-04 1.506E-02
ETOT 4 -1.0551428936191 -3.881E-09 4.104E-11 1.087E-08 5.705E-06 1.506E-02
ETOT 5 -1.0551428936221 -2.944E-12 2.146E-14 3.743E-12 5.789E-07 1.506E-02
ETOT 6 -1.0551428936220 1.554E-15 5.504E-18 2.175E-15 1.144E-08 1.506E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.144E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.69731286E-03 sigma(3 2)= 2.62596329E-04
sigma(2 2)= -5.61255302E-03 sigma(3 1)= -2.14780152E-04
sigma(3 3)= -5.61255302E-03 sigma(2 1)= -2.14780152E-04
--- !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: 1.554E-15, res2: 2.175E-15, residm: 5.504E-18, diffor: 1.144E-08, }
etotal : -1.05514289E+00
entropy : 0.00000000E+00
fermie : 3.02082916E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.69731286E-03, -2.14780152E-04, -2.14780152E-04, ]
- [ -2.14780152E-04, -5.61255302E-03, 2.62596329E-04, ]
- [ -2.14780152E-04, 2.62596329E-04, -5.61255302E-03, ]
pressure_GPa: 1.4634E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.4887E-01, 2.2463E-01, 2.2463E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.25239942E-02, 1.50552797E-02, 1.50552797E-02, ]
- [ 1.25239942E-02, -1.50552797E-02, -1.50552797E-02, ]
force_length_stats: {min: 2.47016867E-02, max: 2.47016867E-02, mean: 2.47016867E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42516337
2 2.00000 2.47030680
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.940E-19; max= 55.042E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.548872600000 0.224629191974 0.224629191974
rms dE/dt= 4.2785E-02; max dE/dt= 4.5166E-02; dE/dt below (all hartree)
1 0.037571982489 -0.045165839132 -0.045165839132
2 -0.037571982494 0.045165839240 0.045165839240
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.87135261101861 0.35660594633000 0.35660594633000
cartesian forces (hartree/bohr) at end:
1 -0.01252399416378 0.01505527972875 0.01505527972875
2 0.01252399416378 -0.01505527972875 -0.01505527972875
frms,max,avg= 1.4261525E-02 1.5055280E-02 8.997E-13 -1.796E-11 -1.796E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.64400961930896 0.77417354558845 0.77417354558845
2 0.64400961930896 -0.77417354558845 -0.77417354558845
frms,max,avg= 7.3335706E-01 7.7417355E-01 4.626E-11 -9.238E-10 -9.238E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.30208 Average Vxc (hartree)= -0.45556
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43580
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 : 1.30416313816899E+00
hartree : 6.88273394001440E-02
xc : -7.71176401982848E-01
Ewald energy : -1.09858535387977E+00
psp_core : 6.22030071870939E-03
local_psp : -5.64591916047274E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05514289362205E+00
total_energy_eV : -2.87118983055007E+01
band_energy : -1.30617706181945E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.69731286E-03 sigma(3 2)= 2.62596329E-04
sigma(2 2)= -5.61255302E-03 sigma(3 1)= -2.14780152E-04
sigma(3 3)= -5.61255302E-03 sigma(2 1)= -2.14780152E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4634E+02 GPa]
- sigma(1 1)= -1.08778682E+02 sigma(3 2)= 7.72584944E+00
- sigma(2 2)= -1.65126983E+02 sigma(3 1)= -6.31904919E+00
- sigma(3 3)= -1.65126983E+02 sigma(2 1)= -6.31904919E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 6
--------------------------------------------------------------------------------
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 -1.0589241637894 -1.059E+00 1.038E-06 1.345E+00 2.076E-02 2.076E-02
ETOT 2 -1.0600898168502 -1.166E-03 1.030E-09 6.272E-03 4.874E-03 1.589E-02
ETOT 3 -1.0600916596348 -1.843E-06 7.532E-09 6.348E-05 2.051E-04 1.568E-02
ETOT 4 -1.0600916776952 -1.806E-08 7.739E-11 1.550E-08 3.006E-05 1.565E-02
ETOT 5 -1.0600916776990 -3.839E-12 1.398E-14 3.931E-12 6.611E-07 1.565E-02
ETOT 6 -1.0600916776990 4.441E-16 6.613E-18 2.440E-15 8.321E-09 1.565E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 8.321E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.84335458E-03 sigma(3 2)= 1.61902412E-04
sigma(2 2)= -5.56458708E-03 sigma(3 1)= -2.35251709E-04
sigma(3 3)= -5.56458708E-03 sigma(2 1)= -2.35251709E-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: 4.441E-16, res2: 2.440E-15, residm: 6.613E-18, diffor: 8.321E-09, }
etotal : -1.06009168E+00
entropy : 0.00000000E+00
fermie : 2.79391901E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.84335458E-03, -2.35251709E-04, -2.35251709E-04, ]
- [ -2.35251709E-04, -5.56458708E-03, 1.61902412E-04, ]
- [ -2.35251709E-04, 1.61902412E-04, -5.56458708E-03, ]
pressure_GPa: 1.5664E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.4662E-01, 2.2666E-01, 2.2666E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.56512775E-02, 1.01670165E-02, 1.01670165E-02, ]
- [ 1.56512775E-02, -1.01670165E-02, -1.01670165E-02, ]
force_length_stats: {min: 2.12532101E-02, max: 2.12532101E-02, mean: 2.12532101E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41219053
2 2.00000 2.46264254
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.859E-19; max= 66.134E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.646617800000 0.226663528077 0.226663528077
rms dE/dt= 3.6812E-02; max dE/dt= 4.6954E-02; dE/dt below (all hartree)
1 0.046953832521 -0.030501049579 -0.030501049579
2 -0.046953832650 0.030501049675 0.030501049675
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.02652620728582 0.35983551923100 0.35983551923100
cartesian forces (hartree/bohr) at end:
1 -0.01565127752842 0.01016701654233 0.01016701654233
2 0.01565127752842 -0.01016701654233 -0.01016701654233
frms,max,avg= 1.2270547E-02 1.5651278E-02 2.145E-11 -1.602E-11 -1.602E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.80482098210522 0.52280896711600 0.52280896711600
2 0.80482098210522 -0.52280896711600 -0.52280896711600
frms,max,avg= 6.3097682E-01 8.0482098E-01 1.103E-09 -8.240E-10 -8.240E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.27939 Average Vxc (hartree)= -0.45202
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44137
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 : 1.35813488352686E+00
hartree : 9.01560939489020E-02
xc : -7.84335306999826E-01
Ewald energy : -1.05803746550147E+00
psp_core : 6.22030071870939E-03
local_psp : -6.72230183392185E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06009167769901E+00
total_energy_eV : -2.88465615686590E+01
band_energy : -1.59014519714820E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.84335458E-03 sigma(3 2)= 1.61902412E-04
sigma(2 2)= -5.56458708E-03 sigma(3 1)= -2.35251709E-04
sigma(3 3)= -5.56458708E-03 sigma(2 1)= -2.35251709E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5664E+02 GPa]
- sigma(1 1)= -1.42496387E+02 sigma(3 2)= 4.76333261E+00
- sigma(2 2)= -1.63715777E+02 sigma(3 1)= -6.92134306E+00
- sigma(3 3)= -1.63715777E+02 sigma(2 1)= -6.92134306E+00
------------------------------------------------------------
NUDGED ELASTIC BAND:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 2.794E-03 Hartree
Moving images of the cell...
================================================================================
NUDGED ELASTIC BAND (ORIGINAL ALGO. + STEEPEST-DESCENT) - TIME STEP 3
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 6
--------------------------------------------------------------------------------
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 -1.0596067819066 -1.060E+00 1.051E-06 1.666E+00 1.196E-02 1.196E-02
ETOT 2 -1.0610840182314 -1.477E-03 1.093E-09 7.416E-03 6.326E-03 5.636E-03
ETOT 3 -1.0610859519846 -1.934E-06 8.043E-09 9.204E-05 2.254E-04 5.411E-03
ETOT 4 -1.0610859786284 -2.664E-08 1.227E-10 2.054E-08 4.080E-05 5.370E-03
ETOT 5 -1.0610859786333 -4.918E-12 2.480E-14 5.427E-12 7.077E-07 5.370E-03
ETOT 6 -1.0610859786333 -3.331E-15 1.689E-17 4.113E-15 1.040E-08 5.370E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.040E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.37740048E-03 sigma(3 2)= -2.29069377E-05
sigma(2 2)= -5.72526244E-03 sigma(3 1)= -4.39035740E-06
sigma(3 3)= -5.72526244E-03 sigma(2 1)= -4.39035740E-06
--- !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: -3.331E-15, res2: 4.113E-15, residm: 1.689E-17, diffor: 1.040E-08, }
etotal : -1.06108598E+00
entropy : 0.00000000E+00
fermie : 2.62837894E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.37740048E-03, -4.39035740E-06, -4.39035740E-06, ]
- [ -4.39035740E-06, -5.72526244E-03, -2.29069377E-05, ]
- [ -4.39035740E-06, -2.29069377E-05, -5.72526244E-03, ]
pressure_GPa: 1.6503E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.4529E-01, 2.0696E-01, 2.0696E-01, H]
cartesian_forces: # hartree/bohr
- [ 5.36972542E-03, 1.64318217E-03, 1.64318217E-03, ]
- [ -5.36972542E-03, -1.64318217E-03, -1.64318217E-03, ]
force_length_stats: {min: 5.85098678E-03, max: 5.85098678E-03, mean: 5.85098678E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41763868
2 2.00000 2.45872317
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.638E-19; max= 16.891E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.345289630324 0.206964306843 0.206964306843
rms dE/dt= 1.0134E-02; max dE/dt= 1.6109E-02; dE/dt below (all hartree)
1 -0.016109176195 -0.004929546463 -0.004929546463
2 0.016109176312 0.004929546547 0.004929546547
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.54815820818916 0.32856238251804 0.32856238251804
cartesian forces (hartree/bohr) at end:
1 0.00536972541790 0.00164318216827 0.00164318216827
2 -0.00536972541790 -0.00164318216827 -0.00164318216827
frms,max,avg= 3.3780688E-03 5.3697254E-03 -1.943E-11 -1.391E-11 -1.391E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.27612235976406 0.08449581729311 0.08449581729311
2 -0.27612235976406 -0.08449581729311 -0.08449581729311
frms,max,avg= 1.7370727E-01 2.7612236E-01 -9.990E-10 -7.155E-10 -7.155E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26284 Average Vxc (hartree)= -0.44996
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44512
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 : 1.38821562064067E+00
hartree : 1.02167306269708E-01
xc : -7.91639129099843E-01
Ewald energy : -1.02969698450562E+00
psp_core : 6.22030071870939E-03
local_psp : -7.36353092656956E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06108597863334E+00
total_energy_eV : -2.88736178730554E+01
band_energy : -1.78684485251660E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.37740048E-03 sigma(3 2)= -2.29069377E-05
sigma(2 2)= -5.72526244E-03 sigma(3 1)= -4.39035740E-06
sigma(3 3)= -5.72526244E-03 sigma(2 1)= -4.39035740E-06
-Cartesian components of stress tensor (GPa) [Pressure= 1.6503E+02 GPa]
- sigma(1 1)= -1.58208558E+02 sigma(3 2)= -6.73945262E-01
- sigma(2 2)= -1.68443008E+02 sigma(3 1)= -1.29168752E-01
- sigma(3 3)= -1.68443008E+02 sigma(2 1)= -1.29168752E-01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 6
--------------------------------------------------------------------------------
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 -1.0565894067267 -1.057E+00 2.826E-06 8.196E-01 1.508E-02 1.508E-02
ETOT 2 -1.0571722735359 -5.829E-04 3.663E-10 6.713E-03 2.904E-03 1.218E-02
ETOT 3 -1.0571751409963 -2.867E-06 1.103E-08 2.181E-05 1.447E-04 1.203E-02
ETOT 4 -1.0571751463002 -5.304E-09 5.083E-11 1.643E-08 7.645E-06 1.203E-02
ETOT 5 -1.0571751463045 -4.254E-12 3.069E-14 5.784E-12 6.195E-07 1.203E-02
ETOT 6 -1.0571751463045 -5.107E-15 1.058E-17 1.532E-15 1.506E-08 1.203E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.506E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.89212106E-03 sigma(3 2)= 1.76595152E-04
sigma(2 2)= -5.72915003E-03 sigma(3 1)= 1.83733436E-04
sigma(3 3)= -5.72915003E-03 sigma(2 1)= 1.83733436E-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: -5.107E-15, res2: 1.532E-15, residm: 1.058E-17, diffor: 1.506E-08, }
etotal : -1.05717515E+00
entropy : 0.00000000E+00
fermie : 2.89867094E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.89212106E-03, 1.83733436E-04, 1.83733436E-04, ]
- [ 1.83733436E-04, -5.72915003E-03, 1.76595152E-04, ]
- [ 1.83733436E-04, 1.76595152E-04, -5.72915003E-03, ]
pressure_GPa: 1.5054E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.5059E-01, 1.9933E-01, 1.9933E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.20257069E-02, 1.13590565E-02, 1.13590565E-02, ]
- [ -1.20257069E-02, -1.13590565E-02, -1.13590565E-02, ]
force_length_stats: {min: 2.00667376E-02, max: 2.00667376E-02, mean: 2.00667376E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.44313112
2 2.00000 2.51247422
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.107E-19; max= 10.576E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.450590294155 0.199325479675 0.199325479675
rms dE/dt= 3.4757E-02; max dE/dt= 3.6077E-02; dE/dt below (all hartree)
1 -0.036077120767 -0.034077169455 -0.034077169455
2 0.036077120795 0.034077169556 0.034077169556
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.71532634223575 0.31643550280660 0.31643550280660
cartesian forces (hartree/bohr) at end:
1 0.01202570692700 0.01135905650178 0.01135905650178
2 -0.01202570692700 -0.01135905650178 -0.01135905650178
frms,max,avg= 1.1585536E-02 1.2025707E-02 -4.568E-12 -1.691E-11 -1.691E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.61838666153136 0.58410612123841 0.58410612123841
2 -0.61838666153136 -0.58410612123841 -0.58410612123841
frms,max,avg= 5.9575218E-01 6.1838666E-01 -2.349E-10 -8.697E-10 -8.697E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.28987 Average Vxc (hartree)= -0.45395
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43946
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 : 1.32334526721379E+00
hartree : 7.73615567649191E-02
xc : -7.76336227104071E-01
Ewald energy : -1.07794581641333E+00
psp_core : 6.22030071870939E-03
local_psp : -6.09820227484520E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05717514630451E+00
total_energy_eV : -2.87671987133436E+01
band_energy : -1.46410859367216E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.89212106E-03 sigma(3 2)= 1.76595152E-04
sigma(2 2)= -5.72915003E-03 sigma(3 1)= 1.83733436E-04
sigma(3 3)= -5.72915003E-03 sigma(2 1)= 1.83733436E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5054E+02 GPa]
- sigma(1 1)= -1.14510136E+02 sigma(3 2)= 5.19560788E+00
- sigma(2 2)= -1.68557385E+02 sigma(3 1)= 5.40562341E+00
- sigma(3 3)= -1.68557385E+02 sigma(2 1)= 5.40562341E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 6
--------------------------------------------------------------------------------
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 -1.0565896081470 -1.057E+00 2.622E-06 8.196E-01 1.507E-02 1.507E-02
ETOT 2 -1.0571722730767 -5.827E-04 3.646E-10 6.714E-03 2.889E-03 1.218E-02
ETOT 3 -1.0571751410025 -2.868E-06 1.103E-08 2.179E-05 1.449E-04 1.203E-02
ETOT 4 -1.0571751463004 -5.298E-09 5.091E-11 1.638E-08 7.643E-06 1.203E-02
ETOT 5 -1.0571751463047 -4.249E-12 3.065E-14 5.754E-12 6.194E-07 1.203E-02
ETOT 6 -1.0571751463047 8.882E-16 1.072E-17 1.538E-15 1.500E-08 1.203E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.500E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.89212106E-03 sigma(3 2)= 1.76595152E-04
sigma(2 2)= -5.72915003E-03 sigma(3 1)= -1.83733436E-04
sigma(3 3)= -5.72915003E-03 sigma(2 1)= -1.83733436E-04
--- !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: 8.882E-16, res2: 1.538E-15, residm: 1.072E-17, diffor: 1.500E-08, }
etotal : -1.05717515E+00
entropy : 0.00000000E+00
fermie : 2.89867094E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.89212106E-03, -1.83733436E-04, -1.83733436E-04, ]
- [ -1.83733436E-04, -5.72915003E-03, 1.76595152E-04, ]
- [ -1.83733436E-04, 1.76595152E-04, -5.72915003E-03, ]
pressure_GPa: 1.5054E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.4941E-01, 1.9933E-01, 1.9933E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.20257069E-02, 1.13590565E-02, 1.13590565E-02, ]
- [ 1.20257069E-02, -1.13590565E-02, -1.13590565E-02, ]
force_length_stats: {min: 2.00667376E-02, max: 2.00667376E-02, mean: 2.00667376E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.44313112
2 2.00000 2.51247422
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.071E-19; max= 10.725E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.549409705844 0.199325479672 0.199325479672
rms dE/dt= 3.4757E-02; max dE/dt= 3.6077E-02; dE/dt below (all hartree)
1 0.036077120755 -0.034077169467 -0.034077169467
2 -0.036077120748 0.034077169539 0.034077169539
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.87220528353168 0.31643550280163 0.31643550280163
cartesian forces (hartree/bohr) at end:
1 -0.01202570691731 0.01135905650102 0.01135905650102
2 0.01202570691731 -0.01135905650102 -0.01135905650102
frms,max,avg= 1.1585536E-02 1.2025707E-02 -1.186E-12 -1.206E-11 -1.206E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.61838666103299 0.58410612119949 0.58410612119949
2 0.61838666103299 -0.58410612119949 -0.58410612119949
frms,max,avg= 5.9575218E-01 6.1838666E-01 -6.100E-11 -6.204E-10 -6.204E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.28987 Average Vxc (hartree)= -0.45395
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43980
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 : 1.32334526722350E+00
hartree : 7.73615567680925E-02
xc : -7.76336227106134E-01
Ewald energy : -1.07794581641118E+00
psp_core : 6.22030071870939E-03
local_psp : -6.09820227497646E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05717514630465E+00
total_energy_eV : -2.87671987133476E+01
band_energy : -1.46410859395496E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.89212106E-03 sigma(3 2)= 1.76595152E-04
sigma(2 2)= -5.72915003E-03 sigma(3 1)= -1.83733436E-04
sigma(3 3)= -5.72915003E-03 sigma(2 1)= -1.83733436E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5054E+02 GPa]
- sigma(1 1)= -1.14510136E+02 sigma(3 2)= 5.19560788E+00
- sigma(2 2)= -1.68557385E+02 sigma(3 1)= -5.40562341E+00
- sigma(3 3)= -1.68557385E+02 sigma(2 1)= -5.40562341E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 6
--------------------------------------------------------------------------------
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 -1.0596073336975 -1.060E+00 9.169E-07 1.666E+00 1.195E-02 1.195E-02
ETOT 2 -1.0610840174893 -1.477E-03 1.093E-09 7.417E-03 6.316E-03 5.636E-03
ETOT 3 -1.0610859520023 -1.935E-06 8.033E-09 9.200E-05 2.256E-04 5.411E-03
ETOT 4 -1.0610859786284 -2.663E-08 1.226E-10 2.053E-08 4.080E-05 5.370E-03
ETOT 5 -1.0610859786334 -4.917E-12 2.468E-14 5.430E-12 7.073E-07 5.370E-03
ETOT 6 -1.0610859786334 -2.220E-15 1.697E-17 4.115E-15 1.042E-08 5.370E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.042E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.37740048E-03 sigma(3 2)= -2.29069378E-05
sigma(2 2)= -5.72526244E-03 sigma(3 1)= 4.39035758E-06
sigma(3 3)= -5.72526244E-03 sigma(2 1)= 4.39035758E-06
--- !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: -2.220E-15, res2: 4.115E-15, residm: 1.697E-17, diffor: 1.042E-08, }
etotal : -1.06108598E+00
entropy : 0.00000000E+00
fermie : 2.62837894E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.37740048E-03, 4.39035758E-06, 4.39035758E-06, ]
- [ 4.39035758E-06, -5.72526244E-03, -2.29069378E-05, ]
- [ 4.39035758E-06, -2.29069378E-05, -5.72526244E-03, ]
pressure_GPa: 1.6503E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.5471E-01, 2.0696E-01, 2.0696E-01, H]
cartesian_forces: # hartree/bohr
- [ -5.36972542E-03, 1.64318217E-03, 1.64318217E-03, ]
- [ 5.36972542E-03, -1.64318217E-03, -1.64318217E-03, ]
force_length_stats: {min: 5.85098678E-03, max: 5.85098678E-03, mean: 5.85098678E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41763868
2 2.00000 2.45872317
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.857E-19; max= 16.974E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.654710369678 0.206964306842 0.206964306842
rms dE/dt= 1.0134E-02; max dE/dt= 1.6109E-02; dE/dt below (all hartree)
1 0.016109176189 -0.004929546456 -0.004929546456
2 -0.016109176301 0.004929546542 0.004929546542
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.03937341758357 0.32856238251701 0.32856238251701
cartesian forces (hartree/bohr) at end:
1 -0.00536972541504 0.00164318216631 0.00164318216631
2 0.00536972541504 -0.00164318216631 -0.00164318216631
frms,max,avg= 3.3780688E-03 5.3697254E-03 1.879E-11 -1.421E-11 -1.421E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.27612235961728 0.08449581719232 0.08449581719232
2 0.27612235961728 -0.08449581719232 -0.08449581719232
frms,max,avg= 1.7370727E-01 2.7612236E-01 9.660E-10 -7.309E-10 -7.309E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26284 Average Vxc (hartree)= -0.44996
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44602
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 : 1.38821562063445E+00
hartree : 1.02167306267823E-01
xc : -7.91639129098618E-01
Ewald energy : -1.02969698450350E+00
psp_core : 6.22030071870939E-03
local_psp : -7.36353092652230E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06108597863336E+00
total_energy_eV : -2.88736178730562E+01
band_energy : -1.78684485224234E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.37740048E-03 sigma(3 2)= -2.29069378E-05
sigma(2 2)= -5.72526244E-03 sigma(3 1)= 4.39035758E-06
sigma(3 3)= -5.72526244E-03 sigma(2 1)= 4.39035758E-06
-Cartesian components of stress tensor (GPa) [Pressure= 1.6503E+02 GPa]
- sigma(1 1)= -1.58208558E+02 sigma(3 2)= -6.73945265E-01
- sigma(2 2)= -1.68443008E+02 sigma(3 1)= 1.29168758E-01
- sigma(3 3)= -1.68443008E+02 sigma(2 1)= 1.29168758E-01
------------------------------------------------------------
NUDGED ELASTIC BAND:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 1.513E-03 Hartree
Moving images of the cell...
================================================================================
NUDGED ELASTIC BAND (ORIGINAL ALGO. + STEEPEST-DESCENT) - TIME STEP 4
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 6
--------------------------------------------------------------------------------
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 -1.0595520441740 -1.060E+00 9.758E-07 1.769E+00 8.235E-03 8.235E-03
ETOT 2 -1.0611315465014 -1.580E-03 1.082E-09 7.745E-03 6.704E-03 1.531E-03
ETOT 3 -1.0611335001378 -1.954E-06 7.747E-09 1.016E-04 2.266E-04 1.304E-03
ETOT 4 -1.0611335296100 -2.947E-08 1.371E-10 2.204E-08 4.348E-05 1.261E-03
ETOT 5 -1.0611335296151 -5.157E-12 2.894E-14 5.746E-12 7.260E-07 1.260E-03
ETOT 6 -1.0611335296151 -2.442E-15 1.378E-17 4.506E-15 1.025E-08 1.260E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.025E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57023485E-03 sigma(3 2)= -8.20005211E-05
sigma(2 2)= -5.76789725E-03 sigma(3 1)= -9.18463546E-05
sigma(3 3)= -5.76789725E-03 sigma(2 1)= -9.18463546E-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: -2.442E-15, res2: 4.506E-15, residm: 1.378E-17, diffor: 1.025E-08, }
etotal : -1.06113353E+00
entropy : 0.00000000E+00
fermie : 2.58083654E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.57023485E-03, -9.18463546E-05, -9.18463546E-05, ]
- [ -9.18463546E-05, -5.76789725E-03, -8.20005211E-05, ]
- [ -9.18463546E-05, -8.20005211E-05, -5.76789725E-03, ]
pressure_GPa: 1.6776E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.4113E-01, 2.0288E-01, 2.0288E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.26012535E-03, -1.24290981E-03, -1.24290981E-03, ]
- [ -1.26012535E-03, 1.24290981E-03, 1.24290981E-03, ]
force_length_stats: {min: 2.16276801E-03, max: 2.16276801E-03, mean: 2.16276801E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41773149
2 2.00000 2.45667363
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.456E-19; max= 13.781E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.341133784079 0.202877655733 0.202877655733
rms dE/dt= 3.7460E-03; max dE/dt= 3.7804E-03; dE/dt below (all hartree)
1 -0.003780376014 0.003728729452 0.003728729452
2 0.003780376102 -0.003728729381 -0.003728729381
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.54156067084372 0.32207469463859 0.32207469463859
cartesian forces (hartree/bohr) at end:
1 0.00126012535264 -0.00124290980552 -0.00124290980552
2 -0.00126012535264 0.00124290980552 0.00124290980552
frms,max,avg= 1.2486747E-03 1.2601254E-03 -1.476E-11 -1.169E-11 -1.169E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.06479824551355 -0.06391298656194 -0.06391298656194
2 -0.06479824551355 0.06391298656194 0.06391298656194
frms,max,avg= 6.4209429E-02 6.4798246E-02 -7.590E-10 -6.012E-10 -6.012E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25808 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)
-0.44641
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 : 1.39721379355031E+00
hartree : 1.05663471826945E-01
xc : -7.93767615133579E-01
Ewald energy : -1.02135778790446E+00
psp_core : 6.22030071870939E-03
local_psp : -7.55105692673046E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06113352961512E+00
total_energy_eV : -2.88749118010736E+01
band_energy : -1.84259066493681E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57023485E-03 sigma(3 2)= -8.20005211E-05
sigma(2 2)= -5.76789725E-03 sigma(3 1)= -9.18463546E-05
sigma(3 3)= -5.76789725E-03 sigma(2 1)= -9.18463546E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6776E+02 GPa]
- sigma(1 1)= -1.63881940E+02 sigma(3 2)= -2.41253822E+00
- sigma(2 2)= -1.69697367E+02 sigma(3 1)= -2.70221259E+00
- sigma(3 3)= -1.69697367E+02 sigma(2 1)= -2.70221259E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 6
--------------------------------------------------------------------------------
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 -1.0577515716137 -1.058E+00 2.803E-06 9.384E-01 1.524E-02 1.524E-02
ETOT 2 -1.0584278857596 -6.763E-04 4.677E-10 7.606E-03 3.705E-03 1.154E-02
ETOT 3 -1.0584309984358 -3.113E-06 1.054E-08 2.903E-05 1.686E-04 1.137E-02
ETOT 4 -1.0584310056029 -7.167E-09 6.216E-11 2.232E-08 1.116E-05 1.136E-02
ETOT 5 -1.0584310056086 -5.650E-12 3.343E-14 8.170E-12 6.261E-07 1.136E-02
ETOT 6 -1.0584310056086 0.000E+00 2.877E-17 2.147E-15 1.843E-08 1.136E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.843E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.14067719E-03 sigma(3 2)= 1.08816326E-04
sigma(2 2)= -5.78769441E-03 sigma(3 1)= 1.51667852E-04
sigma(3 3)= -5.78769441E-03 sigma(2 1)= 1.51667852E-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: 0.000E+00, res2: 2.147E-15, residm: 2.877E-17, diffor: 1.843E-08, }
etotal : -1.05843101E+00
entropy : 0.00000000E+00
fermie : 2.79905574E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.14067719E-03, 1.51667852E-04, 1.51667852E-04, ]
- [ 1.51667852E-04, -5.78769441E-03, 1.08816326E-04, ]
- [ 1.51667852E-04, 1.08816326E-04, -5.78769441E-03, ]
pressure_GPa: 1.5413E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.4742E-01, 1.7978E-01, 1.7978E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.13579956E-02, 8.11039655E-03, 8.11039655E-03, ]
- [ -1.13579956E-02, -8.11039655E-03, -8.11039655E-03, ]
force_length_stats: {min: 1.61419060E-02, max: 1.61419060E-02, mean: 1.61419060E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45469640
2 2.00000 2.50270110
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 57.767E-19; max= 28.767E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.447417877561 0.179783404693 0.179783404693
rms dE/dt= 2.7959E-02; max dE/dt= 3.4074E-02; dE/dt below (all hartree)
1 -0.034073986858 -0.024331189654 -0.024331189654
2 0.034073986874 0.024331189674 0.024331189674
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.71029003056260 0.28541184073810 0.28541184073810
cartesian forces (hartree/bohr) at end:
1 0.01135799562206 0.00811039655460 0.00811039655460
2 -0.01135799562206 -0.00811039655460 -0.00811039655460
frms,max,avg= 9.3195338E-03 1.1357996E-02 -2.685E-12 -3.260E-12 -3.260E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.58405156861443 0.41705332414474 0.41705332414474
2 -0.58405156861443 -0.41705332414474 -0.41705332414474
frms,max,avg= 4.7922965E-01 5.8405157E-01 -1.380E-10 -1.676E-10 -1.676E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.27991 Average Vxc (hartree)= -0.45265
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44275
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 : 1.33946970130637E+00
hartree : 8.43025071406783E-02
xc : -7.80539851670665E-01
Ewald energy : -1.06074154848092E+00
psp_core : 6.22030071870939E-03
local_psp : -6.47142114622776E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05843100560860E+00
total_energy_eV : -2.88013723829413E+01
band_energy : -1.59279158267200E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.14067719E-03 sigma(3 2)= 1.08816326E-04
sigma(2 2)= -5.78769441E-03 sigma(3 1)= 1.51667852E-04
sigma(3 3)= -5.78769441E-03 sigma(2 1)= 1.51667852E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5413E+02 GPa]
- sigma(1 1)= -1.21822908E+02 sigma(3 2)= 3.20148631E+00
- sigma(2 2)= -1.70279820E+02 sigma(3 1)= 4.46222152E+00
- sigma(3 3)= -1.70279820E+02 sigma(2 1)= 4.46222152E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 6
--------------------------------------------------------------------------------
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 -1.0577518237186 -1.058E+00 2.744E-06 9.384E-01 1.523E-02 1.523E-02
ETOT 2 -1.0584278853035 -6.761E-04 4.654E-10 7.607E-03 3.689E-03 1.154E-02
ETOT 3 -1.0584309984449 -3.113E-06 1.054E-08 2.901E-05 1.688E-04 1.137E-02
ETOT 4 -1.0584310056030 -7.158E-09 6.222E-11 2.225E-08 1.115E-05 1.136E-02
ETOT 5 -1.0584310056086 -5.629E-12 3.340E-14 8.136E-12 6.259E-07 1.136E-02
ETOT 6 -1.0584310056086 -5.329E-15 2.864E-17 2.132E-15 1.839E-08 1.136E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.839E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.14067719E-03 sigma(3 2)= 1.08816326E-04
sigma(2 2)= -5.78769441E-03 sigma(3 1)= -1.51667852E-04
sigma(3 3)= -5.78769441E-03 sigma(2 1)= -1.51667852E-04
--- !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: -5.329E-15, res2: 2.132E-15, residm: 2.864E-17, diffor: 1.839E-08, }
etotal : -1.05843101E+00
entropy : 0.00000000E+00
fermie : 2.79905574E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.14067719E-03, -1.51667852E-04, -1.51667852E-04, ]
- [ -1.51667852E-04, -5.78769441E-03, 1.08816326E-04, ]
- [ -1.51667852E-04, 1.08816326E-04, -5.78769441E-03, ]
pressure_GPa: 1.5413E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.5258E-01, 1.7978E-01, 1.7978E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.13579956E-02, 8.11039655E-03, 8.11039655E-03, ]
- [ 1.13579956E-02, -8.11039655E-03, -8.11039655E-03, ]
force_length_stats: {min: 1.61419060E-02, max: 1.61419060E-02, mean: 1.61419060E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45469640
2 2.00000 2.50270110
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 57.201E-19; max= 28.645E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.552582122438 0.179783404692 0.179783404692
rms dE/dt= 2.7959E-02; max dE/dt= 3.4074E-02; dE/dt below (all hartree)
1 0.034073986865 -0.024331189654 -0.024331189654
2 -0.034073986872 0.024331189673 0.024331189673
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.87724159520470 0.28541184073663 0.28541184073663
cartesian forces (hartree/bohr) at end:
1 -0.01135799562286 0.00811039655454 0.00811039655454
2 0.01135799562286 -0.00811039655454 -0.00811039655454
frms,max,avg= 9.3195338E-03 1.1357996E-02 1.082E-12 -3.042E-12 -3.042E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.58405156865563 0.41705332414136 0.41705332414136
2 0.58405156865563 -0.41705332414136 -0.41705332414136
frms,max,avg= 4.7922965E-01 5.8405157E-01 5.563E-11 -1.564E-10 -1.564E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.27991 Average Vxc (hartree)= -0.45265
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44311
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 : 1.33946970131165E+00
hartree : 8.43025071424415E-02
xc : -7.80539851671813E-01
Ewald energy : -1.06074154848068E+00
psp_core : 6.22030071870939E-03
local_psp : -6.47142114628896E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05843100560859E+00
total_energy_eV : -2.88013723829410E+01
band_energy : -1.59279158281996E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.14067719E-03 sigma(3 2)= 1.08816326E-04
sigma(2 2)= -5.78769441E-03 sigma(3 1)= -1.51667852E-04
sigma(3 3)= -5.78769441E-03 sigma(2 1)= -1.51667852E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5413E+02 GPa]
- sigma(1 1)= -1.21822908E+02 sigma(3 2)= 3.20148631E+00
- sigma(2 2)= -1.70279820E+02 sigma(3 1)= -4.46222153E+00
- sigma(3 3)= -1.70279820E+02 sigma(2 1)= -4.46222153E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 6
--------------------------------------------------------------------------------
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 -1.0595525740557 -1.060E+00 8.477E-07 1.769E+00 8.226E-03 8.226E-03
ETOT 2 -1.0611315459210 -1.579E-03 1.082E-09 7.747E-03 6.695E-03 1.531E-03
ETOT 3 -1.0611335001546 -1.954E-06 7.738E-09 1.016E-04 2.267E-04 1.304E-03
ETOT 4 -1.0611335296100 -2.946E-08 1.370E-10 2.203E-08 4.347E-05 1.261E-03
ETOT 5 -1.0611335296151 -5.155E-12 2.880E-14 5.748E-12 7.256E-07 1.260E-03
ETOT 6 -1.0611335296151 -3.331E-15 1.388E-17 4.505E-15 1.026E-08 1.260E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.026E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57023485E-03 sigma(3 2)= -8.20005212E-05
sigma(2 2)= -5.76789725E-03 sigma(3 1)= 9.18463547E-05
sigma(3 3)= -5.76789725E-03 sigma(2 1)= 9.18463547E-05
--- !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: -3.331E-15, res2: 4.505E-15, residm: 1.388E-17, diffor: 1.026E-08, }
etotal : -1.06113353E+00
entropy : 0.00000000E+00
fermie : 2.58083654E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.57023485E-03, 9.18463547E-05, 9.18463547E-05, ]
- [ 9.18463547E-05, -5.76789725E-03, -8.20005212E-05, ]
- [ 9.18463547E-05, -8.20005212E-05, -5.76789725E-03, ]
pressure_GPa: 1.6776E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.5887E-01, 2.0288E-01, 2.0288E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.26012535E-03, -1.24290981E-03, -1.24290981E-03, ]
- [ 1.26012535E-03, 1.24290981E-03, 1.24290981E-03, ]
force_length_stats: {min: 2.16276801E-03, max: 2.16276801E-03, mean: 2.16276801E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41773149
2 2.00000 2.45667363
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.745E-19; max= 13.880E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.658866215920 0.202877655736 0.202877655736
rms dE/dt= 3.7460E-03; max dE/dt= 3.7804E-03; dE/dt below (all hartree)
1 0.003780376011 0.003728729455 0.003728729455
2 -0.003780376103 -0.003728729377 -0.003728729377
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.04597095492418 0.32207469464337 0.32207469464337
cartesian forces (hartree/bohr) at end:
1 -0.00126012535247 -0.00124290980529 -0.00124290980529
2 0.00126012535247 0.00124290980529 0.00124290980529
frms,max,avg= 1.2486747E-03 1.2601254E-03 1.531E-11 -1.308E-11 -1.308E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.06479824550494 -0.06391298654995 -0.06391298654995
2 0.06479824550494 0.06391298654995 0.06391298654995
frms,max,avg= 6.4209429E-02 6.4798246E-02 7.871E-10 -6.727E-10 -6.727E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25808 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)
-0.44732
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 : 1.39721379353463E+00
hartree : 1.05663471821485E-01
xc : -7.93767615130169E-01
Ewald energy : -1.02135778790930E+00
psp_core : 6.22030071870939E-03
local_psp : -7.55105692650482E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06113352961513E+00
total_energy_eV : -2.88749118010740E+01
band_energy : -1.84259066454380E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57023485E-03 sigma(3 2)= -8.20005212E-05
sigma(2 2)= -5.76789725E-03 sigma(3 1)= 9.18463547E-05
sigma(3 3)= -5.76789725E-03 sigma(2 1)= 9.18463547E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6776E+02 GPa]
- sigma(1 1)= -1.63881940E+02 sigma(3 2)= -2.41253822E+00
- sigma(2 2)= -1.69697367E+02 sigma(3 1)= 2.70221259E+00
- sigma(3 3)= -1.69697367E+02 sigma(2 1)= 2.70221259E+00
------------------------------------------------------------
NUDGED ELASTIC BAND:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 6.517E-04 Hartree
Moving images of the cell...
================================================================================
NUDGED ELASTIC BAND (ORIGINAL ALGO. + STEEPEST-DESCENT) - TIME STEP 5
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 6
--------------------------------------------------------------------------------
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 -1.0595752597335 -1.060E+00 9.829E-07 1.751E+00 8.957E-03 8.957E-03
ETOT 2 -1.0611368127576 -1.562E-03 1.081E-09 7.676E-03 6.620E-03 2.338E-03
ETOT 3 -1.0611387582646 -1.946E-06 7.750E-09 9.982E-05 2.258E-04 2.112E-03
ETOT 4 -1.0611387872005 -2.894E-08 1.346E-10 2.171E-08 4.295E-05 2.069E-03
ETOT 5 -1.0611387872056 -5.094E-12 2.799E-14 5.693E-12 7.219E-07 2.068E-03
ETOT 6 -1.0611387872056 -3.109E-15 1.442E-17 4.448E-15 1.027E-08 2.068E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.027E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.53364650E-03 sigma(3 2)= -7.06701861E-05
sigma(2 2)= -5.75914819E-03 sigma(3 1)= -7.48941277E-05
sigma(3 3)= -5.75914819E-03 sigma(2 1)= -7.48941277E-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: -3.109E-15, res2: 4.448E-15, residm: 1.442E-17, diffor: 1.027E-08, }
etotal : -1.06113879E+00
entropy : 0.00000000E+00
fermie : 2.59011645E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.53364650E-03, -7.48941277E-05, -7.48941277E-05, ]
- [ -7.48941277E-05, -5.75914819E-03, -7.06701861E-05, ]
- [ -7.48941277E-05, -7.06701861E-05, -5.75914819E-03, ]
pressure_GPa: 1.6723E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.4139E-01, 2.0402E-01, 2.0402E-01, H]
cartesian_forces: # hartree/bohr
- [ 2.06845445E-03, -6.70067567E-04, -6.70067567E-04, ]
- [ -2.06845445E-03, 6.70067567E-04, 6.70067567E-04, ]
force_length_stats: {min: 2.27518898E-03, max: 2.27518898E-03, mean: 2.27518898E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41749376
2 2.00000 2.45870152
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.742E-19; max= 14.421E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.341393318216 0.204020581460 0.204020581460
rms dE/dt= 3.9407E-03; max dE/dt= 6.2054E-03; dE/dt below (all hartree)
1 -0.006205363302 0.002010202738 0.002010202738
2 0.006205363393 -0.002010202664 -0.002010202664
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.54197268949482 0.32388912537532 0.32388912537532
cartesian forces (hartree/bohr) at end:
1 0.00206845444910 -0.00067006756709 -0.00067006756709
2 -0.00206845444910 0.00067006756709 0.00067006756709
frms,max,avg= 1.3135810E-03 2.0684544E-03 -1.517E-11 -1.225E-11 -1.225E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.10636419539190 -0.03445625677775 -0.03445625677775
2 -0.10636419539190 0.03445625677775 0.03445625677775
frms,max,avg= 6.7547044E-02 1.0636420E-01 -7.799E-10 -6.302E-10 -6.302E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25901 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)
-0.44614
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 : 1.39553575543089E+00
hartree : 1.05005689003983E-01
xc : -7.93368424787403E-01
Ewald energy : -1.02299177596310E+00
psp_core : 6.22030071870939E-03
local_psp : -7.51540331608715E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06113878720563E+00
total_energy_eV : -2.88750548673873E+01
band_energy : -1.83159857711151E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.53364650E-03 sigma(3 2)= -7.06701861E-05
sigma(2 2)= -5.75914819E-03 sigma(3 1)= -7.48941277E-05
sigma(3 3)= -5.75914819E-03 sigma(2 1)= -7.48941277E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6723E+02 GPa]
- sigma(1 1)= -1.62805473E+02 sigma(3 2)= -2.07918831E+00
- sigma(2 2)= -1.69439961E+02 sigma(3 1)= -2.20346094E+00
- sigma(3 3)= -1.69439961E+02 sigma(2 1)= -2.20346094E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 6
--------------------------------------------------------------------------------
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 -1.0584181699876 -1.058E+00 2.852E-06 1.050E+00 1.508E-02 1.508E-02
ETOT 2 -1.0591898548705 -7.717E-04 5.374E-10 8.299E-03 4.579E-03 1.050E-02
ETOT 3 -1.0591931159216 -3.261E-06 9.972E-09 3.751E-05 1.913E-04 1.031E-02
ETOT 4 -1.0591931254659 -9.544E-09 7.596E-11 2.868E-08 1.442E-05 1.029E-02
ETOT 5 -1.0591931254734 -7.513E-12 3.557E-14 9.810E-12 6.412E-07 1.029E-02
ETOT 6 -1.0591931254734 8.882E-16 3.675E-17 3.708E-15 1.945E-08 1.029E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.945E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.41432655E-03 sigma(3 2)= 5.79836953E-05
sigma(2 2)= -5.81279981E-03 sigma(3 1)= 1.16904065E-04
sigma(3 3)= -5.81279981E-03 sigma(2 1)= 1.16904065E-04
--- !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: 8.882E-16, res2: 3.708E-15, residm: 3.675E-17, diffor: 1.945E-08, }
etotal : -1.05919313E+00
entropy : 0.00000000E+00
fermie : 2.71759133E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.41432655E-03, 1.16904065E-04, 1.16904065E-04, ]
- [ 1.16904065E-04, -5.81279981E-03, 5.79836953E-05, ]
- [ 1.16904065E-04, 5.79836953E-05, -5.81279981E-03, ]
pressure_GPa: 1.5730E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.4272E-01, 1.6475E-01, 1.6475E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.02930580E-02, 5.35974315E-03, 5.35974315E-03, ]
- [ -1.02930580E-02, -5.35974315E-03, -5.35974315E-03, ]
force_length_stats: {min: 1.27828298E-02, max: 1.27828298E-02, mean: 1.27828298E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.46183097
2 2.00000 2.49888298
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 74.236E-19; max= 36.747E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.442719788853 0.164754740074 0.164754740074
rms dE/dt= 2.2141E-02; max dE/dt= 3.0879E-02; dE/dt below (all hartree)
1 -0.030879174071 -0.016079229458 -0.016079229458
2 0.030879174080 0.016079229464 0.016079229464
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.70283166615760 0.26155336036263 0.26155336036263
cartesian forces (hartree/bohr) at end:
1 0.01029305802524 0.00535974315351 0.00535974315351
2 -0.01029305802524 -0.00535974315351 -0.00535974315351
frms,max,avg= 7.3801702E-03 1.0293058E-02 -1.444E-12 -9.912E-13 -9.912E-13 h/b
cartesian forces (eV/Angstrom) at end:
1 0.52929028021488 0.27560905113410 0.27560905113410
2 -0.52929028021488 -0.27560905113410 -0.27560905113410
frms,max,avg= 3.7950358E-01 5.2929028E-01 -7.428E-11 -5.097E-11 -5.097E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.27176 Average Vxc (hartree)= -0.45161
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44543
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 : 1.35317015868082E+00
hartree : 9.00250447738820E-02
xc : -7.84012238285937E-01
Ewald energy : -1.04644214664592E+00
psp_core : 6.22030071870939E-03
local_psp : -6.78154244714959E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05919312547340E+00
total_energy_eV : -2.88221107191299E+01
band_energy : -1.69732892145153E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.41432655E-03 sigma(3 2)= 5.79836953E-05
sigma(2 2)= -5.81279981E-03 sigma(3 1)= 1.16904065E-04
sigma(3 3)= -5.81279981E-03 sigma(2 1)= 1.16904065E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5730E+02 GPa]
- sigma(1 1)= -1.29873949E+02 sigma(3 2)= 1.70593893E+00
- sigma(2 2)= -1.71018446E+02 sigma(3 1)= 3.43943577E+00
- sigma(3 3)= -1.71018446E+02 sigma(2 1)= 3.43943577E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 6
--------------------------------------------------------------------------------
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 -1.0584185082773 -1.058E+00 2.811E-06 1.050E+00 1.507E-02 1.507E-02
ETOT 2 -1.0591898541105 -7.713E-04 5.345E-10 8.301E-03 4.566E-03 1.050E-02
ETOT 3 -1.0591931159339 -3.262E-06 9.973E-09 3.748E-05 1.915E-04 1.031E-02
ETOT 4 -1.0591931254659 -9.532E-09 7.595E-11 2.862E-08 1.441E-05 1.029E-02
ETOT 5 -1.0591931254734 -7.489E-12 3.556E-14 9.790E-12 6.409E-07 1.029E-02
ETOT 6 -1.0591931254734 -3.775E-15 3.677E-17 3.709E-15 1.943E-08 1.029E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.943E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.41432655E-03 sigma(3 2)= 5.79836953E-05
sigma(2 2)= -5.81279981E-03 sigma(3 1)= -1.16904065E-04
sigma(3 3)= -5.81279981E-03 sigma(2 1)= -1.16904065E-04
--- !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: -3.775E-15, res2: 3.709E-15, residm: 3.677E-17, diffor: 1.943E-08, }
etotal : -1.05919313E+00
entropy : 0.00000000E+00
fermie : 2.71759133E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.41432655E-03, -1.16904065E-04, -1.16904065E-04, ]
- [ -1.16904065E-04, -5.81279981E-03, 5.79836953E-05, ]
- [ -1.16904065E-04, 5.79836953E-05, -5.81279981E-03, ]
pressure_GPa: 1.5730E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.5728E-01, 1.6475E-01, 1.6475E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.02930580E-02, 5.35974315E-03, 5.35974315E-03, ]
- [ 1.02930580E-02, -5.35974315E-03, -5.35974315E-03, ]
force_length_stats: {min: 1.27828298E-02, max: 1.27828298E-02, mean: 1.27828298E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.46183097
2 2.00000 2.49888298
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 74.453E-19; max= 36.772E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.557280211147 0.164754740073 0.164754740073
rms dE/dt= 2.2141E-02; max dE/dt= 3.0879E-02; dE/dt below (all hartree)
1 0.030879174067 -0.016079229454 -0.016079229454
2 -0.030879174071 0.016079229462 0.016079229462
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.88469995961089 0.26155336036106 0.26155336036106
cartesian forces (hartree/bohr) at end:
1 -0.01029305802297 0.00535974315277 0.00535974315277
2 0.01029305802297 -0.00535974315277 -0.00535974315277
frms,max,avg= 7.3801702E-03 1.0293058E-02 7.498E-13 -1.330E-12 -1.330E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.52929028009836 0.27560905109596 0.27560905109596
2 0.52929028009836 -0.27560905109596 -0.27560905109596
frms,max,avg= 3.7950358E-01 5.2929028E-01 3.856E-11 -6.840E-11 -6.840E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.27176 Average Vxc (hartree)= -0.45161
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44580
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 : 1.35317015868035E+00
hartree : 9.00250447737873E-02
xc : -7.84012238285880E-01
Ewald energy : -1.04644214664544E+00
psp_core : 6.22030071870939E-03
local_psp : -6.78154244714922E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05919312547339E+00
total_energy_eV : -2.88221107191297E+01
band_energy : -1.69732892144323E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.41432655E-03 sigma(3 2)= 5.79836953E-05
sigma(2 2)= -5.81279981E-03 sigma(3 1)= -1.16904065E-04
sigma(3 3)= -5.81279981E-03 sigma(2 1)= -1.16904065E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5730E+02 GPa]
- sigma(1 1)= -1.29873949E+02 sigma(3 2)= 1.70593893E+00
- sigma(2 2)= -1.71018446E+02 sigma(3 1)= -3.43943577E+00
- sigma(3 3)= -1.71018446E+02 sigma(2 1)= -3.43943577E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 6
--------------------------------------------------------------------------------
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 -1.0595757930322 -1.060E+00 8.525E-07 1.751E+00 8.948E-03 8.948E-03
ETOT 2 -1.0611368121462 -1.561E-03 1.081E-09 7.677E-03 6.611E-03 2.338E-03
ETOT 3 -1.0611387582815 -1.946E-06 7.743E-09 9.978E-05 2.259E-04 2.112E-03
ETOT 4 -1.0611387872005 -2.892E-08 1.345E-10 2.170E-08 4.294E-05 2.069E-03
ETOT 5 -1.0611387872056 -5.091E-12 2.786E-14 5.695E-12 7.215E-07 2.068E-03
ETOT 6 -1.0611387872056 -2.220E-15 1.452E-17 4.448E-15 1.029E-08 2.068E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.029E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.53364650E-03 sigma(3 2)= -7.06701862E-05
sigma(2 2)= -5.75914819E-03 sigma(3 1)= 7.48941279E-05
sigma(3 3)= -5.75914819E-03 sigma(2 1)= 7.48941279E-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: -2.220E-15, res2: 4.448E-15, residm: 1.452E-17, diffor: 1.029E-08, }
etotal : -1.06113879E+00
entropy : 0.00000000E+00
fermie : 2.59011645E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.53364650E-03, 7.48941279E-05, 7.48941279E-05, ]
- [ 7.48941279E-05, -5.75914819E-03, -7.06701862E-05, ]
- [ 7.48941279E-05, -7.06701862E-05, -5.75914819E-03, ]
pressure_GPa: 1.6723E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.5861E-01, 2.0402E-01, 2.0402E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.06845445E-03, -6.70067567E-04, -6.70067567E-04, ]
- [ 2.06845445E-03, 6.70067567E-04, 6.70067567E-04, ]
force_length_stats: {min: 2.27518898E-03, max: 2.27518898E-03, mean: 2.27518898E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41749376
2 2.00000 2.45870152
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.056E-19; max= 14.519E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.658606681782 0.204020581462 0.204020581462
rms dE/dt= 3.9407E-03; max dE/dt= 6.2054E-03; dE/dt below (all hartree)
1 0.006205363300 0.002010202741 0.002010202741
2 -0.006205363393 -0.002010202660 -0.002010202660
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.04555893627206 0.32388912537924 0.32388912537924
cartesian forces (hartree/bohr) at end:
1 -0.00206845444892 -0.00067006756691 -0.00067006756691
2 0.00206845444892 0.00067006756691 0.00067006756691
frms,max,avg= 1.3135810E-03 2.0684544E-03 1.556E-11 -1.351E-11 -1.351E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.10636419538269 -0.03445625676879 -0.03445625676879
2 0.10636419538269 0.03445625676879 0.03445625676879
frms,max,avg= 6.7547044E-02 1.0636420E-01 8.000E-10 -6.949E-10 -6.949E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25901 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)
-0.44706
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 : 1.39553575541534E+00
hartree : 1.05005688998579E-01
xc : -7.93368424784025E-01
Ewald energy : -1.02299177596776E+00
psp_core : 6.22030071870939E-03
local_psp : -7.51540331586466E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06113878720562E+00
total_energy_eV : -2.88750548673871E+01
band_energy : -1.83159857672257E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.53364650E-03 sigma(3 2)= -7.06701862E-05
sigma(2 2)= -5.75914819E-03 sigma(3 1)= 7.48941279E-05
sigma(3 3)= -5.75914819E-03 sigma(2 1)= 7.48941279E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6723E+02 GPa]
- sigma(1 1)= -1.62805473E+02 sigma(3 2)= -2.07918831E+00
- sigma(2 2)= -1.69439961E+02 sigma(3 1)= 2.20346095E+00
- sigma(3 3)= -1.69439961E+02 sigma(2 1)= 2.20346095E+00
------------------------------------------------------------
NUDGED ELASTIC BAND:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 3.837E-04 Hartree
Moving images of the cell...
================================================================================
NUDGED ELASTIC BAND (ORIGINAL ALGO. + STEEPEST-DESCENT) - TIME STEP 6
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 6
--------------------------------------------------------------------------------
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 -1.0595649722686 -1.060E+00 9.843E-07 1.757E+00 8.700E-03 8.700E-03
ETOT 2 -1.0611323378571 -1.567E-03 1.084E-09 7.706E-03 6.660E-03 2.040E-03
ETOT 3 -1.0611342889188 -1.951E-06 7.794E-09 1.005E-04 2.266E-04 1.813E-03
ETOT 4 -1.0611343180531 -2.913E-08 1.355E-10 2.186E-08 4.317E-05 1.770E-03
ETOT 5 -1.0611343180583 -5.134E-12 2.853E-14 5.704E-12 7.239E-07 1.770E-03
ETOT 6 -1.0611343180583 -2.887E-15 1.420E-17 4.455E-15 1.027E-08 1.770E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.027E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54698750E-03 sigma(3 2)= -7.48936892E-05
sigma(2 2)= -5.76282666E-03 sigma(3 1)= -8.11506134E-05
sigma(3 3)= -5.76282666E-03 sigma(2 1)= -8.11506134E-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: -2.887E-15, res2: 4.455E-15, residm: 1.420E-17, diffor: 1.027E-08, }
etotal : -1.06113432E+00
entropy : 0.00000000E+00
fermie : 2.58641632E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.54698750E-03, -8.11506134E-05, -8.11506134E-05, ]
- [ -8.11506134E-05, -5.76282666E-03, -7.48936892E-05, ]
- [ -8.11506134E-05, -7.48936892E-05, -5.76282666E-03, ]
pressure_GPa: 1.6743E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.4162E-01, 2.0335E-01, 2.0335E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.76964438E-03, -8.92103600E-04, -8.92103600E-04, ]
- [ -1.76964438E-03, 8.92103600E-04, 8.92103600E-04, ]
force_length_stats: {min: 2.17332439E-03, max: 2.17332439E-03, mean: 2.17332439E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41773529
2 2.00000 2.45910697
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.138E-19; max= 14.197E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.341621193237 0.203346925146 0.203346925146
rms dE/dt= 3.7643E-03; max dE/dt= 5.3089E-03; dE/dt below (all hartree)
1 -0.005308933081 0.002676310837 0.002676310837
2 0.005308933173 -0.002676310765 -0.002676310765
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.54233444829757 0.32281967467206 0.32281967467206
cartesian forces (hartree/bohr) at end:
1 0.00176964437556 -0.00089210360039 -0.00089210360039
2 -0.00176964437556 0.00089210360039 0.00089210360039
frms,max,avg= 1.2547694E-03 1.7696444E-03 -1.537E-11 -1.197E-11 -1.197E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.09099876490793 -0.04587380771349 -0.04587380771349
2 -0.09099876490793 0.04587380771349 0.04587380771349
frms,max,avg= 6.4522832E-02 9.0998765E-02 -7.905E-10 -6.154E-10 -6.154E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25864 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)
-0.44625
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 : 1.39615541763926E+00
hartree : 1.05253737370719E-01
xc : -7.93518209879014E-01
Ewald energy : -1.02234161367428E+00
psp_core : 6.22030071870939E-03
local_psp : -7.52903950233648E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06113431805826E+00
total_energy_eV : -2.88749332557026E+01
band_energy : -1.83605613157700E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54698750E-03 sigma(3 2)= -7.48936892E-05
sigma(2 2)= -5.76282666E-03 sigma(3 1)= -8.11506134E-05
sigma(3 3)= -5.76282666E-03 sigma(2 1)= -8.11506134E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6743E+02 GPa]
- sigma(1 1)= -1.63197979E+02 sigma(3 2)= -2.20344804E+00
- sigma(2 2)= -1.69548185E+02 sigma(3 1)= -2.38753307E+00
- sigma(3 3)= -1.69548185E+02 sigma(2 1)= -2.38753307E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 6
--------------------------------------------------------------------------------
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 -1.0587445797799 -1.059E+00 2.863E-06 1.147E+00 1.440E-02 1.440E-02
ETOT 2 -1.0596024637878 -8.579E-04 5.804E-10 8.818E-03 5.399E-03 9.002E-03
ETOT 3 -1.0596058122103 -3.348E-06 9.601E-09 4.594E-05 2.094E-04 8.793E-03
ETOT 4 -1.0596058242274 -1.202E-08 1.207E-10 3.416E-08 1.738E-05 8.776E-03
ETOT 5 -1.0596058242369 -9.463E-12 4.877E-14 1.082E-11 6.843E-07 8.776E-03
ETOT 6 -1.0596058242369 -2.665E-15 1.446E-17 3.905E-15 1.802E-08 8.776E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.802E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.67247148E-03 sigma(3 2)= 2.18289151E-05
sigma(2 2)= -5.82044134E-03 sigma(3 1)= 8.08536304E-05
sigma(3 3)= -5.82044134E-03 sigma(2 1)= 8.08536304E-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: -2.665E-15, res2: 3.905E-15, residm: 1.446E-17, diffor: 1.802E-08, }
etotal : -1.05960582E+00
entropy : 0.00000000E+00
fermie : 2.65393915E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.67247148E-03, 8.08536304E-05, 8.08536304E-05, ]
- [ 8.08536304E-05, -5.82044134E-03, 2.18289151E-05, ]
- [ 8.08536304E-05, 2.18289151E-05, -5.82044134E-03, ]
pressure_GPa: 1.5999E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.3840E-01, 1.5350E-01, 1.5350E-01, H]
cartesian_forces: # hartree/bohr
- [ 8.77553315E-03, 3.16355562E-03, 3.16355562E-03, ]
- [ -8.77553315E-03, -3.16355562E-03, -3.16355562E-03, ]
force_length_stats: {min: 9.85018529E-03, max: 9.85018529E-03, mean: 9.85018529E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.46612208
2 2.00000 2.51270583
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 39.279E-19; max= 14.461E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.438397562572 0.153498369864 0.153498369864
rms dE/dt= 1.7061E-02; max dE/dt= 2.6327E-02; dE/dt below (all hartree)
1 -0.026326599437 -0.009490666863 -0.009490666863
2 0.026326599435 0.009490666873 0.009490666873
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.69596999524331 0.24368351666373 0.24368351666373
cartesian forces (hartree/bohr) at end:
1 0.00877553314539 0.00316355562267 0.00316355562267
2 -0.00877553314539 -0.00316355562267 -0.00316355562267
frms,max,avg= 5.6870071E-03 8.7755331E-03 4.106E-13 -1.741E-12 -1.741E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.45125601994758 0.16267655714127 0.16267655714127
2 -0.45125601994758 -0.16267655714127 -0.16267655714127
frms,max,avg= 2.9243764E-01 4.5125602E-01 2.112E-11 -8.954E-11 -8.954E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26539 Average Vxc (hartree)= -0.45081
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44750
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 : 1.36412766640636E+00
hartree : 9.45025654820327E-02
xc : -7.86732133919173E-01
Ewald energy : -1.03516875329644E+00
psp_core : 6.22030071870939E-03
local_psp : -7.02555469628385E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05960582423690E+00
total_energy_eV : -2.88333408236019E+01
band_energy : -1.77814827929916E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.67247148E-03 sigma(3 2)= 2.18289151E-05
sigma(2 2)= -5.82044134E-03 sigma(3 1)= 8.08536304E-05
sigma(3 3)= -5.82044134E-03 sigma(2 1)= 8.08536304E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.5999E+02 GPa]
- sigma(1 1)= -1.37468834E+02 sigma(3 2)= 6.42228746E-01
- sigma(2 2)= -1.71243267E+02 sigma(3 1)= 2.37879553E+00
- sigma(3 3)= -1.71243267E+02 sigma(2 1)= 2.37879553E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 6
--------------------------------------------------------------------------------
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 -1.0587449318429 -1.059E+00 2.846E-06 1.147E+00 1.439E-02 1.439E-02
ETOT 2 -1.0596024631261 -8.575E-04 5.769E-10 8.819E-03 5.387E-03 9.003E-03
ETOT 3 -1.0596058122240 -3.349E-06 9.577E-09 4.591E-05 2.096E-04 8.793E-03
ETOT 4 -1.0596058242274 -1.200E-08 1.208E-10 3.410E-08 1.737E-05 8.776E-03
ETOT 5 -1.0596058242368 -9.444E-12 4.856E-14 1.080E-11 6.838E-07 8.776E-03
ETOT 6 -1.0596058242368 -1.776E-15 1.478E-17 3.898E-15 1.801E-08 8.776E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.801E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.67247148E-03 sigma(3 2)= 2.18289151E-05
sigma(2 2)= -5.82044134E-03 sigma(3 1)= -8.08536302E-05
sigma(3 3)= -5.82044134E-03 sigma(2 1)= -8.08536302E-05
--- !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: -1.776E-15, res2: 3.898E-15, residm: 1.478E-17, diffor: 1.801E-08, }
etotal : -1.05960582E+00
entropy : 0.00000000E+00
fermie : 2.65393915E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.67247148E-03, -8.08536302E-05, -8.08536302E-05, ]
- [ -8.08536302E-05, -5.82044134E-03, 2.18289151E-05, ]
- [ -8.08536302E-05, 2.18289151E-05, -5.82044134E-03, ]
pressure_GPa: 1.5999E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.6160E-01, 1.5350E-01, 1.5350E-01, H]
cartesian_forces: # hartree/bohr
- [ -8.77553315E-03, 3.16355562E-03, 3.16355562E-03, ]
- [ 8.77553315E-03, -3.16355562E-03, -3.16355562E-03, ]
force_length_stats: {min: 9.85018530E-03, max: 9.85018530E-03, mean: 9.85018530E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.46612208
2 2.00000 2.51270583
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 39.403E-19; max= 14.777E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.561602437427 0.153498369865 0.153498369865
rms dE/dt= 1.7061E-02; max dE/dt= 2.6327E-02; dE/dt below (all hartree)
1 0.026326599441 -0.009490666858 -0.009490666858
2 -0.026326599447 0.009490666876 0.009490666876
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.89156163052494 0.24368351666503 0.24368351666503
cartesian forces (hartree/bohr) at end:
1 -0.00877553314808 0.00316355562219 0.00316355562219
2 0.00877553314808 -0.00316355562219 -0.00316355562219
frms,max,avg= 5.6870071E-03 8.7755331E-03 9.253E-13 -3.006E-12 -3.006E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.45125602008603 0.16267655711640 0.16267655711640
2 0.45125602008603 -0.16267655711640 -0.16267655711640
frms,max,avg= 2.9243764E-01 4.5125602E-01 4.758E-11 -1.546E-10 -1.546E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26539 Average Vxc (hartree)= -0.45081
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44788
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 : 1.36412766639915E+00
hartree : 9.45025654795890E-02
xc : -7.86732133917624E-01
Ewald energy : -1.03516875329761E+00
psp_core : 6.22030071870939E-03
local_psp : -7.02555469619056E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05960582423684E+00
total_energy_eV : -2.88333408236005E+01
band_energy : -1.77814827908460E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.67247148E-03 sigma(3 2)= 2.18289151E-05
sigma(2 2)= -5.82044134E-03 sigma(3 1)= -8.08536302E-05
sigma(3 3)= -5.82044134E-03 sigma(2 1)= -8.08536302E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.5999E+02 GPa]
- sigma(1 1)= -1.37468834E+02 sigma(3 2)= 6.42228746E-01
- sigma(2 2)= -1.71243267E+02 sigma(3 1)= -2.37879553E+00
- sigma(3 3)= -1.71243267E+02 sigma(2 1)= -2.37879553E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 6
--------------------------------------------------------------------------------
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 -1.0595655049434 -1.060E+00 8.559E-07 1.757E+00 8.691E-03 8.691E-03
ETOT 2 -1.0611323372580 -1.567E-03 1.084E-09 7.707E-03 6.651E-03 2.040E-03
ETOT 3 -1.0611342889357 -1.952E-06 7.786E-09 1.004E-04 2.267E-04 1.813E-03
ETOT 4 -1.0611343180531 -2.912E-08 1.354E-10 2.185E-08 4.316E-05 1.770E-03
ETOT 5 -1.0611343180583 -5.132E-12 2.840E-14 5.706E-12 7.235E-07 1.770E-03
ETOT 6 -1.0611343180582 1.332E-15 1.430E-17 4.455E-15 1.028E-08 1.770E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.028E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54698750E-03 sigma(3 2)= -7.48936893E-05
sigma(2 2)= -5.76282666E-03 sigma(3 1)= 8.11506135E-05
sigma(3 3)= -5.76282666E-03 sigma(2 1)= 8.11506135E-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: 1.332E-15, res2: 4.455E-15, residm: 1.430E-17, diffor: 1.028E-08, }
etotal : -1.06113432E+00
entropy : 0.00000000E+00
fermie : 2.58641632E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.54698750E-03, 8.11506135E-05, 8.11506135E-05, ]
- [ 8.11506135E-05, -5.76282666E-03, -7.48936893E-05, ]
- [ 8.11506135E-05, -7.48936893E-05, -5.76282666E-03, ]
pressure_GPa: 1.6743E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.5838E-01, 2.0335E-01, 2.0335E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.76964438E-03, -8.92103600E-04, -8.92103600E-04, ]
- [ 1.76964438E-03, 8.92103600E-04, 8.92103600E-04, ]
force_length_stats: {min: 2.17332438E-03, max: 2.17332438E-03, mean: 2.17332438E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41773529
2 2.00000 2.45910697
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.443E-19; max= 14.297E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.658378806760 0.203346925148 0.203346925148
rms dE/dt= 3.7643E-03; max dE/dt= 5.3089E-03; dE/dt below (all hartree)
1 0.005308933079 0.002676310841 0.002676310841
2 -0.005308933173 -0.002676310761 -0.002676310761
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.04519717746875 0.32281967467546 0.32281967467546
cartesian forces (hartree/bohr) at end:
1 -0.00176964437531 -0.00089210360027 -0.00089210360027
2 0.00176964437531 0.00089210360027 0.00089210360027
frms,max,avg= 1.2547694E-03 1.7696444E-03 1.579E-11 -1.326E-11 -1.326E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.09099876489476 -0.04587380770718 -0.04587380770718
2 0.09099876489476 0.04587380770718 0.04587380770718
frms,max,avg= 6.4522832E-02 9.0998765E-02 8.119E-10 -6.819E-10 -6.819E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25864 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)
-0.44717
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 : 1.39615541762370E+00
hartree : 1.05253737365325E-01
xc : -7.93518209875639E-01
Ewald energy : -1.02234161367883E+00
psp_core : 6.22030071870939E-03
local_psp : -7.52903950211517E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06113431805825E+00
total_energy_eV : -2.88749332557024E+01
band_energy : -1.83605613118629E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54698750E-03 sigma(3 2)= -7.48936893E-05
sigma(2 2)= -5.76282666E-03 sigma(3 1)= 8.11506135E-05
sigma(3 3)= -5.76282666E-03 sigma(2 1)= 8.11506135E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6743E+02 GPa]
- sigma(1 1)= -1.63197979E+02 sigma(3 2)= -2.20344804E+00
- sigma(2 2)= -1.69548185E+02 sigma(3 1)= 2.38753308E+00
- sigma(3 3)= -1.69548185E+02 sigma(2 1)= 2.38753308E+00
------------------------------------------------------------
NUDGED ELASTIC BAND:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 2.086E-04 Hartree
Moving images of the cell...
================================================================================
NUDGED ELASTIC BAND (ORIGINAL ALGO. + STEEPEST-DESCENT) - TIME STEP 7
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 6
--------------------------------------------------------------------------------
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 -1.0595585323514 -1.060E+00 9.985E-07 1.753E+00 8.767E-03 8.767E-03
ETOT 2 -1.0611220317235 -1.563E-03 1.092E-09 7.718E-03 6.686E-03 2.080E-03
ETOT 3 -1.0611239912673 -1.960E-06 7.949E-09 1.003E-04 2.281E-04 1.852E-03
ETOT 4 -1.0611240203721 -2.910E-08 1.352E-10 2.195E-08 4.322E-05 1.809E-03
ETOT 5 -1.0611240203773 -5.182E-12 2.912E-14 5.673E-12 7.255E-07 1.809E-03
ETOT 6 -1.0611240203773 4.441E-16 1.426E-17 4.409E-15 1.029E-08 1.809E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.029E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54450131E-03 sigma(3 2)= -7.43706443E-05
sigma(2 2)= -5.76380735E-03 sigma(3 1)= -8.02292711E-05
sigma(3 3)= -5.76380735E-03 sigma(2 1)= -8.02292711E-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: 4.441E-16, res2: 4.409E-15, residm: 1.426E-17, diffor: 1.029E-08, }
etotal : -1.06112402E+00
entropy : 0.00000000E+00
fermie : 2.58602346E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.54450131E-03, -8.02292711E-05, -8.02292711E-05, ]
- [ -8.02292711E-05, -5.76380735E-03, -7.43706443E-05, ]
- [ -8.02292711E-05, -7.43706443E-05, -5.76380735E-03, ]
pressure_GPa: 1.6743E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.4275E-01, 2.0255E-01, 2.0255E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.80866454E-03, -8.96690284E-04, -8.96690284E-04, ]
- [ -1.80866454E-03, 8.96690284E-04, 8.96690284E-04, ]
force_length_stats: {min: 2.20893058E-03, max: 2.20893058E-03, mean: 2.20893058E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41824866
2 2.00000 2.45400496
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.872E-19; max= 14.264E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.342745142792 0.202552176538 0.202552176538
rms dE/dt= 3.8260E-03; max dE/dt= 5.4260E-03; dE/dt below (all hartree)
1 -0.005425993555 0.002690070885 0.002690070885
2 0.005425993655 -0.002690070816 -0.002690070816
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.54411875376150 0.32155798612330 0.32155798612330
cartesian forces (hartree/bohr) at end:
1 0.00180866453500 -0.00089669028352 -0.00089669028352
2 -0.00180866453500 0.00089669028352 0.00089669028352
frms,max,avg= 1.2753267E-03 1.8086645E-03 -1.653E-11 -1.158E-11 -1.158E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.09300526201233 -0.04610966442318 -0.04610966442318
2 -0.09300526201233 0.04610966442318 0.04610966442318
frms,max,avg= 6.5579929E-02 9.3005262E-02 -8.498E-10 -5.953E-10 -5.953E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25860 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)
-0.44630
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 : 1.39605598173868E+00
hartree : 1.05232139858586E-01
xc : -7.93502505109334E-01
Ewald energy : -1.02227551866542E+00
psp_core : 6.22030071870939E-03
local_psp : -7.52854418918536E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06112402037731E+00
total_energy_eV : -2.88746530415534E+01
band_energy : -1.83677908177271E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54450131E-03 sigma(3 2)= -7.43706443E-05
sigma(2 2)= -5.76380735E-03 sigma(3 1)= -8.02292711E-05
sigma(3 3)= -5.76380735E-03 sigma(2 1)= -8.02292711E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6743E+02 GPa]
- sigma(1 1)= -1.63124833E+02 sigma(3 2)= -2.18805953E+00
- sigma(2 2)= -1.69577038E+02 sigma(3 1)= -2.36042625E+00
- sigma(3 3)= -1.69577038E+02 sigma(2 1)= -2.36042625E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 6
--------------------------------------------------------------------------------
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 -1.0588626941481 -1.059E+00 2.865E-06 1.217E+00 1.343E-02 1.343E-02
ETOT 2 -1.0597842835064 -9.216E-04 9.962E-10 9.185E-03 5.984E-03 7.448E-03
ETOT 3 -1.0597876928656 -3.409E-06 1.014E-08 5.254E-05 2.211E-04 7.227E-03
ETOT 4 -1.0597877068366 -1.397E-08 1.349E-10 3.813E-08 1.944E-05 7.207E-03
ETOT 5 -1.0597877068475 -1.088E-11 6.368E-14 1.201E-11 7.162E-07 7.207E-03
ETOT 6 -1.0597877068475 -2.887E-15 9.632E-18 5.777E-15 1.736E-08 7.207E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.736E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.87581372E-03 sigma(3 2)= -1.48772372E-06
sigma(2 2)= -5.82049613E-03 sigma(3 1)= 5.01805224E-05
sigma(3 3)= -5.82049613E-03 sigma(2 1)= 5.01805224E-05
--- !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: -2.887E-15, res2: 5.777E-15, residm: 9.632E-18, diffor: 1.736E-08, }
etotal : -1.05978771E+00
entropy : 0.00000000E+00
fermie : 2.60888998E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.87581372E-03, 5.01805224E-05, 5.01805224E-05, ]
- [ 5.01805224E-05, -5.82049613E-03, -1.48772372E-06, ]
- [ 5.01805224E-05, -1.48772372E-06, -5.82049613E-03, ]
pressure_GPa: 1.6198E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.3559E-01, 1.4551E-01, 1.4551E-01, H]
cartesian_forces: # hartree/bohr
- [ 7.20696308E-03, 1.59654057E-03, 1.59654057E-03, ]
- [ -7.20696308E-03, -1.59654057E-03, -1.59654057E-03, ]
force_length_stats: {min: 7.55236390E-03, max: 7.55236390E-03, mean: 7.55236390E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.46877472
2 2.00000 2.52253816
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 44.330E-19; max= 96.320E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.435585672123 0.145505723056 0.145505723056
rms dE/dt= 1.3081E-02; max dE/dt= 2.1621E-02; dE/dt below (all hartree)
1 -0.021620889228 -0.004789621716 -0.004789621716
2 0.021620889238 0.004789621728 0.004789621728
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.69150603022705 0.23099493708232 0.23099493708232
cartesian forces (hartree/bohr) at end:
1 0.00720696307751 0.00159654057411 0.00159654057411
2 -0.00720696307751 -0.00159654057411 -0.00159654057411
frms,max,avg= 4.3603593E-03 7.2069631E-03 -1.668E-12 -2.021E-12 -2.021E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.37059691079597 0.08209741029072 0.08209741029072
2 -0.37059691079597 -0.08209741029072 -0.08209741029072
frms,max,avg= 2.2421867E-01 3.7059691E-01 -8.577E-11 -1.039E-10 -1.039E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26089 Average Vxc (hartree)= -0.45025
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44896
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 : 1.37189425549576E+00
hartree : 9.76383106544451E-02
xc : -7.88637017189101E-01
Ewald energy : -1.02715144418360E+00
psp_core : 6.22030071870939E-03
local_psp : -7.19752112343668E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05978770684746E+00
total_energy_eV : -2.88382901011353E+01
band_energy : -1.83489996771146E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.87581372E-03 sigma(3 2)= -1.48772372E-06
sigma(2 2)= -5.82049613E-03 sigma(3 1)= 5.01805224E-05
sigma(3 3)= -5.82049613E-03 sigma(2 1)= 5.01805224E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6198E+02 GPa]
- sigma(1 1)= -1.43451368E+02 sigma(3 2)= -4.37703355E-02
- sigma(2 2)= -1.71244879E+02 sigma(3 1)= 1.47636169E+00
- sigma(3 3)= -1.71244879E+02 sigma(2 1)= 1.47636169E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 6
--------------------------------------------------------------------------------
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 -1.0588630484153 -1.059E+00 2.871E-06 1.217E+00 1.342E-02 1.342E-02
ETOT 2 -1.0597842829221 -9.212E-04 1.003E-09 9.186E-03 5.973E-03 7.448E-03
ETOT 3 -1.0597876928799 -3.410E-06 1.012E-08 5.251E-05 2.214E-04 7.227E-03
ETOT 4 -1.0597877068366 -1.396E-08 1.348E-10 3.807E-08 1.944E-05 7.207E-03
ETOT 5 -1.0597877068474 -1.086E-11 6.346E-14 1.198E-11 7.156E-07 7.207E-03
ETOT 6 -1.0597877068474 -9.326E-15 9.343E-18 5.724E-15 1.736E-08 7.207E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.736E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.87581372E-03 sigma(3 2)= -1.48772372E-06
sigma(2 2)= -5.82049613E-03 sigma(3 1)= -5.01805223E-05
sigma(3 3)= -5.82049613E-03 sigma(2 1)= -5.01805223E-05
--- !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: -9.326E-15, res2: 5.724E-15, residm: 9.343E-18, diffor: 1.736E-08, }
etotal : -1.05978771E+00
entropy : 0.00000000E+00
fermie : 2.60888998E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.87581372E-03, -5.01805223E-05, -5.01805223E-05, ]
- [ -5.01805223E-05, -5.82049613E-03, -1.48772372E-06, ]
- [ -5.01805223E-05, -1.48772372E-06, -5.82049613E-03, ]
pressure_GPa: 1.6198E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.6441E-01, 1.4551E-01, 1.4551E-01, H]
cartesian_forces: # hartree/bohr
- [ -7.20696308E-03, 1.59654057E-03, 1.59654057E-03, ]
- [ 7.20696308E-03, -1.59654057E-03, -1.59654057E-03, ]
force_length_stats: {min: 7.55236390E-03, max: 7.55236390E-03, mean: 7.55236390E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.46877472
2 2.00000 2.52253816
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 43.696E-19; max= 93.434E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.564414327877 0.145505723057 0.145505723057
rms dE/dt= 1.3081E-02; max dE/dt= 2.1621E-02; dE/dt below (all hartree)
1 0.021620889223 -0.004789621709 -0.004789621709
2 -0.021620889246 0.004789621733 0.004789621733
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.89602559554184 0.23099493708313 0.23099493708313
cartesian forces (hartree/bohr) at end:
1 -0.00720696307822 0.00159654057372 0.00159654057372
2 0.00720696307822 -0.00159654057372 -0.00159654057372
frms,max,avg= 4.3603593E-03 7.2069631E-03 3.793E-12 -3.930E-12 -3.930E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.37059691083225 0.08209741027089 0.08209741027089
2 0.37059691083225 -0.08209741027089 -0.08209741027089
frms,max,avg= 2.2421867E-01 3.7059691E-01 1.950E-10 -2.021E-10 -2.021E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26089 Average Vxc (hartree)= -0.45025
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44935
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 : 1.37189425548463E+00
hartree : 9.76383106505502E-02
xc : -7.88637017186650E-01
Ewald energy : -1.02715144418437E+00
psp_core : 6.22030071870939E-03
local_psp : -7.19752112330310E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05978770684743E+00
total_energy_eV : -2.88382901011347E+01
band_energy : -1.83489996736115E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.87581372E-03 sigma(3 2)= -1.48772372E-06
sigma(2 2)= -5.82049613E-03 sigma(3 1)= -5.01805223E-05
sigma(3 3)= -5.82049613E-03 sigma(2 1)= -5.01805223E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6198E+02 GPa]
- sigma(1 1)= -1.43451368E+02 sigma(3 2)= -4.37703356E-02
- sigma(2 2)= -1.71244879E+02 sigma(3 1)= -1.47636169E+00
- sigma(3 3)= -1.71244879E+02 sigma(2 1)= -1.47636169E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 6
--------------------------------------------------------------------------------
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 -1.0595590673826 -1.060E+00 8.739E-07 1.753E+00 8.758E-03 8.758E-03
ETOT 2 -1.0611220311209 -1.563E-03 1.092E-09 7.719E-03 6.677E-03 2.081E-03
ETOT 3 -1.0611239912843 -1.960E-06 7.940E-09 1.003E-04 2.283E-04 1.852E-03
ETOT 4 -1.0611240203721 -2.909E-08 1.351E-10 2.194E-08 4.322E-05 1.809E-03
ETOT 5 -1.0611240203773 -5.177E-12 2.898E-14 5.675E-12 7.251E-07 1.809E-03
ETOT 6 -1.0611240203773 -1.554E-15 1.437E-17 4.408E-15 1.030E-08 1.809E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.030E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54450131E-03 sigma(3 2)= -7.43706444E-05
sigma(2 2)= -5.76380735E-03 sigma(3 1)= 8.02292712E-05
sigma(3 3)= -5.76380735E-03 sigma(2 1)= 8.02292712E-05
--- !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: -1.554E-15, res2: 4.408E-15, residm: 1.437E-17, diffor: 1.030E-08, }
etotal : -1.06112402E+00
entropy : 0.00000000E+00
fermie : 2.58602346E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.54450131E-03, 8.02292712E-05, 8.02292712E-05, ]
- [ 8.02292712E-05, -5.76380735E-03, -7.43706444E-05, ]
- [ 8.02292712E-05, -7.43706444E-05, -5.76380735E-03, ]
pressure_GPa: 1.6743E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.5725E-01, 2.0255E-01, 2.0255E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.80866453E-03, -8.96690283E-04, -8.96690283E-04, ]
- [ 1.80866453E-03, 8.96690283E-04, 8.96690283E-04, ]
force_length_stats: {min: 2.20893058E-03, max: 2.20893058E-03, mean: 2.20893058E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41824866
2 2.00000 2.45400496
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.169E-19; max= 14.366E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.657254857205 0.202552176541 0.202552176541
rms dE/dt= 3.8260E-03; max dE/dt= 5.4260E-03; dE/dt below (all hartree)
1 0.005425993553 0.002690070889 0.002690070889
2 -0.005425993655 -0.002690070812 -0.002690070812
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.04341287200464 0.32155798612670 0.32155798612670
cartesian forces (hartree/bohr) at end:
1 -0.00180866453472 -0.00089669028340 -0.00089669028340
2 0.00180866453472 0.00089669028340 0.00089669028340
frms,max,avg= 1.2753267E-03 1.8086645E-03 1.691E-11 -1.289E-11 -1.289E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.09300526199770 -0.04610966441682 -0.04610966441682
2 0.09300526199770 0.04610966441682 0.04610966441682
frms,max,avg= 6.5579928E-02 9.3005262E-02 8.695E-10 -6.629E-10 -6.629E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25860 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)
-0.44721
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 : 1.39605598172298E+00
hartree : 1.05232139853138E-01
xc : -7.93502505105925E-01
Ewald energy : -1.02227551867006E+00
psp_core : 6.22030071870939E-03
local_psp : -7.52854418896149E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06112402037730E+00
total_energy_eV : -2.88746530415533E+01
band_energy : -1.83677908137948E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54450131E-03 sigma(3 2)= -7.43706444E-05
sigma(2 2)= -5.76380735E-03 sigma(3 1)= 8.02292712E-05
sigma(3 3)= -5.76380735E-03 sigma(2 1)= 8.02292712E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6743E+02 GPa]
- sigma(1 1)= -1.63124833E+02 sigma(3 2)= -2.18805953E+00
- sigma(2 2)= -1.69577038E+02 sigma(3 1)= 2.36042626E+00
- sigma(3 3)= -1.69577038E+02 sigma(2 1)= 2.36042626E+00
------------------------------------------------------------
NUDGED ELASTIC BAND:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 9.609E-05 Hartree
Moving images of the cell...
================================================================================
NUDGED ELASTIC BAND (ORIGINAL ALGO. + STEEPEST-DESCENT) - TIME STEP 8
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 6
--------------------------------------------------------------------------------
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 -1.0595470059853 -1.060E+00 1.014E-06 1.753E+00 8.723E-03 8.723E-03
ETOT 2 -1.0611089168703 -1.562E-03 1.102E-09 7.744E-03 6.731E-03 1.992E-03
ETOT 3 -1.0611108879868 -1.971E-06 8.158E-09 1.005E-04 2.301E-04 1.762E-03
ETOT 4 -1.0611109171462 -2.916E-08 1.351E-10 2.212E-08 4.336E-05 1.719E-03
ETOT 5 -1.0611109171514 -5.247E-12 3.001E-14 5.644E-12 7.281E-07 1.718E-03
ETOT 6 -1.0611109171514 -1.332E-15 1.420E-17 4.384E-15 1.030E-08 1.718E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.030E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54783463E-03 sigma(3 2)= -7.56278324E-05
sigma(2 2)= -5.76636363E-03 sigma(3 1)= -8.19682525E-05
sigma(3 3)= -5.76636363E-03 sigma(2 1)= -8.19682525E-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: -1.332E-15, res2: 4.384E-15, residm: 1.420E-17, diffor: 1.030E-08, }
etotal : -1.06111092E+00
entropy : 0.00000000E+00
fermie : 2.58399151E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.54783463E-03, -8.19682525E-05, -8.19682525E-05, ]
- [ -8.19682525E-05, -5.76636363E-03, -7.56278324E-05, ]
- [ -8.19682525E-05, -7.56278324E-05, -5.76636363E-03, ]
pressure_GPa: 1.6751E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.4401E-01, 2.0143E-01, 2.0143E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.71840980E-03, -9.97362172E-04, -9.97362172E-04, ]
- [ -1.71840980E-03, 9.97362172E-04, 9.97362172E-04, ]
force_length_stats: {min: 2.22314976E-03, max: 2.22314976E-03, mean: 2.22314976E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41889759
2 2.00000 2.44707257
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.334E-19; max= 14.198E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.344012607330 0.201426433250 0.201426433250
rms dE/dt= 3.8506E-03; max dE/dt= 5.1552E-03; dE/dt below (all hartree)
1 -0.005155229348 0.002992086550 0.002992086550
2 0.005155229455 -0.002992086484 -0.002992086484
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.54613089380005 0.31977083304994 0.31977083304994
cartesian forces (hartree/bohr) at end:
1 0.00171840980058 -0.00099736217231 -0.00099736217231
2 -0.00171840980058 0.00099736217231 0.00099736217231
frms,max,avg= 1.2835361E-03 1.7184098E-03 -1.778E-11 -1.094E-11 -1.094E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.08836417735531 -0.05128642065012 -0.05128642065012
2 -0.08836417735531 0.05128642065012 0.05128642065012
frms,max,avg= 6.6002075E-02 8.8364177E-02 -9.141E-10 -5.623E-10 -5.623E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25840 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)
-0.44639
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 : 1.39622067379605E+00
hartree : 1.05317356813402E-01
xc : -7.93551147333515E-01
Ewald energy : -1.02192133372549E+00
psp_core : 6.22030071870939E-03
local_psp : -7.53396767420598E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06111091715144E+00
total_energy_eV : -2.88742964846444E+01
band_energy : -1.83949337829735E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54783463E-03 sigma(3 2)= -7.56278324E-05
sigma(2 2)= -5.76636363E-03 sigma(3 1)= -8.19682525E-05
sigma(3 3)= -5.76636363E-03 sigma(2 1)= -8.19682525E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6751E+02 GPa]
- sigma(1 1)= -1.63222902E+02 sigma(3 2)= -2.22504728E+00
- sigma(2 2)= -1.69652247E+02 sigma(3 1)= -2.41158884E+00
- sigma(3 3)= -1.69652247E+02 sigma(2 1)= -2.41158884E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 6
--------------------------------------------------------------------------------
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 -1.0588860857744 -1.059E+00 2.872E-06 1.262E+00 1.253E-02 1.253E-02
ETOT 2 -1.0598480312800 -9.619E-04 9.814E-10 9.434E-03 6.341E-03 6.191E-03
ETOT 3 -1.0598514863664 -3.455E-06 1.055E-08 5.691E-05 2.265E-04 5.965E-03
ETOT 4 -1.0598515016297 -1.526E-08 1.237E-10 4.076E-08 2.064E-05 5.944E-03
ETOT 5 -1.0598515016412 -1.148E-11 9.937E-14 1.275E-11 7.215E-07 5.944E-03
ETOT 6 -1.0598515016412 -4.885E-15 1.589E-17 6.995E-15 1.705E-08 5.944E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.705E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.01622105E-03 sigma(3 2)= -1.53980235E-05
sigma(2 2)= -5.81824920E-03 sigma(3 1)= 2.82952894E-05
sigma(3 3)= -5.81824920E-03 sigma(2 1)= 2.82952894E-05
--- !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: -4.885E-15, res2: 6.995E-15, residm: 1.589E-17, diffor: 1.705E-08, }
etotal : -1.05985150E+00
entropy : 0.00000000E+00
fermie : 2.57938558E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.01622105E-03, 2.82952894E-05, 2.82952894E-05, ]
- [ 2.82952894E-05, -5.81824920E-03, -1.53980235E-05, ]
- [ 2.82952894E-05, -1.53980235E-05, -5.81824920E-03, ]
pressure_GPa: 1.6331E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.3416E-01, 1.4005E-01, 1.4005E-01, H]
cartesian_forces: # hartree/bohr
- [ 5.94400501E-03, 5.78603282E-04, 5.78603282E-04, ]
- [ -5.94400501E-03, -5.78603282E-04, -5.78603282E-04, ]
force_length_stats: {min: 6.00006326E-03, max: 6.00006326E-03, mean: 6.00006326E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47052831
2 2.00000 2.52835309
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 48.974E-19; max= 15.890E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.434158526744 0.140047304301 0.140047304301
rms dE/dt= 1.0392E-02; max dE/dt= 1.7832E-02; dE/dt below (all hartree)
1 -0.017832015030 -0.001735809840 -0.001735809840
2 0.017832015042 0.001735809853 0.001735809853
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.68924039180329 0.22232952468131 0.22232952468131
cartesian forces (hartree/bohr) at end:
1 0.00594400501207 0.00057860328216 0.00057860328216
2 -0.00594400501207 -0.00057860328216 -0.00057860328216
frms,max,avg= 3.4641381E-03 5.9440050E-03 -2.068E-12 -2.032E-12 -2.032E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.30565300134549 0.02975297453854 0.02975297453854
2 -0.30565300134549 -0.02975297453854 -0.02975297453854
frms,max,avg= 1.7813313E-01 3.0565300E-01 -1.064E-10 -1.045E-10 -1.045E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25794 Average Vxc (hartree)= -0.44989
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44994
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 : 1.37690832332210E+00
hartree : 9.96542649702592E-02
xc : -7.89860842358711E-01
Ewald energy : -1.02188569207752E+00
psp_core : 6.22030071870939E-03
local_psp : -7.30887856216015E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05985150164118E+00
total_energy_eV : -2.88400260457555E+01
band_energy : -1.87196599572542E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.01622105E-03 sigma(3 2)= -1.53980235E-05
sigma(2 2)= -5.81824920E-03 sigma(3 1)= 2.82952894E-05
sigma(3 3)= -5.81824920E-03 sigma(2 1)= 2.82952894E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6331E+02 GPa]
- sigma(1 1)= -1.47582294E+02 sigma(3 2)= -4.53025416E-01
- sigma(2 2)= -1.71178772E+02 sigma(3 1)= 8.32476015E-01
- sigma(3 3)= -1.71178772E+02 sigma(2 1)= 8.32476015E-01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 6
--------------------------------------------------------------------------------
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 -1.0588864430911 -1.059E+00 2.894E-06 1.262E+00 1.252E-02 1.252E-02
ETOT 2 -1.0598480307377 -9.616E-04 9.885E-10 9.435E-03 6.330E-03 6.192E-03
ETOT 3 -1.0598514863810 -3.456E-06 1.053E-08 5.688E-05 2.267E-04 5.965E-03
ETOT 4 -1.0598515016292 -1.525E-08 1.481E-10 4.074E-08 2.057E-05 5.944E-03
ETOT 5 -1.0598515016412 -1.191E-11 9.910E-14 1.341E-11 7.261E-07 5.944E-03
ETOT 6 -1.0598515016412 -4.663E-15 2.687E-17 9.782E-15 1.618E-08 5.944E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.618E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.01622105E-03 sigma(3 2)= -1.53980229E-05
sigma(2 2)= -5.81824920E-03 sigma(3 1)= -2.82952987E-05
sigma(3 3)= -5.81824920E-03 sigma(2 1)= -2.82952987E-05
--- !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: -4.663E-15, res2: 9.782E-15, residm: 2.687E-17, diffor: 1.618E-08, }
etotal : -1.05985150E+00
entropy : 0.00000000E+00
fermie : 2.57938557E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.01622105E-03, -2.82952987E-05, -2.82952987E-05, ]
- [ -2.82952987E-05, -5.81824920E-03, -1.53980229E-05, ]
- [ -2.82952987E-05, -1.53980229E-05, -5.81824920E-03, ]
pressure_GPa: 1.6331E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.6584E-01, 1.4005E-01, 1.4005E-01, H]
cartesian_forces: # hartree/bohr
- [ -5.94400521E-03, 5.78603336E-04, 5.78603336E-04, ]
- [ 5.94400521E-03, -5.78603336E-04, -5.78603336E-04, ]
force_length_stats: {min: 6.00006347E-03, max: 6.00006347E-03, mean: 6.00006347E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47052831
2 2.00000 2.52835309
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 83.911E-19; max= 26.868E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.565841473256 0.140047304301 0.140047304301
rms dE/dt= 1.0392E-02; max dE/dt= 1.7832E-02; dE/dt below (all hartree)
1 0.017832015619 -0.001735809998 -0.001735809998
2 -0.017832015650 0.001735810019 0.001735810019
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.89829123396573 0.22232952468245 0.22232952468245
cartesian forces (hartree/bohr) at end:
1 -0.00594400521146 0.00057860333606 0.00057860333606
2 0.00594400521146 -0.00057860333606 -0.00057860333606
frms,max,avg= 3.4641383E-03 5.9440052E-03 5.103E-12 -3.555E-12 -3.555E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.30565301159881 0.02975297731021 0.02975297731021
2 0.30565301159881 -0.02975297731021 -0.02975297731021
frms,max,avg= 1.7813314E-01 3.0565301E-01 2.624E-10 -1.828E-10 -1.828E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25794 Average Vxc (hartree)= -0.44989
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45032
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 : 1.37690832368285E+00
hartree : 9.96542650901720E-02
xc : -7.89860842434826E-01
Ewald energy : -1.02188569207843E+00
psp_core : 6.22030071870939E-03
local_psp : -7.30887856619635E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05985150164116E+00
total_energy_eV : -2.88400260457550E+01
band_energy : -1.87196600341175E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.01622105E-03 sigma(3 2)= -1.53980229E-05
sigma(2 2)= -5.81824920E-03 sigma(3 1)= -2.82952987E-05
sigma(3 3)= -5.81824920E-03 sigma(2 1)= -2.82952987E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6331E+02 GPa]
- sigma(1 1)= -1.47582294E+02 sigma(3 2)= -4.53025397E-01
- sigma(2 2)= -1.71178773E+02 sigma(3 1)= -8.32476288E-01
- sigma(3 3)= -1.71178773E+02 sigma(2 1)= -8.32476288E-01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 6
--------------------------------------------------------------------------------
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 -1.0595475432692 -1.060E+00 8.944E-07 1.753E+00 8.714E-03 8.714E-03
ETOT 2 -1.0611089162692 -1.561E-03 1.102E-09 7.745E-03 6.722E-03 1.992E-03
ETOT 3 -1.0611108880039 -1.972E-06 8.149E-09 1.004E-04 2.302E-04 1.762E-03
ETOT 4 -1.0611109171462 -2.914E-08 1.351E-10 2.211E-08 4.336E-05 1.719E-03
ETOT 5 -1.0611109171514 -5.239E-12 2.986E-14 5.646E-12 7.278E-07 1.718E-03
ETOT 6 -1.0611109171514 -5.773E-15 1.430E-17 4.381E-15 1.032E-08 1.718E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.032E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54783463E-03 sigma(3 2)= -7.56278325E-05
sigma(2 2)= -5.76636363E-03 sigma(3 1)= 8.19682526E-05
sigma(3 3)= -5.76636363E-03 sigma(2 1)= 8.19682526E-05
--- !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: -5.773E-15, res2: 4.381E-15, residm: 1.430E-17, diffor: 1.032E-08, }
etotal : -1.06111092E+00
entropy : 0.00000000E+00
fermie : 2.58399151E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.54783463E-03, 8.19682526E-05, 8.19682526E-05, ]
- [ 8.19682526E-05, -5.76636363E-03, -7.56278325E-05, ]
- [ 8.19682526E-05, -7.56278325E-05, -5.76636363E-03, ]
pressure_GPa: 1.6751E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.5599E-01, 2.0143E-01, 2.0143E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.71840980E-03, -9.97362172E-04, -9.97362172E-04, ]
- [ 1.71840980E-03, 9.97362172E-04, 9.97362172E-04, ]
force_length_stats: {min: 2.22314976E-03, max: 2.22314976E-03, mean: 2.22314976E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41889759
2 2.00000 2.44707257
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.411E-19; max= 14.303E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.655987392667 0.201426433252 0.201426433252
rms dE/dt= 3.8506E-03; max dE/dt= 5.1552E-03; dE/dt below (all hartree)
1 0.005155229345 0.002992086554 0.002992086554
2 -0.005155229455 -0.002992086480 -0.002992086480
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.04140073196585 0.31977083305338 0.31977083305338
cartesian forces (hartree/bohr) at end:
1 -0.00171840980001 -0.00099736217223 -0.00099736217223
2 0.00171840980001 0.00099736217223 0.00099736217223
frms,max,avg= 1.2835361E-03 1.7184098E-03 1.824E-11 -1.238E-11 -1.238E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.08836417732603 -0.05128642064581 -0.05128642064581
2 0.08836417732603 0.05128642064581 0.05128642064581
frms,max,avg= 6.6002075E-02 8.8364177E-02 9.378E-10 -6.366E-10 -6.366E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25840 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)
-0.44730
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 : 1.39622067377997E+00
hartree : 1.05317356807802E-01
xc : -7.93551147330018E-01
Ewald energy : -1.02192133373027E+00
psp_core : 6.22030071870939E-03
local_psp : -7.53396767397626E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06111091715143E+00
total_energy_eV : -2.88742964846443E+01
band_energy : -1.83949337789583E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54783463E-03 sigma(3 2)= -7.56278325E-05
sigma(2 2)= -5.76636363E-03 sigma(3 1)= 8.19682526E-05
sigma(3 3)= -5.76636363E-03 sigma(2 1)= 8.19682526E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6751E+02 GPa]
- sigma(1 1)= -1.63222902E+02 sigma(3 2)= -2.22504728E+00
- sigma(2 2)= -1.69652247E+02 sigma(3 1)= 2.41158885E+00
- sigma(3 3)= -1.69652247E+02 sigma(2 1)= 2.41158885E+00
------------------------------------------------------------
NUDGED ELASTIC BAND:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 3.845E-05 Hartree
Moving images of the cell...
================================================================================
NUDGED ELASTIC BAND (ORIGINAL ALGO. + STEEPEST-DESCENT) - TIME STEP 9
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 6
--------------------------------------------------------------------------------
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 -1.0595370867166 -1.060E+00 1.031E-06 1.750E+00 8.754E-03 8.754E-03
ETOT 2 -1.0610952838370 -1.558E-03 1.111E-09 7.764E-03 6.769E-03 1.985E-03
ETOT 3 -1.0610972666607 -1.983E-06 8.363E-09 1.004E-04 2.321E-04 1.753E-03
ETOT 4 -1.0610972958184 -2.916E-08 1.348E-10 2.227E-08 4.345E-05 1.710E-03
ETOT 5 -1.0610972958237 -5.307E-12 3.086E-14 5.609E-12 7.308E-07 1.709E-03
ETOT 6 -1.0610972958237 0.000E+00 1.419E-17 4.339E-15 1.030E-08 1.709E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.030E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54742162E-03 sigma(3 2)= -7.57405975E-05
sigma(2 2)= -5.76812187E-03 sigma(3 1)= -8.19767654E-05
sigma(3 3)= -5.76812187E-03 sigma(2 1)= -8.19767654E-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: 0.000E+00, res2: 4.339E-15, residm: 1.419E-17, diffor: 1.030E-08, }
etotal : -1.06109730E+00
entropy : 0.00000000E+00
fermie : 2.58282477E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.54742162E-03, -8.19767654E-05, -8.19767654E-05, ]
- [ -8.19767654E-05, -5.76812187E-03, -7.57405975E-05, ]
- [ -8.19767654E-05, -7.57405975E-05, -5.76812187E-03, ]
pressure_GPa: 1.6754E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.4538E-01, 2.0035E-01, 2.0035E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.70948837E-03, -1.04242813E-03, -1.04242813E-03, ]
- [ -1.70948837E-03, 1.04242813E-03, 1.04242813E-03, ]
force_length_stats: {min: 2.25735759E-03, max: 2.25735759E-03, mean: 2.25735759E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41956936
2 2.00000 2.45743782
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.101E-19; max= 14.190E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.345382841133 0.200351906495 0.200351906495
rms dE/dt= 3.9099E-03; max dE/dt= 5.1285E-03; dE/dt below (all hartree)
1 -0.005128465045 0.003127284407 0.003127284407
2 0.005128465159 -0.003127284344 -0.003127284344
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.54830618329745 0.31806498784478 0.31806498784478
cartesian forces (hartree/bohr) at end:
1 0.00170948836725 -0.00104242812526 -0.00104242812526
2 -0.00170948836725 0.00104242812526 0.00104242812526
frms,max,avg= 1.3032860E-03 1.7094884E-03 -1.899E-11 -1.044E-11 -1.044E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.08790541884685 -0.05360380493025 -0.05360380493025
2 -0.08790541884685 0.05360380493025 0.05360380493025
frms,max,avg= 6.7017656E-02 8.7905419E-02 -9.763E-10 -5.369E-10 -5.369E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25828 Average Vxc (hartree)= -0.44941
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44647
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 : 1.39621293001763E+00
hartree : 1.05336577382036E-01
xc : -7.93559510096067E-01
Ewald energy : -1.02171972874541E+00
psp_core : 6.22030071870939E-03
local_psp : -7.53587865100631E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06109729582374E+00
total_energy_eV : -2.88739258294677E+01
band_energy : -1.84120718705177E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54742162E-03 sigma(3 2)= -7.57405975E-05
sigma(2 2)= -5.76812187E-03 sigma(3 1)= -8.19767654E-05
sigma(3 3)= -5.76812187E-03 sigma(2 1)= -8.19767654E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6754E+02 GPa]
- sigma(1 1)= -1.63210751E+02 sigma(3 2)= -2.22836494E+00
- sigma(2 2)= -1.69703976E+02 sigma(3 1)= -2.41183930E+00
- sigma(3 3)= -1.69703976E+02 sigma(2 1)= -2.41183930E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 6
--------------------------------------------------------------------------------
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 -1.0588773755206 -1.059E+00 2.885E-06 1.288E+00 1.187E-02 1.187E-02
ETOT 2 -1.0598613856921 -9.840E-04 9.705E-10 9.600E-03 6.543E-03 5.325E-03
ETOT 3 -1.0598648787767 -3.493E-06 1.083E-08 5.938E-05 2.286E-04 5.097E-03
ETOT 4 -1.0598648947584 -1.598E-08 1.331E-10 4.244E-08 2.122E-05 5.075E-03
ETOT 5 -1.0598648947705 -1.211E-11 6.729E-14 1.381E-11 7.245E-07 5.075E-03
ETOT 6 -1.0598648947705 -7.327E-15 3.721E-17 1.075E-14 1.591E-08 5.075E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.591E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.10400941E-03 sigma(3 2)= -2.32184037E-05
sigma(2 2)= -5.81595047E-03 sigma(3 1)= 1.44703716E-05
sigma(3 3)= -5.81595047E-03 sigma(2 1)= 1.44703716E-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: -7.327E-15, res2: 1.075E-14, residm: 3.721E-17, diffor: 1.591E-08, }
etotal : -1.05986489E+00
entropy : 0.00000000E+00
fermie : 2.56110505E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.10400941E-03, 1.44703716E-05, 1.44703716E-05, ]
- [ 1.44703716E-05, -5.81595047E-03, -2.32184037E-05, ]
- [ 1.44703716E-05, -2.32184037E-05, -5.81595047E-03, ]
pressure_GPa: 1.6413E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.3371E-01, 1.3639E-01, 1.3639E-01, H]
cartesian_forces: # hartree/bohr
- [ 5.07497331E-03, -3.75497202E-05, -3.75497202E-05, ]
- [ -5.07497331E-03, 3.75497202E-05, 3.75497202E-05, ]
force_length_stats: {min: 5.07525113E-03, max: 5.07525113E-03, mean: 5.07525113E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47178264
2 2.00000 2.52637391
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.764E-18; max= 37.206E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.433706376594 0.136387484697 0.136387484697
rms dE/dt= 8.7906E-03; max dE/dt= 1.5225E-02; dE/dt below (all hartree)
1 -0.015224919900 0.000112649166 0.000112649166
2 0.015224919932 -0.000112649155 -0.000112649155
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.68852258914157 0.21651944531510 0.21651944531510
cartesian forces (hartree/bohr) at end:
1 0.00507497330530 -0.00003754972018 -0.00003754972018
2 -0.00507497330530 0.00003754972018 0.00003754972018
frms,max,avg= 2.9301976E-03 5.0749733E-03 -5.338E-12 -1.906E-12 -1.906E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.26096559800381 -0.00193088408391 -0.00193088408391
2 -0.26096559800381 0.00193088408391 0.00193088408391
frms,max,avg= 1.5067681E-01 2.6096560E-01 -2.745E-10 -9.799E-11 -9.799E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25611 Average Vxc (hartree)= -0.44967
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45055
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 : 1.37991553504560E+00
hartree : 1.00867052428124E-01
xc : -7.90596059969107E-01
Ewald energy : -1.01862051962043E+00
psp_core : 6.22030071870939E-03
local_psp : -7.37651203373442E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05986489477054E+00
total_energy_eV : -2.88403904913398E+01
band_energy : -1.89498455265625E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.10400941E-03 sigma(3 2)= -2.32184037E-05
sigma(2 2)= -5.81595047E-03 sigma(3 1)= 1.44703716E-05
sigma(3 3)= -5.81595047E-03 sigma(2 1)= 1.44703716E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6413E+02 GPa]
- sigma(1 1)= -1.50165116E+02 sigma(3 2)= -6.83108906E-01
- sigma(2 2)= -1.71111141E+02 sigma(3 1)= 4.25732958E-01
- sigma(3 3)= -1.71111141E+02 sigma(2 1)= 4.25732958E-01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 6
--------------------------------------------------------------------------------
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 -1.0588777357420 -1.059E+00 2.917E-06 1.287E+00 1.186E-02 1.186E-02
ETOT 2 -1.0598613851711 -9.836E-04 9.774E-10 9.601E-03 6.532E-03 5.325E-03
ETOT 3 -1.0598648787931 -3.494E-06 1.081E-08 5.934E-05 2.289E-04 5.097E-03
ETOT 4 -1.0598648947598 -1.597E-08 1.328E-10 4.238E-08 2.122E-05 5.075E-03
ETOT 5 -1.0598648947719 -1.209E-11 6.703E-14 1.377E-11 7.240E-07 5.075E-03
ETOT 6 -1.0598648947719 -5.551E-15 3.688E-17 1.064E-14 1.591E-08 5.075E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.591E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.10400942E-03 sigma(3 2)= -2.32184042E-05
sigma(2 2)= -5.81595046E-03 sigma(3 1)= -1.44703704E-05
sigma(3 3)= -5.81595046E-03 sigma(2 1)= -1.44703704E-05
--- !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: -5.551E-15, res2: 1.064E-14, residm: 3.688E-17, diffor: 1.591E-08, }
etotal : -1.05986489E+00
entropy : 0.00000000E+00
fermie : 2.56110505E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.10400942E-03, -1.44703704E-05, -1.44703704E-05, ]
- [ -1.44703704E-05, -5.81595046E-03, -2.32184042E-05, ]
- [ -1.44703704E-05, -2.32184042E-05, -5.81595046E-03, ]
pressure_GPa: 1.6413E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.6629E-01, 1.3639E-01, 1.3639E-01, H]
cartesian_forces: # hartree/bohr
- [ -5.07497325E-03, -3.75497556E-05, -3.75497556E-05, ]
- [ 5.07497325E-03, 3.75497556E-05, 3.75497556E-05, ]
force_length_stats: {min: 5.07525107E-03, max: 5.07525107E-03, mean: 5.07525107E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47178264
2 2.00000 2.52637391
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.545E-18; max= 36.884E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.566293623496 0.136387484538 0.136387484538
rms dE/dt= 8.7906E-03; max dE/dt= 1.5225E-02; dE/dt below (all hartree)
1 0.015224919732 0.000112649276 0.000112649276
2 -0.015224919766 -0.000112649258 -0.000112649258
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.89900903677143 0.21651944506403 0.21651944506403
cartesian forces (hartree/bohr) at end:
1 -0.00507497324972 -0.00003754975560 -0.00003754975560
2 0.00507497324972 0.00003754975560 0.00003754975560
frms,max,avg= 2.9301976E-03 5.0749732E-03 5.575E-12 -3.066E-12 -3.066E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.26096559514593 -0.00193088590511 -0.00193088590511
2 0.26096559514593 0.00193088590511 0.00193088590511
frms,max,avg= 1.5067680E-01 2.6096560E-01 2.867E-10 -1.577E-10 -1.577E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25611 Average Vxc (hartree)= -0.44967
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45093
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 : 1.37991553521052E+00
hartree : 1.00867052493759E-01
xc : -7.90596060008953E-01
Ewald energy : -1.01862051944281E+00
psp_core : 6.22030071870939E-03
local_psp : -7.37651203743108E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05986489477188E+00
total_energy_eV : -2.88403904913760E+01
band_energy : -1.89498455349302E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.10400942E-03 sigma(3 2)= -2.32184042E-05
sigma(2 2)= -5.81595046E-03 sigma(3 1)= -1.44703704E-05
sigma(3 3)= -5.81595046E-03 sigma(2 1)= -1.44703704E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6413E+02 GPa]
- sigma(1 1)= -1.50165116E+02 sigma(3 2)= -6.83108921E-01
- sigma(2 2)= -1.71111141E+02 sigma(3 1)= -4.25732924E-01
- sigma(3 3)= -1.71111141E+02 sigma(2 1)= -4.25732924E-01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 6
--------------------------------------------------------------------------------
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 -1.0595376268484 -1.060E+00 9.170E-07 1.750E+00 8.746E-03 8.746E-03
ETOT 2 -1.0610952832344 -1.558E-03 1.111E-09 7.765E-03 6.760E-03 1.986E-03
ETOT 3 -1.0610972666779 -1.983E-06 8.354E-09 1.004E-04 2.322E-04 1.753E-03
ETOT 4 -1.0610972958184 -2.914E-08 1.347E-10 2.225E-08 4.344E-05 1.710E-03
ETOT 5 -1.0610972958237 -5.306E-12 3.071E-14 5.610E-12 7.304E-07 1.709E-03
ETOT 6 -1.0610972958237 -1.998E-15 1.430E-17 4.335E-15 1.032E-08 1.709E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.032E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54742162E-03 sigma(3 2)= -7.57405976E-05
sigma(2 2)= -5.76812186E-03 sigma(3 1)= 8.19767655E-05
sigma(3 3)= -5.76812186E-03 sigma(2 1)= 8.19767655E-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: -1.998E-15, res2: 4.335E-15, residm: 1.430E-17, diffor: 1.032E-08, }
etotal : -1.06109730E+00
entropy : 0.00000000E+00
fermie : 2.58282477E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.54742162E-03, 8.19767655E-05, 8.19767655E-05, ]
- [ 8.19767655E-05, -5.76812186E-03, -7.57405976E-05, ]
- [ 8.19767655E-05, -7.57405976E-05, -5.76812186E-03, ]
pressure_GPa: 1.6754E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.5462E-01, 2.0035E-01, 2.0035E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.70948837E-03, -1.04242813E-03, -1.04242813E-03, ]
- [ 1.70948837E-03, 1.04242813E-03, 1.04242813E-03, ]
force_length_stats: {min: 2.25735759E-03, max: 2.25735759E-03, mean: 2.25735759E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41956936
2 2.00000 2.45743782
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.145E-19; max= 14.299E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.654617158864 0.200351906498 0.200351906498
rms dE/dt= 3.9099E-03; max dE/dt= 5.1285E-03; dE/dt below (all hartree)
1 0.005128465043 0.003127284411 0.003127284411
2 -0.005128465159 -0.003127284340 -0.003127284340
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.03922544246787 0.31806498784864 0.31806498784864
cartesian forces (hartree/bohr) at end:
1 -0.00170948836694 -0.00104242812504 -0.00104242812504
2 0.00170948836694 0.00104242812504 0.00104242812504
frms,max,avg= 1.3032860E-03 1.7094884E-03 1.935E-11 -1.186E-11 -1.186E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.08790541883129 -0.05360380491925 -0.05360380491925
2 0.08790541883129 0.05360380491925 0.05360380491925
frms,max,avg= 6.7017656E-02 8.7905419E-02 9.950E-10 -6.097E-10 -6.097E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25828 Average Vxc (hartree)= -0.44941
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44737
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 : 1.39621293000062E+00
hartree : 1.05336577376098E-01
xc : -7.93559510092362E-01
Ewald energy : -1.02171972875081E+00
psp_core : 6.22030071870939E-03
local_psp : -7.53587865075984E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06109729582373E+00
total_energy_eV : -2.88739258294676E+01
band_energy : -1.84120718664099E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54742162E-03 sigma(3 2)= -7.57405976E-05
sigma(2 2)= -5.76812186E-03 sigma(3 1)= 8.19767655E-05
sigma(3 3)= -5.76812186E-03 sigma(2 1)= 8.19767655E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6754E+02 GPa]
- sigma(1 1)= -1.63210751E+02 sigma(3 2)= -2.22836494E+00
- sigma(2 2)= -1.69703976E+02 sigma(3 1)= 2.41183930E+00
- sigma(3 3)= -1.69703976E+02 sigma(2 1)= 2.41183930E+00
------------------------------------------------------------
NUDGED ELASTIC BAND:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 1.351E-05 Hartree
Moving images of the cell...
================================================================================
NUDGED ELASTIC BAND (ORIGINAL ALGO. + STEEPEST-DESCENT) - TIME STEP 10
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 6
--------------------------------------------------------------------------------
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 -1.0595277037681 -1.060E+00 1.047E-06 1.747E+00 8.773E-03 8.773E-03
ETOT 2 -1.0610827109997 -1.555E-03 1.119E-09 7.783E-03 6.805E-03 1.968E-03
ETOT 3 -1.0610847047485 -1.994E-06 8.545E-09 1.004E-04 2.338E-04 1.735E-03
ETOT 4 -1.0610847339102 -2.916E-08 1.345E-10 2.241E-08 4.353E-05 1.691E-03
ETOT 5 -1.0610847339156 -5.376E-12 3.166E-14 5.578E-12 7.337E-07 1.691E-03
ETOT 6 -1.0610847339156 -6.661E-16 1.414E-17 4.303E-15 1.031E-08 1.691E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.031E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54757511E-03 sigma(3 2)= -7.59744065E-05
sigma(2 2)= -5.76978372E-03 sigma(3 1)= -8.21886585E-05
sigma(3 3)= -5.76978372E-03 sigma(2 1)= -8.21886585E-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: -6.661E-16, res2: 4.303E-15, residm: 1.414E-17, diffor: 1.031E-08, }
etotal : -1.06108473E+00
entropy : 0.00000000E+00
fermie : 2.58164115E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.54757511E-03, -8.21886585E-05, -8.21886585E-05, ]
- [ -8.21886585E-05, -5.76978372E-03, -7.59744065E-05, ]
- [ -8.21886585E-05, -7.59744065E-05, -5.76978372E-03, ]
pressure_GPa: 1.6757E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.4661E-01, 1.9937E-01, 1.9937E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.69058138E-03, -1.09007115E-03, -1.09007115E-03, ]
- [ -1.69058138E-03, 1.09007115E-03, 1.09007115E-03, ]
force_length_stats: {min: 2.28791950E-03, max: 2.28791950E-03, mean: 2.28791950E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42018510
2 2.00000 2.46330089
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.975E-19; max= 14.144E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.346609607411 0.199366375077 0.199366375077
rms dE/dt= 3.9628E-03; max dE/dt= 5.0717E-03; dE/dt below (all hartree)
1 -0.005071744082 0.003270213485 0.003270213485
2 0.005071744201 -0.003270213425 -0.003270213425
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.55025371356138 0.31650042554941 0.31650042554941
cartesian forces (hartree/bohr) at end:
1 0.00169058138062 -0.00109007115176 -0.00109007115176
2 -0.00169058138062 0.00109007115176 0.00109007115176
frms,max,avg= 1.3209309E-03 1.6905814E-03 -1.984E-11 -9.994E-12 -9.994E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.08693318258588 -0.05605370764993 -0.05605370764993
2 -0.08693318258588 0.05605370764993 0.05605370764993
frms,max,avg= 6.7924994E-02 8.6933183E-02 -1.020E-09 -5.139E-10 -5.139E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25816 Average Vxc (hartree)= -0.44941
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44654
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 : 1.39622683838607E+00
hartree : 1.05362367328860E-01
xc : -7.93572155156252E-01
Ewald energy : -1.02151476296574E+00
psp_core : 6.22030071870939E-03
local_psp : -7.53807322227236E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06108473391559E+00
total_energy_eV : -2.88735840025630E+01
band_energy : -1.84291332167267E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54757511E-03 sigma(3 2)= -7.59744065E-05
sigma(2 2)= -5.76978372E-03 sigma(3 1)= -8.21886585E-05
sigma(3 3)= -5.76978372E-03 sigma(2 1)= -8.21886585E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6757E+02 GPa]
- sigma(1 1)= -1.63215267E+02 sigma(3 2)= -2.23524383E+00
- sigma(2 2)= -1.69752869E+02 sigma(3 1)= -2.41807341E+00
- sigma(3 3)= -1.69752869E+02 sigma(2 1)= -2.41807341E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 6
--------------------------------------------------------------------------------
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 -1.0588623241036 -1.059E+00 2.901E-06 1.301E+00 1.142E-02 1.142E-02
ETOT 2 -1.0598571378779 -9.948E-04 9.630E-10 9.711E-03 6.648E-03 4.768E-03
ETOT 3 -1.0598606625366 -3.525E-06 1.103E-08 6.063E-05 2.291E-04 4.539E-03
ETOT 4 -1.0598606788688 -1.633E-08 1.388E-10 4.354E-08 2.139E-05 4.518E-03
ETOT 5 -1.0598606788815 -1.272E-11 7.176E-14 1.484E-11 7.324E-07 4.517E-03
ETOT 6 -1.0598606788815 -7.105E-15 4.906E-17 1.658E-14 1.444E-08 4.517E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.444E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.15671555E-03 sigma(3 2)= -2.75487298E-05
sigma(2 2)= -5.81417692E-03 sigma(3 1)= 6.17614129E-06
sigma(3 3)= -5.81417692E-03 sigma(2 1)= 6.17614129E-06
--- !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: -7.105E-15, res2: 1.658E-14, residm: 4.906E-17, diffor: 1.444E-08, }
etotal : -1.05986068E+00
entropy : 0.00000000E+00
fermie : 2.54989228E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.15671555E-03, 6.17614129E-06, 6.17614129E-06, ]
- [ 6.17614129E-06, -5.81417692E-03, -2.75487298E-05, ]
- [ 6.17614129E-06, -2.75487298E-05, -5.81417692E-03, ]
pressure_GPa: 1.6461E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.3377E-01, 1.3391E-01, 1.3391E-01, H]
cartesian_forces: # hartree/bohr
- [ 4.51711677E-03, -4.02704655E-04, -4.02704655E-04, ]
- [ -4.51711677E-03, 4.02704655E-04, 4.02704655E-04, ]
force_length_stats: {min: 4.55287668E-03, max: 4.55287668E-03, mean: 4.55287668E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47272129
2 2.00000 2.52249964
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.518E-18; max= 49.058E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.433771267277 0.133911407098 0.133911407098
rms dE/dt= 7.8858E-03; max dE/dt= 1.3551E-02; dE/dt below (all hartree)
1 -0.013551350294 0.001208113973 0.001208113973
2 0.013551350347 -0.001208113960 -0.001208113960
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.68862560515314 0.21258859381968 0.21258859381968
cartesian forces (hartree/bohr) at end:
1 0.00451711677355 -0.00040270465541 -0.00040270465541
2 -0.00451711677355 0.00040270465541 0.00040270465541
frms,max,avg= 2.6286046E-03 4.5171168E-03 -8.764E-12 -2.217E-12 -2.217E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.23227946417633 -0.02070790423829 -0.02070790423829
2 -0.23227946417633 0.02070790423829 0.02070790423829
frms,max,avg= 1.3516827E-01 2.3227946E-01 -4.506E-10 -1.140E-10 -1.140E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25499 Average Vxc (hartree)= -0.44954
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45095
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 : 1.38167511671445E+00
hartree : 1.01582845621625E-01
xc : -7.91029125291922E-01
Ewald energy : -1.01661936150676E+00
psp_core : 6.22030071870939E-03
local_psp : -7.41690455137588E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05986067888149E+00
total_energy_eV : -2.88402757711643E+01
band_energy : -1.90918634480745E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.15671555E-03 sigma(3 2)= -2.75487298E-05
sigma(2 2)= -5.81417692E-03 sigma(3 1)= 6.17614129E-06
sigma(3 3)= -5.81417692E-03 sigma(2 1)= 6.17614129E-06
-Cartesian components of stress tensor (GPa) [Pressure= 1.6461E+02 GPa]
- sigma(1 1)= -1.51715784E+02 sigma(3 2)= -8.10511478E-01
- sigma(2 2)= -1.71058962E+02 sigma(3 1)= 1.81708319E-01
- sigma(3 3)= -1.71058962E+02 sigma(2 1)= 1.81708319E-01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 6
--------------------------------------------------------------------------------
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 -1.0588626865168 -1.059E+00 2.938E-06 1.301E+00 1.141E-02 1.141E-02
ETOT 2 -1.0598571373647 -9.945E-04 9.698E-10 9.712E-03 6.638E-03 4.768E-03
ETOT 3 -1.0598606625526 -3.525E-06 1.100E-08 6.060E-05 2.294E-04 4.539E-03
ETOT 4 -1.0598606788695 -1.632E-08 1.385E-10 4.348E-08 2.138E-05 4.518E-03
ETOT 5 -1.0598606788822 -1.269E-11 7.152E-14 1.479E-11 7.320E-07 4.517E-03
ETOT 6 -1.0598606788822 -3.109E-15 4.840E-17 1.642E-14 1.444E-08 4.517E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.444E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.15671555E-03 sigma(3 2)= -2.75487301E-05
sigma(2 2)= -5.81417692E-03 sigma(3 1)= -6.17614049E-06
sigma(3 3)= -5.81417692E-03 sigma(2 1)= -6.17614049E-06
--- !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: -3.109E-15, res2: 1.642E-14, residm: 4.840E-17, diffor: 1.444E-08, }
etotal : -1.05986068E+00
entropy : 0.00000000E+00
fermie : 2.54989228E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.15671555E-03, -6.17614049E-06, -6.17614049E-06, ]
- [ -6.17614049E-06, -5.81417692E-03, -2.75487301E-05, ]
- [ -6.17614049E-06, -2.75487301E-05, -5.81417692E-03, ]
pressure_GPa: 1.6461E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.6623E-01, 1.3391E-01, 1.3391E-01, H]
cartesian_forces: # hartree/bohr
- [ -4.51711674E-03, -4.02704675E-04, -4.02704675E-04, ]
- [ 4.51711674E-03, 4.02704675E-04, 4.02704675E-04, ]
force_length_stats: {min: 4.55287665E-03, max: 4.55287665E-03, mean: 4.55287665E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47272129
2 2.00000 2.52249964
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.306E-18; max= 48.397E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.566228732786 0.133911407024 0.133911407024
rms dE/dt= 7.8858E-03; max dE/dt= 1.3551E-02; dE/dt below (all hartree)
1 0.013551350197 0.001208114034 0.001208114034
2 -0.013551350248 -0.001208114015 -0.001208114015
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.89890602071714 0.21258859370236 0.21258859370236
cartesian forces (hartree/bohr) at end:
1 -0.00451711674084 -0.00040270467491 -0.00040270467491
2 0.00451711674084 0.00040270467491 0.00040270467491
frms,max,avg= 2.6286046E-03 4.5171167E-03 8.583E-12 -3.124E-12 -3.124E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.23227946249416 -0.02070790524097 -0.02070790524097
2 0.23227946249416 0.02070790524097 0.02070790524097
frms,max,avg= 1.3516827E-01 2.3227946E-01 4.413E-10 -1.607E-10 -1.607E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25499 Average Vxc (hartree)= -0.44954
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45132
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 : 1.38167511679832E+00
hartree : 1.01582845655033E-01
xc : -7.91029125312177E-01
Ewald energy : -1.01661936141275E+00
psp_core : 6.22030071870939E-03
local_psp : -7.41690455329289E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05986067888215E+00
total_energy_eV : -2.88402757711825E+01
band_energy : -1.90918634506270E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.15671555E-03 sigma(3 2)= -2.75487301E-05
sigma(2 2)= -5.81417692E-03 sigma(3 1)= -6.17614049E-06
sigma(3 3)= -5.81417692E-03 sigma(2 1)= -6.17614049E-06
-Cartesian components of stress tensor (GPa) [Pressure= 1.6461E+02 GPa]
- sigma(1 1)= -1.51715784E+02 sigma(3 2)= -8.10511486E-01
- sigma(2 2)= -1.71058962E+02 sigma(3 1)= -1.81708296E-01
- sigma(3 3)= -1.71058962E+02 sigma(2 1)= -1.81708296E-01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 6
--------------------------------------------------------------------------------
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 -1.0595282464936 -1.060E+00 9.376E-07 1.747E+00 8.764E-03 8.764E-03
ETOT 2 -1.0610827103957 -1.554E-03 1.119E-09 7.784E-03 6.796E-03 1.968E-03
ETOT 3 -1.0610847047656 -1.994E-06 8.536E-09 1.004E-04 2.340E-04 1.735E-03
ETOT 4 -1.0610847339100 -2.914E-08 1.344E-10 2.239E-08 4.352E-05 1.691E-03
ETOT 5 -1.0610847339154 -5.370E-12 3.151E-14 5.579E-12 7.333E-07 1.691E-03
ETOT 6 -1.0610847339154 -2.887E-15 1.426E-17 4.298E-15 1.032E-08 1.691E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.032E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54757511E-03 sigma(3 2)= -7.59744066E-05
sigma(2 2)= -5.76978372E-03 sigma(3 1)= 8.21886587E-05
sigma(3 3)= -5.76978372E-03 sigma(2 1)= 8.21886587E-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: -2.887E-15, res2: 4.298E-15, residm: 1.426E-17, diffor: 1.032E-08, }
etotal : -1.06108473E+00
entropy : 0.00000000E+00
fermie : 2.58164115E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.54757511E-03, 8.21886587E-05, 8.21886587E-05, ]
- [ 8.21886587E-05, -5.76978372E-03, -7.59744066E-05, ]
- [ 8.21886587E-05, -7.59744066E-05, -5.76978372E-03, ]
pressure_GPa: 1.6757E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.5339E-01, 1.9937E-01, 1.9937E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.69058138E-03, -1.09007115E-03, -1.09007115E-03, ]
- [ 1.69058138E-03, 1.09007115E-03, 1.09007115E-03, ]
force_length_stats: {min: 2.28791950E-03, max: 2.28791950E-03, mean: 2.28791950E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42018510
2 2.00000 2.46330089
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.997E-19; max= 14.259E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.653390392571 0.199366375065 0.199366375065
rms dE/dt= 3.9628E-03; max dE/dt= 5.0717E-03; dE/dt below (all hartree)
1 0.005071744075 0.003270213494 0.003270213494
2 -0.005071744196 -0.003270213426 -0.003270213426
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.03727791218142 0.31650042553065 0.31650042553065
cartesian forces (hartree/bohr) at end:
1 -0.00169058137836 -0.00109007115335 -0.00109007115335
2 0.00169058137836 0.00109007115335 0.00109007115335
frms,max,avg= 1.3209309E-03 1.6905814E-03 2.014E-11 -1.140E-11 -1.140E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.08693318246985 -0.05605370773178 -0.05605370773178
2 0.08693318246985 0.05605370773178 0.05605370773178
frms,max,avg= 6.7924994E-02 8.6933182E-02 1.036E-09 -5.861E-10 -5.861E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25816 Average Vxc (hartree)= -0.44941
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44743
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 : 1.39622683837239E+00
hartree : 1.05362367324493E-01
xc : -7.93572155153461E-01
Ewald energy : -1.02151476296528E+00
psp_core : 6.22030071870939E-03
local_psp : -7.53807322212263E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06108473391542E+00
total_energy_eV : -2.88735840025583E+01
band_energy : -1.84291332129943E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54757511E-03 sigma(3 2)= -7.59744066E-05
sigma(2 2)= -5.76978372E-03 sigma(3 1)= 8.21886587E-05
sigma(3 3)= -5.76978372E-03 sigma(2 1)= 8.21886587E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6757E+02 GPa]
- sigma(1 1)= -1.63215267E+02 sigma(3 2)= -2.23524384E+00
- sigma(2 2)= -1.69752869E+02 sigma(3 1)= 2.41807342E+00
- sigma(3 3)= -1.69752869E+02 sigma(2 1)= 2.41807342E+00
================================================================================
At time step 10
NUDGED ELASTIC BAND has reached energy convergence
with Average[Abs(Etotal(t)-Etotal(t-dt))]= 8.389E-06<tolimg= 1.000E-05
================================================================================
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
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/ 6
--------------------------------------------------------------------------------
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: 2, 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: 2, 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: 2, 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/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0567669633207 -1.057E+00 1.469E-06 1.044E+00 2.489E-02 2.489E-02
ETOT 2 -1.0576516456946 -8.847E-04 7.880E-10 5.032E-03 3.204E-03 2.168E-02
ETOT 3 -1.0576533420073 -1.696E-06 8.307E-09 3.994E-05 1.573E-04 2.153E-02
ETOT 4 -1.0576533531458 -1.114E-08 7.527E-11 1.022E-08 1.945E-05 2.151E-02
ETOT 5 -1.0576533531484 -2.541E-12 9.012E-15 2.669E-12 6.029E-07 2.151E-02
ETOT 6 -1.0576533531484 -4.441E-15 1.159E-17 1.602E-15 6.185E-09 2.151E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.185E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.52252090E-03 sigma(3 2)= 3.37475723E-04
sigma(2 2)= -5.33044383E-03 sigma(3 1)= 4.04072157E-04
sigma(3 3)= -5.33044383E-03 sigma(2 1)= 4.04072157E-04
--- !ResultsGS
iteration_state: {dtset: 2, 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: -4.441E-15, res2: 1.602E-15, residm: 1.159E-17, diffor: 6.185E-09, }
etotal : -1.05765335E+00
entropy : 0.00000000E+00
fermie : 2.97445024E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.52252090E-03, 4.04072157E-04, 4.04072157E-04, ]
- [ 4.04072157E-04, -5.33044383E-03, 3.37475723E-04, ]
- [ 4.04072157E-04, 3.37475723E-04, -5.33044383E-03, ]
pressure_GPa: 1.4890E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.5338E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ 2.15075654E-02, 1.73840832E-02, 1.73840832E-02, ]
- [ -2.15075654E-02, -1.73840832E-02, -1.73840832E-02, ]
force_length_stats: {min: 3.26647832E-02, max: 3.26647832E-02, mean: 3.26647832E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39851075
2 2.00000 2.42359944
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.267E-19; max= 11.589E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.353382200000 0.255637000000 0.255637000000
rms dE/dt= 5.6577E-02; max dE/dt= 6.4523E-02; dE/dt below (all hartree)
1 -0.064522696091 -0.052152249460 -0.052152249460
2 0.064522696209 0.052152249465 0.052152249465
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.56100541848418 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 0.02150756538336 0.01738408315409 0.01738408315409
2 -0.02150756538336 -0.01738408315409 -0.01738408315409
frms,max,avg= 1.8859021E-02 2.1507565E-02 -1.977E-11 -8.768E-13 -8.768E-13 h/b
cartesian forces (eV/Angstrom) at end:
1 1.10596338625382 0.89392542248830 0.89392542248830
2 -1.10596338625382 -0.89392542248830 -0.89392542248830
frms,max,avg= 9.6976979E-01 1.1059634E+00 -1.017E-09 -4.509E-11 -4.509E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.29745 Average Vxc (hartree)= -0.45435
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43536
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 1, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.32668004160786E+00
hartree : 7.70496124912696E-02
xc : -7.76373752375019E-01
Ewald energy : -1.08797538150788E+00
psp_core : 6.22030071870939E-03
local_psp : -6.03254174083316E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05765335314837E+00
total_energy_eV : -2.87802113833365E+01
band_energy : -1.37188143612537E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.52252090E-03 sigma(3 2)= 3.37475723E-04
sigma(2 2)= -5.33044383E-03 sigma(3 1)= 4.04072157E-04
sigma(3 3)= -5.33044383E-03 sigma(2 1)= 4.04072157E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4890E+02 GPa]
- sigma(1 1)= -1.33057136E+02 sigma(3 2)= 9.92887689E+00
- sigma(2 2)= -1.56827046E+02 sigma(3 1)= 1.18882113E+01
- sigma(3 3)= -1.56827046E+02 sigma(2 1)= 1.18882113E+01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0516064804959 -1.052E+00 3.135E-06 5.455E-01 1.803E-02 1.803E-02
ETOT 2 -1.0519901513502 -3.837E-04 1.466E-10 4.365E-03 1.440E-03 1.856E-02
ETOT 3 -1.0519922273186 -2.076E-06 1.145E-08 1.012E-05 8.822E-05 1.861E-02
ETOT 4 -1.0519922299229 -2.604E-09 2.222E-11 6.312E-09 3.944E-06 1.861E-02
ETOT 5 -1.0519922299248 -1.839E-12 1.162E-14 2.316E-12 4.999E-07 1.860E-02
ETOT 6 -1.0519922299248 -4.441E-16 5.974E-18 3.005E-15 7.721E-09 1.860E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 7.721E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.58269192E-03 sigma(3 2)= 3.50237965E-04
sigma(2 2)= -5.41809824E-03 sigma(3 1)= 2.29985972E-04
sigma(3 3)= -5.41809824E-03 sigma(2 1)= 2.29985972E-04
--- !ResultsGS
iteration_state: {dtset: 2, 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: -4.441E-16, res2: 3.005E-15, residm: 5.974E-18, diffor: 7.721E-09, }
etotal : -1.05199223E+00
entropy : 0.00000000E+00
fermie : 3.16287680E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.58269192E-03, 2.29985972E-04, 2.29985972E-04, ]
- [ 2.29985972E-04, -5.41809824E-03, 3.50237965E-04, ]
- [ 2.29985972E-04, 3.50237965E-04, -5.41809824E-03, ]
pressure_GPa: 1.4141E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.5113E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.23400721E-02, 1.86046848E-02, 1.86046848E-02, ]
- [ -1.23400721E-02, -1.86046848E-02, -1.86046848E-02, ]
force_length_stats: {min: 2.90610731E-02, max: 2.90610731E-02, mean: 2.90610731E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39968513
2 2.00000 2.43087627
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.927E-19; max= 59.743E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.451127400000 0.255637000000 0.255637000000
rms dE/dt= 5.0335E-02; max dE/dt= 5.5814E-02; dE/dt below (all hartree)
1 -0.037020216219 -0.055814054434 -0.055814054434
2 0.037020216215 0.055814054435 0.055814054435
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.71617901475139 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 0.01234007207231 0.01860468481145 0.01860468481145
2 -0.01234007207231 -0.01860468481145 -0.01860468481145
frms,max,avg= 1.6778418E-02 1.8604685E-02 5.796E-13 -1.300E-13 -1.300E-13 h/b
cartesian forces (eV/Angstrom) at end:
1 0.63455196589909 0.95669127804603 0.95669127804603
2 -0.63455196589909 -0.95669127804603 -0.95669127804603
frms,max,avg= 8.6278089E-01 9.5669128E-01 2.980E-11 -6.685E-12 -6.685E-12 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.31629 Average Vxc (hartree)= -0.45753
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43095
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 1, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.28169939424061E+00
hartree : 5.85257311898076E-02
xc : -7.64948732287524E-01
Ewald energy : -1.12223048054044E+00
psp_core : 6.22030071870939E-03
local_psp : -5.11258443245938E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05199222992477E+00
total_energy_eV : -2.86261643862204E+01
band_energy : -1.12125686571618E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.58269192E-03 sigma(3 2)= 3.50237965E-04
sigma(2 2)= -5.41809824E-03 sigma(3 1)= 2.29985972E-04
sigma(3 3)= -5.41809824E-03 sigma(2 1)= 2.29985972E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4141E+02 GPa]
- sigma(1 1)= -1.05406418E+02 sigma(3 2)= 1.03043550E+01
- sigma(2 2)= -1.59405927E+02 sigma(3 1)= 6.76641976E+00
- sigma(3 3)= -1.59405927E+02 sigma(2 1)= 6.76641976E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0516066118295 -1.052E+00 2.419E-06 5.455E-01 1.803E-02 1.803E-02
ETOT 2 -1.0519901507641 -3.835E-04 1.468E-10 4.366E-03 1.429E-03 1.856E-02
ETOT 3 -1.0519922273203 -2.077E-06 1.145E-08 1.012E-05 8.830E-05 1.861E-02
ETOT 4 -1.0519922299229 -2.603E-09 2.224E-11 6.291E-09 3.941E-06 1.861E-02
ETOT 5 -1.0519922299248 -1.837E-12 1.161E-14 2.310E-12 4.997E-07 1.860E-02
ETOT 6 -1.0519922299248 -1.332E-15 6.027E-18 3.041E-15 7.661E-09 1.860E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 7.661E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.58269192E-03 sigma(3 2)= 3.50237965E-04
sigma(2 2)= -5.41809824E-03 sigma(3 1)= -2.29985972E-04
sigma(3 3)= -5.41809824E-03 sigma(2 1)= -2.29985972E-04
--- !ResultsGS
iteration_state: {dtset: 2, 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: -1.332E-15, res2: 3.041E-15, residm: 6.027E-18, diffor: 7.661E-09, }
etotal : -1.05199223E+00
entropy : 0.00000000E+00
fermie : 3.16287680E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.58269192E-03, -2.29985972E-04, -2.29985972E-04, ]
- [ -2.29985972E-04, -5.41809824E-03, 3.50237965E-04, ]
- [ -2.29985972E-04, 3.50237965E-04, -5.41809824E-03, ]
pressure_GPa: 1.4141E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.4887E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.23400721E-02, 1.86046848E-02, 1.86046848E-02, ]
- [ 1.23400721E-02, -1.86046848E-02, -1.86046848E-02, ]
force_length_stats: {min: 2.90610732E-02, max: 2.90610732E-02, mean: 2.90610732E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39968513
2 2.00000 2.43087627
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.621E-19; max= 60.267E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.548872600000 0.255637000000 0.255637000000
rms dE/dt= 5.0335E-02; max dE/dt= 5.5814E-02; dE/dt below (all hartree)
1 0.037020216238 -0.055814054461 -0.055814054461
2 -0.037020216214 0.055814054433 0.055814054433
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.87135261101861 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 -0.01234007207543 0.01860468481556 0.01860468481556
2 0.01234007207543 -0.01860468481556 -0.01860468481556
frms,max,avg= 1.6778418E-02 1.8604685E-02 -4.040E-12 4.687E-12 4.687E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.63455196605913 0.95669127825694 0.95669127825694
2 0.63455196605913 -0.95669127825694 -0.95669127825694
frms,max,avg= 8.6278089E-01 9.5669128E-01 -2.077E-10 2.410E-10 2.410E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.31629 Average Vxc (hartree)= -0.45753
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43128
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 1, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.28169939424912E+00
hartree : 5.85257311919909E-02
xc : -7.64948732289045E-01
Ewald energy : -1.12223048054044E+00
psp_core : 6.22030071870939E-03
local_psp : -5.11258443255105E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05199222992477E+00
total_energy_eV : -2.86261643862204E+01
band_energy : -1.12125686592313E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.58269192E-03 sigma(3 2)= 3.50237965E-04
sigma(2 2)= -5.41809824E-03 sigma(3 1)= -2.29985972E-04
sigma(3 3)= -5.41809824E-03 sigma(2 1)= -2.29985972E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4141E+02 GPa]
- sigma(1 1)= -1.05406418E+02 sigma(3 2)= 1.03043550E+01
- sigma(2 2)= -1.59405927E+02 sigma(3 1)= -6.76641976E+00
- sigma(3 3)= -1.59405927E+02 sigma(2 1)= -6.76641976E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0567674730061 -1.057E+00 1.007E-06 1.044E+00 2.488E-02 2.488E-02
ETOT 2 -1.0576516439262 -8.842E-04 7.854E-10 5.035E-03 3.194E-03 2.168E-02
ETOT 3 -1.0576533420181 -1.698E-06 8.315E-09 3.991E-05 1.574E-04 2.153E-02
ETOT 4 -1.0576533531458 -1.113E-08 7.530E-11 1.021E-08 1.943E-05 2.151E-02
ETOT 5 -1.0576533531484 -2.534E-12 8.950E-15 2.659E-12 6.031E-07 2.151E-02
ETOT 6 -1.0576533531484 -3.775E-15 1.154E-17 1.552E-15 6.162E-09 2.151E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.162E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.52252090E-03 sigma(3 2)= 3.37475723E-04
sigma(2 2)= -5.33044383E-03 sigma(3 1)= -4.04072157E-04
sigma(3 3)= -5.33044383E-03 sigma(2 1)= -4.04072157E-04
--- !ResultsGS
iteration_state: {dtset: 2, 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: -3.775E-15, res2: 1.552E-15, residm: 1.154E-17, diffor: 6.162E-09, }
etotal : -1.05765335E+00
entropy : 0.00000000E+00
fermie : 2.97445024E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.52252090E-03, -4.04072157E-04, -4.04072157E-04, ]
- [ -4.04072157E-04, -5.33044383E-03, 3.37475723E-04, ]
- [ -4.04072157E-04, 3.37475723E-04, -5.33044383E-03, ]
pressure_GPa: 1.4890E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.4662E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.15075654E-02, 1.73840832E-02, 1.73840832E-02, ]
- [ 2.15075654E-02, -1.73840832E-02, -1.73840832E-02, ]
force_length_stats: {min: 3.26647832E-02, max: 3.26647832E-02, mean: 3.26647832E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39851075
2 2.00000 2.42359944
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.175E-19; max= 11.543E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.646617800000 0.255637000000 0.255637000000
rms dE/dt= 5.6577E-02; max dE/dt= 6.4523E-02; dE/dt below (all hartree)
1 0.064522696134 -0.052152249473 -0.052152249473
2 -0.064522696223 0.052152249450 0.052152249450
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.02652620728582 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 -0.02150756539294 0.01738408315374 0.01738408315374
2 0.02150756539294 -0.01738408315374 -0.01738408315374
frms,max,avg= 1.8859021E-02 2.1507565E-02 1.480E-11 3.829E-12 3.829E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -1.10596338674641 0.89392542247047 0.89392542247047
2 1.10596338674641 -0.89392542247047 -0.89392542247047
frms,max,avg= 9.6976979E-01 1.1059634E+00 7.608E-10 1.969E-10 1.969E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.29745 Average Vxc (hartree)= -0.45435
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43621
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 1, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.32668004161617E+00
hartree : 7.70496124941920E-02
xc : -7.76373752376889E-01
Ewald energy : -1.08797538150788E+00
psp_core : 6.22030071870939E-03
local_psp : -6.03254174092675E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05765335314837E+00
total_energy_eV : -2.87802113833364E+01
band_energy : -1.37188143632668E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.52252090E-03 sigma(3 2)= 3.37475723E-04
sigma(2 2)= -5.33044383E-03 sigma(3 1)= -4.04072157E-04
sigma(3 3)= -5.33044383E-03 sigma(2 1)= -4.04072157E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4890E+02 GPa]
- sigma(1 1)= -1.33057136E+02 sigma(3 2)= 9.92887689E+00
- sigma(2 2)= -1.56827046E+02 sigma(3 1)= -1.18882113E+01
- sigma(3 3)= -1.56827046E+02 sigma(2 1)= -1.18882113E+01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 6/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0597991460615 -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: 2, 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: 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: 2, timimage: 1, image: 6, }
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/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0589236099811 -1.059E+00 1.274E-06 1.345E+00 2.077E-02 2.077E-02
ETOT 2 -1.0600898182988 -1.166E-03 1.030E-09 6.269E-03 4.882E-03 1.589E-02
ETOT 3 -1.0600916596211 -1.841E-06 7.538E-09 6.351E-05 2.050E-04 1.568E-02
ETOT 4 -1.0600916776952 -1.807E-08 7.749E-11 1.551E-08 3.007E-05 1.565E-02
ETOT 5 -1.0600916776991 -3.844E-12 1.398E-14 3.937E-12 6.611E-07 1.565E-02
ETOT 6 -1.0600916776990 5.107E-15 6.640E-18 2.472E-15 8.327E-09 1.565E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 8.327E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.84335458E-03 sigma(3 2)= 1.61902412E-04
sigma(2 2)= -5.56458708E-03 sigma(3 1)= 2.35251709E-04
sigma(3 3)= -5.56458708E-03 sigma(2 1)= 2.35251709E-04
--- !ResultsGS
iteration_state: {dtset: 2, 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: 5.107E-15, res2: 2.472E-15, residm: 6.640E-18, diffor: 8.327E-09, }
etotal : -1.06009168E+00
entropy : 0.00000000E+00
fermie : 2.79391901E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.84335458E-03, 2.35251709E-04, 2.35251709E-04, ]
- [ 2.35251709E-04, -5.56458708E-03, 1.61902412E-04, ]
- [ 2.35251709E-04, 1.61902412E-04, -5.56458708E-03, ]
pressure_GPa: 1.5664E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.5338E-01, 2.2666E-01, 2.2666E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.56512775E-02, 1.01670165E-02, 1.01670165E-02, ]
- [ -1.56512775E-02, -1.01670165E-02, -1.01670165E-02, ]
force_length_stats: {min: 2.12532101E-02, max: 2.12532101E-02, mean: 2.12532101E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41219053
2 2.00000 2.46264254
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.177E-19; max= 66.401E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.353382200000 0.226663528077 0.226663528077
rms dE/dt= 3.6812E-02; max dE/dt= 4.6954E-02; dE/dt below (all hartree)
1 -0.046953832500 -0.030501049570 -0.030501049570
2 0.046953832650 0.030501049684 0.030501049684
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.56100541848418 0.35983551923009 0.35983551923009
cartesian forces (hartree/bohr) at end:
1 0.01565127752504 0.01016701654235 0.01016701654235
2 -0.01565127752504 -0.01016701654235 -0.01016701654235
frms,max,avg= 1.2270547E-02 1.5651278E-02 -2.488E-11 -1.906E-11 -1.906E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.80482098193154 0.52280896711714 0.52280896711714
2 -0.80482098193154 -0.52280896711714 -0.52280896711714
frms,max,avg= 6.3097682E-01 8.0482098E-01 -1.280E-09 -9.803E-10 -9.803E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.27939 Average Vxc (hartree)= -0.45202
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44049
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 2, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.35813488353209E+00
hartree : 9.01560939506233E-02
xc : -7.84335307000930E-01
Ewald energy : -1.05803746550084E+00
psp_core : 6.22030071870939E-03
local_psp : -6.72230183398696E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06009167769905E+00
total_energy_eV : -2.88465615686601E+01
band_energy : -1.59014519727219E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.84335458E-03 sigma(3 2)= 1.61902412E-04
sigma(2 2)= -5.56458708E-03 sigma(3 1)= 2.35251709E-04
sigma(3 3)= -5.56458708E-03 sigma(2 1)= 2.35251709E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5664E+02 GPa]
- sigma(1 1)= -1.42496387E+02 sigma(3 2)= 4.76333261E+00
- sigma(2 2)= -1.63715777E+02 sigma(3 1)= 6.92134307E+00
- sigma(3 3)= -1.63715777E+02 sigma(2 1)= 6.92134307E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0546518259139 -1.055E+00 2.953E-06 6.907E-01 1.484E-02 1.484E-02
ETOT 2 -1.0551403812418 -4.886E-04 2.460E-10 5.604E-03 2.186E-03 1.501E-02
ETOT 3 -1.0551428897342 -2.508E-06 1.134E-08 1.572E-05 1.196E-04 1.506E-02
ETOT 4 -1.0551428936185 -3.884E-09 4.096E-11 1.091E-08 5.706E-06 1.506E-02
ETOT 5 -1.0551428936214 -2.950E-12 2.150E-14 3.762E-12 5.790E-07 1.506E-02
ETOT 6 -1.0551428936214 1.332E-15 5.500E-18 2.154E-15 1.150E-08 1.506E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.150E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.69731286E-03 sigma(3 2)= 2.62596329E-04
sigma(2 2)= -5.61255302E-03 sigma(3 1)= 2.14780152E-04
sigma(3 3)= -5.61255302E-03 sigma(2 1)= 2.14780152E-04
--- !ResultsGS
iteration_state: {dtset: 2, 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: 2.154E-15, residm: 5.500E-18, diffor: 1.150E-08, }
etotal : -1.05514289E+00
entropy : 0.00000000E+00
fermie : 3.02082916E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.69731286E-03, 2.14780152E-04, 2.14780152E-04, ]
- [ 2.14780152E-04, -5.61255302E-03, 2.62596329E-04, ]
- [ 2.14780152E-04, 2.62596329E-04, -5.61255302E-03, ]
pressure_GPa: 1.4634E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.5113E-01, 2.2463E-01, 2.2463E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.25239942E-02, 1.50552797E-02, 1.50552797E-02, ]
- [ -1.25239942E-02, -1.50552797E-02, -1.50552797E-02, ]
force_length_stats: {min: 2.47016867E-02, max: 2.47016867E-02, mean: 2.47016867E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42516337
2 2.00000 2.47030680
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.978E-19; max= 54.998E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.451127400000 0.224629191981 0.224629191981
rms dE/dt= 4.2785E-02; max dE/dt= 4.5166E-02; dE/dt below (all hartree)
1 -0.037571982492 -0.045165839122 -0.045165839122
2 0.037571982531 0.045165839261 0.045165839261
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.71617901475139 0.35660594634085 0.35660594634085
cartesian forces (hartree/bohr) at end:
1 0.01252399417045 0.01505527973053 0.01505527973053
2 -0.01252399417045 -0.01505527973053 -0.01505527973053
frms,max,avg= 1.4261525E-02 1.5055280E-02 -6.408E-12 -2.317E-11 -2.317E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.64400961965209 0.77417354567971 0.77417354567971
2 -0.64400961965209 -0.77417354567971 -0.77417354567971
frms,max,avg= 7.3335706E-01 7.7417355E-01 -3.295E-10 -1.192E-09 -1.192E-09 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.30208 Average Vxc (hartree)= -0.45556
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43546
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 2, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.30416313815810E+00
hartree : 6.88273393958815E-02
xc : -7.71176401980175E-01
Ewald energy : -1.09858535388519E+00
psp_core : 6.22030071870939E-03
local_psp : -5.64591916028754E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05514289362143E+00
total_energy_eV : -2.87118983054839E+01
band_energy : -1.30617706150236E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.69731286E-03 sigma(3 2)= 2.62596329E-04
sigma(2 2)= -5.61255302E-03 sigma(3 1)= 2.14780152E-04
sigma(3 3)= -5.61255302E-03 sigma(2 1)= 2.14780152E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4634E+02 GPa]
- sigma(1 1)= -1.08778682E+02 sigma(3 2)= 7.72584944E+00
- sigma(2 2)= -1.65126983E+02 sigma(3 1)= 6.31904918E+00
- sigma(3 3)= -1.65126983E+02 sigma(2 1)= 6.31904918E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0546519918185 -1.055E+00 2.434E-06 6.906E-01 1.482E-02 1.482E-02
ETOT 2 -1.0551403807028 -4.884E-04 2.445E-10 5.605E-03 2.173E-03 1.501E-02
ETOT 3 -1.0551428897384 -2.509E-06 1.134E-08 1.571E-05 1.197E-04 1.506E-02
ETOT 4 -1.0551428936191 -3.881E-09 4.104E-11 1.087E-08 5.705E-06 1.506E-02
ETOT 5 -1.0551428936221 -2.944E-12 2.146E-14 3.743E-12 5.789E-07 1.506E-02
ETOT 6 -1.0551428936220 1.554E-15 5.504E-18 2.175E-15 1.144E-08 1.506E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.144E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.69731286E-03 sigma(3 2)= 2.62596329E-04
sigma(2 2)= -5.61255302E-03 sigma(3 1)= -2.14780152E-04
sigma(3 3)= -5.61255302E-03 sigma(2 1)= -2.14780152E-04
--- !ResultsGS
iteration_state: {dtset: 2, 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: 1.554E-15, res2: 2.175E-15, residm: 5.504E-18, diffor: 1.144E-08, }
etotal : -1.05514289E+00
entropy : 0.00000000E+00
fermie : 3.02082916E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.69731286E-03, -2.14780152E-04, -2.14780152E-04, ]
- [ -2.14780152E-04, -5.61255302E-03, 2.62596329E-04, ]
- [ -2.14780152E-04, 2.62596329E-04, -5.61255302E-03, ]
pressure_GPa: 1.4634E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.4887E-01, 2.2463E-01, 2.2463E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.25239942E-02, 1.50552797E-02, 1.50552797E-02, ]
- [ 1.25239942E-02, -1.50552797E-02, -1.50552797E-02, ]
force_length_stats: {min: 2.47016867E-02, max: 2.47016867E-02, mean: 2.47016867E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42516337
2 2.00000 2.47030680
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.940E-19; max= 55.042E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.548872600000 0.224629191974 0.224629191974
rms dE/dt= 4.2785E-02; max dE/dt= 4.5166E-02; dE/dt below (all hartree)
1 0.037571982489 -0.045165839132 -0.045165839132
2 -0.037571982494 0.045165839240 0.045165839240
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.87135261101861 0.35660594633000 0.35660594633000
cartesian forces (hartree/bohr) at end:
1 -0.01252399416378 0.01505527972875 0.01505527972875
2 0.01252399416378 -0.01505527972875 -0.01505527972875
frms,max,avg= 1.4261525E-02 1.5055280E-02 8.997E-13 -1.796E-11 -1.796E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.64400961930896 0.77417354558845 0.77417354558845
2 0.64400961930896 -0.77417354558845 -0.77417354558845
frms,max,avg= 7.3335706E-01 7.7417355E-01 4.626E-11 -9.238E-10 -9.238E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.30208 Average Vxc (hartree)= -0.45556
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43580
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 2, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.30416313816899E+00
hartree : 6.88273394001440E-02
xc : -7.71176401982848E-01
Ewald energy : -1.09858535387977E+00
psp_core : 6.22030071870939E-03
local_psp : -5.64591916047274E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05514289362205E+00
total_energy_eV : -2.87118983055007E+01
band_energy : -1.30617706181945E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.69731286E-03 sigma(3 2)= 2.62596329E-04
sigma(2 2)= -5.61255302E-03 sigma(3 1)= -2.14780152E-04
sigma(3 3)= -5.61255302E-03 sigma(2 1)= -2.14780152E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4634E+02 GPa]
- sigma(1 1)= -1.08778682E+02 sigma(3 2)= 7.72584944E+00
- sigma(2 2)= -1.65126983E+02 sigma(3 1)= -6.31904919E+00
- sigma(3 3)= -1.65126983E+02 sigma(2 1)= -6.31904919E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0589241637894 -1.059E+00 1.038E-06 1.345E+00 2.076E-02 2.076E-02
ETOT 2 -1.0600898168502 -1.166E-03 1.030E-09 6.272E-03 4.874E-03 1.589E-02
ETOT 3 -1.0600916596348 -1.843E-06 7.532E-09 6.348E-05 2.051E-04 1.568E-02
ETOT 4 -1.0600916776952 -1.806E-08 7.739E-11 1.550E-08 3.006E-05 1.565E-02
ETOT 5 -1.0600916776990 -3.839E-12 1.398E-14 3.931E-12 6.611E-07 1.565E-02
ETOT 6 -1.0600916776990 4.441E-16 6.613E-18 2.440E-15 8.321E-09 1.565E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 8.321E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.84335458E-03 sigma(3 2)= 1.61902412E-04
sigma(2 2)= -5.56458708E-03 sigma(3 1)= -2.35251709E-04
sigma(3 3)= -5.56458708E-03 sigma(2 1)= -2.35251709E-04
--- !ResultsGS
iteration_state: {dtset: 2, 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: 4.441E-16, res2: 2.440E-15, residm: 6.613E-18, diffor: 8.321E-09, }
etotal : -1.06009168E+00
entropy : 0.00000000E+00
fermie : 2.79391901E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.84335458E-03, -2.35251709E-04, -2.35251709E-04, ]
- [ -2.35251709E-04, -5.56458708E-03, 1.61902412E-04, ]
- [ -2.35251709E-04, 1.61902412E-04, -5.56458708E-03, ]
pressure_GPa: 1.5664E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.4662E-01, 2.2666E-01, 2.2666E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.56512775E-02, 1.01670165E-02, 1.01670165E-02, ]
- [ 1.56512775E-02, -1.01670165E-02, -1.01670165E-02, ]
force_length_stats: {min: 2.12532101E-02, max: 2.12532101E-02, mean: 2.12532101E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41219053
2 2.00000 2.46264254
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.859E-19; max= 66.134E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.646617800000 0.226663528077 0.226663528077
rms dE/dt= 3.6812E-02; max dE/dt= 4.6954E-02; dE/dt below (all hartree)
1 0.046953832521 -0.030501049579 -0.030501049579
2 -0.046953832650 0.030501049675 0.030501049675
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.02652620728582 0.35983551923100 0.35983551923100
cartesian forces (hartree/bohr) at end:
1 -0.01565127752842 0.01016701654233 0.01016701654233
2 0.01565127752842 -0.01016701654233 -0.01016701654233
frms,max,avg= 1.2270547E-02 1.5651278E-02 2.145E-11 -1.602E-11 -1.602E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.80482098210522 0.52280896711600 0.52280896711600
2 0.80482098210522 -0.52280896711600 -0.52280896711600
frms,max,avg= 6.3097682E-01 8.0482098E-01 1.103E-09 -8.240E-10 -8.240E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.27939 Average Vxc (hartree)= -0.45202
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44137
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 2, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.35813488352686E+00
hartree : 9.01560939489020E-02
xc : -7.84335306999826E-01
Ewald energy : -1.05803746550147E+00
psp_core : 6.22030071870939E-03
local_psp : -6.72230183392185E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06009167769901E+00
total_energy_eV : -2.88465615686590E+01
band_energy : -1.59014519714820E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.84335458E-03 sigma(3 2)= 1.61902412E-04
sigma(2 2)= -5.56458708E-03 sigma(3 1)= -2.35251709E-04
sigma(3 3)= -5.56458708E-03 sigma(2 1)= -2.35251709E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5664E+02 GPa]
- sigma(1 1)= -1.42496387E+02 sigma(3 2)= 4.76333261E+00
- sigma(2 2)= -1.63715777E+02 sigma(3 1)= -6.92134306E+00
- sigma(3 3)= -1.63715777E+02 sigma(2 1)= -6.92134306E+00
------------------------------------------------------------
NUDGED ELASTIC BAND:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 2.794E-03 Hartree
Moving images of the cell...
================================================================================
NUDGED ELASTIC BAND (IMPROVED TANGENT + STEEPEST-DESCENT) - TIME STEP 3
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0595478549113 -1.060E+00 1.143E-06 1.577E+00 1.474E-02 1.474E-02
ETOT 2 -1.0609358390954 -1.388E-03 1.108E-09 7.169E-03 6.038E-03 8.700E-03
ETOT 3 -1.0609377749253 -1.936E-06 8.357E-09 8.422E-05 2.258E-04 8.474E-03
ETOT 4 -1.0609377992506 -2.433E-08 1.100E-10 1.949E-08 3.843E-05 8.436E-03
ETOT 5 -1.0609377992554 -4.765E-12 2.087E-14 5.107E-12 6.952E-07 8.436E-03
ETOT 6 -1.0609377992554 -4.441E-15 1.843E-17 3.695E-15 1.044E-08 8.436E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.044E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.21915817E-03 sigma(3 2)= 2.30811450E-05
sigma(2 2)= -5.69436005E-03 sigma(3 1)= 6.23236683E-05
sigma(3 3)= -5.69436005E-03 sigma(2 1)= 6.23236683E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: -4.441E-15, res2: 3.695E-15, residm: 1.843E-17, diffor: 1.044E-08, }
etotal : -1.06093780E+00
entropy : 0.00000000E+00
fermie : 2.66709183E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.21915817E-03, 6.23236683E-05, 6.23236683E-05, ]
- [ 6.23236683E-05, -5.69436005E-03, 2.30811450E-05, ]
- [ 6.23236683E-05, 2.30811450E-05, -5.69436005E-03, ]
pressure_GPa: 1.6287E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.5061E-01, 2.0923E-01, 2.0923E-01, H]
cartesian_forces: # hartree/bohr
- [ 8.43569972E-03, 3.81879082E-03, 3.81879082E-03, ]
- [ -8.43569972E-03, -3.81879082E-03, -3.81879082E-03, ]
force_length_stats: {min: 1.00163544E-02, max: 1.00163544E-02, mean: 1.00163544E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41818613
2 2.00000 2.46890061
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.347E-19; max= 18.431E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.350606140726 0.209233370183 0.209233370183
rms dE/dt= 1.7349E-02; max dE/dt= 2.5307E-02; dE/dt below (all hartree)
1 -0.025307099090 -0.011456372405 -0.011456372405
2 0.025307099225 0.011456372501 0.011456372501
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.55659833659123 0.33216459233208 0.33216459233208
cartesian forces (hartree/bohr) at end:
1 0.00843569971914 0.00381879081777 0.00381879081777
2 -0.00843569971914 -0.00381879081777 -0.00381879081777
frms,max,avg= 5.7829449E-03 8.4356997E-03 -2.258E-11 -1.605E-11 -1.605E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.43378108402850 0.19637010274919 0.19637010274919
2 -0.43378108402850 -0.19637010274919 -0.19637010274919
frms,max,avg= 2.9737096E-01 4.3378108E-01 -1.161E-09 -8.254E-10 -8.254E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26671 Average Vxc (hartree)= -0.45045
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44412
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 3, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.38063123564307E+00
hartree : 9.92263674254957E-02
xc : -7.89843743571293E-01
Ewald energy : -1.03642566236580E+00
psp_core : 6.22030071870939E-03
local_psp : -7.20746297105566E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06093779925539E+00
total_energy_eV : -2.88695857071220E+01
band_energy : -1.74171568023610E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.21915817E-03 sigma(3 2)= 2.30811450E-05
sigma(2 2)= -5.69436005E-03 sigma(3 1)= 6.23236683E-05
sigma(3 3)= -5.69436005E-03 sigma(2 1)= 6.23236683E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6287E+02 GPa]
- sigma(1 1)= -1.53552909E+02 sigma(3 2)= 6.79070616E-01
- sigma(2 2)= -1.67533828E+02 sigma(3 1)= 1.83362532E+00
- sigma(3 3)= -1.67533828E+02 sigma(2 1)= 1.83362532E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0565595256430 -1.057E+00 2.832E-06 8.160E-01 1.496E-02 1.496E-02
ETOT 2 -1.0571388988629 -5.794E-04 3.614E-10 6.704E-03 2.869E-03 1.209E-02
ETOT 3 -1.0571417679600 -2.869E-06 1.106E-08 2.154E-05 1.432E-04 1.194E-02
ETOT 4 -1.0571417731845 -5.225E-09 5.032E-11 1.625E-08 7.494E-06 1.194E-02
ETOT 5 -1.0571417731887 -4.202E-12 3.033E-14 5.780E-12 6.178E-07 1.194E-02
ETOT 6 -1.0571417731887 4.441E-15 1.088E-17 1.557E-15 1.506E-08 1.194E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.506E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.88576646E-03 sigma(3 2)= 1.77512136E-04
sigma(2 2)= -5.72876679E-03 sigma(3 1)= 1.82645632E-04
sigma(3 3)= -5.72876679E-03 sigma(2 1)= 1.82645632E-04
--- !ResultsGS
iteration_state: {dtset: 2, 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: 4.441E-15, res2: 1.557E-15, residm: 1.088E-17, diffor: 1.506E-08, }
etotal : -1.05714177E+00
entropy : 0.00000000E+00
fermie : 2.90034626E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.88576646E-03, 1.82645632E-04, 1.82645632E-04, ]
- [ 1.82645632E-04, -5.72876679E-03, 1.77512136E-04, ]
- [ 1.82645632E-04, 1.77512136E-04, -5.72876679E-03, ]
pressure_GPa: 1.5047E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.5112E-01, 1.9954E-01, 1.9954E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.19366500E-02, 1.14027478E-02, 1.14027478E-02, ]
- [ -1.19366500E-02, -1.14027478E-02, -1.14027478E-02, ]
force_length_stats: {min: 2.00631236E-02, max: 2.00631236E-02, mean: 2.00631236E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.44305762
2 2.00000 2.51300768
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.596E-19; max= 10.880E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.451116817309 0.199537059095 0.199537059095
rms dE/dt= 3.4750E-02; max dE/dt= 3.5810E-02; dE/dt below (all hartree)
1 -0.035809950123 -0.034208243205 -0.034208243205
2 0.035809950150 0.034208243307 0.034208243307
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.71616221439542 0.31677139182675 0.31677139182675
cartesian forces (hartree/bohr) at end:
1 0.01193665004558 0.01140274775209 0.01140274775209
2 -0.01193665004558 -0.01140274775209 -0.01140274775209
frms,max,avg= 1.1583450E-02 1.1936650E-02 -4.544E-12 -1.708E-11 -1.708E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.61380717294704 0.58635281547283 0.58635281547283
2 -0.61380717294704 -0.58635281547283 -0.58635281547283
frms,max,avg= 5.9564489E-01 6.1380717E-01 -2.336E-10 -8.781E-10 -8.781E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.29003 Average Vxc (hartree)= -0.45397
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43941
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 3, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.32298997769569E+00
hartree : 7.72148732550518E-02
xc : -7.76246472020876E-01
Ewald energy : -1.07825908461315E+00
psp_core : 6.22030071870939E-03
local_psp : -6.09061368224146E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05714177318872E+00
total_energy_eV : -2.87662905846794E+01
band_energy : -1.46182075298887E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.88576646E-03 sigma(3 2)= 1.77512136E-04
sigma(2 2)= -5.72876679E-03 sigma(3 1)= 1.82645632E-04
sigma(3 3)= -5.72876679E-03 sigma(2 1)= 1.82645632E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5047E+02 GPa]
- sigma(1 1)= -1.14323177E+02 sigma(3 2)= 5.22258648E+00
- sigma(2 2)= -1.68546110E+02 sigma(3 1)= 5.37361910E+00
- sigma(3 3)= -1.68546110E+02 sigma(2 1)= 5.37361910E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0565597241068 -1.057E+00 2.626E-06 8.160E-01 1.494E-02 1.494E-02
ETOT 2 -1.0571388984121 -5.792E-04 3.597E-10 6.705E-03 2.854E-03 1.209E-02
ETOT 3 -1.0571417679657 -2.870E-06 1.106E-08 2.152E-05 1.434E-04 1.194E-02
ETOT 4 -1.0571417731843 -5.219E-09 5.039E-11 1.619E-08 7.491E-06 1.194E-02
ETOT 5 -1.0571417731885 -4.188E-12 3.028E-14 5.750E-12 6.177E-07 1.194E-02
ETOT 6 -1.0571417731885 0.000E+00 1.103E-17 1.564E-15 1.500E-08 1.194E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.500E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.88576646E-03 sigma(3 2)= 1.77512136E-04
sigma(2 2)= -5.72876679E-03 sigma(3 1)= -1.82645632E-04
sigma(3 3)= -5.72876679E-03 sigma(2 1)= -1.82645632E-04
--- !ResultsGS
iteration_state: {dtset: 2, 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: 0.000E+00, res2: 1.564E-15, residm: 1.103E-17, diffor: 1.500E-08, }
etotal : -1.05714177E+00
entropy : 0.00000000E+00
fermie : 2.90034626E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.88576646E-03, -1.82645632E-04, -1.82645632E-04, ]
- [ -1.82645632E-04, -5.72876679E-03, 1.77512136E-04, ]
- [ -1.82645632E-04, 1.77512136E-04, -5.72876679E-03, ]
pressure_GPa: 1.5047E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.4888E-01, 1.9954E-01, 1.9954E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.19366500E-02, 1.14027478E-02, 1.14027478E-02, ]
- [ 1.19366500E-02, -1.14027478E-02, -1.14027478E-02, ]
force_length_stats: {min: 2.00631236E-02, max: 2.00631236E-02, mean: 2.00631236E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.44305762
2 2.00000 2.51300768
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.586E-19; max= 11.033E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.548883182684 0.199537059094 0.199537059094
rms dE/dt= 3.4750E-02; max dE/dt= 3.5810E-02; dE/dt below (all hartree)
1 0.035809950108 -0.034208243219 -0.034208243219
2 -0.035809950101 0.034208243292 0.034208243292
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.87136941136335 0.31677139182531 0.31677139182531
cartesian forces (hartree/bohr) at end:
1 -0.01193665003491 0.01140274775178 0.01140274775178
2 0.01193665003491 -0.01140274775178 -0.01140274775178
frms,max,avg= 1.1583450E-02 1.1936650E-02 -1.143E-12 -1.224E-11 -1.224E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.61380717239841 0.58635281545713 0.58635281545713
2 0.61380717239841 -0.58635281545713 -0.58635281545713
frms,max,avg= 5.9564489E-01 6.1380717E-01 -5.879E-11 -6.292E-10 -6.292E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.29003 Average Vxc (hartree)= -0.45397
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43975
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 3, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.32298997770203E+00
hartree : 7.72148732567905E-02
xc : -7.76246472022072E-01
Ewald energy : -1.07825908461426E+00
psp_core : 6.22030071870939E-03
local_psp : -6.09061368229734E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05714177318853E+00
total_energy_eV : -2.87662905846742E+01
band_energy : -1.46182075324838E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.88576646E-03 sigma(3 2)= 1.77512136E-04
sigma(2 2)= -5.72876679E-03 sigma(3 1)= -1.82645632E-04
sigma(3 3)= -5.72876679E-03 sigma(2 1)= -1.82645632E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5047E+02 GPa]
- sigma(1 1)= -1.14323177E+02 sigma(3 2)= 5.22258648E+00
- sigma(2 2)= -1.68546110E+02 sigma(3 1)= -5.37361910E+00
- sigma(3 3)= -1.68546110E+02 sigma(2 1)= -5.37361910E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0595482797363 -1.060E+00 1.004E-06 1.577E+00 1.473E-02 1.473E-02
ETOT 2 -1.0609358384627 -1.388E-03 1.108E-09 7.170E-03 6.029E-03 8.700E-03
ETOT 3 -1.0609377749396 -1.936E-06 8.355E-09 8.419E-05 2.259E-04 8.474E-03
ETOT 4 -1.0609377992507 -2.431E-08 1.099E-10 1.948E-08 3.842E-05 8.436E-03
ETOT 5 -1.0609377992555 -4.770E-12 2.081E-14 5.106E-12 6.950E-07 8.436E-03
ETOT 6 -1.0609377992555 2.220E-16 1.847E-17 3.693E-15 1.045E-08 8.436E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.045E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.21915817E-03 sigma(3 2)= 2.30811449E-05
sigma(2 2)= -5.69436005E-03 sigma(3 1)= -6.23236681E-05
sigma(3 3)= -5.69436005E-03 sigma(2 1)= -6.23236681E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: 2.220E-16, res2: 3.693E-15, residm: 1.847E-17, diffor: 1.045E-08, }
etotal : -1.06093780E+00
entropy : 0.00000000E+00
fermie : 2.66709183E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.21915817E-03, -6.23236681E-05, -6.23236681E-05, ]
- [ -6.23236681E-05, -5.69436005E-03, 2.30811449E-05, ]
- [ -6.23236681E-05, 2.30811449E-05, -5.69436005E-03, ]
pressure_GPa: 1.6287E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.4939E-01, 2.0923E-01, 2.0923E-01, H]
cartesian_forces: # hartree/bohr
- [ -8.43569972E-03, 3.81879082E-03, 3.81879082E-03, ]
- [ 8.43569972E-03, -3.81879082E-03, -3.81879082E-03, ]
force_length_stats: {min: 1.00163544E-02, max: 1.00163544E-02, mean: 1.00163544E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41818613
2 2.00000 2.46890061
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.433E-19; max= 18.472E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.649393859277 0.209233370182 0.209233370182
rms dE/dt= 1.7349E-02; max dE/dt= 2.5307E-02; dE/dt below (all hartree)
1 0.025307099089 -0.011456372402 -0.011456372402
2 -0.025307099214 0.011456372494 0.011456372494
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.03093328918285 0.33216459233015 0.33216459233015
cartesian forces (hartree/bohr) at end:
1 -0.00843569971712 0.00381879081603 0.00381879081603
2 0.00843569971712 -0.00381879081603 -0.00381879081603
frms,max,avg= 5.7829449E-03 8.4356997E-03 2.084E-11 -1.525E-11 -1.525E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.43378108392440 0.19637010265965 0.19637010265965
2 0.43378108392440 -0.19637010265965 -0.19637010265965
frms,max,avg= 2.9737096E-01 4.3378108E-01 1.072E-09 -7.841E-10 -7.841E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26671 Average Vxc (hartree)= -0.45045
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44501
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 3, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.38063123564213E+00
hartree : 9.92263674254099E-02
xc : -7.89843743571208E-01
Ewald energy : -1.03642566236248E+00
psp_core : 6.22030071870939E-03
local_psp : -7.20746297108039E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06093779925548E+00
total_energy_eV : -2.88695857071245E+01
band_energy : -1.74171568011547E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.21915817E-03 sigma(3 2)= 2.30811449E-05
sigma(2 2)= -5.69436005E-03 sigma(3 1)= -6.23236681E-05
sigma(3 3)= -5.69436005E-03 sigma(2 1)= -6.23236681E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6287E+02 GPa]
- sigma(1 1)= -1.53552909E+02 sigma(3 2)= 6.79070613E-01
- sigma(2 2)= -1.67533828E+02 sigma(3 1)= -1.83362531E+00
- sigma(3 3)= -1.67533828E+02 sigma(2 1)= -1.83362531E+00
------------------------------------------------------------
NUDGED ELASTIC BAND:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 1.423E-03 Hartree
Moving images of the cell...
================================================================================
NUDGED ELASTIC BAND (IMPROVED TANGENT + STEEPEST-DESCENT) - TIME STEP 4
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0595657027592 -1.060E+00 1.041E-06 1.725E+00 9.719E-03 9.719E-03
ETOT 2 -1.0610997638315 -1.534E-03 1.109E-09 7.668E-03 6.648E-03 3.071E-03
ETOT 3 -1.0611017349237 -1.971E-06 8.314E-09 9.799E-05 2.308E-04 2.840E-03
ETOT 4 -1.0611017633533 -2.843E-08 1.316E-10 2.180E-08 4.272E-05 2.797E-03
ETOT 5 -1.0611017633585 -5.204E-12 2.922E-14 5.542E-12 7.244E-07 2.797E-03
ETOT 6 -1.0611017633585 -4.441E-15 1.512E-17 4.243E-15 1.036E-08 2.797E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.036E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.49677443E-03 sigma(3 2)= -6.07691528E-05
sigma(2 2)= -5.75672607E-03 sigma(3 1)= -5.93463798E-05
sigma(3 3)= -5.75672607E-03 sigma(2 1)= -5.93463798E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: -4.441E-15, res2: 4.243E-15, residm: 1.512E-17, diffor: 1.036E-08, }
etotal : -1.06110176E+00
entropy : 0.00000000E+00
fermie : 2.59557215E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.49677443E-03, -5.93463798E-05, -5.93463798E-05, ]
- [ -5.93463798E-05, -5.75672607E-03, -6.07691528E-05, ]
- [ -5.93463798E-05, -6.07691528E-05, -5.75672607E-03, ]
pressure_GPa: 1.6682E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.4568E-01, 2.0199E-01, 2.0199E-01, H]
cartesian_forces: # hartree/bohr
- [ 2.79705675E-03, -2.75630217E-04, -2.75630217E-04, ]
- [ -2.79705675E-03, 2.75630217E-04, 2.75630217E-04, ]
force_length_stats: {min: 2.82408755E-03, max: 2.82408755E-03, mean: 2.82408755E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41919106
2 2.00000 2.45703766
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.954E-19; max= 15.120E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.345676943737 0.201987914344 0.201987914344
rms dE/dt= 4.8915E-03; max dE/dt= 8.3912E-03; dE/dt below (all hartree)
1 -0.008391170178 0.000826890684 0.000826890684
2 0.008391170295 -0.000826890616 -0.000826890616
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.54877308048181 0.32066220204520 0.32066220204520
cartesian forces (hartree/bohr) at end:
1 0.00279705674551 -0.00027563021672 -0.00027563021672
2 -0.00279705674551 0.00027563021672 0.00027563021672
frms,max,avg= 1.6304877E-03 2.7970567E-03 -1.940E-11 -1.127E-11 -1.127E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.14383042871997 -0.01417347442190 -0.01417347442190
2 -0.14383042871997 0.01417347442190 0.01417347442190
frms,max,avg= 8.3843042E-02 1.4383043E-01 -9.976E-10 -5.795E-10 -5.795E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25956 Average Vxc (hartree)= -0.44957
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44610
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 4, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.39392434879020E+00
hartree : 1.04437108034710E-01
xc : -7.93013813466354E-01
Ewald energy : -1.02396207767113E+00
psp_core : 6.22030071870939E-03
local_psp : -7.48707629764633E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06110176335850E+00
total_energy_eV : -2.88740473972710E+01
band_energy : -1.82606979489440E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.49677443E-03 sigma(3 2)= -6.07691528E-05
sigma(2 2)= -5.75672607E-03 sigma(3 1)= -5.93463798E-05
sigma(3 3)= -5.75672607E-03 sigma(2 1)= -5.93463798E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6682E+02 GPa]
- sigma(1 1)= -1.61720660E+02 sigma(3 2)= -1.78788990E+00
- sigma(2 2)= -1.69368700E+02 sigma(3 1)= -1.74603048E+00
- sigma(3 3)= -1.69368700E+02 sigma(2 1)= -1.74603048E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0576417572235 -1.058E+00 2.832E-06 9.184E-01 1.470E-02 1.470E-02
ETOT 2 -1.0582975078056 -6.558E-04 4.488E-10 7.575E-03 3.503E-03 1.120E-02
ETOT 3 -1.0583006408545 -3.133E-06 1.067E-08 2.723E-05 1.607E-04 1.104E-02
ETOT 4 -1.0583006474688 -6.614E-09 5.935E-11 2.127E-08 1.018E-05 1.103E-02
ETOT 5 -1.0583006474741 -5.264E-12 3.211E-14 8.210E-12 6.211E-07 1.103E-02
ETOT 6 -1.0583006474741 -2.220E-15 2.734E-17 2.005E-15 1.849E-08 1.103E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.849E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.10229078E-03 sigma(3 2)= 1.13109806E-04
sigma(2 2)= -5.78792687E-03 sigma(3 1)= 1.48801934E-04
sigma(3 3)= -5.78792687E-03 sigma(2 1)= 1.48801934E-04
--- !ResultsGS
iteration_state: {dtset: 2, 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: -2.220E-15, res2: 2.005E-15, residm: 2.734E-17, diffor: 1.849E-08, }
etotal : -1.05830065E+00
entropy : 0.00000000E+00
fermie : 2.80697652E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.10229078E-03, 1.48801934E-04, 1.48801934E-04, ]
- [ 1.48801934E-04, -5.78792687E-03, 1.13109806E-04, ]
- [ 1.48801934E-04, 1.13109806E-04, -5.78792687E-03, ]
pressure_GPa: 1.5376E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.5020E-01, 1.8053E-01, 1.8053E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.10284519E-02, 8.33934089E-03, 8.33934089E-03, ]
- [ -1.10284519E-02, -8.33934089E-03, -8.33934089E-03, ]
force_length_stats: {min: 1.61467013E-02, max: 1.61467013E-02, mean: 1.61467013E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45474074
2 2.00000 2.50968620
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 54.356E-19; max= 27.338E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.450197965778 0.180532479508 0.180532479508
rms dE/dt= 2.7967E-02; max dE/dt= 3.3085E-02; dE/dt below (all hartree)
1 -0.033085355554 -0.025018022644 -0.025018022644
2 0.033085355568 0.025018022667 0.025018022667
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.71470350852987 0.28660102069794 0.28660102069794
cartesian forces (hartree/bohr) at end:
1 0.01102845185372 0.00833934088528 0.00833934088528
2 -0.01102845185372 -0.00833934088528 -0.00833934088528
frms,max,avg= 9.3223023E-03 1.1028452E-02 -2.327E-12 -3.818E-12 -3.818E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.56710574813464 0.42882611398423 0.42882611398423
2 -0.56710574813464 -0.42882611398423 -0.42882611398423
frms,max,avg= 4.7937202E-01 5.6710575E-01 -1.197E-10 -1.963E-10 -1.963E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.28070 Average Vxc (hartree)= -0.45278
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44253
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 4, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.33769424524446E+00
hartree : 8.35948713072599E-02
xc : -7.80105758976490E-01
Ewald energy : -1.06223238401209E+00
psp_core : 6.22030071870939E-03
local_psp : -6.43471921755927E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05830064747407E+00
total_energy_eV : -2.87978251577036E+01
band_energy : -1.58226128872126E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.10229078E-03 sigma(3 2)= 1.13109806E-04
sigma(2 2)= -5.78792687E-03 sigma(3 1)= 1.48801934E-04
sigma(3 3)= -5.78792687E-03 sigma(2 1)= 1.48801934E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5376E+02 GPa]
- sigma(1 1)= -1.20693541E+02 sigma(3 2)= 3.32780483E+00
- sigma(2 2)= -1.70286659E+02 sigma(3 1)= 4.37790330E+00
- sigma(3 3)= -1.70286659E+02 sigma(2 1)= 4.37790330E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0576419933248 -1.058E+00 2.769E-06 9.183E-01 1.469E-02 1.469E-02
ETOT 2 -1.0582975073891 -6.555E-04 4.468E-10 7.576E-03 3.488E-03 1.120E-02
ETOT 3 -1.0583006408627 -3.133E-06 1.067E-08 2.721E-05 1.610E-04 1.104E-02
ETOT 4 -1.0583006474687 -6.606E-09 5.941E-11 2.120E-08 1.017E-05 1.103E-02
ETOT 5 -1.0583006474739 -5.250E-12 3.208E-14 8.173E-12 6.209E-07 1.103E-02
ETOT 6 -1.0583006474739 -3.775E-15 2.722E-17 1.989E-15 1.844E-08 1.103E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.844E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.10229078E-03 sigma(3 2)= 1.13109806E-04
sigma(2 2)= -5.78792687E-03 sigma(3 1)= -1.48801934E-04
sigma(3 3)= -5.78792687E-03 sigma(2 1)= -1.48801934E-04
--- !ResultsGS
iteration_state: {dtset: 2, 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: -3.775E-15, res2: 1.989E-15, residm: 2.722E-17, diffor: 1.844E-08, }
etotal : -1.05830065E+00
entropy : 0.00000000E+00
fermie : 2.80697652E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.10229078E-03, -1.48801934E-04, -1.48801934E-04, ]
- [ -1.48801934E-04, -5.78792687E-03, 1.13109806E-04, ]
- [ -1.48801934E-04, 1.13109806E-04, -5.78792687E-03, ]
pressure_GPa: 1.5376E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.4980E-01, 1.8053E-01, 1.8053E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.10284519E-02, 8.33934089E-03, 8.33934089E-03, ]
- [ 1.10284519E-02, -8.33934089E-03, -8.33934089E-03, ]
force_length_stats: {min: 1.61467013E-02, max: 1.61467013E-02, mean: 1.61467013E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45474074
2 2.00000 2.50968620
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 53.736E-19; max= 27.215E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.549802034217 0.180532479508 0.180532479508
rms dE/dt= 2.7967E-02; max dE/dt= 3.3085E-02; dE/dt below (all hartree)
1 0.033085355561 -0.025018022645 -0.025018022645
2 -0.033085355566 0.025018022668 0.025018022668
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.87282811723185 0.28660102069772 0.28660102069772
cartesian forces (hartree/bohr) at end:
1 -0.01102845185449 0.00833934088548 0.00833934088548
2 0.01102845185449 -0.00833934088548 -0.00833934088548
frms,max,avg= 9.3223023E-03 1.1028452E-02 8.168E-13 -3.762E-12 -3.762E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.56710574817386 0.42882611399488 0.42882611399488
2 0.56710574817386 -0.42882611399488 -0.42882611399488
frms,max,avg= 4.7937202E-01 5.6710575E-01 4.200E-11 -1.934E-10 -1.934E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.28070 Average Vxc (hartree)= -0.45278
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44287
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 4, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.33769424524908E+00
hartree : 8.35948713086380E-02
xc : -7.80105758977417E-01
Ewald energy : -1.06223238401355E+00
psp_core : 6.22030071870939E-03
local_psp : -6.43471921759371E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05830064747391E+00
total_energy_eV : -2.87978251576991E+01
band_energy : -1.58226128888936E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.10229078E-03 sigma(3 2)= 1.13109806E-04
sigma(2 2)= -5.78792687E-03 sigma(3 1)= -1.48801934E-04
sigma(3 3)= -5.78792687E-03 sigma(2 1)= -1.48801934E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5376E+02 GPa]
- sigma(1 1)= -1.20693541E+02 sigma(3 2)= 3.32780483E+00
- sigma(2 2)= -1.70286659E+02 sigma(3 1)= -4.37790331E+00
- sigma(3 3)= -1.70286659E+02 sigma(2 1)= -4.37790331E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0595662473279 -1.060E+00 9.224E-07 1.725E+00 9.710E-03 9.710E-03
ETOT 2 -1.0610997631891 -1.534E-03 1.109E-09 7.669E-03 6.639E-03 3.071E-03
ETOT 3 -1.0611017349410 -1.972E-06 8.305E-09 9.795E-05 2.309E-04 2.840E-03
ETOT 4 -1.0611017633533 -2.841E-08 1.315E-10 2.179E-08 4.272E-05 2.797E-03
ETOT 5 -1.0611017633585 -5.209E-12 2.907E-14 5.545E-12 7.240E-07 2.797E-03
ETOT 6 -1.0611017633585 8.882E-16 1.522E-17 4.241E-15 1.038E-08 2.797E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.038E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.49677443E-03 sigma(3 2)= -6.07691528E-05
sigma(2 2)= -5.75672607E-03 sigma(3 1)= 5.93463800E-05
sigma(3 3)= -5.75672607E-03 sigma(2 1)= 5.93463800E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: 8.882E-16, res2: 4.241E-15, residm: 1.522E-17, diffor: 1.038E-08, }
etotal : -1.06110176E+00
entropy : 0.00000000E+00
fermie : 2.59557215E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.49677443E-03, 5.93463800E-05, 5.93463800E-05, ]
- [ 5.93463800E-05, -5.75672607E-03, -6.07691528E-05, ]
- [ 5.93463800E-05, -6.07691528E-05, -5.75672607E-03, ]
pressure_GPa: 1.6682E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.5432E-01, 2.0199E-01, 2.0199E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.79705674E-03, -2.75630217E-04, -2.75630217E-04, ]
- [ 2.79705674E-03, 2.75630217E-04, 2.75630217E-04, ]
force_length_stats: {min: 2.82408755E-03, max: 2.82408755E-03, mean: 2.82408755E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41919106
2 2.00000 2.45703766
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.065E-19; max= 15.224E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.654323056262 0.201987914346 0.201987914346
rms dE/dt= 4.8915E-03; max dE/dt= 8.3912E-03; dE/dt below (all hartree)
1 0.008391170173 0.000826890690 0.000826890690
2 -0.008391170291 -0.000826890614 -0.000826890614
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.03875854528679 0.32066220204805 0.32066220204805
cartesian forces (hartree/bohr) at end:
1 -0.00279705674394 -0.00027563021728 -0.00027563021728
2 0.00279705674394 0.00027563021728 0.00027563021728
frms,max,avg= 1.6304877E-03 2.7970567E-03 1.970E-11 -1.256E-11 -1.256E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.14383042863898 -0.01417347445055 -0.01417347445055
2 0.14383042863898 0.01417347445055 0.01417347445055
frms,max,avg= 8.3843042E-02 1.4383043E-01 1.013E-09 -6.460E-10 -6.460E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25956 Average Vxc (hartree)= -0.44957
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: 2, timimage: 4, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.39392434877645E+00
hartree : 1.04437108029987E-01
xc : -7.93013813463396E-01
Ewald energy : -1.02396207767403E+00
psp_core : 6.22030071870939E-03
local_psp : -7.48707629746214E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06110176335849E+00
total_energy_eV : -2.88740473972707E+01
band_energy : -1.82606979450867E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.49677443E-03 sigma(3 2)= -6.07691528E-05
sigma(2 2)= -5.75672607E-03 sigma(3 1)= 5.93463800E-05
sigma(3 3)= -5.75672607E-03 sigma(2 1)= 5.93463800E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6682E+02 GPa]
- sigma(1 1)= -1.61720660E+02 sigma(3 2)= -1.78788990E+00
- sigma(2 2)= -1.69368700E+02 sigma(3 1)= 1.74603049E+00
- sigma(3 3)= -1.69368700E+02 sigma(2 1)= 1.74603049E+00
------------------------------------------------------------
NUDGED ELASTIC BAND:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 6.614E-04 Hartree
Moving images of the cell...
================================================================================
NUDGED ELASTIC BAND (IMPROVED TANGENT + STEEPEST-DESCENT) - TIME STEP 5
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0595521848143 -1.060E+00 1.006E-06 1.754E+00 8.721E-03 8.721E-03
ETOT 2 -1.0611155464258 -1.563E-03 1.097E-09 7.733E-03 6.711E-03 2.010E-03
ETOT 3 -1.0611175118187 -1.965E-06 8.048E-09 1.005E-04 2.291E-04 1.781E-03
ETOT 4 -1.0611175409686 -2.915E-08 1.352E-10 2.204E-08 4.331E-05 1.738E-03
ETOT 5 -1.0611175409738 -5.212E-12 2.958E-14 5.659E-12 7.269E-07 1.737E-03
ETOT 6 -1.0611175409738 0.000E+00 1.420E-17 4.406E-15 1.029E-08 1.737E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.029E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54738424E-03 sigma(3 2)= -7.53692900E-05
sigma(2 2)= -5.76534618E-03 sigma(3 1)= -8.16567739E-05
sigma(3 3)= -5.76534618E-03 sigma(2 1)= -8.16567739E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: 0.000E+00, res2: 4.406E-15, residm: 1.420E-17, diffor: 1.029E-08, }
etotal : -1.06111754E+00
entropy : 0.00000000E+00
fermie : 2.58472004E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.54738424E-03, -8.16567739E-05, -8.16567739E-05, ]
- [ -8.16567739E-05, -5.76534618E-03, -7.53692900E-05, ]
- [ -8.16567739E-05, -7.53692900E-05, -5.76534618E-03, ]
pressure_GPa: 1.6748E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.4335E-01, 2.0197E-01, 2.0197E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.73709898E-03, -9.65174093E-04, -9.65174093E-04, ]
- [ -1.73709898E-03, 9.65174093E-04, 9.65174093E-04, ]
force_length_stats: {min: 2.20921591E-03, max: 2.20921591E-03, mean: 2.20921591E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41857003
2 2.00000 2.45020958
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.056E-19; max= 14.201E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.343349901602 0.201968041209 0.201968041209
rms dE/dt= 3.8265E-03; max dE/dt= 5.2113E-03; dE/dt below (all hartree)
1 -0.005211296885 0.002895522314 0.002895522314
2 0.005211296987 -0.002895522246 -0.002895522246
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.54507882749850 0.32063065281434 0.32063065281434
cartesian forces (hartree/bohr) at end:
1 0.00173709897867 -0.00096517409335 -0.00096517409335
2 -0.00173709897867 0.00096517409335 0.00096517409335
frms,max,avg= 1.2754914E-03 1.7370990E-03 -1.710E-11 -1.120E-11 -1.120E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.08932521345240 -0.04963124321957 -0.04963124321957
2 -0.08932521345240 0.04963124321957 0.04963124321957
frms,max,avg= 6.5588399E-02 8.9325213E-02 -8.795E-10 -5.761E-10 -5.761E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25847 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)
-0.44635
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 5, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.39619393835553E+00
hartree : 1.05296183105882E-01
xc : -7.93539888177632E-01
Ewald energy : -1.02204776084128E+00
psp_core : 6.22030071870939E-03
local_psp : -7.53240314135019E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06111754097381E+00
total_energy_eV : -2.88744767280175E+01
band_energy : -1.83847123841468E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54738424E-03 sigma(3 2)= -7.53692900E-05
sigma(2 2)= -5.76534618E-03 sigma(3 1)= -8.16567739E-05
sigma(3 3)= -5.76534618E-03 sigma(2 1)= -8.16567739E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6748E+02 GPa]
- sigma(1 1)= -1.63209652E+02 sigma(3 2)= -2.21744070E+00
- sigma(2 2)= -1.69622312E+02 sigma(3 1)= -2.40242483E+00
- sigma(3 3)= -1.69622312E+02 sigma(2 1)= -2.40242483E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0582427724514 -1.058E+00 2.911E-06 1.005E+00 1.442E-02 1.442E-02
ETOT 2 -1.0589675076122 -7.247E-04 5.087E-10 8.219E-03 4.137E-03 1.029E-02
ETOT 3 -1.0589708101870 -3.303E-06 1.025E-08 3.306E-05 1.762E-04 1.011E-02
ETOT 4 -1.0589708183422 -8.155E-09 7.305E-11 2.648E-08 1.220E-05 1.010E-02
ETOT 5 -1.0589708183488 -6.670E-12 3.467E-14 9.975E-12 6.248E-07 1.010E-02
ETOT 6 -1.0589708183488 -5.107E-15 3.510E-17 3.242E-15 1.999E-08 1.010E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.999E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.31878270E-03 sigma(3 2)= 6.83952834E-05
sigma(2 2)= -5.81388893E-03 sigma(3 1)= 1.19428461E-04
sigma(3 3)= -5.81388893E-03 sigma(2 1)= 1.19428461E-04
--- !ResultsGS
iteration_state: {dtset: 2, 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: -5.107E-15, res2: 3.242E-15, residm: 3.510E-17, diffor: 1.999E-08, }
etotal : -1.05897082E+00
entropy : 0.00000000E+00
fermie : 2.73633461E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.31878270E-03, 1.19428461E-04, 1.19428461E-04, ]
- [ 1.19428461E-04, -5.81388893E-03, 6.83952834E-05, ]
- [ 1.19428461E-04, 6.83952834E-05, -5.81388893E-03, ]
pressure_GPa: 1.5639E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.4789E-01, 1.6663E-01, 1.6663E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.00968146E-02, 5.96409740E-03, 5.96409740E-03, ]
- [ -1.00968146E-02, -5.96409740E-03, -5.96409740E-03, ]
force_length_stats: {min: 1.31562373E-02, max: 1.31562373E-02, mean: 1.31562373E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.46197354
2 2.00000 2.49898446
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 75.029E-19; max= 35.098E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.447889936349 0.166633578033 0.166633578033
rms dE/dt= 2.2787E-02; max dE/dt= 3.0290E-02; dE/dt below (all hartree)
1 -0.030290443755 -0.017892292196 -0.017892292196
2 0.030290443768 0.017892292206 0.017892292206
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.71103943881839 0.26453607504215 0.26453607504215
cartesian forces (hartree/bohr) at end:
1 0.01009681458710 0.00596409740024 0.00596409740024
2 -0.01009681458710 -0.00596409740024 -0.00596409740024
frms,max,avg= 7.5957572E-03 1.0096815E-02 -2.130E-12 -1.728E-12 -1.728E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.51919903773804 0.30668619339953 0.30668619339953
2 -0.51919903773804 -0.30668619339953 -0.30668619339953
frms,max,avg= 3.9058950E-01 5.1919904E-01 -1.095E-10 -8.885E-11 -8.885E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.27363 Average Vxc (hartree)= -0.45188
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44491
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 5, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.34915429005926E+00
hartree : 8.84418180490279E-02
xc : -7.83042272595777E-01
Ewald energy : -1.04989698843278E+00
psp_core : 6.22030071870939E-03
local_psp : -6.69847966147270E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05897081834884E+00
total_energy_eV : -2.88160614346285E+01
band_energy : -1.67327303188099E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.31878270E-03 sigma(3 2)= 6.83952834E-05
sigma(2 2)= -5.81388893E-03 sigma(3 1)= 1.19428461E-04
sigma(3 3)= -5.81388893E-03 sigma(2 1)= 1.19428461E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5639E+02 GPa]
- sigma(1 1)= -1.27062953E+02 sigma(3 2)= 2.01225837E+00
- sigma(2 2)= -1.71050489E+02 sigma(3 1)= 3.51370604E+00
- sigma(3 3)= -1.71050489E+02 sigma(2 1)= 3.51370604E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0582430658926 -1.058E+00 2.860E-06 1.005E+00 1.441E-02 1.441E-02
ETOT 2 -1.0589675072237 -7.244E-04 5.062E-10 8.220E-03 4.121E-03 1.029E-02
ETOT 3 -1.0589708101986 -3.303E-06 1.025E-08 3.303E-05 1.764E-04 1.011E-02
ETOT 4 -1.0589708183421 -8.144E-09 7.307E-11 2.640E-08 1.219E-05 1.010E-02
ETOT 5 -1.0589708183487 -6.650E-12 3.464E-14 9.940E-12 6.245E-07 1.010E-02
ETOT 6 -1.0589708183487 -4.441E-15 3.508E-17 3.242E-15 1.995E-08 1.010E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.995E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.31878270E-03 sigma(3 2)= 6.83952834E-05
sigma(2 2)= -5.81388893E-03 sigma(3 1)= -1.19428461E-04
sigma(3 3)= -5.81388893E-03 sigma(2 1)= -1.19428461E-04
--- !ResultsGS
iteration_state: {dtset: 2, 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: -4.441E-15, res2: 3.242E-15, residm: 3.508E-17, diffor: 1.995E-08, }
etotal : -1.05897082E+00
entropy : 0.00000000E+00
fermie : 2.73633461E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.31878270E-03, -1.19428461E-04, -1.19428461E-04, ]
- [ -1.19428461E-04, -5.81388893E-03, 6.83952834E-05, ]
- [ -1.19428461E-04, 6.83952834E-05, -5.81388893E-03, ]
pressure_GPa: 1.5639E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.5211E-01, 1.6663E-01, 1.6663E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.00968146E-02, 5.96409740E-03, 5.96409740E-03, ]
- [ 1.00968146E-02, -5.96409740E-03, -5.96409740E-03, ]
force_length_stats: {min: 1.31562373E-02, max: 1.31562373E-02, mean: 1.31562373E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.46197354
2 2.00000 2.49898446
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 75.090E-19; max= 35.081E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.552110063647 0.166633578032 0.166633578032
rms dE/dt= 2.2787E-02; max dE/dt= 3.0290E-02; dE/dt below (all hartree)
1 0.030290443753 -0.017892292192 -0.017892292192
2 -0.030290443761 0.017892292206 0.017892292206
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.87649218694572 0.26453607504113 0.26453607504113
cartesian forces (hartree/bohr) at end:
1 -0.01009681458567 0.00596409739963 0.00596409739963
2 0.01009681458567 -0.00596409739963 -0.00596409739963
frms,max,avg= 7.5957572E-03 1.0096815E-02 1.456E-12 -2.285E-12 -2.285E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.51919903766457 0.30668619336854 0.30668619336854
2 0.51919903766457 -0.30668619336854 -0.30668619336854
frms,max,avg= 3.9058950E-01 5.1919904E-01 7.486E-11 -1.175E-10 -1.175E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.27363 Average Vxc (hartree)= -0.45188
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44525
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 5, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.34915429005867E+00
hartree : 8.84418180487827E-02
xc : -7.83042272595645E-01
Ewald energy : -1.04989698843353E+00
psp_core : 6.22030071870939E-03
local_psp : -6.69847966145735E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05897081834874E+00
total_energy_eV : -2.88160614346260E+01
band_energy : -1.67327303190096E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.31878270E-03 sigma(3 2)= 6.83952834E-05
sigma(2 2)= -5.81388893E-03 sigma(3 1)= -1.19428461E-04
sigma(3 3)= -5.81388893E-03 sigma(2 1)= -1.19428461E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5639E+02 GPa]
- sigma(1 1)= -1.27062953E+02 sigma(3 2)= 2.01225837E+00
- sigma(2 2)= -1.71050489E+02 sigma(3 1)= -3.51370604E+00
- sigma(3 3)= -1.71050489E+02 sigma(2 1)= -3.51370604E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0595527208077 -1.060E+00 8.836E-07 1.754E+00 8.712E-03 8.712E-03
ETOT 2 -1.0611155458244 -1.563E-03 1.097E-09 7.734E-03 6.702E-03 2.010E-03
ETOT 3 -1.0611175118358 -1.966E-06 8.039E-09 1.004E-04 2.293E-04 1.781E-03
ETOT 4 -1.0611175409686 -2.913E-08 1.352E-10 2.203E-08 4.330E-05 1.738E-03
ETOT 5 -1.0611175409738 -5.214E-12 2.944E-14 5.661E-12 7.265E-07 1.737E-03
ETOT 6 -1.0611175409738 2.887E-15 1.430E-17 4.403E-15 1.031E-08 1.737E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.031E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54738424E-03 sigma(3 2)= -7.53692901E-05
sigma(2 2)= -5.76534618E-03 sigma(3 1)= 8.16567740E-05
sigma(3 3)= -5.76534618E-03 sigma(2 1)= 8.16567740E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: 2.887E-15, res2: 4.403E-15, residm: 1.430E-17, diffor: 1.031E-08, }
etotal : -1.06111754E+00
entropy : 0.00000000E+00
fermie : 2.58472004E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.54738424E-03, 8.16567740E-05, 8.16567740E-05, ]
- [ 8.16567740E-05, -5.76534618E-03, -7.53692901E-05, ]
- [ 8.16567740E-05, -7.53692901E-05, -5.76534618E-03, ]
pressure_GPa: 1.6748E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.5665E-01, 2.0197E-01, 2.0197E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.73709898E-03, -9.65174093E-04, -9.65174093E-04, ]
- [ 1.73709898E-03, 9.65174093E-04, 9.65174093E-04, ]
force_length_stats: {min: 2.20921591E-03, max: 2.20921591E-03, mean: 2.20921591E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41857003
2 2.00000 2.45020958
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.152E-19; max= 14.304E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.656650098395 0.201968041212 0.201968041212
rms dE/dt= 3.8265E-03; max dE/dt= 5.2113E-03; dE/dt below (all hartree)
1 0.005211296883 0.002895522317 0.002895522317
2 -0.005211296989 -0.002895522241 -0.002895522241
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.04245279826700 0.32063065281884 0.32063065281884
cartesian forces (hartree/bohr) at end:
1 -0.00173709897866 -0.00096517409285 -0.00096517409285
2 0.00173709897866 0.00096517409285 0.00096517409285
frms,max,avg= 1.2754914E-03 1.7370990E-03 1.761E-11 -1.265E-11 -1.265E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.08932521345166 -0.04963124319403 -0.04963124319403
2 0.08932521345166 0.04963124319403 0.04963124319403
frms,max,avg= 6.5588399E-02 8.9325213E-02 9.056E-10 -6.507E-10 -6.507E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25847 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)
-0.44726
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 5, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.39619393833849E+00
hartree : 1.05296183099897E-01
xc : -7.93539888173902E-01
Ewald energy : -1.02204776084710E+00
psp_core : 6.22030071870939E-03
local_psp : -7.53240314109894E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06111754097380E+00
total_energy_eV : -2.88744767280174E+01
band_energy : -1.83847123800839E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54738424E-03 sigma(3 2)= -7.53692901E-05
sigma(2 2)= -5.76534618E-03 sigma(3 1)= 8.16567740E-05
sigma(3 3)= -5.76534618E-03 sigma(2 1)= 8.16567740E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6748E+02 GPa]
- sigma(1 1)= -1.63209652E+02 sigma(3 2)= -2.21744070E+00
- sigma(2 2)= -1.69622312E+02 sigma(3 1)= 2.40242483E+00
- sigma(3 3)= -1.69622312E+02 sigma(2 1)= 2.40242483E+00
------------------------------------------------------------
NUDGED ELASTIC BAND:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 3.430E-04 Hartree
Moving images of the cell...
================================================================================
NUDGED ELASTIC BAND (IMPROVED TANGENT + STEEPEST-DESCENT) - TIME STEP 6
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0595634458104 -1.060E+00 1.012E-06 1.743E+00 9.131E-03 9.131E-03
ETOT 2 -1.0611161985042 -1.553E-03 1.097E-09 7.696E-03 6.667E-03 2.464E-03
ETOT 3 -1.0611181606662 -1.962E-06 8.060E-09 9.945E-05 2.289E-04 2.236E-03
ETOT 4 -1.0611181895121 -2.885E-08 1.338E-10 2.187E-08 4.302E-05 2.193E-03
ETOT 5 -1.0611181895173 -5.183E-12 2.908E-14 5.626E-12 7.247E-07 2.192E-03
ETOT 6 -1.0611181895173 -3.109E-15 1.458E-17 4.361E-15 1.032E-08 2.192E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.032E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.52635430E-03 sigma(3 2)= -6.90610302E-05
sigma(2 2)= -5.76074330E-03 sigma(3 1)= -7.21377425E-05
sigma(3 3)= -5.76074330E-03 sigma(2 1)= -7.21377425E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: -3.109E-15, res2: 4.361E-15, residm: 1.458E-17, diffor: 1.032E-08, }
etotal : -1.06111819E+00
entropy : 0.00000000E+00
fermie : 2.58985612E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.52635430E-03, -7.21377425E-05, -7.21377425E-05, ]
- [ -7.21377425E-05, -5.76074330E-03, -6.90610302E-05, ]
- [ -7.21377425E-05, -6.90610302E-05, -5.76074330E-03, ]
pressure_GPa: 1.6719E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.4367E-01, 2.0249E-01, 2.0249E-01, H]
cartesian_forces: # hartree/bohr
- [ 2.19209645E-03, -6.49127946E-04, -6.49127946E-04, ]
- [ -2.19209645E-03, 6.49127946E-04, 6.49127946E-04, ]
force_length_stats: {min: 2.37655655E-03, max: 2.37655655E-03, mean: 2.37655655E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41851237
2 2.00000 2.45404948
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.160E-19; max= 14.579E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.343668781887 0.202490319512 0.202490319512
rms dE/dt= 4.1163E-03; max dE/dt= 6.5763E-03; dE/dt below (all hartree)
1 -0.006576289293 0.001947383872 0.001947383872
2 0.006576289397 -0.001947383803 -0.001947383803
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.54558506003523 0.32145978613750 0.32145978613750
cartesian forces (hartree/bohr) at end:
1 0.00219209644831 -0.00064912794575 -0.00064912794575
2 -0.00219209644831 0.00064912794575 0.00064912794575
frms,max,avg= 1.3721056E-03 2.1920964E-03 -1.745E-11 -1.147E-11 -1.147E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.11272212208845 -0.03337949824637 -0.03337949824637
2 -0.11272212208845 0.03337949824637 0.03337949824637
frms,max,avg= 7.0556499E-02 1.1272212E-01 -8.971E-10 -5.900E-10 -5.900E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25899 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)
-0.44621
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 6, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.39523986941536E+00
hartree : 1.04924636042831E-01
xc : -7.93314004565600E-01
Ewald energy : -1.02295219732768E+00
psp_core : 6.22030071870939E-03
local_psp : -7.51236793800900E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06111818951727E+00
total_energy_eV : -2.88744943757828E+01
band_energy : -1.83242298181410E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.52635430E-03 sigma(3 2)= -6.90610302E-05
sigma(2 2)= -5.76074330E-03 sigma(3 1)= -7.21377425E-05
sigma(3 3)= -5.76074330E-03 sigma(2 1)= -7.21377425E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6719E+02 GPa]
- sigma(1 1)= -1.62590930E+02 sigma(3 2)= -2.03184532E+00
- sigma(2 2)= -1.69486891E+02 sigma(3 1)= -2.12236530E+00
- sigma(3 3)= -1.69486891E+02 sigma(2 1)= -2.12236530E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0585674398379 -1.059E+00 2.945E-06 1.078E+00 1.409E-02 1.409E-02
ETOT 2 -1.0593542249188 -7.868E-04 5.471E-10 8.677E-03 4.750E-03 9.345E-03
ETOT 3 -1.0593576255711 -3.401E-06 9.857E-09 3.884E-05 1.903E-04 9.155E-03
ETOT 4 -1.0593576353499 -9.779E-09 8.000E-11 3.108E-08 1.422E-05 9.140E-03
ETOT 5 -1.0593576353579 -7.977E-12 5.192E-14 1.102E-11 6.430E-07 9.140E-03
ETOT 6 -1.0593576353579 -3.775E-15 3.357E-17 3.494E-15 2.019E-08 9.140E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 2.019E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.51531171E-03 sigma(3 2)= 3.79409191E-05
sigma(2 2)= -5.82312015E-03 sigma(3 1)= 9.40764880E-05
sigma(3 3)= -5.82312015E-03 sigma(2 1)= 9.40764880E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: -3.775E-15, res2: 3.494E-15, residm: 3.357E-17, diffor: 2.019E-08, }
etotal : -1.05935764E+00
entropy : 0.00000000E+00
fermie : 2.68351904E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.51531171E-03, 9.40764880E-05, 9.40764880E-05, ]
- [ 9.40764880E-05, -5.82312015E-03, 3.79409191E-05, ]
- [ 9.40764880E-05, 3.79409191E-05, -5.82312015E-03, ]
pressure_GPa: 1.5850E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.4498E-01, 1.5669E-01, 1.5669E-01, H]
cartesian_forces: # hartree/bohr
- [ 9.14027830E-03, 4.17491849E-03, 4.17491849E-03, ]
- [ -9.14027830E-03, -4.17491849E-03, -4.17491849E-03, ]
force_length_stats: {min: 1.08813867E-02, max: 1.08813867E-02, mean: 1.08813867E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.46628693
2 2.00000 2.51721211
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 65.564E-19; max= 33.568E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.444977672562 0.156693415699 0.156693415699
rms dE/dt= 1.8847E-02; max dE/dt= 2.7421E-02; dE/dt below (all hartree)
1 -0.027420834895 -0.012524755472 -0.012524755472
2 0.027420834900 0.012524755488 0.012524755488
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.70641612795353 0.24875575297193 0.24875575297193
cartesian forces (hartree/bohr) at end:
1 0.00914027829920 0.00417491849336 0.00417491849336
2 -0.00914027829920 -0.00417491849336 -0.00417491849336
frms,max,avg= 6.2823715E-03 9.1402783E-03 -9.490E-13 -2.647E-12 -2.647E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.47001196829607 0.21468292258800 0.21468292258800
2 -0.47001196829607 -0.21468292258800 -0.21468292258800
frms,max,avg= 3.2305251E-01 4.7001197E-01 -4.880E-11 -1.361E-10 -1.361E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26835 Average Vxc (hartree)= -0.45121
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44666
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 6, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.35801471515617E+00
hartree : 9.21084779293745E-02
xc : -7.85267236250589E-01
Ewald energy : -1.04056091700075E+00
psp_core : 6.22030071870939E-03
local_psp : -6.89872975910776E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05935763535787E+00
total_energy_eV : -2.88265872607448E+01
band_energy : -1.74097852209604E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.51531171E-03 sigma(3 2)= 3.79409191E-05
sigma(2 2)= -5.82312015E-03 sigma(3 1)= 9.40764880E-05
sigma(3 3)= -5.82312015E-03 sigma(2 1)= 9.40764880E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.5850E+02 GPa]
- sigma(1 1)= -1.32845035E+02 sigma(3 2)= 1.11626019E+00
- sigma(2 2)= -1.71322081E+02 sigma(3 1)= 2.76782537E+00
- sigma(3 3)= -1.71322081E+02 sigma(2 1)= 2.76782537E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0585677669097 -1.059E+00 2.910E-06 1.078E+00 1.408E-02 1.408E-02
ETOT 2 -1.0593542244779 -7.865E-04 5.441E-10 8.678E-03 4.734E-03 9.345E-03
ETOT 3 -1.0593576255847 -3.401E-06 9.858E-09 3.880E-05 1.905E-04 9.155E-03
ETOT 4 -1.0593576353498 -9.765E-09 7.994E-11 3.100E-08 1.422E-05 9.140E-03
ETOT 5 -1.0593576353578 -7.957E-12 5.113E-14 1.099E-11 6.425E-07 9.140E-03
ETOT 6 -1.0593576353578 -1.554E-15 3.375E-17 3.501E-15 2.016E-08 9.140E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 2.016E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.51531171E-03 sigma(3 2)= 3.79409192E-05
sigma(2 2)= -5.82312015E-03 sigma(3 1)= -9.40764878E-05
sigma(3 3)= -5.82312015E-03 sigma(2 1)= -9.40764878E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: -1.554E-15, res2: 3.501E-15, residm: 3.375E-17, diffor: 2.016E-08, }
etotal : -1.05935764E+00
entropy : 0.00000000E+00
fermie : 2.68351904E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.51531171E-03, -9.40764878E-05, -9.40764878E-05, ]
- [ -9.40764878E-05, -5.82312015E-03, 3.79409192E-05, ]
- [ -9.40764878E-05, 3.79409192E-05, -5.82312015E-03, ]
pressure_GPa: 1.5850E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.5502E-01, 1.5669E-01, 1.5669E-01, H]
cartesian_forces: # hartree/bohr
- [ -9.14027830E-03, 4.17491849E-03, 4.17491849E-03, ]
- [ 9.14027830E-03, -4.17491849E-03, -4.17491849E-03, ]
force_length_stats: {min: 1.08813867E-02, max: 1.08813867E-02, mean: 1.08813867E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.46628693
2 2.00000 2.51721211
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 65.918E-19; max= 33.752E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.555022327435 0.156693415699 0.156693415699
rms dE/dt= 1.8847E-02; max dE/dt= 2.7421E-02; dE/dt below (all hartree)
1 0.027420834886 -0.012524755468 -0.012524755468
2 -0.027420834891 0.012524755488 0.012524755488
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.88111549781181 0.24875575297245 0.24875575297245
cartesian forces (hartree/bohr) at end:
1 -0.00914027829612 0.00417491849266 0.00417491849266
2 0.00914027829612 -0.00417491849266 -0.00417491849266
frms,max,avg= 6.2823715E-03 9.1402783E-03 7.862E-13 -3.455E-12 -3.455E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.47001196813784 0.21468292255182 0.21468292255182
2 0.47001196813784 -0.21468292255182 -0.21468292255182
frms,max,avg= 3.2305251E-01 4.7001197E-01 4.043E-11 -1.777E-10 -1.777E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26835 Average Vxc (hartree)= -0.45121
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44701
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 6, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.35801471515113E+00
hartree : 9.21084779275282E-02
xc : -7.85267236249449E-01
Ewald energy : -1.04056091700216E+00
psp_core : 6.22030071870939E-03
local_psp : -6.89872975903534E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05935763535777E+00
total_energy_eV : -2.88265872607423E+01
band_energy : -1.74097852198115E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.51531171E-03 sigma(3 2)= 3.79409192E-05
sigma(2 2)= -5.82312015E-03 sigma(3 1)= -9.40764878E-05
sigma(3 3)= -5.82312015E-03 sigma(2 1)= -9.40764878E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.5850E+02 GPa]
- sigma(1 1)= -1.32845035E+02 sigma(3 2)= 1.11626019E+00
- sigma(2 2)= -1.71322081E+02 sigma(3 1)= -2.76782536E+00
- sigma(3 3)= -1.71322081E+02 sigma(2 1)= -2.76782536E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0595639840731 -1.060E+00 8.891E-07 1.743E+00 9.122E-03 9.122E-03
ETOT 2 -1.0611161978863 -1.552E-03 1.098E-09 7.697E-03 6.658E-03 2.465E-03
ETOT 3 -1.0611181606833 -1.963E-06 8.051E-09 9.941E-05 2.290E-04 2.236E-03
ETOT 4 -1.0611181895121 -2.883E-08 1.338E-10 2.186E-08 4.302E-05 2.193E-03
ETOT 5 -1.0611181895172 -5.180E-12 2.894E-14 5.628E-12 7.244E-07 2.192E-03
ETOT 6 -1.0611181895172 -6.661E-16 1.468E-17 4.359E-15 1.033E-08 2.192E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.033E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.52635430E-03 sigma(3 2)= -6.90610302E-05
sigma(2 2)= -5.76074330E-03 sigma(3 1)= 7.21377426E-05
sigma(3 3)= -5.76074330E-03 sigma(2 1)= 7.21377426E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: -6.661E-16, res2: 4.359E-15, residm: 1.468E-17, diffor: 1.033E-08, }
etotal : -1.06111819E+00
entropy : 0.00000000E+00
fermie : 2.58985612E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.52635430E-03, 7.21377426E-05, 7.21377426E-05, ]
- [ 7.21377426E-05, -5.76074330E-03, -6.90610302E-05, ]
- [ 7.21377426E-05, -6.90610302E-05, -5.76074330E-03, ]
pressure_GPa: 1.6719E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.5633E-01, 2.0249E-01, 2.0249E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.19209645E-03, -6.49127946E-04, -6.49127946E-04, ]
- [ 2.19209645E-03, 6.49127946E-04, 6.49127946E-04, ]
force_length_stats: {min: 2.37655655E-03, max: 2.37655655E-03, mean: 2.37655655E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41851237
2 2.00000 2.45404948
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.281E-19; max= 14.681E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.656331218110 0.202490319514 0.202490319514
rms dE/dt= 4.1163E-03; max dE/dt= 6.5763E-03; dE/dt below (all hartree)
1 0.006576289290 0.001947383875 0.001947383875
2 -0.006576289397 -0.001947383798 -0.001947383798
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.04194656572981 0.32145978614039 0.32145978614039
cartesian forces (hartree/bohr) at end:
1 -0.00219209644784 -0.00064912794556 -0.00064912794556
2 0.00219209644784 0.00064912794556 0.00064912794556
frms,max,avg= 1.3721056E-03 2.1920964E-03 1.791E-11 -1.287E-11 -1.287E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.11272212206415 -0.03337949823650 -0.03337949823650
2 0.11272212206415 0.03337949823650 0.03337949823650
frms,max,avg= 7.0556499E-02 1.1272212E-01 9.210E-10 -6.616E-10 -6.616E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25899 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)
-0.44712
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 6, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.39523986939947E+00
hartree : 1.04924636037290E-01
xc : -7.93314004562138E-01
Ewald energy : -1.02295219733245E+00
psp_core : 6.22030071870939E-03
local_psp : -7.51236793778129E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06111818951725E+00
total_energy_eV : -2.88744943757821E+01
band_energy : -1.83242298141674E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.52635430E-03 sigma(3 2)= -6.90610302E-05
sigma(2 2)= -5.76074330E-03 sigma(3 1)= 7.21377426E-05
sigma(3 3)= -5.76074330E-03 sigma(2 1)= 7.21377426E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6719E+02 GPa]
- sigma(1 1)= -1.62590930E+02 sigma(3 2)= -2.03184532E+00
- sigma(2 2)= -1.69486891E+02 sigma(3 1)= 2.12236530E+00
- sigma(3 3)= -1.69486891E+02 sigma(2 1)= 2.12236530E+00
------------------------------------------------------------
NUDGED ELASTIC BAND:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 1.937E-04 Hartree
Moving images of the cell...
================================================================================
NUDGED ELASTIC BAND (IMPROVED TANGENT + STEEPEST-DESCENT) - TIME STEP 7
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0595528701077 -1.060E+00 1.018E-06 1.747E+00 8.947E-03 8.947E-03
ETOT 2 -1.0611088846675 -1.556E-03 1.102E-09 7.725E-03 6.709E-03 2.238E-03
ETOT 3 -1.0611108545784 -1.970E-06 8.167E-09 9.993E-05 2.301E-04 2.008E-03
ETOT 4 -1.0611108835733 -2.899E-08 1.344E-10 2.203E-08 4.321E-05 1.965E-03
ETOT 5 -1.0611108835785 -5.228E-12 2.977E-14 5.623E-12 7.271E-07 1.964E-03
ETOT 6 -1.0611108835785 1.776E-15 1.440E-17 4.357E-15 1.031E-08 1.964E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.031E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.53639131E-03 sigma(3 2)= -7.22469837E-05
sigma(2 2)= -5.76399313E-03 sigma(3 1)= -7.68331350E-05
sigma(3 3)= -5.76399313E-03 sigma(2 1)= -7.68331350E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: 1.776E-15, res2: 4.357E-15, residm: 1.440E-17, diffor: 1.031E-08, }
etotal : -1.06111088E+00
entropy : 0.00000000E+00
fermie : 2.58670784E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.53639131E-03, -7.68331350E-05, -7.68331350E-05, ]
- [ -7.68331350E-05, -5.76399313E-03, -7.22469837E-05, ]
- [ -7.68331350E-05, -7.22469837E-05, -5.76399313E-03, ]
pressure_GPa: 1.6735E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.4425E-01, 2.0166E-01, 2.0166E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.96437884E-03, -8.29142524E-04, -8.29142524E-04, ]
- [ -1.96437884E-03, 8.29142524E-04, 8.29142524E-04, ]
force_length_stats: {min: 2.28773663E-03, max: 2.28773663E-03, mean: 2.28773663E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41889794
2 2.00000 2.44603252
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.378E-19; max= 14.403E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.344248773802 0.201658442893 0.201658442893
rms dE/dt= 3.9625E-03; max dE/dt= 5.8931E-03; dE/dt below (all hartree)
1 -0.005893136471 0.002487427606 0.002487427606
2 0.005893136579 -0.002487427540 -0.002487427540
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.54650581554274 0.32013915569626 0.32013915569626
cartesian forces (hartree/bohr) at end:
1 0.00196437884168 -0.00082914252430 -0.00082914252430
2 -0.00196437884168 0.00082914252430 0.00082914252430
frms,max,avg= 1.3208254E-03 1.9643788E-03 -1.803E-11 -1.107E-11 -1.107E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.10101241293054 -0.04263621928001 -0.04263621928001
2 -0.10101241293054 0.04263621928001 0.04263621928001
frms,max,avg= 6.7919565E-02 1.0101241E-01 -9.274E-10 -5.691E-10 -5.691E-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)= -0.44946
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44632
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 7, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.39570567866998E+00
hartree : 1.05117880239605E-01
xc : -7.93429721942323E-01
Ewald energy : -1.02240009492572E+00
psp_core : 6.22030071870939E-03
local_psp : -7.52324926338755E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06111088357850E+00
total_energy_eV : -2.88742955710784E+01
band_energy : -1.83630997873822E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.53639131E-03 sigma(3 2)= -7.22469837E-05
sigma(2 2)= -5.76399313E-03 sigma(3 1)= -7.68331350E-05
sigma(3 3)= -5.76399313E-03 sigma(2 1)= -7.68331350E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6735E+02 GPa]
- sigma(1 1)= -1.62886229E+02 sigma(3 2)= -2.12557929E+00
- sigma(2 2)= -1.69582504E+02 sigma(3 1)= -2.26050850E+00
- sigma(3 3)= -1.69582504E+02 sigma(2 1)= -2.26050850E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0587305431844 -1.059E+00 2.956E-06 1.135E+00 1.366E-02 1.366E-02
ETOT 2 -1.0595678774294 -8.373E-04 5.708E-10 8.995E-03 5.246E-03 8.416E-03
ETOT 3 -1.0595713347769 -3.457E-06 9.840E-09 4.384E-05 2.011E-04 8.215E-03
ETOT 4 -1.0595713460098 -1.123E-08 1.130E-10 3.468E-08 1.587E-05 8.199E-03
ETOT 5 -1.0595713460191 -9.334E-12 4.782E-14 1.180E-11 6.726E-07 8.199E-03
ETOT 6 -1.0595713460191 -6.661E-15 1.047E-17 3.807E-15 1.880E-08 8.199E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.880E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.67605356E-03 sigma(3 2)= 1.75888215E-05
sigma(2 2)= -5.82501883E-03 sigma(3 1)= 7.28490857E-05
sigma(3 3)= -5.82501883E-03 sigma(2 1)= 7.28490857E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: -6.661E-15, res2: 3.807E-15, residm: 1.047E-17, diffor: 1.880E-08, }
etotal : -1.05957135E+00
entropy : 0.00000000E+00
fermie : 2.64532387E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.67605356E-03, 7.28490857E-05, 7.28490857E-05, ]
- [ 7.28490857E-05, -5.82501883E-03, 1.75888215E-05, ]
- [ 7.28490857E-05, 1.75888215E-05, -5.82501883E-03, ]
pressure_GPa: 1.6011E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.4243E-01, 1.4974E-01, 1.4974E-01, H]
cartesian_forces: # hartree/bohr
- [ 8.19881794E-03, 2.87601022E-03, 2.87601022E-03, ]
- [ -8.19881794E-03, -2.87601022E-03, -2.87601022E-03, ]
force_length_stats: {min: 9.15223936E-03, max: 9.15223936E-03, mean: 9.15223936E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.46885473
2 2.00000 2.52389908
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.638E-19; max= 10.473E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.442428268122 0.149735218210 0.149735218210
rms dE/dt= 1.5852E-02; max dE/dt= 2.4596E-02; dE/dt below (all hartree)
1 -0.024596453830 -0.008628030643 -0.008628030643
2 0.024596453834 0.008628030657 0.008628030657
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.70236886777902 0.23770939439995 0.23770939439995
cartesian forces (hartree/bohr) at end:
1 0.00819881794392 0.00287601021678 0.00287601021678
2 -0.00819881794392 -0.00287601021678 -0.00287601021678
frms,max,avg= 5.2840479E-03 8.1988179E-03 -6.015E-13 -2.302E-12 -2.302E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.42160013441385 0.14789037910868 0.14789037910868
2 -0.42160013441385 -0.14789037910868 -0.14789037910868
frms,max,avg= 2.7171664E-01 4.2160013E-01 -3.093E-11 -1.184E-10 -1.184E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26453 Average Vxc (hartree)= -0.45073
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44792
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 7, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.36456049205211E+00
hartree : 9.47766958439718E-02
xc : -7.86887877127155E-01
Ewald energy : -1.03376351448939E+00
psp_core : 6.22030071870939E-03
local_psp : -7.04477443017393E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05957134601914E+00
total_energy_eV : -2.88324026235838E+01
band_energy : -1.78961135234051E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.67605356E-03 sigma(3 2)= 1.75888215E-05
sigma(2 2)= -5.82501883E-03 sigma(3 1)= 7.28490857E-05
sigma(3 3)= -5.82501883E-03 sigma(2 1)= 7.28490857E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6011E+02 GPa]
- sigma(1 1)= -1.37574222E+02 sigma(3 2)= 5.17480907E-01
- sigma(2 2)= -1.71377942E+02 sigma(3 1)= 2.14329374E+00
- sigma(3 3)= -1.71377942E+02 sigma(2 1)= 2.14329374E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0587308871396 -1.059E+00 2.936E-06 1.135E+00 1.365E-02 1.365E-02
ETOT 2 -1.0595678767657 -8.370E-04 5.675E-10 8.996E-03 5.234E-03 8.416E-03
ETOT 3 -1.0595713347901 -3.458E-06 9.815E-09 4.381E-05 2.014E-04 8.215E-03
ETOT 4 -1.0595713460097 -1.122E-08 1.131E-10 3.462E-08 1.587E-05 8.199E-03
ETOT 5 -1.0595713460191 -9.310E-12 4.762E-14 1.178E-11 6.721E-07 8.199E-03
ETOT 6 -1.0595713460191 -8.216E-15 1.074E-17 3.796E-15 1.879E-08 8.199E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.879E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.67605356E-03 sigma(3 2)= 1.75888215E-05
sigma(2 2)= -5.82501883E-03 sigma(3 1)= -7.28490856E-05
sigma(3 3)= -5.82501883E-03 sigma(2 1)= -7.28490856E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: -8.216E-15, res2: 3.796E-15, residm: 1.074E-17, diffor: 1.879E-08, }
etotal : -1.05957135E+00
entropy : 0.00000000E+00
fermie : 2.64532387E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.67605356E-03, -7.28490856E-05, -7.28490856E-05, ]
- [ -7.28490856E-05, -5.82501883E-03, 1.75888215E-05, ]
- [ -7.28490856E-05, 1.75888215E-05, -5.82501883E-03, ]
pressure_GPa: 1.6011E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.5757E-01, 1.4974E-01, 1.4974E-01, H]
cartesian_forces: # hartree/bohr
- [ -8.19881795E-03, 2.87601022E-03, 2.87601022E-03, ]
- [ 8.19881795E-03, -2.87601022E-03, -2.87601022E-03, ]
force_length_stats: {min: 9.15223936E-03, max: 9.15223936E-03, mean: 9.15223936E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.46885473
2 2.00000 2.52389908
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.720E-19; max= 10.744E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.557571731875 0.149735218211 0.149735218211
rms dE/dt= 1.5852E-02; max dE/dt= 2.4596E-02; dE/dt below (all hartree)
1 0.024596453832 -0.008628030640 -0.008628030640
2 -0.024596453844 0.008628030661 0.008628030661
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.88516275798732 0.23770939440178 0.23770939440178
cartesian forces (hartree/bohr) at end:
1 -0.00819881794610 0.00287601021684 0.00287601021684
2 0.00819881794610 -0.00287601021684 -0.00287601021684
frms,max,avg= 5.2840479E-03 8.1988179E-03 1.999E-12 -3.633E-12 -3.633E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.42160013452606 0.14789037911181 0.14789037911181
2 0.42160013452606 -0.14789037911181 -0.14789037911181
frms,max,avg= 2.7171664E-01 4.2160013E-01 1.028E-10 -1.868E-10 -1.868E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26453 Average Vxc (hartree)= -0.45073
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44827
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 7, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.36456049204463E+00
hartree : 9.47766958413193E-02
xc : -7.86887877125493E-01
Ewald energy : -1.03376351449131E+00
psp_core : 6.22030071870939E-03
local_psp : -7.04477443006919E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05957134601906E+00
total_energy_eV : -2.88324026235816E+01
band_energy : -1.78961135212015E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.67605356E-03 sigma(3 2)= 1.75888215E-05
sigma(2 2)= -5.82501883E-03 sigma(3 1)= -7.28490856E-05
sigma(3 3)= -5.82501883E-03 sigma(2 1)= -7.28490856E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6011E+02 GPa]
- sigma(1 1)= -1.37574222E+02 sigma(3 2)= 5.17480907E-01
- sigma(2 2)= -1.71377942E+02 sigma(3 1)= -2.14329373E+00
- sigma(3 3)= -1.71377942E+02 sigma(2 1)= -2.14329373E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0595534087612 -1.060E+00 8.984E-07 1.747E+00 8.938E-03 8.938E-03
ETOT 2 -1.0611088840568 -1.555E-03 1.103E-09 7.726E-03 6.700E-03 2.238E-03
ETOT 3 -1.0611108545955 -1.971E-06 8.158E-09 9.989E-05 2.302E-04 2.008E-03
ETOT 4 -1.0611108835733 -2.898E-08 1.343E-10 2.202E-08 4.321E-05 1.965E-03
ETOT 5 -1.0611108835785 -5.227E-12 2.962E-14 5.625E-12 7.267E-07 1.964E-03
ETOT 6 -1.0611108835785 0.000E+00 1.451E-17 4.354E-15 1.033E-08 1.964E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.033E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.53639131E-03 sigma(3 2)= -7.22469837E-05
sigma(2 2)= -5.76399313E-03 sigma(3 1)= 7.68331352E-05
sigma(3 3)= -5.76399313E-03 sigma(2 1)= 7.68331352E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: 0.000E+00, res2: 4.354E-15, residm: 1.451E-17, diffor: 1.033E-08, }
etotal : -1.06111088E+00
entropy : 0.00000000E+00
fermie : 2.58670784E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.53639131E-03, 7.68331352E-05, 7.68331352E-05, ]
- [ 7.68331352E-05, -5.76399313E-03, -7.22469837E-05, ]
- [ 7.68331352E-05, -7.22469837E-05, -5.76399313E-03, ]
pressure_GPa: 1.6735E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.5575E-01, 2.0166E-01, 2.0166E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.96437884E-03, -8.29142524E-04, -8.29142524E-04, ]
- [ 1.96437884E-03, 8.29142524E-04, 8.29142524E-04, ]
force_length_stats: {min: 2.28773663E-03, max: 2.28773663E-03, mean: 2.28773663E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41889794
2 2.00000 2.44603252
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.466E-19; max= 14.507E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.655751226195 0.201658442895 0.201658442895
rms dE/dt= 3.9625E-03; max dE/dt= 5.8931E-03; dE/dt below (all hartree)
1 0.005893136468 0.002487427610 0.002487427610
2 -0.005893136579 -0.002487427535 -0.002487427535
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.04102581022226 0.32013915569908 0.32013915569908
cartesian forces (hartree/bohr) at end:
1 -0.00196437884113 -0.00082914252421 -0.00082914252421
2 0.00196437884113 0.00082914252421 0.00082914252421
frms,max,avg= 1.3208254E-03 1.9643788E-03 1.846E-11 -1.248E-11 -1.248E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.10101241290230 -0.04263621927529 -0.04263621927529
2 0.10101241290230 0.04263621927529 0.04263621927529
frms,max,avg= 6.7919565E-02 1.0101241E-01 9.494E-10 -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) = 0.25867 Average Vxc (hartree)= -0.44946
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44722
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 7, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.39570567865388E+00
hartree : 1.05117880234001E-01
xc : -7.93429721938822E-01
Ewald energy : -1.02240009493048E+00
psp_core : 6.22030071870939E-03
local_psp : -7.52324926315777E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06111088357849E+00
total_energy_eV : -2.88742955710782E+01
band_energy : -1.83630997833748E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.53639131E-03 sigma(3 2)= -7.22469837E-05
sigma(2 2)= -5.76399313E-03 sigma(3 1)= 7.68331352E-05
sigma(3 3)= -5.76399313E-03 sigma(2 1)= 7.68331352E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6735E+02 GPa]
- sigma(1 1)= -1.62886229E+02 sigma(3 2)= -2.12557929E+00
- sigma(2 2)= -1.69582504E+02 sigma(3 1)= 2.26050850E+00
- sigma(3 3)= -1.69582504E+02 sigma(2 1)= 2.26050850E+00
------------------------------------------------------------
NUDGED ELASTIC BAND:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 1.105E-04 Hartree
Moving images of the cell...
================================================================================
NUDGED ELASTIC BAND (IMPROVED TANGENT + STEEPEST-DESCENT) - TIME STEP 8
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0595442801621 -1.060E+00 1.029E-06 1.747E+00 8.903E-03 8.903E-03
ETOT 2 -1.0610994318228 -1.555E-03 1.109E-09 7.744E-03 6.742E-03 2.161E-03
ETOT 3 -1.0611014102806 -1.978E-06 8.313E-09 1.001E-04 2.314E-04 1.930E-03
ETOT 4 -1.0611014393229 -2.904E-08 1.344E-10 2.216E-08 4.331E-05 1.886E-03
ETOT 5 -1.0611014393281 -5.273E-12 3.043E-14 5.605E-12 7.292E-07 1.886E-03
ETOT 6 -1.0611014393281 -2.220E-16 1.434E-17 4.332E-15 1.031E-08 1.886E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.031E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.53941117E-03 sigma(3 2)= -7.33393458E-05
sigma(2 2)= -5.76595382E-03 sigma(3 1)= -7.83593722E-05
sigma(3 3)= -5.76595382E-03 sigma(2 1)= -7.83593722E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: -2.220E-16, res2: 4.332E-15, residm: 1.434E-17, diffor: 1.031E-08, }
etotal : -1.06110144E+00
entropy : 0.00000000E+00
fermie : 2.58509064E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.53941117E-03, -7.83593722E-05, -7.83593722E-05, ]
- [ -7.83593722E-05, -5.76595382E-03, -7.33393458E-05, ]
- [ -7.83593722E-05, -7.33393458E-05, -5.76595382E-03, ]
pressure_GPa: 1.6742E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.4514E-01, 2.0084E-01, 2.0084E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.88601385E-03, -9.10672367E-04, -9.10672367E-04, ]
- [ -1.88601385E-03, 9.10672367E-04, 9.10672367E-04, ]
force_length_stats: {min: 2.28378996E-03, max: 2.28378996E-03, mean: 2.28378996E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41936854
2 2.00000 2.45538063
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.868E-19; max= 14.345E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.345141389789 0.200836808484 0.200836808484
rms dE/dt= 3.9556E-03; max dE/dt= 5.6580E-03; dE/dt below (all hartree)
1 -0.005658041498 0.002732017132 0.002732017132
2 0.005658041611 -0.002732017068 -0.002732017068
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.54792287165294 0.31883478508660 0.31883478508660
cartesian forces (hartree/bohr) at end:
1 0.00188601385152 -0.00091067236655 -0.00091067236655
2 -0.00188601385152 0.00091067236655 0.00091067236655
frms,max,avg= 1.3185467E-03 1.8860139E-03 -1.883E-11 -1.068E-11 -1.068E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.09698272345402 -0.04682865198022 -0.04682865198022
2 -0.09698272345402 0.04682865198022 0.04682865198022
frms,max,avg= 6.7802394E-02 9.6982723E-02 -9.681E-10 -5.490E-10 -5.490E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25851 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)
-0.44639
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 8, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.39585194152319E+00
hartree : 1.05190113742203E-01
xc : -7.93471353276845E-01
Ewald energy : -1.02211800390032E+00
psp_core : 6.22030071870939E-03
local_psp : -7.52774438135084E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06110143932815E+00
total_energy_eV : -2.88740385799567E+01
band_energy : -1.83844741144608E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.53941117E-03 sigma(3 2)= -7.33393458E-05
sigma(2 2)= -5.76595382E-03 sigma(3 1)= -7.83593722E-05
sigma(3 3)= -5.76595382E-03 sigma(2 1)= -7.83593722E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6742E+02 GPa]
- sigma(1 1)= -1.62975076E+02 sigma(3 2)= -2.15771768E+00
- sigma(2 2)= -1.69640190E+02 sigma(3 1)= -2.30541194E+00
- sigma(3 3)= -1.69640190E+02 sigma(2 1)= -2.30541194E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0588062560394 -1.059E+00 2.958E-06 1.176E+00 1.320E-02 1.320E-02
ETOT 2 -1.0596811332564 -8.749E-04 1.003E-09 9.213E-03 5.602E-03 7.602E-03
ETOT 3 -1.0596846260926 -3.493E-06 1.016E-08 4.770E-05 2.086E-04 7.393E-03
ETOT 4 -1.0596846384600 -1.237E-08 1.210E-10 3.724E-08 1.707E-05 7.376E-03
ETOT 5 -1.0596846384702 -1.022E-11 5.715E-14 1.251E-11 6.901E-07 7.376E-03
ETOT 6 -1.0596846384702 -3.553E-15 9.292E-18 4.847E-15 1.842E-08 7.376E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.842E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.79707682E-03 sigma(3 2)= 4.24183882E-06
sigma(2 2)= -5.82423697E-03 sigma(3 1)= 5.63223133E-05
sigma(3 3)= -5.82423697E-03 sigma(2 1)= 5.63223133E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: -3.553E-15, res2: 4.847E-15, residm: 9.292E-18, diffor: 1.842E-08, }
etotal : -1.05968464E+00
entropy : 0.00000000E+00
fermie : 2.61863822E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.79707682E-03, 5.63223133E-05, 5.63223133E-05, ]
- [ 5.63223133E-05, -5.82423697E-03, 4.24183882E-06, ]
- [ 5.63223133E-05, 4.24183882E-06, -5.82423697E-03, ]
pressure_GPa: 1.6128E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.4056E-01, 1.4494E-01, 1.4494E-01, H]
cartesian_forces: # hartree/bohr
- [ 7.37604900E-03, 1.96761359E-03, 1.96761359E-03, ]
- [ -7.37604900E-03, -1.96761359E-03, -1.96761359E-03, ]
force_length_stats: {min: 7.88347039E-03, max: 7.88347039E-03, mean: 7.88347039E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47042803
2 2.00000 2.52644955
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.688E-19; max= 92.923E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.440563628735 0.144941867849 0.144941867849
rms dE/dt= 1.3655E-02; max dE/dt= 2.2128E-02; dE/dt below (all hartree)
1 -0.022128146992 -0.005902840771 -0.005902840771
2 0.022128147000 0.005902840784 0.005902840784
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.69940869378003 0.23009979910818 0.23009979910818
cartesian forces (hartree/bohr) at end:
1 0.00737604899869 0.00196761359245 0.00196761359245
2 -0.00737604899869 -0.00196761359245 -0.00196761359245
frms,max,avg= 4.5515237E-03 7.3760490E-03 -1.288E-12 -2.241E-12 -2.241E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.37929165771972 0.10117875048892 0.10117875048892
2 -0.37929165771972 -0.10117875048892 -0.10117875048892
frms,max,avg= 2.3404874E-01 3.7929166E-01 -6.622E-11 -1.152E-10 -1.152E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26186 Average Vxc (hartree)= -0.45040
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44879
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 8, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.36917776830641E+00
hartree : 9.66414715667768E-02
xc : -7.88020967572919E-01
Ewald energy : -1.02899705150140E+00
psp_core : 6.22030071870939E-03
local_psp : -7.14706159987785E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05968463847021E+00
total_energy_eV : -2.88354854679582E+01
band_energy : -1.82339984391986E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.79707682E-03 sigma(3 2)= 4.24183882E-06
sigma(2 2)= -5.82423697E-03 sigma(3 1)= 5.63223133E-05
sigma(3 3)= -5.82423697E-03 sigma(2 1)= 5.63223133E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6128E+02 GPa]
- sigma(1 1)= -1.41134849E+02 sigma(3 2)= 1.24799186E-01
- sigma(2 2)= -1.71354939E+02 sigma(3 1)= 1.65705939E+00
- sigma(3 3)= -1.71354939E+02 sigma(2 1)= 1.65705939E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0588066032140 -1.059E+00 2.952E-06 1.176E+00 1.319E-02 1.319E-02
ETOT 2 -1.0596811326330 -8.745E-04 1.010E-09 9.214E-03 5.590E-03 7.602E-03
ETOT 3 -1.0596846261063 -3.493E-06 1.013E-08 4.766E-05 2.088E-04 7.393E-03
ETOT 4 -1.0596846384600 -1.235E-08 1.209E-10 3.718E-08 1.706E-05 7.376E-03
ETOT 5 -1.0596846384702 -1.020E-11 5.693E-14 1.248E-11 6.895E-07 7.376E-03
ETOT 6 -1.0596846384702 -6.661E-16 9.334E-18 4.810E-15 1.841E-08 7.376E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.841E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.79707682E-03 sigma(3 2)= 4.24183880E-06
sigma(2 2)= -5.82423697E-03 sigma(3 1)= -5.63223131E-05
sigma(3 3)= -5.82423697E-03 sigma(2 1)= -5.63223131E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: -6.661E-16, res2: 4.810E-15, residm: 9.334E-18, diffor: 1.841E-08, }
etotal : -1.05968464E+00
entropy : 0.00000000E+00
fermie : 2.61863822E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.79707682E-03, -5.63223131E-05, -5.63223131E-05, ]
- [ -5.63223131E-05, -5.82423697E-03, 4.24183880E-06, ]
- [ -5.63223131E-05, 4.24183880E-06, -5.82423697E-03, ]
pressure_GPa: 1.6128E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.5944E-01, 1.4494E-01, 1.4494E-01, H]
cartesian_forces: # hartree/bohr
- [ -7.37604900E-03, 1.96761359E-03, 1.96761359E-03, ]
- [ 7.37604900E-03, -1.96761359E-03, -1.96761359E-03, ]
force_length_stats: {min: 7.88347038E-03, max: 7.88347038E-03, mean: 7.88347038E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47042803
2 2.00000 2.52644955
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.374E-19; max= 93.341E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.559436371264 0.144941867849 0.144941867849
rms dE/dt= 1.3655E-02; max dE/dt= 2.2128E-02; dE/dt below (all hartree)
1 0.022128146978 -0.005902840764 -0.005902840764
2 -0.022128146996 0.005902840787 0.005902840787
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.88812293198692 0.23009979910903 0.23009979910903
cartesian forces (hartree/bohr) at end:
1 -0.00737604899561 0.00196761359180 0.00196761359180
2 0.00737604899561 -0.00196761359180 -0.00196761359180
frms,max,avg= 4.5515237E-03 7.3760490E-03 2.995E-12 -3.888E-12 -3.888E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.37929165756136 0.10117875045536 0.10117875045536
2 0.37929165756136 -0.10117875045536 -0.10117875045536
frms,max,avg= 2.3404874E-01 3.7929166E-01 1.540E-10 -1.999E-10 -1.999E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26186 Average Vxc (hartree)= -0.45040
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44915
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 8, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.36917776829378E+00
hartree : 9.66414715624782E-02
xc : -7.88020967570191E-01
Ewald energy : -1.02899705150270E+00
psp_core : 6.22030071870939E-03
local_psp : -7.14706159972235E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05968463847016E+00
total_energy_eV : -2.88354854679567E+01
band_energy : -1.82339984361838E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.79707682E-03 sigma(3 2)= 4.24183880E-06
sigma(2 2)= -5.82423697E-03 sigma(3 1)= -5.63223131E-05
sigma(3 3)= -5.82423697E-03 sigma(2 1)= -5.63223131E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6128E+02 GPa]
- sigma(1 1)= -1.41134849E+02 sigma(3 2)= 1.24799185E-01
- sigma(2 2)= -1.71354939E+02 sigma(3 1)= -1.65705938E+00
- sigma(3 3)= -1.71354939E+02 sigma(2 1)= -1.65705938E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0595448204118 -1.060E+00 9.131E-07 1.746E+00 8.894E-03 8.894E-03
ETOT 2 -1.0610994312142 -1.555E-03 1.109E-09 7.745E-03 6.733E-03 2.161E-03
ETOT 3 -1.0611014102978 -1.979E-06 8.304E-09 1.000E-04 2.316E-04 1.930E-03
ETOT 4 -1.0611014393229 -2.903E-08 1.343E-10 2.215E-08 4.331E-05 1.886E-03
ETOT 5 -1.0611014393281 -5.274E-12 3.028E-14 5.607E-12 7.288E-07 1.886E-03
ETOT 6 -1.0611014393281 -6.661E-15 1.445E-17 4.328E-15 1.033E-08 1.886E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.033E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.53941117E-03 sigma(3 2)= -7.33393458E-05
sigma(2 2)= -5.76595382E-03 sigma(3 1)= 7.83593724E-05
sigma(3 3)= -5.76595382E-03 sigma(2 1)= 7.83593724E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: -6.661E-15, res2: 4.328E-15, residm: 1.445E-17, diffor: 1.033E-08, }
etotal : -1.06110144E+00
entropy : 0.00000000E+00
fermie : 2.58509064E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.53941117E-03, 7.83593724E-05, 7.83593724E-05, ]
- [ 7.83593724E-05, -5.76595382E-03, -7.33393458E-05, ]
- [ 7.83593724E-05, -7.33393458E-05, -5.76595382E-03, ]
pressure_GPa: 1.6742E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.5486E-01, 2.0084E-01, 2.0084E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.88601385E-03, -9.10672366E-04, -9.10672366E-04, ]
- [ 1.88601385E-03, 9.10672366E-04, 9.10672366E-04, ]
force_length_stats: {min: 2.28378996E-03, max: 2.28378996E-03, mean: 2.28378996E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41936854
2 2.00000 2.45538063
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.928E-19; max= 14.452E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.654858610207 0.200836808486 0.200836808486
rms dE/dt= 3.9556E-03; max dE/dt= 5.6580E-03; dE/dt below (all hartree)
1 0.005658041496 0.002732017135 0.002732017135
2 -0.005658041611 -0.002732017063 -0.002732017063
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.03960875411204 0.31883478508986 0.31883478508986
cartesian forces (hartree/bohr) at end:
1 -0.00188601385109 -0.00091067236641 -0.00091067236641
2 0.00188601385109 0.00091067236641 0.00091067236641
frms,max,avg= 1.3185467E-03 1.8860139E-03 1.920E-11 -1.208E-11 -1.208E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.09698272343227 -0.04682865197274 -0.04682865197274
2 0.09698272343227 0.04682865197274 0.04682865197274
frms,max,avg= 6.7802394E-02 9.6982723E-02 9.873E-10 -6.213E-10 -6.213E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25851 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)
-0.44729
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 8, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.39585194150653E+00
hartree : 1.05190113736399E-01
xc : -7.93471353273223E-01
Ewald energy : -1.02211800390542E+00
psp_core : 6.22030071870939E-03
local_psp : -7.52774438111133E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06110143932814E+00
total_energy_eV : -2.88740385799565E+01
band_energy : -1.83844741103915E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.53941117E-03 sigma(3 2)= -7.33393458E-05
sigma(2 2)= -5.76595382E-03 sigma(3 1)= 7.83593724E-05
sigma(3 3)= -5.76595382E-03 sigma(2 1)= 7.83593724E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6742E+02 GPa]
- sigma(1 1)= -1.62975076E+02 sigma(3 2)= -2.15771769E+00
- sigma(2 2)= -1.69640190E+02 sigma(3 1)= 2.30541194E+00
- sigma(3 3)= -1.69640190E+02 sigma(2 1)= 2.30541194E+00
------------------------------------------------------------
NUDGED ELASTIC BAND:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 6.137E-05 Hartree
Moving images of the cell...
================================================================================
NUDGED ELASTIC BAND (IMPROVED TANGENT + STEEPEST-DESCENT) - TIME STEP 9
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0595353375791 -1.060E+00 1.039E-06 1.747E+00 8.841E-03 8.841E-03
ETOT 2 -1.0610901333534 -1.555E-03 1.114E-09 7.765E-03 6.776E-03 2.065E-03
ETOT 3 -1.0610921202914 -1.987E-06 8.444E-09 1.002E-04 2.328E-04 1.832E-03
ETOT 4 -1.0610921493929 -2.910E-08 1.344E-10 2.229E-08 4.343E-05 1.789E-03
ETOT 5 -1.0610921493983 -5.332E-12 3.110E-14 5.589E-12 7.316E-07 1.789E-03
ETOT 6 -1.0610921493983 5.107E-15 1.425E-17 4.313E-15 1.031E-08 1.789E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.031E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54339644E-03 sigma(3 2)= -7.46653961E-05
sigma(2 2)= -5.76800974E-03 sigma(3 1)= -8.02650041E-05
sigma(3 3)= -5.76800974E-03 sigma(2 1)= -8.02650041E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: 5.107E-15, res2: 4.313E-15, residm: 1.425E-17, diffor: 1.031E-08, }
etotal : -1.06109215E+00
entropy : 0.00000000E+00
fermie : 2.58328831E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.54339644E-03, -8.02650041E-05, -8.02650041E-05, ]
- [ -8.02650041E-05, -5.76800974E-03, -7.46653961E-05, ]
- [ -8.02650041E-05, -7.46653961E-05, -5.76800974E-03, ]
pressure_GPa: 1.6750E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.4598E-01, 2.0002E-01, 2.0002E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.78854397E-03, -1.00345200E-03, -1.00345200E-03, ]
- [ -1.78854397E-03, 1.00345200E-03, 1.00345200E-03, ]
force_length_stats: {min: 2.28313848E-03, max: 2.28313848E-03, mean: 2.28313848E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41982592
2 2.00000 2.46364301
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.457E-19; max= 14.251E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.345978745403 0.200022836779 0.200022836779
rms dE/dt= 3.9545E-03; max dE/dt= 5.3656E-03; dE/dt below (all hartree)
1 -0.005365631837 0.003010356026 0.003010356026
2 0.005365631954 -0.003010355964 -0.003010355964
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.54925220017100 0.31754257926343 0.31754257926343
cartesian forces (hartree/bohr) at end:
1 0.00178854396521 -0.00100345199833 -0.00100345199833
2 -0.00178854396521 0.00100345199833 0.00100345199833
frms,max,avg= 1.3181706E-03 1.7885440E-03 -1.945E-11 -1.030E-11 -1.030E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.09197062080106 -0.05159957206871 -0.05159957206871
2 -0.09197062080106 0.05159957206871 0.05159957206871
frms,max,avg= 6.7783053E-02 9.1970621E-02 -1.000E-09 -5.296E-10 -5.296E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25833 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)
-0.44647
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 9, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.39603745925813E+00
hartree : 1.05277120549323E-01
xc : -7.93522045538545E-01
Ewald energy : -1.02180307130575E+00
psp_core : 6.22030071870939E-03
local_psp : -7.53301913080141E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06109214939828E+00
total_energy_eV : -2.88737857881090E+01
band_energy : -1.84079620101502E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54339644E-03 sigma(3 2)= -7.46653961E-05
sigma(2 2)= -5.76800974E-03 sigma(3 1)= -8.02650041E-05
sigma(3 3)= -5.76800974E-03 sigma(2 1)= -8.02650041E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6750E+02 GPa]
- sigma(1 1)= -1.63092327E+02 sigma(3 2)= -2.19673143E+00
- sigma(2 2)= -1.69700677E+02 sigma(3 1)= -2.36147755E+00
- sigma(3 3)= -1.69700677E+02 sigma(2 1)= -2.36147755E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0588391069446 -1.059E+00 2.958E-06 1.205E+00 1.280E-02 1.280E-02
ETOT 2 -1.0597403768146 -9.013E-04 9.936E-10 9.362E-03 5.843E-03 6.956E-03
ETOT 3 -1.0597438934257 -3.517E-06 1.039E-08 5.047E-05 2.134E-04 6.743E-03
ETOT 4 -1.0597439066143 -1.319E-08 1.282E-10 3.899E-08 1.789E-05 6.725E-03
ETOT 5 -1.0597439066252 -1.086E-11 7.152E-14 1.316E-11 6.983E-07 6.724E-03
ETOT 6 -1.0597439066252 -4.663E-15 1.220E-17 6.228E-15 1.802E-08 6.724E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.802E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.88377671E-03 sigma(3 2)= -4.45134390E-06
sigma(2 2)= -5.82277186E-03 sigma(3 1)= 4.42017522E-05
sigma(3 3)= -5.82277186E-03 sigma(2 1)= 4.42017522E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: -4.663E-15, res2: 6.228E-15, residm: 1.220E-17, diffor: 1.802E-08, }
etotal : -1.05974391E+00
entropy : 0.00000000E+00
fermie : 2.60036320E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.88377671E-03, 4.42017522E-05, 4.42017522E-05, ]
- [ 4.42017522E-05, -5.82277186E-03, -4.45134390E-06, ]
- [ 4.42017522E-05, -4.45134390E-06, -5.82277186E-03, ]
pressure_GPa: 1.6210E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.3930E-01, 1.4166E-01, 1.4166E-01, H]
cartesian_forces: # hartree/bohr
- [ 6.72435807E-03, 1.34659254E-03, 1.34659254E-03, ]
- [ -6.72435807E-03, -1.34659254E-03, -1.34659254E-03, ]
force_length_stats: {min: 6.98882067E-03, max: 6.98882067E-03, mean: 6.98882067E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47142959
2 2.00000 2.52603372
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.438E-19; max= 12.203E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.439304108207 0.141662511861 0.141662511861
rms dE/dt= 1.2105E-02; max dE/dt= 2.0173E-02; dE/dt below (all hartree)
1 -0.020173074206 -0.004039777613 -0.004039777613
2 0.020173074216 0.004039777626 0.004039777626
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.69740916510982 0.22489371776608 0.22489371776608
cartesian forces (hartree/bohr) at end:
1 0.00672435807026 0.00134659253993 0.00134659253993
2 -0.00672435807026 -0.00134659253993 -0.00134659253993
frms,max,avg= 4.0349975E-03 6.7243581E-03 -1.714E-12 -2.218E-12 -2.218E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.34578036561618 0.06924456668261 0.06924456668261
2 -0.34578036561618 -0.06924456668261 -0.06924456668261
frms,max,avg= 2.0748790E-01 3.4578037E-01 -8.815E-11 -1.141E-10 -1.141E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26004 Average Vxc (hartree)= -0.45018
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44939
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 9, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.37234818292635E+00
hartree : 9.79150589797837E-02
xc : -7.88794904326668E-01
Ewald energy : -1.02572589373082E+00
psp_core : 6.22030071870939E-03
local_psp : -7.21706651192510E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05974390662516E+00
total_energy_eV : -2.88370982364731E+01
band_energy : -1.84645369701555E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.88377671E-03 sigma(3 2)= -4.45134390E-06
sigma(2 2)= -5.82277186E-03 sigma(3 1)= 4.42017522E-05
sigma(3 3)= -5.82277186E-03 sigma(2 1)= 4.42017522E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6210E+02 GPa]
- sigma(1 1)= -1.43685647E+02 sigma(3 2)= -1.30963037E-01
- sigma(2 2)= -1.71311834E+02 sigma(3 1)= 1.30046023E+00
- sigma(3 3)= -1.71311834E+02 sigma(2 1)= 1.30046023E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0588394570951 -1.059E+00 2.962E-06 1.205E+00 1.279E-02 1.279E-02
ETOT 2 -1.0597403762158 -9.009E-04 1.001E-09 9.363E-03 5.832E-03 6.956E-03
ETOT 3 -1.0597438934396 -3.517E-06 1.036E-08 5.043E-05 2.137E-04 6.743E-03
ETOT 4 -1.0597439066143 -1.317E-08 1.281E-10 3.892E-08 1.789E-05 6.725E-03
ETOT 5 -1.0597439066251 -1.084E-11 7.061E-14 1.312E-11 6.977E-07 6.724E-03
ETOT 6 -1.0597439066251 -3.775E-15 1.186E-17 6.159E-15 1.802E-08 6.724E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.802E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.88377671E-03 sigma(3 2)= -4.45134385E-06
sigma(2 2)= -5.82277186E-03 sigma(3 1)= -4.42017520E-05
sigma(3 3)= -5.82277186E-03 sigma(2 1)= -4.42017520E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: -3.775E-15, res2: 6.159E-15, residm: 1.186E-17, diffor: 1.802E-08, }
etotal : -1.05974391E+00
entropy : 0.00000000E+00
fermie : 2.60036320E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.88377671E-03, -4.42017520E-05, -4.42017520E-05, ]
- [ -4.42017520E-05, -5.82277186E-03, -4.45134385E-06, ]
- [ -4.42017520E-05, -4.45134385E-06, -5.82277186E-03, ]
pressure_GPa: 1.6210E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.6070E-01, 1.4166E-01, 1.4166E-01, H]
cartesian_forces: # hartree/bohr
- [ -6.72435807E-03, 1.34659254E-03, 1.34659254E-03, ]
- [ 6.72435807E-03, -1.34659254E-03, -1.34659254E-03, ]
force_length_stats: {min: 6.98882067E-03, max: 6.98882067E-03, mean: 6.98882067E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47142959
2 2.00000 2.52603372
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.510E-19; max= 11.855E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.560695891791 0.141662511863 0.141662511863
rms dE/dt= 1.2105E-02; max dE/dt= 2.0173E-02; dE/dt below (all hartree)
1 0.020173074190 -0.004039777608 -0.004039777608
2 -0.020173074210 0.004039777631 0.004039777631
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.89012246065757 0.22489371776819 0.22489371776819
cartesian forces (hartree/bohr) at end:
1 -0.00672435806666 0.00134659253986 0.00134659253986
2 0.00672435806666 -0.00134659253986 -0.00134659253986
frms,max,avg= 4.0349975E-03 6.7243581E-03 3.237E-12 -3.892E-12 -3.892E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.34578036543075 0.06924456667906 0.06924456667906
2 0.34578036543075 -0.06924456667906 -0.06924456667906
frms,max,avg= 2.0748790E-01 3.4578037E-01 1.664E-10 -2.001E-10 -2.001E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26004 Average Vxc (hartree)= -0.45018
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44975
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 9, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.37234818291439E+00
hartree : 9.79150589754097E-02
xc : -7.88794904323954E-01
Ewald energy : -1.02572589373268E+00
psp_core : 6.22030071870939E-03
local_psp : -7.21706651176990E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05974390662511E+00
total_energy_eV : -2.88370982364718E+01
band_energy : -1.84645369665305E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.88377671E-03 sigma(3 2)= -4.45134385E-06
sigma(2 2)= -5.82277186E-03 sigma(3 1)= -4.42017520E-05
sigma(3 3)= -5.82277186E-03 sigma(2 1)= -4.42017520E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6210E+02 GPa]
- sigma(1 1)= -1.43685647E+02 sigma(3 2)= -1.30963036E-01
- sigma(2 2)= -1.71311834E+02 sigma(3 1)= -1.30046022E+00
- sigma(3 3)= -1.71311834E+02 sigma(2 1)= -1.30046022E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0595358792775 -1.060E+00 9.270E-07 1.747E+00 8.832E-03 8.832E-03
ETOT 2 -1.0610901327471 -1.554E-03 1.115E-09 7.766E-03 6.767E-03 2.065E-03
ETOT 3 -1.0610921203087 -1.988E-06 8.435E-09 1.002E-04 2.329E-04 1.832E-03
ETOT 4 -1.0610921493930 -2.908E-08 1.344E-10 2.228E-08 4.342E-05 1.789E-03
ETOT 5 -1.0610921493983 -5.320E-12 3.095E-14 5.590E-12 7.312E-07 1.789E-03
ETOT 6 -1.0610921493983 -9.104E-15 1.436E-17 4.309E-15 1.033E-08 1.789E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.033E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54339644E-03 sigma(3 2)= -7.46653961E-05
sigma(2 2)= -5.76800974E-03 sigma(3 1)= 8.02650042E-05
sigma(3 3)= -5.76800974E-03 sigma(2 1)= 8.02650042E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: -9.104E-15, res2: 4.309E-15, residm: 1.436E-17, diffor: 1.033E-08, }
etotal : -1.06109215E+00
entropy : 0.00000000E+00
fermie : 2.58328831E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.54339644E-03, 8.02650042E-05, 8.02650042E-05, ]
- [ 8.02650042E-05, -5.76800974E-03, -7.46653961E-05, ]
- [ 8.02650042E-05, -7.46653961E-05, -5.76800974E-03, ]
pressure_GPa: 1.6750E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.5402E-01, 2.0002E-01, 2.0002E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.78854396E-03, -1.00345200E-03, -1.00345200E-03, ]
- [ 1.78854396E-03, 1.00345200E-03, 1.00345200E-03, ]
force_length_stats: {min: 2.28313848E-03, max: 2.28313848E-03, mean: 2.28313848E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41982592
2 2.00000 2.46364301
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.493E-19; max= 14.362E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.654021254594 0.200022836781 0.200022836781
rms dE/dt= 3.9545E-03; max dE/dt= 5.3656E-03; dE/dt below (all hartree)
1 0.005365631835 0.003010356030 0.003010356030
2 -0.005365631954 -0.003010355960 -0.003010355960
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.03827942559392 0.31754257926679 0.31754257926679
cartesian forces (hartree/bohr) at end:
1 -0.00178854396480 -0.00100345199822 -0.00100345199822
2 0.00178854396480 0.00100345199822 0.00100345199822
frms,max,avg= 1.3181706E-03 1.7885440E-03 1.978E-11 -1.170E-11 -1.170E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.09197062078020 -0.05159957206266 -0.05159957206266
2 0.09197062078020 0.05159957206266 0.05159957206266
frms,max,avg= 6.7783053E-02 9.1970621E-02 1.017E-09 -6.017E-10 -6.017E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25833 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)
-0.44737
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 9, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.39603745924117E+00
hartree : 1.05277120543416E-01
xc : -7.93522045534858E-01
Ewald energy : -1.02180307131096E+00
psp_core : 6.22030071870939E-03
local_psp : -7.53301913055759E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06109214939828E+00
total_energy_eV : -2.88737857881091E+01
band_energy : -1.84079620060328E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54339644E-03 sigma(3 2)= -7.46653961E-05
sigma(2 2)= -5.76800974E-03 sigma(3 1)= 8.02650042E-05
sigma(3 3)= -5.76800974E-03 sigma(2 1)= 8.02650042E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6750E+02 GPa]
- sigma(1 1)= -1.63092326E+02 sigma(3 2)= -2.19673143E+00
- sigma(2 2)= -1.69700677E+02 sigma(3 1)= 2.36147756E+00
- sigma(3 3)= -1.69700677E+02 sigma(2 1)= 2.36147756E+00
------------------------------------------------------------
NUDGED ELASTIC BAND:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 3.428E-05 Hartree
Moving images of the cell...
================================================================================
NUDGED ELASTIC BAND (IMPROVED TANGENT + STEEPEST-DESCENT) - TIME STEP 10
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0595284538261 -1.060E+00 1.049E-06 1.746E+00 8.824E-03 8.824E-03
ETOT 2 -1.0610819303038 -1.553E-03 1.119E-09 7.780E-03 6.802E-03 2.022E-03
ETOT 3 -1.0610839245297 -1.994E-06 8.560E-09 1.003E-04 2.340E-04 1.788E-03
ETOT 4 -1.0610839536549 -2.913E-08 1.343E-10 2.240E-08 4.350E-05 1.745E-03
ETOT 5 -1.0610839536603 -5.373E-12 3.166E-14 5.571E-12 7.336E-07 1.744E-03
ETOT 6 -1.0610839536603 1.776E-15 1.419E-17 4.294E-15 1.031E-08 1.744E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.031E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54498798E-03 sigma(3 2)= -7.52511677E-05
sigma(2 2)= -5.76938800E-03 sigma(3 1)= -8.10643323E-05
sigma(3 3)= -5.76938800E-03 sigma(2 1)= -8.10643323E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: 4.294E-15, residm: 1.419E-17, diffor: 1.031E-08, }
etotal : -1.06108395E+00
entropy : 0.00000000E+00
fermie : 2.58216695E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.54498798E-03, -8.10643323E-05, -8.10643323E-05, ]
- [ -8.10643323E-05, -5.76938800E-03, -7.52511677E-05, ]
- [ -8.10643323E-05, -7.52511677E-05, -5.76938800E-03, ]
pressure_GPa: 1.6754E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.4674E-01, 1.9935E-01, 1.9935E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.74435463E-03, -1.05606358E-03, -1.05606358E-03, ]
- [ -1.74435463E-03, 1.05606358E-03, 1.05606358E-03, ]
force_length_stats: {min: 2.29636966E-03, max: 2.29636966E-03, mean: 2.29636966E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42022664
2 2.00000 2.46330407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.038E-19; max= 14.189E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.346743919723 0.199352672793 0.199352672793
rms dE/dt= 3.9774E-03; max dE/dt= 5.2331E-03; dE/dt below (all hartree)
1 -0.005233063820 0.003168190770 0.003168190770
2 0.005233063940 -0.003168190710 -0.003168190710
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.55046693860326 0.31647867274064 0.31647867274064
cartesian forces (hartree/bohr) at end:
1 0.00174435462663 -0.00105606358012 -0.00105606358012
2 -0.00174435462663 0.00105606358012 0.00105606358012
frms,max,avg= 1.3258096E-03 1.7443546E-03 -1.994E-11 -9.994E-12 -9.994E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.08969831384009 -0.05430496815192 -0.05430496815192
2 -0.08969831384009 0.05430496815192 0.05430496815192
frms,max,avg= 6.8175867E-02 8.9698314E-02 -1.025E-09 -5.139E-10 -5.139E-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)= -0.44941
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: 2, timimage: 10, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.39611295894369E+00
hartree : 1.05319646896531E-01
xc : -7.93545945235697E-01
Ewald energy : -1.02160778211953E+00
psp_core : 6.22030071870939E-03
local_psp : -7.53583132863997E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06108395366030E+00
total_energy_eV : -2.88735627707369E+01
band_energy : -1.84231825931383E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54498798E-03 sigma(3 2)= -7.52511677E-05
sigma(2 2)= -5.76938800E-03 sigma(3 1)= -8.10643323E-05
sigma(3 3)= -5.76938800E-03 sigma(2 1)= -8.10643323E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6754E+02 GPa]
- sigma(1 1)= -1.63139151E+02 sigma(3 2)= -2.21396542E+00
- sigma(2 2)= -1.69741227E+02 sigma(3 1)= -2.38499460E+00
- sigma(3 3)= -1.69741227E+02 sigma(2 1)= -2.38499460E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0588521240673 -1.059E+00 2.958E-06 1.225E+00 1.248E-02 1.248E-02
ETOT 2 -1.0597712066776 -9.191E-04 9.867E-10 9.463E-03 6.004E-03 6.475E-03
ETOT 3 -1.0597747393563 -3.533E-06 1.055E-08 5.238E-05 2.162E-04 6.259E-03
ETOT 4 -1.0597747531126 -1.376E-08 1.339E-10 4.018E-08 1.842E-05 6.241E-03
ETOT 5 -1.0597747531240 -1.133E-11 8.822E-14 1.373E-11 7.033E-07 6.240E-03
ETOT 6 -1.0597747531240 -4.219E-15 1.907E-17 8.089E-15 1.725E-08 6.240E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.725E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.94387164E-03 sigma(3 2)= -1.00998905E-05
sigma(2 2)= -5.82137963E-03 sigma(3 1)= 3.56621034E-05
sigma(3 3)= -5.82137963E-03 sigma(2 1)= 3.56621034E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: -4.219E-15, res2: 8.089E-15, residm: 1.907E-17, diffor: 1.725E-08, }
etotal : -1.05977475E+00
entropy : 0.00000000E+00
fermie : 2.58799852E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.94387164E-03, 3.56621034E-05, 3.56621034E-05, ]
- [ 3.56621034E-05, -5.82137963E-03, -1.00998905E-05, ]
- [ 3.56621034E-05, -1.00998905E-05, -5.82137963E-03, ]
pressure_GPa: 1.6267E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.3851E-01, 1.3942E-01, 1.3942E-01, H]
cartesian_forces: # hartree/bohr
- [ 6.24018125E-03, 9.28108633E-04, 9.28108633E-04, ]
- [ -6.24018125E-03, -9.28108633E-04, -9.28108633E-04, ]
force_length_stats: {min: 6.37672591E-03, max: 6.37672591E-03, mean: 6.37672591E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47209711
2 2.00000 2.52539612
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 62.154E-19; max= 19.072E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.438505747750 0.139418190962 0.139418190962
rms dE/dt= 1.1045E-02; max dE/dt= 1.8721E-02; dE/dt below (all hartree)
1 -0.018720543752 -0.002784325891 -0.002784325891
2 0.018720543772 0.002784325905 0.002784325905
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.69614174263441 0.22133078735931 0.22133078735931
cartesian forces (hartree/bohr) at end:
1 0.00624018125404 0.00092810863254 0.00092810863254
2 -0.00624018125404 -0.00092810863254 -0.00092810863254
frms,max,avg= 3.6816044E-03 6.2401813E-03 -3.237E-12 -2.312E-12 -2.312E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.32088299477611 0.04772526075156 0.04772526075156
2 -0.32088299477611 -0.04772526075156 -0.04772526075156
frms,max,avg= 1.8931570E-01 3.2088299E-01 -1.665E-10 -1.189E-10 -1.189E-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)= -0.45002
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44979
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 10, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.37448602705380E+00
hartree : 9.87718001165633E-02
xc : -7.89315448802849E-01
Ewald energy : -1.02351029205346E+00
psp_core : 6.22030071870939E-03
local_psp : -7.26427140156741E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05977475312397E+00
total_energy_eV : -2.88379376123932E+01
band_energy : -1.86202249708552E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.94387164E-03 sigma(3 2)= -1.00998905E-05
sigma(2 2)= -5.82137963E-03 sigma(3 1)= 3.56621034E-05
sigma(3 3)= -5.82137963E-03 sigma(2 1)= 3.56621034E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6267E+02 GPa]
- sigma(1 1)= -1.45453701E+02 sigma(3 2)= -2.97148988E-01
- sigma(2 2)= -1.71270873E+02 sigma(3 1)= 1.04921513E+00
- sigma(3 3)= -1.71270873E+02 sigma(2 1)= 1.04921513E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0588524766459 -1.059E+00 2.969E-06 1.225E+00 1.247E-02 1.247E-02
ETOT 2 -1.0597712060942 -9.187E-04 9.940E-10 9.464E-03 5.993E-03 6.475E-03
ETOT 3 -1.0597747393705 -3.533E-06 1.053E-08 5.234E-05 2.165E-04 6.259E-03
ETOT 4 -1.0597747531126 -1.374E-08 1.338E-10 4.012E-08 1.842E-05 6.241E-03
ETOT 5 -1.0597747531239 -1.130E-11 8.726E-14 1.369E-11 7.027E-07 6.240E-03
ETOT 6 -1.0597747531239 -4.219E-15 1.859E-17 7.987E-15 1.725E-08 6.240E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.725E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.94387164E-03 sigma(3 2)= -1.00998905E-05
sigma(2 2)= -5.82137963E-03 sigma(3 1)= -3.56621030E-05
sigma(3 3)= -5.82137963E-03 sigma(2 1)= -3.56621030E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: -4.219E-15, res2: 7.987E-15, residm: 1.859E-17, diffor: 1.725E-08, }
etotal : -1.05977475E+00
entropy : 0.00000000E+00
fermie : 2.58799852E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.94387164E-03, -3.56621030E-05, -3.56621030E-05, ]
- [ -3.56621030E-05, -5.82137963E-03, -1.00998905E-05, ]
- [ -3.56621030E-05, -1.00998905E-05, -5.82137963E-03, ]
pressure_GPa: 1.6267E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.6149E-01, 1.3942E-01, 1.3942E-01, H]
cartesian_forces: # hartree/bohr
- [ -6.24018125E-03, 9.28108632E-04, 9.28108632E-04, ]
- [ 6.24018125E-03, -9.28108632E-04, -9.28108632E-04, ]
force_length_stats: {min: 6.37672590E-03, max: 6.37672590E-03, mean: 6.37672590E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47209711
2 2.00000 2.52539612
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.728E-19; max= 18.593E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.561494252249 0.139418190963 0.139418190963
rms dE/dt= 1.1045E-02; max dE/dt= 1.8721E-02; dE/dt below (all hartree)
1 0.018720543727 -0.002784325885 -0.002784325885
2 -0.018720543749 0.002784325906 0.002784325906
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.89138988313308 0.22133078736096 0.22133078736096
cartesian forces (hartree/bohr) at end:
1 -0.00624018124603 0.00092810863178 0.00092810863178
2 0.00624018124603 -0.00092810863178 -0.00092810863178
frms,max,avg= 3.6816044E-03 6.2401812E-03 3.800E-12 -3.597E-12 -3.597E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.32088299436435 0.04772526071263 0.04772526071263
2 0.32088299436435 -0.04772526071263 -0.04772526071263
frms,max,avg= 1.8931569E-01 3.2088299E-01 1.954E-10 -1.850E-10 -1.850E-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)= -0.45002
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45015
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 10, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.37448602703841E+00
hartree : 9.87718001111410E-02
xc : -7.89315448799454E-01
Ewald energy : -1.02351029205507E+00
psp_core : 6.22030071870939E-03
local_psp : -7.26427140137674E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05977475312394E+00
total_energy_eV : -2.88379376123921E+01
band_energy : -1.86202249669033E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.94387164E-03 sigma(3 2)= -1.00998905E-05
sigma(2 2)= -5.82137963E-03 sigma(3 1)= -3.56621030E-05
sigma(3 3)= -5.82137963E-03 sigma(2 1)= -3.56621030E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6267E+02 GPa]
- sigma(1 1)= -1.45453701E+02 sigma(3 2)= -2.97148988E-01
- sigma(2 2)= -1.71270873E+02 sigma(3 1)= -1.04921512E+00
- sigma(3 3)= -1.71270873E+02 sigma(2 1)= -1.04921512E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0595289970409 -1.060E+00 9.399E-07 1.746E+00 8.815E-03 8.815E-03
ETOT 2 -1.0610819296978 -1.553E-03 1.120E-09 7.781E-03 6.793E-03 2.022E-03
ETOT 3 -1.0610839245471 -1.995E-06 8.551E-09 1.003E-04 2.341E-04 1.788E-03
ETOT 4 -1.0610839536549 -2.911E-08 1.343E-10 2.238E-08 4.349E-05 1.745E-03
ETOT 5 -1.0610839536603 -5.366E-12 3.150E-14 5.572E-12 7.333E-07 1.744E-03
ETOT 6 -1.0610839536603 3.775E-15 1.430E-17 4.289E-15 1.033E-08 1.744E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.033E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54498798E-03 sigma(3 2)= -7.52511677E-05
sigma(2 2)= -5.76938800E-03 sigma(3 1)= 8.10643324E-05
sigma(3 3)= -5.76938800E-03 sigma(2 1)= 8.10643324E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: 3.775E-15, res2: 4.289E-15, residm: 1.430E-17, diffor: 1.033E-08, }
etotal : -1.06108395E+00
entropy : 0.00000000E+00
fermie : 2.58216695E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.54498798E-03, 8.10643324E-05, 8.10643324E-05, ]
- [ 8.10643324E-05, -5.76938800E-03, -7.52511677E-05, ]
- [ 8.10643324E-05, -7.52511677E-05, -5.76938800E-03, ]
pressure_GPa: 1.6754E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.5326E-01, 1.9935E-01, 1.9935E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.74435463E-03, -1.05606358E-03, -1.05606358E-03, ]
- [ 1.74435463E-03, 1.05606358E-03, 1.05606358E-03, ]
force_length_stats: {min: 2.29636966E-03, max: 2.29636966E-03, mean: 2.29636966E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42022664
2 2.00000 2.46330407
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.062E-19; max= 14.304E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.653256080274 0.199352672795 0.199352672795
rms dE/dt= 3.9774E-03; max dE/dt= 5.2331E-03; dE/dt below (all hartree)
1 0.005233063818 0.003168190774 0.003168190774
2 -0.005233063940 -0.003168190706 -0.003168190706
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.03706468716175 0.31647867274430 0.31647867274430
cartesian forces (hartree/bohr) at end:
1 -0.00174435462627 -0.00105606357999 -0.00105606357999
2 0.00174435462627 0.00105606357999 0.00105606357999
frms,max,avg= 1.3258096E-03 1.7443546E-03 2.023E-11 -1.139E-11 -1.139E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.08969831382171 -0.05430496814533 -0.05430496814533
2 0.08969831382171 0.05430496814533 0.05430496814533
frms,max,avg= 6.8175867E-02 8.9698314E-02 1.040E-09 -5.858E-10 -5.858E-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)= -0.44941
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44742
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 10, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.39611295892636E+00
hartree : 1.05319646890491E-01
xc : -7.93545945231927E-01
Ewald energy : -1.02160778212492E+00
psp_core : 6.22030071870939E-03
local_psp : -7.53583132839006E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06108395366029E+00
total_energy_eV : -2.88735627707367E+01
band_energy : -1.84231825889690E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54498798E-03 sigma(3 2)= -7.52511677E-05
sigma(2 2)= -5.76938800E-03 sigma(3 1)= 8.10643324E-05
sigma(3 3)= -5.76938800E-03 sigma(2 1)= 8.10643324E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6754E+02 GPa]
- sigma(1 1)= -1.63139151E+02 sigma(3 2)= -2.21396542E+00
- sigma(2 2)= -1.69741227E+02 sigma(3 1)= 2.38499460E+00
- sigma(3 3)= -1.69741227E+02 sigma(2 1)= 2.38499460E+00
------------------------------------------------------------
NUDGED ELASTIC BAND:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 1.952E-05 Hartree
Moving images of the cell...
================================================================================
NUDGED ELASTIC BAND (IMPROVED TANGENT + STEEPEST-DESCENT) - TIME STEP 11
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0595228053443 -1.060E+00 1.057E-06 1.745E+00 8.812E-03 8.812E-03
ETOT 2 -1.0610751491117 -1.552E-03 1.123E-09 7.793E-03 6.823E-03 1.988E-03
ETOT 3 -1.0610771493654 -2.000E-06 8.655E-09 1.003E-04 2.349E-04 1.753E-03
ETOT 4 -1.0610771785086 -2.914E-08 1.342E-10 2.248E-08 4.355E-05 1.710E-03
ETOT 5 -1.0610771785140 -5.404E-12 3.212E-14 5.557E-12 7.355E-07 1.709E-03
ETOT 6 -1.0610771785140 -2.887E-15 1.413E-17 4.279E-15 1.031E-08 1.709E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.031E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54624889E-03 sigma(3 2)= -7.57042740E-05
sigma(2 2)= -5.77048659E-03 sigma(3 1)= -8.16835677E-05
sigma(3 3)= -5.77048659E-03 sigma(2 1)= -8.16835677E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: -2.887E-15, res2: 4.279E-15, residm: 1.413E-17, diffor: 1.031E-08, }
etotal : -1.06107718E+00
entropy : 0.00000000E+00
fermie : 2.58126210E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.54624889E-03, -8.16835677E-05, -8.16835677E-05, ]
- [ -8.16835677E-05, -5.77048659E-03, -7.57042740E-05, ]
- [ -8.16835677E-05, -7.57042740E-05, -5.77048659E-03, ]
pressure_GPa: 1.6757E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.4737E-01, 1.9881E-01, 1.9881E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.70944298E-03, -1.09795784E-03, -1.09795784E-03, ]
- [ -1.70944298E-03, 1.09795784E-03, 1.09795784E-03, ]
force_length_stats: {min: 2.30937614E-03, max: 2.30937614E-03, mean: 2.30937614E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42055618
2 2.00000 2.47027951
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.534E-19; max= 14.129E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.347369173364 0.198805509583 0.198805509583
rms dE/dt= 4.0000E-03; max dE/dt= 5.1283E-03; dE/dt below (all hartree)
1 -0.005128328884 0.003293873551 0.003293873551
2 0.005128329005 -0.003293873492 -0.003293873492
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.55145954853234 0.31561003383990 0.31561003383990
cartesian forces (hartree/bohr) at end:
1 0.00170944298146 -0.00109795784048 -0.00109795784048
2 -0.00170944298146 0.00109795784048 0.00109795784048
frms,max,avg= 1.3333189E-03 1.7094430E-03 -2.029E-11 -9.749E-12 -9.749E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.08790308501593 -0.05645925745540 -0.05645925745540
2 -0.08790308501593 0.05645925745540 0.05645925745540
frms,max,avg= 6.8562011E-02 8.7903085E-02 -1.043E-09 -5.013E-10 -5.013E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25813 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)
-0.44657
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 11, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.39617156933338E+00
hartree : 1.05353280332216E-01
xc : -7.93564786154357E-01
Ewald energy : -1.02145020241093E+00
psp_core : 6.22030071870939E-03
local_psp : -7.53807340333059E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06107717851404E+00
total_energy_eV : -2.88733784096312E+01
band_energy : -1.84355017424255E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54624889E-03 sigma(3 2)= -7.57042740E-05
sigma(2 2)= -5.77048659E-03 sigma(3 1)= -8.16835677E-05
sigma(3 3)= -5.77048659E-03 sigma(2 1)= -8.16835677E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6757E+02 GPa]
- sigma(1 1)= -1.63176248E+02 sigma(3 2)= -2.22729626E+00
- sigma(2 2)= -1.69773548E+02 sigma(3 1)= -2.40321313E+00
- sigma(3 3)= -1.69773548E+02 sigma(2 1)= -2.40321313E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0588564625680 -1.059E+00 2.959E-06 1.238E+00 1.224E-02 1.224E-02
ETOT 2 -1.0597872849685 -9.308E-04 9.817E-10 9.533E-03 6.111E-03 6.130E-03
ETOT 3 -1.0597908295766 -3.545E-06 1.067E-08 5.365E-05 2.180E-04 5.912E-03
ETOT 4 -1.0597908437106 -1.413E-08 1.381E-10 4.098E-08 1.876E-05 5.894E-03
ETOT 5 -1.0597908437223 -1.165E-11 5.710E-14 1.419E-11 7.065E-07 5.893E-03
ETOT 6 -1.0597908437223 -4.885E-15 2.511E-17 9.426E-15 1.682E-08 5.893E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.682E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.98485398E-03 sigma(3 2)= -1.37873819E-05
sigma(2 2)= -5.82026799E-03 sigma(3 1)= 2.97696985E-05
sigma(3 3)= -5.82026799E-03 sigma(2 1)= 2.97696985E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: -4.885E-15, res2: 9.426E-15, residm: 2.511E-17, diffor: 1.682E-08, }
etotal : -1.05979084E+00
entropy : 0.00000000E+00
fermie : 2.57965041E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.98485398E-03, 2.97696985E-05, 2.97696985E-05, ]
- [ 2.97696985E-05, -5.82026799E-03, -1.37873819E-05, ]
- [ 2.97696985E-05, -1.37873819E-05, -5.82026799E-03, ]
pressure_GPa: 1.6305E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.3802E-01, 1.3787E-01, 1.3787E-01, H]
cartesian_forces: # hartree/bohr
- [ 5.89314817E-03, 6.47200023E-04, 6.47200023E-04, ]
- [ -5.89314817E-03, -6.47200023E-04, -6.47200023E-04, ]
force_length_stats: {min: 5.96380173E-03, max: 5.96380173E-03, mean: 5.96380173E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47256094
2 2.00000 2.52284996
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 83.660E-19; max= 25.108E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.438023363284 0.137871343241 0.137871343241
rms dE/dt= 1.0330E-02; max dE/dt= 1.7679E-02; dE/dt below (all hartree)
1 -0.017679444493 -0.001941600061 -0.001941600061
2 0.017679444518 0.001941600075 0.001941600075
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.69537594203929 0.21887511768227 0.21887511768227
cartesian forces (hartree/bohr) at end:
1 0.00589314816842 0.00064720002274 0.00064720002274
2 -0.00589314816842 -0.00064720002274 -0.00064720002274
frms,max,avg= 3.4432025E-03 5.8931482E-03 -4.212E-12 -2.246E-12 -2.246E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.30303783751768 0.03328036046722 0.03328036046722
2 -0.30303783751768 -0.03328036046722 -0.03328036046722
frms,max,avg= 1.7705658E-01 3.0303784E-01 -2.166E-10 -1.155E-10 -1.155E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25797 Average Vxc (hartree)= -0.44992
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: 2, timimage: 11, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.37591808977917E+00
hartree : 9.93455318748723E-02
xc : -7.89663923935775E-01
Ewald energy : -1.02201389166719E+00
psp_core : 6.22030071870939E-03
local_psp : -7.29596950492067E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05979084372228E+00
total_energy_eV : -2.88383754598402E+01
band_energy : -1.87252919898922E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.98485398E-03 sigma(3 2)= -1.37873819E-05
sigma(2 2)= -5.82026799E-03 sigma(3 1)= 2.97696985E-05
sigma(3 3)= -5.82026799E-03 sigma(2 1)= 2.97696985E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6305E+02 GPa]
- sigma(1 1)= -1.46659443E+02 sigma(3 2)= -4.05638712E-01
- sigma(2 2)= -1.71238167E+02 sigma(3 1)= 8.75854621E-01
- sigma(3 3)= -1.71238167E+02 sigma(2 1)= 8.75854621E-01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0588568169657 -1.059E+00 2.975E-06 1.238E+00 1.223E-02 1.223E-02
ETOT 2 -1.0597872843947 -9.305E-04 9.890E-10 9.534E-03 6.101E-03 6.130E-03
ETOT 3 -1.0597908295910 -3.545E-06 1.065E-08 5.362E-05 2.182E-04 5.912E-03
ETOT 4 -1.0597908437106 -1.412E-08 1.379E-10 4.092E-08 1.876E-05 5.894E-03
ETOT 5 -1.0597908437222 -1.163E-11 5.683E-14 1.415E-11 7.059E-07 5.893E-03
ETOT 6 -1.0597908437222 -1.110E-15 2.456E-17 9.305E-15 1.682E-08 5.893E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.682E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.98485398E-03 sigma(3 2)= -1.37873819E-05
sigma(2 2)= -5.82026799E-03 sigma(3 1)= -2.97696981E-05
sigma(3 3)= -5.82026799E-03 sigma(2 1)= -2.97696981E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: -1.110E-15, res2: 9.305E-15, residm: 2.456E-17, diffor: 1.682E-08, }
etotal : -1.05979084E+00
entropy : 0.00000000E+00
fermie : 2.57965041E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.98485398E-03, -2.97696981E-05, -2.97696981E-05, ]
- [ -2.97696981E-05, -5.82026799E-03, -1.37873819E-05, ]
- [ -2.97696981E-05, -1.37873819E-05, -5.82026799E-03, ]
pressure_GPa: 1.6305E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.6198E-01, 1.3787E-01, 1.3787E-01, H]
cartesian_forces: # hartree/bohr
- [ -5.89314816E-03, 6.47200022E-04, 6.47200022E-04, ]
- [ 5.89314816E-03, -6.47200022E-04, -6.47200022E-04, ]
force_length_stats: {min: 5.96380172E-03, max: 5.96380172E-03, mean: 5.96380172E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47256094
2 2.00000 2.52284996
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 81.564E-19; max= 24.555E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.561976636715 0.137871343243 0.137871343243
rms dE/dt= 1.0330E-02; max dE/dt= 1.7679E-02; dE/dt below (all hartree)
1 0.017679444468 -0.001941600055 -0.001941600055
2 -0.017679444494 0.001941600075 0.001941600075
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.89215568372838 0.21887511768543 0.21887511768543
cartesian forces (hartree/bohr) at end:
1 -0.00589314816032 0.00064720002178 0.00064720002178
2 0.00589314816032 -0.00064720002178 -0.00064720002178
frms,max,avg= 3.4432025E-03 5.8931482E-03 4.407E-12 -3.343E-12 -3.343E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.30303783710130 0.03328036041789 0.03328036041789
2 0.30303783710130 -0.03328036041789 -0.03328036041789
frms,max,avg= 1.7705658E-01 3.0303784E-01 2.266E-10 -1.719E-10 -1.719E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25797 Average Vxc (hartree)= -0.44992
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45043
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 11, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.37591808976093E+00
hartree : 9.93455318684722E-02
xc : -7.89663923931756E-01
Ewald energy : -1.02201389166953E+00
psp_core : 6.22030071870939E-03
local_psp : -7.29596950469076E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05979084372224E+00
total_energy_eV : -2.88383754598392E+01
band_energy : -1.87252919857300E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.98485398E-03 sigma(3 2)= -1.37873819E-05
sigma(2 2)= -5.82026799E-03 sigma(3 1)= -2.97696981E-05
sigma(3 3)= -5.82026799E-03 sigma(2 1)= -2.97696981E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6305E+02 GPa]
- sigma(1 1)= -1.46659443E+02 sigma(3 2)= -4.05638713E-01
- sigma(2 2)= -1.71238167E+02 sigma(3 1)= -8.75854610E-01
- sigma(3 3)= -1.71238167E+02 sigma(2 1)= -8.75854610E-01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0595233498256 -1.060E+00 9.505E-07 1.745E+00 8.803E-03 8.803E-03
ETOT 2 -1.0610751485060 -1.552E-03 1.124E-09 7.794E-03 6.814E-03 1.988E-03
ETOT 3 -1.0610771493828 -2.001E-06 8.645E-09 1.003E-04 2.350E-04 1.753E-03
ETOT 4 -1.0610771785086 -2.913E-08 1.342E-10 2.247E-08 4.355E-05 1.710E-03
ETOT 5 -1.0610771785140 -5.401E-12 3.196E-14 5.558E-12 7.351E-07 1.709E-03
ETOT 6 -1.0610771785140 1.776E-15 1.425E-17 4.273E-15 1.033E-08 1.709E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.033E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54624889E-03 sigma(3 2)= -7.57042741E-05
sigma(2 2)= -5.77048659E-03 sigma(3 1)= 8.16835678E-05
sigma(3 3)= -5.77048659E-03 sigma(2 1)= 8.16835678E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: 1.776E-15, res2: 4.273E-15, residm: 1.425E-17, diffor: 1.033E-08, }
etotal : -1.06107718E+00
entropy : 0.00000000E+00
fermie : 2.58126210E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.54624889E-03, 8.16835678E-05, 8.16835678E-05, ]
- [ 8.16835678E-05, -5.77048659E-03, -7.57042741E-05, ]
- [ 8.16835678E-05, -7.57042741E-05, -5.77048659E-03, ]
pressure_GPa: 1.6757E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.5263E-01, 1.9881E-01, 1.9881E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.70944298E-03, -1.09795784E-03, -1.09795784E-03, ]
- [ 1.70944298E-03, 1.09795784E-03, 1.09795784E-03, ]
force_length_stats: {min: 2.30937614E-03, max: 2.30937614E-03, mean: 2.30937614E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42055618
2 2.00000 2.47027951
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.551E-19; max= 14.246E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.652630826633 0.198805509585 0.198805509585
rms dE/dt= 4.0000E-03; max dE/dt= 5.1283E-03; dE/dt below (all hartree)
1 0.005128328882 0.003293873555 0.003293873555
2 -0.005128329005 -0.003293873488 -0.003293873488
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.03607207723262 0.31561003384366 0.31561003384366
cartesian forces (hartree/bohr) at end:
1 -0.00170944298111 -0.00109795784036 -0.00109795784036
2 0.00170944298111 0.00109795784036 0.00109795784036
frms,max,avg= 1.3333189E-03 1.7094430E-03 2.056E-11 -1.115E-11 -1.115E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.08790308499824 -0.05645925744924 -0.05645925744924
2 0.08790308499824 0.05645925744924 0.05645925744924
frms,max,avg= 6.8562011E-02 8.7903085E-02 1.057E-09 -5.732E-10 -5.732E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25813 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)
-0.44746
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 11, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.39617156931577E+00
hartree : 1.05353280326077E-01
xc : -7.93564786150522E-01
Ewald energy : -1.02145020241641E+00
psp_core : 6.22030071870939E-03
local_psp : -7.53807340307640E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06107717851402E+00
total_energy_eV : -2.88733784096308E+01
band_energy : -1.84355017382151E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54624889E-03 sigma(3 2)= -7.57042741E-05
sigma(2 2)= -5.77048659E-03 sigma(3 1)= 8.16835678E-05
sigma(3 3)= -5.77048659E-03 sigma(2 1)= 8.16835678E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6757E+02 GPa]
- sigma(1 1)= -1.63176248E+02 sigma(3 2)= -2.22729627E+00
- sigma(2 2)= -1.69773548E+02 sigma(3 1)= 2.40321313E+00
- sigma(3 3)= -1.69773548E+02 sigma(2 1)= 2.40321313E+00
------------------------------------------------------------
NUDGED ELASTIC BAND:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 1.143E-05 Hartree
Moving images of the cell...
================================================================================
NUDGED ELASTIC BAND (IMPROVED TANGENT + STEEPEST-DESCENT) - TIME STEP 12
================================================================================
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 2/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0595185584484 -1.060E+00 1.064E-06 1.744E+00 8.811E-03 8.811E-03
ETOT 2 -1.0610697427779 -1.551E-03 1.126E-09 7.802E-03 6.839E-03 1.972E-03
ETOT 3 -1.0610717478094 -2.005E-06 8.729E-09 1.003E-04 2.356E-04 1.736E-03
ETOT 4 -1.0610717769598 -2.915E-08 1.341E-10 2.255E-08 4.359E-05 1.692E-03
ETOT 5 -1.0610717769652 -5.434E-12 3.248E-14 5.545E-12 7.369E-07 1.692E-03
ETOT 6 -1.0610717769652 -1.998E-15 1.408E-17 4.267E-15 1.030E-08 1.692E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.030E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54676995E-03 sigma(3 2)= -7.59208360E-05
sigma(2 2)= -5.77125404E-03 sigma(3 1)= -8.19567771E-05
sigma(3 3)= -5.77125404E-03 sigma(2 1)= -8.19567771E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: -1.998E-15, res2: 4.267E-15, residm: 1.408E-17, diffor: 1.030E-08, }
etotal : -1.06107178E+00
entropy : 0.00000000E+00
fermie : 2.58065696E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.54676995E-03, -8.19567771E-05, -8.19567771E-05, ]
- [ -8.19567771E-05, -5.77125404E-03, -7.59208360E-05, ]
- [ -8.19567771E-05, -7.59208360E-05, -5.77125404E-03, ]
pressure_GPa: 1.6759E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.4787E-01, 1.9838E-01, 1.9838E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.69206123E-03, -1.12406293E-03, -1.12406293E-03, ]
- [ -1.69206123E-03, 1.12406293E-03, 1.12406293E-03, ]
force_length_stats: {min: 2.32166021E-03, max: 2.32166021E-03, mean: 2.32166021E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42081865
2 2.00000 2.46551655
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.929E-19; max= 14.082E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.347873634061 0.198381327321 0.198381327321
rms dE/dt= 4.0212E-03; max dE/dt= 5.0762E-03; dE/dt below (all hartree)
1 -0.005076183623 0.003372188805 0.003372188805
2 0.005076183747 -0.003372188748 -0.003372188748
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.55226039584335 0.31493663108353 0.31493663108353
cartesian forces (hartree/bohr) at end:
1 0.00169206122832 -0.00112406292549 -0.00112406292549
2 -0.00169206122832 0.00112406292549 0.00112406292549
frms,max,avg= 1.3404111E-03 1.6920612E-03 -2.055E-11 -9.564E-12 -9.564E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.08700927940792 -0.05780163478673 -0.05780163478673
2 -0.08700927940792 0.05780163478673 0.05780163478673
frms,max,avg= 6.8926707E-02 8.7009279E-02 -1.057E-09 -4.918E-10 -4.918E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25807 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)
-0.44660
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 12, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.39619622884846E+00
hartree : 1.05371546526185E-01
xc : -7.93574606154101E-01
Ewald energy : -1.02134506228351E+00
psp_core : 6.22030071870939E-03
local_psp : -7.53940184620954E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06107177696521E+00
total_energy_eV : -2.88732314260127E+01
band_energy : -1.84439618136787E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54676995E-03 sigma(3 2)= -7.59208360E-05
sigma(2 2)= -5.77125404E-03 sigma(3 1)= -8.19567771E-05
sigma(3 3)= -5.77125404E-03 sigma(2 1)= -8.19567771E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6759E+02 GPa]
- sigma(1 1)= -1.63191579E+02 sigma(3 2)= -2.23366774E+00
- sigma(2 2)= -1.69796128E+02 sigma(3 1)= -2.41125123E+00
- sigma(3 3)= -1.69796128E+02 sigma(2 1)= -2.41125123E+00
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 3/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0588572211504 -1.059E+00 2.961E-06 1.246E+00 1.207E-02 1.207E-02
ETOT 2 -1.0597957121461 -9.385E-04 9.783E-10 9.581E-03 6.182E-03 5.887E-03
ETOT 3 -1.0597992658716 -3.554E-06 1.075E-08 5.449E-05 2.190E-04 5.668E-03
ETOT 4 -1.0597992802535 -1.438E-08 1.206E-10 4.149E-08 1.905E-05 5.648E-03
ETOT 5 -1.0597992802650 -1.144E-11 5.899E-14 1.384E-11 7.037E-07 5.648E-03
ETOT 6 -1.0597992802650 -4.441E-16 1.791E-17 7.403E-15 1.750E-08 5.648E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.750E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.01272290E-03 sigma(3 2)= -1.62219288E-05
sigma(2 2)= -5.81943922E-03 sigma(3 1)= 2.57264986E-05
sigma(3 3)= -5.81943922E-03 sigma(2 1)= 2.57264986E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: -4.441E-16, res2: 7.403E-15, residm: 1.791E-17, diffor: 1.750E-08, }
etotal : -1.05979928E+00
entropy : 0.00000000E+00
fermie : 2.57397830E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.01272290E-03, 2.57264986E-05, 2.57264986E-05, ]
- [ 2.57264986E-05, -5.81943922E-03, -1.62219288E-05, ]
- [ 2.57264986E-05, -1.62219288E-05, -5.81943922E-03, ]
pressure_GPa: 1.6330E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.3774E-01, 1.3679E-01, 1.3679E-01, H]
cartesian_forces: # hartree/bohr
- [ 5.64815896E-03, 4.57645755E-04, 4.57645755E-04, ]
- [ -5.64815896E-03, -4.57645755E-04, -4.57645755E-04, ]
force_length_stats: {min: 5.68511908E-03, max: 5.68511908E-03, mean: 5.68511908E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47289372
2 2.00000 2.52338093
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 59.196E-19; max= 17.907E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.437742560086 0.136792676536 0.136792676536
rms dE/dt= 9.8469E-03; max dE/dt= 1.6944E-02; dE/dt below (all hartree)
1 -0.016944476878 -0.001372937260 -0.001372937260
2 0.016944476892 0.001372937272 0.001372937272
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.69493015808221 0.21716270017536 0.21716270017536
cartesian forces (hartree/bohr) at end:
1 0.00564815896175 0.00045764575531 0.00045764575531
2 -0.00564815896175 -0.00045764575531 -0.00045764575531
frms,max,avg= 3.2823050E-03 5.6481590E-03 -2.320E-12 -1.923E-12 -1.923E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.29043998705085 0.02353308894921 0.02353308894921
2 -0.29043998705085 -0.02353308894921 -0.02353308894921
frms,max,avg= 1.6878290E-01 2.9043999E-01 -1.193E-10 -9.887E-11 -9.887E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25740 Average Vxc (hartree)= -0.44985
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45026
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 12, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.37688062178805E+00
hartree : 9.97315788984378E-02
xc : -7.89898297232795E-01
Ewald energy : -1.02099729785834E+00
psp_core : 6.22030071870939E-03
local_psp : -7.31736186579028E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05979928026496E+00
total_energy_eV : -2.88386050298417E+01
band_energy : -1.87967167402094E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.01272290E-03 sigma(3 2)= -1.62219288E-05
sigma(2 2)= -5.81943922E-03 sigma(3 1)= 2.57264986E-05
sigma(3 3)= -5.81943922E-03 sigma(2 1)= 2.57264986E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6330E+02 GPa]
- sigma(1 1)= -1.47479375E+02 sigma(3 2)= -4.77265541E-01
- sigma(2 2)= -1.71213784E+02 sigma(3 1)= 7.56899593E-01
- sigma(3 3)= -1.71213784E+02 sigma(2 1)= 7.56899593E-01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 4/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0588575768553 -1.059E+00 2.979E-06 1.246E+00 1.206E-02 1.206E-02
ETOT 2 -1.0597957115781 -9.381E-04 9.855E-10 9.583E-03 6.171E-03 5.887E-03
ETOT 3 -1.0597992658861 -3.554E-06 1.073E-08 5.445E-05 2.193E-04 5.668E-03
ETOT 4 -1.0597992802535 -1.437E-08 1.203E-10 4.143E-08 1.905E-05 5.648E-03
ETOT 5 -1.0597992802649 -1.142E-11 5.872E-14 1.380E-11 7.032E-07 5.648E-03
ETOT 6 -1.0597992802649 -3.553E-15 1.744E-17 7.311E-15 1.750E-08 5.648E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.750E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.01272290E-03 sigma(3 2)= -1.62219288E-05
sigma(2 2)= -5.81943922E-03 sigma(3 1)= -2.57264983E-05
sigma(3 3)= -5.81943922E-03 sigma(2 1)= -2.57264983E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: -3.553E-15, res2: 7.311E-15, residm: 1.744E-17, diffor: 1.750E-08, }
etotal : -1.05979928E+00
entropy : 0.00000000E+00
fermie : 2.57397830E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.01272290E-03, -2.57264983E-05, -2.57264983E-05, ]
- [ -2.57264983E-05, -5.81943922E-03, -1.62219288E-05, ]
- [ -2.57264983E-05, -1.62219288E-05, -5.81943922E-03, ]
pressure_GPa: 1.6330E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.6226E-01, 1.3679E-01, 1.3679E-01, H]
cartesian_forces: # hartree/bohr
- [ -5.64815895E-03, 4.57645755E-04, 4.57645755E-04, ]
- [ 5.64815895E-03, -4.57645755E-04, -4.57645755E-04, ]
force_length_stats: {min: 5.68511907E-03, max: 5.68511907E-03, mean: 5.68511907E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47289372
2 2.00000 2.52338093
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 57.680E-19; max= 17.442E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.562257439912 0.136792676540 0.136792676540
rms dE/dt= 9.8469E-03; max dE/dt= 1.6944E-02; dE/dt below (all hartree)
1 0.016944476852 -0.001372937255 -0.001372937255
2 -0.016944476870 0.001372937274 0.001372937274
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.89260146768528 0.21716270018036 0.21716270018036
cartesian forces (hartree/bohr) at end:
1 -0.00564815895372 0.00045764575479 0.00045764575479
2 0.00564815895372 -0.00045764575479 -0.00045764575479
frms,max,avg= 3.2823050E-03 5.6481590E-03 3.107E-12 -3.237E-12 -3.237E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.29043998663770 0.02353308892253 0.02353308892253
2 0.29043998663770 -0.02353308892253 -0.02353308892253
frms,max,avg= 1.6878290E-01 2.9043999E-01 1.597E-10 -1.665E-10 -1.665E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25740 Average Vxc (hartree)= -0.44985
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45062
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 12, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.37688062176982E+00
hartree : 9.97315788920257E-02
xc : -7.89898297228782E-01
Ewald energy : -1.02099729786168E+00
psp_core : 6.22030071870939E-03
local_psp : -7.31736186555021E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05979928026493E+00
total_energy_eV : -2.88386050298407E+01
band_energy : -1.87967167361272E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.01272290E-03 sigma(3 2)= -1.62219288E-05
sigma(2 2)= -5.81943922E-03 sigma(3 1)= -2.57264983E-05
sigma(3 3)= -5.81943922E-03 sigma(2 1)= -2.57264983E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6330E+02 GPa]
- sigma(1 1)= -1.47479375E+02 sigma(3 2)= -4.77265541E-01
- sigma(2 2)= -1.71213784E+02 sigma(3 1)= -7.56899583E-01
- sigma(3 3)= -1.71213784E+02 sigma(2 1)= -7.56899583E-01
--------------------------------------------------------------------------------
NUDGED ELASTIC BAND - CELL # 5/ 6
--------------------------------------------------------------------------------
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: 2, 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 -1.0595191040053 -1.060E+00 9.591E-07 1.744E+00 8.802E-03 8.802E-03
ETOT 2 -1.0610697421718 -1.551E-03 1.127E-09 7.803E-03 6.830E-03 1.972E-03
ETOT 3 -1.0610717478269 -2.006E-06 8.720E-09 1.003E-04 2.358E-04 1.736E-03
ETOT 4 -1.0610717769598 -2.913E-08 1.340E-10 2.254E-08 4.358E-05 1.692E-03
ETOT 5 -1.0610717769652 -5.435E-12 3.232E-14 5.546E-12 7.365E-07 1.692E-03
ETOT 6 -1.0610717769652 -6.661E-16 1.420E-17 4.261E-15 1.032E-08 1.692E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.032E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54676995E-03 sigma(3 2)= -7.59208360E-05
sigma(2 2)= -5.77125404E-03 sigma(3 1)= 8.19567773E-05
sigma(3 3)= -5.77125404E-03 sigma(2 1)= 8.19567773E-05
--- !ResultsGS
iteration_state: {dtset: 2, 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: -6.661E-16, res2: 4.261E-15, residm: 1.420E-17, diffor: 1.032E-08, }
etotal : -1.06107178E+00
entropy : 0.00000000E+00
fermie : 2.58065696E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.54676995E-03, 8.19567773E-05, 8.19567773E-05, ]
- [ 8.19567773E-05, -5.77125404E-03, -7.59208360E-05, ]
- [ 8.19567773E-05, -7.59208360E-05, -5.77125404E-03, ]
pressure_GPa: 1.6759E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.5213E-01, 1.9838E-01, 1.9838E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.69206123E-03, -1.12406293E-03, -1.12406293E-03, ]
- [ 1.69206123E-03, 1.12406293E-03, 1.12406293E-03, ]
force_length_stats: {min: 2.32166021E-03, max: 2.32166021E-03, mean: 2.32166021E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42081865
2 2.00000 2.46551655
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.942E-19; max= 14.202E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.652126365936 0.198381327323 0.198381327323
rms dE/dt= 4.0212E-03; max dE/dt= 5.0762E-03; dE/dt below (all hartree)
1 0.005076183622 0.003372188809 0.003372188809
2 -0.005076183747 -0.003372188743 -0.003372188743
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.03527122992177 0.31493663108760 0.31493663108760
cartesian forces (hartree/bohr) at end:
1 -0.00169206122802 -0.00112406292536 -0.00112406292536
2 0.00169206122802 0.00112406292536 0.00112406292536
frms,max,avg= 1.3404111E-03 1.6920612E-03 2.082E-11 -1.096E-11 -1.096E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.08700927939214 -0.05780163477983 -0.05780163477983
2 0.08700927939214 0.05780163477983 0.05780163477983
frms,max,avg= 6.8926707E-02 8.7009279E-02 1.071E-09 -5.636E-10 -5.636E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25807 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)
-0.44749
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 12, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.39619622883055E+00
hartree : 1.05371546519939E-01
xc : -7.93574606150204E-01
Ewald energy : -1.02134506228916E+00
psp_core : 6.22030071870939E-03
local_psp : -7.53940184595051E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06107177696521E+00
total_energy_eV : -2.88732314260127E+01
band_energy : -1.84439618094280E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54676995E-03 sigma(3 2)= -7.59208360E-05
sigma(2 2)= -5.77125404E-03 sigma(3 1)= 8.19567773E-05
sigma(3 3)= -5.77125404E-03 sigma(2 1)= 8.19567773E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6759E+02 GPa]
- sigma(1 1)= -1.63191579E+02 sigma(3 2)= -2.23366774E+00
- sigma(2 2)= -1.69796127E+02 sigma(3 1)= 2.41125123E+00
- sigma(3 3)= -1.69796127E+02 sigma(2 1)= 2.41125123E+00
================================================================================
At time step 12
NUDGED ELASTIC BAND has reached energy convergence
with Average[Abs(Etotal(t)-Etotal(t-dt))]= 6.919E-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 0
ecut 1.50000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
etotal1 -1.0614840095E+00
etotal_2img1 -1.0610847339E+00
etotal_3img1 -1.0598606789E+00
etotal_4img1 -1.0598606789E+00
etotal_5img1 -1.0610847339E+00
etotal_6img1 -1.0614840095E+00
etotal2 -1.0614840095E+00
etotal_2img2 -1.0610717770E+00
etotal_3img2 -1.0597992803E+00
etotal_4img2 -1.0597992803E+00
etotal_5img2 -1.0610717770E+00
etotal_6img2 -1.0614840095E+00
fcart1 2.3627974958E-06 2.3627999455E-06 2.3627999455E-06
-2.3627974958E-06 -2.3627999455E-06 -2.3627999455E-06
fcart_2img1 1.6905813806E-03 -1.0900711518E-03 -1.0900711518E-03
-1.6905813806E-03 1.0900711518E-03 1.0900711518E-03
fcart_3img1 4.5171167736E-03 -4.0270465541E-04 -4.0270465541E-04
-4.5171167736E-03 4.0270465541E-04 4.0270465541E-04
fcart_4img1 -4.5171167408E-03 -4.0270467491E-04 -4.0270467491E-04
4.5171167408E-03 4.0270467491E-04 4.0270467491E-04
fcart_5img1 -1.6905813784E-03 -1.0900711534E-03 -1.0900711534E-03
1.6905813784E-03 1.0900711534E-03 1.0900711534E-03
fcart_6img1 -2.3627959875E-06 2.3627983583E-06 2.3627983583E-06
2.3627959875E-06 -2.3627983583E-06 -2.3627983583E-06
fcart2 2.3627974958E-06 2.3627999455E-06 2.3627999455E-06
-2.3627974958E-06 -2.3627999455E-06 -2.3627999455E-06
fcart_2img2 1.6920612283E-03 -1.1240629255E-03 -1.1240629255E-03
-1.6920612283E-03 1.1240629255E-03 1.1240629255E-03
fcart_3img2 5.6481589618E-03 4.5764575531E-04 4.5764575531E-04
-5.6481589618E-03 -4.5764575531E-04 -4.5764575531E-04
fcart_4img2 -5.6481589537E-03 4.5764575479E-04 4.5764575479E-04
5.6481589537E-03 -4.5764575479E-04 -4.5764575479E-04
fcart_5img2 -1.6920612280E-03 -1.1240629254E-03 -1.1240629254E-03
1.6920612280E-03 1.1240629254E-03 1.1240629254E-03
fcart_6img2 -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
jdtset 1 2
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
ndtset 2
ndynimage 4
neb_algo1 0
neb_algo2 1
ngfft 12 12 12
nimage 6
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
strten1 -5.6821488428E-03 -5.6821488432E-03 -5.6821488432E-03
-9.9837122710E-05 -9.9837122822E-05 -9.9837122822E-05
strten_2img1 -5.5475751077E-03 -5.7697837179E-03 -5.7697837179E-03
-7.5974406509E-05 -8.2188658540E-05 -8.2188658540E-05
strten_3img1 -5.1567155470E-03 -5.8141769160E-03 -5.8141769160E-03
-2.7548729834E-05 6.1761412860E-06 6.1761412860E-06
strten_4img1 -5.1567155499E-03 -5.8141769156E-03 -5.8141769156E-03
-2.7548730111E-05 -6.1761404861E-06 -6.1761404861E-06
strten_5img1 -5.5475751075E-03 -5.7697837177E-03 -5.7697837177E-03
-7.5974406573E-05 8.2188658722E-05 8.2188658722E-05
strten_6img1 -5.6821488426E-03 -5.6821488431E-03 -5.6821488431E-03
-9.9837122896E-05 9.9837123023E-05 9.9837123023E-05
strten2 -5.6821488428E-03 -5.6821488432E-03 -5.6821488432E-03
-9.9837122710E-05 -9.9837122822E-05 -9.9837122822E-05
strten_2img2 -5.5467699548E-03 -5.7712540415E-03 -5.7712540415E-03
-7.5920835994E-05 -8.1956777147E-05 -8.1956777147E-05
strten_3img2 -5.0127229049E-03 -5.8194392213E-03 -5.8194392213E-03
-1.6221928764E-05 2.5726498602E-05 2.5726498602E-05
strten_4img2 -5.0127229047E-03 -5.8194392211E-03 -5.8194392211E-03
-1.6221928757E-05 -2.5726498256E-05 -2.5726498256E-05
strten_5img2 -5.5467699546E-03 -5.7712540413E-03 -5.7712540413E-03
-7.5920836033E-05 8.1956777295E-05 8.1956777295E-05
strten_6img2 -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
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0583182222E-01 4.0583182222E-01 4.0583182222E-01
xangst_2img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.5025371356E-01 3.1650042555E-01 3.1650042555E-01
xangst_3img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.8862560515E-01 2.1258859382E-01 2.1258859382E-01
xangst_4img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.9890602072E-01 2.1258859370E-01 2.1258859370E-01
xangst_5img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0372779122E+00 3.1650042553E-01 3.1650042553E-01
xangst_6img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.1816998036E+00 4.0583182222E-01 4.0583182222E-01
xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0583182222E-01 4.0583182222E-01 4.0583182222E-01
xangst_2img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.5226039584E-01 3.1493663108E-01 3.1493663108E-01
xangst_3img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.9493015808E-01 2.1716270018E-01 2.1716270018E-01
xangst_4img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.9260146769E-01 2.1716270018E-01 2.1716270018E-01
xangst_5img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0352712299E+00 3.1493663109E-01 3.1493663109E-01
xangst_6img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.1816998036E+00 4.0583182222E-01 4.0583182222E-01
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.6691100000E-01 7.6691100000E-01 7.6691100000E-01
xcart_2img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0398288222E+00 5.9809912523E-01 5.9809912523E-01
xcart_3img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3013138018E+00 4.0173422129E-01 4.0173422129E-01
xcart_4img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6986861984E+00 4.0173422107E-01 4.0173422107E-01
xcart_5img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9601711777E+00 5.9809912519E-01 5.9809912519E-01
xcart_6img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2330890000E+00 7.6691100000E-01 7.6691100000E-01
xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.6691100000E-01 7.6691100000E-01 7.6691100000E-01
xcart_2img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0436209022E+00 5.9514398196E-01 5.9514398196E-01
xcart_3img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3132276803E+00 4.1037802961E-01 4.1037802961E-01
xcart_4img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6867723197E+00 4.1037802962E-01 4.1037802962E-01
xcart_5img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9563790978E+00 5.9514398197E-01 5.9514398197E-01
xcart_6img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2330890000E+00 7.6691100000E-01 7.6691100000E-01
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5563700000E-01 2.5563700000E-01 2.5563700000E-01
xred_2img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.4660960741E-01 1.9936637508E-01 1.9936637508E-01
xred_3img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.3377126728E-01 1.3391140710E-01 1.3391140710E-01
xred_4img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.6622873279E-01 1.3391140702E-01 1.3391140702E-01
xred_5img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.5339039257E-01 1.9936637506E-01 1.9936637506E-01
xred_6img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.4436300000E-01 2.5563700000E-01 2.5563700000E-01
xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5563700000E-01 2.5563700000E-01 2.5563700000E-01
xred_2img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.4787363406E-01 1.9838132732E-01 1.9838132732E-01
xred_3img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.3774256009E-01 1.3679267654E-01 1.3679267654E-01
xred_4img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.6225743991E-01 1.3679267654E-01 1.3679267654E-01
xred_5img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.5212636594E-01 1.9838132732E-01 1.9838132732E-01
xred_6img2 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= 8.5 wall= 11.1
================================================================================
Calculation completed.
.Delivered 552 WARNINGs and 215 COMMENTs to log file.
+Overall time at end (sec) : cpu= 8.5 wall= 11.1
Reference in New Issue View Git Blame Copy Permalink