scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/v7/Refs/t11.abo

1455 lines
85 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 19h12 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v7_t11/t11.abi
- output file -> t11.abo
- root for input files -> t11i
- root for output files -> t11o
Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 12 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 30 mpssoang = 1 mqgrid = 3001
natom = 32 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 0 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 1213 nfft = 27000 nkpt = 1
================================================================================
P This job should need less than 8.447 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.021 Mbytes ; DEN or POT disk file : 0.208 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 3.3844700000E+00 3.3844700000E+00 3.3844700000E+00 Bohr
amu 1.08113000E+01
chkprim 0
densfor_pred 0
diemix 5.00000000E-01
dtion 6.93000000E+00
ecut 7.50000000E+01 Hartree
- fftalg 512
ionmov 12
istwfk 1
ixc 50
kptopt 0
P mkmem 1
natom 32
nband 1
ngfft 30 30 30
nkpt 1
nstep 50
nsym 1
ntime 2
ntypat 1
occ 160.000000
occopt 0
prtden 0
prteig 0
prtwf 0
spgroup 1
tfkinfunc 11
tfw_toldfe 1.00000000E-08 Hartree
toldfe 1.00000000E-09 Hartree
tolsym 1.00000000E-08
tphysel 1.46997235E-01 Hartree
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1
xangst 4.7437803463E-06 3.5654917180E-06 -6.7853234492E-06
4.4774942426E-01 4.4774401620E-01 4.9121328787E-06
4.4775403175E-01 7.4553307084E-06 4.4775257872E-01
-5.3093732157E-06 4.4775135619E-01 4.4774695718E-01
-3.6305044512E-06 7.2522330789E-06 8.9549953017E-01
4.4775279471E-01 4.4774606348E-01 8.9549355831E-01
4.4774005687E-01 -4.0492366009E-06 1.3432448199E+00
-1.3611481342E-07 4.4774544595E-01 1.3432445398E+00
-7.1997572364E-08 8.9548845132E-01 -5.7236279045E-06
4.4774939542E-01 1.3432423658E+00 -6.4643790470E-06
4.4774794347E-01 8.9549205782E-01 4.4775215264E-01
4.0162824882E-06 1.3432325272E+00 4.4774111732E-01
-2.6327470491E-08 8.9548541040E-01 8.9548571451E-01
4.4774359729E-01 1.3432351527E+00 8.9549992884E-01
4.4775341260E-01 8.9549438037E-01 1.3432443229E+00
5.6976586309E-06 1.3432382200E+00 1.3432353347E+00
8.9549030105E-01 2.8446205021E-06 1.9500238007E-06
1.3432339725E+00 4.4773985037E-01 -7.6555627629E-06
1.3432312670E+00 2.6365081163E-06 4.4774365389E-01
8.9548840153E-01 4.4774307701E-01 4.4773877435E-01
8.9549089207E-01 7.7816480638E-06 8.9549369030E-01
1.3432340898E+00 4.4774893998E-01 8.9549688202E-01
1.3432380652E+00 -6.1382407901E-06 1.3432451506E+00
8.9549444431E-01 4.4774641397E-01 1.3432330578E+00
8.9549322447E-01 8.9549087183E-01 5.9091738870E-06
1.3432363989E+00 1.3432337114E+00 -3.1161337352E-06
1.3432423982E+00 8.9549467678E-01 4.4775478020E-01
8.9548929648E-01 1.3432454106E+00 4.4773957886E-01
8.9549059584E-01 8.9548333555E-01 8.9549726708E-01
1.3432432046E+00 1.3432345952E+00 8.9548529238E-01
1.3432448370E+00 8.9549615183E-01 1.3432302159E+00
8.9549128215E-01 1.3432470030E+00 1.3432420140E+00
xcart 8.9644456890E-06 6.7378028760E-06 -1.2822403042E-05
8.4612378801E-01 8.4611356826E-01 9.2825858690E-06
8.4613249489E-01 1.4088533269E-05 8.4612974907E-01
-1.0033261315E-05 8.4612743883E-01 8.4611912590E-01
-6.8606591370E-06 1.3704734371E-05 1.6922488641E+00
8.4613015724E-01 8.4611743705E-01 1.6922375790E+00
8.4610608621E-01 -7.6519482230E-06 2.5383648391E+00
-2.5721972000E-07 8.4611627008E-01 2.5383643098E+00
-1.3605569400E-07 1.6922279281E+00 -1.0816089226E-05
8.4612373352E-01 2.5383602014E+00 -1.2215906018E-05
8.4612098973E-01 1.6922347435E+00 8.4612894391E-01
7.5896739750E-06 2.5383416091E+00 8.4610809016E-01
-4.9751709000E-08 1.6922221817E+00 1.6922227563E+00
8.4611277663E-01 2.5383465707E+00 1.6922496175E+00
8.4613132488E-01 1.6922391324E+00 2.5383638999E+00
1.0767014411E-05 2.5383523670E+00 2.5383469146E+00
1.6922314236E+00 5.3755537010E-06 3.6850109360E-06
2.5383443404E+00 8.4610569598E-01 -1.4466917015E-05
2.5383392278E+00 4.9822782870E-06 8.4611288358E-01
1.6922278341E+00 8.4611179345E-01 8.4610366259E-01
1.6922325405E+00 1.4705183703E-05 1.6922378284E+00
2.5383445621E+00 8.4612287285E-01 1.6922438599E+00
2.5383520746E+00 -1.1599594031E-05 2.5383654639E+00
1.6922392533E+00 8.4611809939E-01 2.5383426119E+00
1.6922369481E+00 1.6922325023E+00 1.1166720318E-05
2.5383489257E+00 2.5383438469E+00 -5.8886393530E-06
2.5383602626E+00 1.6922396926E+00 8.4613390926E-01
1.6922295253E+00 2.5383659553E+00 8.4610518290E-01
1.6922319807E+00 1.6922182607E+00 1.6922445875E+00
2.5383617866E+00 2.5383455172E+00 1.6922219586E+00
2.5383648713E+00 1.6922424800E+00 2.5383372415E+00
1.6922332776E+00 2.5383689644E+00 2.5383595367E+00
xred 2.6487000000E-06 1.9908000000E-06 -3.7886000000E-06
2.5000185790E-01 2.4999883830E-01 2.7427000000E-06
2.5000443050E-01 4.1627000000E-06 2.5000361920E-01
-2.9645000000E-06 2.5000293660E-01 2.5000048040E-01
-2.0271000000E-06 4.0493000000E-06 5.0000409640E-01
2.5000373980E-01 2.4999998140E-01 5.0000076200E-01
2.4999662760E-01 -2.2609000000E-06 7.5000364580E-01
-7.6000000000E-08 2.4999963660E-01 7.5000348940E-01
-4.0200000000E-08 4.9999791050E-01 -3.1958000000E-06
2.5000184180E-01 7.5000227550E-01 -3.6094000000E-06
2.5000103110E-01 4.9999992420E-01 2.5000338130E-01
2.2425000000E-06 7.4999678210E-01 2.4999721970E-01
-1.4700000000E-08 4.9999621260E-01 4.9999638240E-01
2.4999860440E-01 7.4999824810E-01 5.0000431900E-01
2.5000408480E-01 5.0000122100E-01 7.5000336830E-01
3.1813000000E-06 7.4999996070E-01 7.4999834970E-01
4.9999894330E-01 1.5883000000E-06 1.0888000000E-06
7.4999758910E-01 2.4999651230E-01 -4.2745000000E-06
7.4999607850E-01 1.4721000000E-06 2.4999863600E-01
4.9999788270E-01 2.4999831390E-01 2.4999591150E-01
4.9999927330E-01 4.3449000000E-06 5.0000083570E-01
7.4999765460E-01 2.5000158750E-01 5.0000261780E-01
7.4999987430E-01 -3.4273000000E-06 7.5000383040E-01
5.0000125670E-01 2.5000017710E-01 7.4999707840E-01
5.0000057560E-01 4.9999926200E-01 3.2994000000E-06
7.4999894390E-01 7.4999744330E-01 -1.7399000000E-06
7.5000229360E-01 5.0000138650E-01 2.5000484840E-01
4.9999838240E-01 7.5000397560E-01 2.4999636070E-01
4.9999910790E-01 4.9999505410E-01 5.0000283280E-01
7.5000274390E-01 7.4999793680E-01 4.9999614670E-01
7.5000365530E-01 5.0000221010E-01 7.4999549160E-01
4.9999949110E-01 7.5000486470E-01 7.5000207910E-01
znucl 5.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 32, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1213, }
cutoff_energies: {ecut: 75.0, pawecutdg: -1.0, }
electrons: {nelect: 1.60000000E+02, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 12, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA at finite T Ichimaru-Iyetomy-Tanaka - ixc=50
Citation for XC functional:
Ichimaru S., Iyetomi H., Tanaka S., Phys. Rep. 149, 91-205 (1987)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.3844700 0.0000000 0.0000000 G(1)= 0.2954672 0.0000000 0.0000000
R(2)= 0.0000000 3.3844700 0.0000000 G(2)= 0.0000000 0.2954672 0.0000000
R(3)= 0.0000000 0.0000000 3.3844700 G(3)= 0.0000000 0.0000000 0.2954672
Unit cell volume ucvol= 3.8767876E+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= 30 30 30
ecut(hartree)= 75.000 => boxcut(ratio)= 2.27371
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= 96.932838 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/05b.soft_tm
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/05b.soft_tm
- Troullier-Martins-Fermi psp for element B dim jui 18 17:59:39 CEST 2004
- 5.00000 5.00000 40425 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= 5.0
pspatm : epsatm= -0.27723898
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
-1.41946356E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1213.000 1213.000
================================================================================
=== [ionmov=12] Isokinetic ensemble molecular dynamics
================================================================================
--- Iteration: (1/2) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -299.00246631334 -2.990E+02 0.000E+00 2.385E+02
ETOT 2 -299.07474609980 -7.228E-02 0.000E+00 4.968E+01
ETOT 3 -299.09423922411 -1.949E-02 0.000E+00 2.562E-02
ETOT 4 -299.09424364726 -4.423E-06 0.000E+00 3.112E-05
ETOT 5 -299.09424377558 -1.283E-07 0.000E+00 7.277E-06
ETOT 6 -299.09424384522 -6.964E-08 0.000E+00 2.660E-08
ETOT 7 -299.09424383537 9.852E-09 0.000E+00 1.374E-09
ETOT 8 -299.09424383766 -2.297E-09 0.000E+00 2.323E-10
At SCF step 8, etot is converged :
for the second time, diff in etot= 2.297E-09 < toldfe= 1.000E-08
ETOT 9 -279.85378226396 1.924E+01 0.000E+00 4.376E+03
ETOT 10 -281.29390730175 -1.440E+00 0.000E+00 7.516E+02
ETOT 11 -281.58960916504 -2.957E-01 0.000E+00 1.456E+00
ETOT 12 -281.58969678515 -8.762E-05 0.000E+00 1.140E+00
ETOT 13 -281.58977832294 -8.154E-05 0.000E+00 1.245E-01
ETOT 14 -281.58978631528 -7.992E-06 0.000E+00 1.727E-02
ETOT 15 -281.58978678764 -4.724E-07 0.000E+00 6.268E-03
ETOT 16 -281.58978694076 -1.531E-07 0.000E+00 1.985E-03
ETOT 17 -281.58978697485 -3.410E-08 0.000E+00 4.225E-04
ETOT 18 -281.58978697133 3.522E-09 0.000E+00 1.181E-04
ETOT 19 -281.58978694969 2.164E-08 0.000E+00 1.682E-05
ETOT 20 -281.58978695677 -7.077E-09 0.000E+00 3.388E-06
ETOT 21 -281.58978695553 1.238E-09 0.000E+00 6.366E-07
ETOT 22 -281.58978695596 -4.331E-10 0.000E+00 1.851E-07
ETOT 23 -281.58978695613 -1.660E-10 0.000E+00 3.418E-08
At SCF step 23, etot is converged :
for the second time, diff in etot= 1.660E-10 < toldfe= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.03143579E+01 sigma(3 2)= -6.90214047E-10
sigma(2 2)= -1.03143579E+01 sigma(3 1)= -2.46490633E-10
sigma(3 3)= -1.03143579E+01 sigma(2 1)= 3.97716569E-10
--- !ResultsGS
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.3844700, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.3844700, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.3844700, ]
lattice_lengths: [ 3.38447, 3.38447, 3.38447, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.8767876E+01
convergence: {deltae: -1.660E-10, res2: 3.418E-08, residm: 0.000E+00, diffor: null, }
etotal : -2.81589787E+02
entropy : 0.00000000E+00
fermie : 1.03836932E+01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.03143579E+01, 3.97716569E-10, -2.46490633E-10, ]
- [ 3.97716569E-10, -1.03143579E+01, -6.90214047E-10, ]
- [ -2.46490633E-10, -6.90214047E-10, -1.03143579E+01, ]
pressure_GPa: 3.0346E+05
xred :
- [ 2.6487E-06, 1.9908E-06, -3.7886E-06, B]
- [ 2.5000E-01, 2.5000E-01, 2.7427E-06, B]
- [ 2.5000E-01, 4.1627E-06, 2.5000E-01, B]
- [ -2.9645E-06, 2.5000E-01, 2.5000E-01, B]
- [ -2.0271E-06, 4.0493E-06, 5.0000E-01, B]
- [ 2.5000E-01, 2.5000E-01, 5.0000E-01, B]
- [ 2.5000E-01, -2.2609E-06, 7.5000E-01, B]
- [ -7.6000E-08, 2.5000E-01, 7.5000E-01, B]
- [ -4.0200E-08, 5.0000E-01, -3.1958E-06, B]
- [ 2.5000E-01, 7.5000E-01, -3.6094E-06, B]
- [ 2.5000E-01, 5.0000E-01, 2.5000E-01, B]
- [ 2.2425E-06, 7.5000E-01, 2.5000E-01, B]
- [ -1.4700E-08, 5.0000E-01, 5.0000E-01, B]
- [ 2.5000E-01, 7.5000E-01, 5.0000E-01, B]
- [ 2.5000E-01, 5.0000E-01, 7.5000E-01, B]
- [ 3.1813E-06, 7.5000E-01, 7.5000E-01, B]
- [ 5.0000E-01, 1.5883E-06, 1.0888E-06, B]
- [ 7.5000E-01, 2.5000E-01, -4.2745E-06, B]
- [ 7.5000E-01, 1.4721E-06, 2.5000E-01, B]
- [ 5.0000E-01, 2.5000E-01, 2.5000E-01, B]
- [ 5.0000E-01, 4.3449E-06, 5.0000E-01, B]
- [ 7.5000E-01, 2.5000E-01, 5.0000E-01, B]
- [ 7.5000E-01, -3.4273E-06, 7.5000E-01, B]
- [ 5.0000E-01, 2.5000E-01, 7.5000E-01, B]
- [ 5.0000E-01, 5.0000E-01, 3.2994E-06, B]
- [ 7.5000E-01, 7.5000E-01, -1.7399E-06, B]
- [ 7.5000E-01, 5.0000E-01, 2.5000E-01, B]
- [ 5.0000E-01, 7.5000E-01, 2.5000E-01, B]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, B]
- [ 7.5000E-01, 7.5000E-01, 5.0000E-01, B]
- [ 7.5000E-01, 5.0000E-01, 7.5000E-01, B]
- [ 5.0000E-01, 7.5000E-01, 7.5000E-01, B]
cartesian_forces: # hartree/bohr
- [ -2.79589263E-04, -3.09760015E-04, 1.01374536E-03, ]
- [ -2.22829044E-04, 3.02945149E-04, -2.38225713E-04, ]
- [ -1.05222743E-03, -6.16432660E-04, 8.74019711E-05, ]
- [ 3.65814453E-05, -5.94022033E-04, -1.83301457E-04, ]
- [ 4.66948252E-06, -2.31543873E-04, -7.57951340E-04, ]
- [ -6.18731273E-04, -3.28251517E-05, 2.32762950E-04, ]
- [ 3.68786550E-04, 4.94203696E-04, -4.92012903E-04, ]
- [ 2.20843048E-04, 2.78863960E-04, -3.81320161E-04, ]
- [ -1.03010639E-05, 1.32977245E-04, 2.65371526E-04, ]
- [ -3.06812077E-04, -3.25447059E-04, 7.15488688E-04, ]
- [ 4.16359781E-05, 2.95726336E-04, -3.21864352E-04, ]
- [ 1.40099992E-04, 8.58630298E-04, -3.13693060E-05, ]
- [ 4.06076761E-04, 9.94132236E-05, 5.21536671E-04, ]
- [ 2.31969541E-04, 2.21075642E-04, -5.59743931E-04, ]
- [ -2.54239618E-04, -3.00524216E-04, -1.16930012E-04, ]
- [ -4.08499627E-04, -2.60306869E-04, -6.87571747E-06, ]
- [ 7.65845468E-05, -8.16632590E-05, -2.77378184E-04, ]
- [ 1.68197771E-04, 5.74501358E-04, 3.58570588E-04, ]
- [ 8.33490800E-04, -2.27155941E-04, 1.72206011E-04, ]
- [ 5.43593906E-04, 5.25914703E-04, 2.51677062E-04, ]
- [ 2.34097507E-04, -7.48706343E-04, 1.58724370E-04, ]
- [ 2.37664554E-04, -4.29772080E-04, -2.26128716E-04, ]
- [ -2.05207283E-05, -8.79073084E-05, -4.76810655E-04, ]
- [ -1.66233142E-04, -2.75549226E-05, 5.20093938E-04, ]
- [ 2.83236381E-04, 4.56965161E-05, -1.92634610E-04, ]
- [ 3.36408420E-04, -2.57888260E-05, 2.70063210E-04, ]
- [ -4.90082326E-04, -1.50128470E-04, -6.26684389E-04, ]
- [ -1.30903061E-05, -4.83772491E-04, 6.71855468E-04, ]
- [ 6.35229446E-05, 9.10323315E-04, -3.51140858E-04, ]
- [ -4.11905371E-04, 4.75771382E-04, 1.19959572E-04, ]
- [ -3.38130716E-04, 1.36248081E-04, 4.23800002E-04, ]
- [ 3.65732356E-04, -4.18979386E-04, -5.42885081E-04, ]
force_length_stats: {min: 2.97003546E-04, max: 1.22262459E-03, mean: 6.63386201E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 137.47167217
2 2.00000 136.33781537
3 2.00000 136.33753463
4 2.00000 136.33753561
5 2.00000 137.47177276
6 2.00000 136.33765420
7 2.00000 136.33760394
8 2.00000 136.33773330
9 2.00000 137.47165041
10 2.00000 136.33735545
11 2.00000 136.33739885
12 2.00000 136.33731272
13 2.00000 137.47117005
14 2.00000 136.33751141
15 2.00000 136.33779901
16 2.00000 136.33717115
17 2.00000 137.47149776
18 2.00000 136.33775463
19 2.00000 136.33749490
20 2.00000 136.33737236
21 2.00000 137.47178848
22 2.00000 136.33741260
23 2.00000 136.33757634
24 2.00000 136.33799553
25 2.00000 137.47200384
26 2.00000 136.33737563
27 2.00000 136.33720502
28 2.00000 136.33741272
29 2.00000 137.47171363
30 2.00000 136.33735073
31 2.00000 136.33761732
32 2.00000 136.33769664
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
8.96444568900000E-06 6.73780287600000E-06 -1.28224030420000E-05
8.46123788006813E-01 8.46113568261201E-01 9.28258586900000E-06
8.46132494894335E-01 1.40885332690000E-05 8.46129749073824E-01
-1.00332613150000E-05 8.46127438834602E-01 8.46119125899388E-01
-6.86065913700000E-06 1.37047343710000E-05 1.69224886414291E+00
8.46130157240906E-01 8.46117437048858E-01 1.69223757896614E+00
8.46106086213372E-01 -7.65194822300000E-06 2.53836483910073E+00
-2.57219720000000E-07 8.46116270083602E-01 2.53836430976962E+00
-1.36055694000000E-07 1.69222792814994E+00 -1.08160892260000E-05
8.46123733516846E-01 2.53836020136149E+00 -1.22159060180000E-05
8.46120989727017E-01 1.69223474345717E+00 8.46128943908411E-01
7.58967397500000E-06 2.53834160911399E+00 8.46108090158059E-01
-4.97517090000000E-08 1.69222218165832E+00 1.69222275634133E+00
8.46112776633668E-01 2.53834657074701E+00 1.69224961752593E+00
8.46131324883056E-01 1.69223913243787E+00 2.53836389991030E+00
1.07670144110000E-05 2.53835236699033E+00 2.53834691460916E+00
1.69223142363055E+00 5.37555370100000E-06 3.68501093600000E-06
2.53834434038128E+00 8.46105695983981E-01 -1.44669170150000E-05
2.53833922780090E+00 4.98227828700000E-06 8.46112883582920E-01
1.69222783406167E+00 8.46111793445133E-01 8.46103662594405E-01
1.69223254050565E+00 1.47051837030000E-05 1.69223782840158E+00
2.53834456206406E+00 8.46122872846125E-01 1.69224385986557E+00
2.53835207457212E+00 -1.15995940310000E-05 2.53836546387389E+00
1.69223925326345E+00 8.46118099389637E-01 2.53834261193245E+00
1.69223694810093E+00 1.69223250226114E+00 1.11667203180000E-05
2.53834892566123E+00 2.53834384692555E+00 -5.88863935300000E-06
2.53836026262039E+00 1.69223969256766E+00 8.46133909264348E-01
1.69222952528133E+00 2.53836595529893E+00 8.46105182898329E-01
1.69223198071431E+00 1.69221826074983E+00 1.69224458752662E+00
2.53836178664723E+00 2.53834551716150E+00 1.69222195862175E+00
2.53836487125319E+00 1.69224248001715E+00 2.53833724145545E+00
1.69223327764322E+00 2.53836896443121E+00 2.53835953665158E+00
Reduced coordinates (xred)
2.64870000000000E-06 1.99080000000000E-06 -3.78860000000000E-06
2.50001857900000E-01 2.49998838300000E-01 2.74270000000000E-06
2.50004430500000E-01 4.16270000000000E-06 2.50003619200000E-01
-2.96450000000000E-06 2.50002936600000E-01 2.50000480400000E-01
-2.02710000000000E-06 4.04930000000000E-06 5.00004096400000E-01
2.50003739800000E-01 2.49999981400000E-01 5.00000762000000E-01
2.49996627600000E-01 -2.26090000000000E-06 7.50003645800000E-01
-7.60000000000000E-08 2.49999636600000E-01 7.50003489400000E-01
-4.02000000000000E-08 4.99997910500000E-01 -3.19580000000000E-06
2.50001841800000E-01 7.50002275500000E-01 -3.60940000000000E-06
2.50001031100000E-01 4.99999924200000E-01 2.50003381300000E-01
2.24250000000000E-06 7.49996782100000E-01 2.49997219700000E-01
-1.47000000000000E-08 4.99996212600000E-01 4.99996382400000E-01
2.49998604400000E-01 7.49998248100000E-01 5.00004319000000E-01
2.50004084800000E-01 5.00001221000000E-01 7.50003368300000E-01
3.18130000000000E-06 7.49999960700000E-01 7.49998349700000E-01
4.99998943300000E-01 1.58830000000000E-06 1.08880000000000E-06
7.49997589100000E-01 2.49996512300000E-01 -4.27450000000000E-06
7.49996078500000E-01 1.47210000000000E-06 2.49998636000000E-01
4.99997882700000E-01 2.49998313900000E-01 2.49995911500000E-01
4.99999273300000E-01 4.34490000000000E-06 5.00000835700000E-01
7.49997654600000E-01 2.50001587500000E-01 5.00002617800000E-01
7.49999874300000E-01 -3.42730000000000E-06 7.50003830400000E-01
5.00001256700000E-01 2.50000177100000E-01 7.49997078400000E-01
5.00000575600000E-01 4.99999262000000E-01 3.29940000000000E-06
7.49998943900000E-01 7.49997443300000E-01 -1.73990000000000E-06
7.50002293600000E-01 5.00001386500000E-01 2.50004848400000E-01
4.99998382400000E-01 7.50003975600000E-01 2.49996360700000E-01
4.99999107900000E-01 4.99995054100000E-01 5.00002832800000E-01
7.50002743900000E-01 7.49997936800000E-01 4.99996146700000E-01
7.50003655300000E-01 5.00002210100000E-01 7.49995491600000E-01
4.99999491100000E-01 7.50004864700000E-01 7.50002079100000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.05223E-03 4.03697E-04 (free atoms)
-2.79589263208276E-04 -3.09760014809489E-04 1.01374535771866E-03
-2.22829043945975E-04 3.02945149440521E-04 -2.38225712689553E-04
-1.05222742849554E-03 -6.16432660248975E-04 8.74019710872183E-05
3.65814452587321E-05 -5.94022032993410E-04 -1.83301456744300E-04
4.66948251709895E-06 -2.31543873132390E-04 -7.57951340127400E-04
-6.18731273360367E-04 -3.28251517095083E-05 2.32762949790626E-04
3.68786549857255E-04 4.94203696155981E-04 -4.92012902646128E-04
2.20843048289880E-04 2.78863959936974E-04 -3.81320161357353E-04
-1.03010638868400E-05 1.32977244531530E-04 2.65371525955702E-04
-3.06812076665860E-04 -3.25447059386393E-04 7.15488688313110E-04
4.16359780608446E-05 2.95726335915677E-04 -3.21864352183374E-04
1.40099991595140E-04 8.58630297651119E-04 -3.13693059558742E-05
4.06076760701010E-04 9.94132236396922E-05 5.21536670830334E-04
2.31969541426539E-04 2.21075642299328E-04 -5.59743930860236E-04
-2.54239618372268E-04 -3.00524216422868E-04 -1.16930012094844E-04
-4.08499626923711E-04 -2.60306869175516E-04 -6.87571746583444E-06
7.65845467568639E-05 -8.16632589802996E-05 -2.77378183709885E-04
1.68197770761057E-04 5.74501358397456E-04 3.58570587989137E-04
8.33490800397908E-04 -2.27155941452168E-04 1.72206010773537E-04
5.43593906363740E-04 5.25914703470776E-04 2.51677061890335E-04
2.34097506905931E-04 -7.48706343232988E-04 1.58724370149390E-04
2.37664554017927E-04 -4.29772079899652E-04 -2.26128716193280E-04
-2.05207282549847E-05 -8.79073083955019E-05 -4.76810655266316E-04
-1.66233142385864E-04 -2.75549226199504E-05 5.20093938078473E-04
2.83236381141099E-04 4.56965161437823E-05 -1.92634609641407E-04
3.36408420167222E-04 -2.57888260121523E-05 2.70063210071081E-04
-4.90082325642465E-04 -1.50128469630611E-04 -6.26684388771301E-04
-1.30903061109830E-05 -4.83772491212985E-04 6.71855467825064E-04
6.35229445725247E-05 9.10323315094646E-04 -3.51140857780037E-04
-4.11905370986455E-04 4.75771381548291E-04 1.19959572348337E-04
-3.38130716163918E-04 1.36248081383538E-04 4.23800002077623E-04
3.65732355612734E-04 -4.18979386294454E-04 -5.42885081411505E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
9.46261473650514E-04 1.04837347732227E-03 -3.43099075083807E-03
7.54158214363833E-04 -1.02530876992696E-03 8.06267777826410E-04
3.56123216492029E-03 2.08629784563285E-03 -2.95809349085558E-04
-1.23808804034821E-04 2.01044975000521E-03 6.20378281307381E-04
-1.58037234946459E-05 7.83653292300381E-04 2.56526357212098E-03
2.09407743274996E-03 1.11095741206279E-04 -7.87779220677881E-04
-1.24814701439538E-03 -1.67261758352903E-03 1.66520290861874E-03
-7.47436671645649E-04 -9.43806706487891E-04 1.29056664650912E-03
3.48636416930934E-05 -4.50057494799628E-04 -8.98141968451296E-04
1.03839626911330E-03 1.10146580908147E-03 -2.42155000093507E-03
-1.40915718667587E-04 -1.00087691211653E-03 1.08934024403407E-03
-4.74164218554002E-04 -2.90600848349128E-03 1.06168474928477E-04
-1.37435461428975E-03 -3.36461073011829E-04 -1.76512521632514E-03
-7.85093953871877E-04 -7.48223879092807E-04 1.89443654167854E-03
8.60466361192391E-04 1.01711519475670E-03 3.95746118034636E-04
1.38255473233449E-03 8.81000789518458E-04 2.32706594915927E-05
-2.59198100962203E-04 2.76386850121055E-04 9.38778141420595E-04
-5.69260309207674E-04 -1.94438261245544E-03 -1.21357139793159E-03
-2.82092460922271E-03 7.68802469166618E-04 -5.82826077282714E-04
-1.83977726827089E-03 -1.77994253645574E-03 -8.51793465655982E-04
-7.92295989197916E-04 2.53397415748175E-03 -5.37197869039507E-04
-8.04368553137053E-04 1.45455071125797E-03 7.65325856094669E-04
6.94517891571482E-05 2.97519648045324E-04 1.61375135842919E-03
5.62611083410684E-04 9.32588089595435E-05 -1.76024233060845E-03
-9.58605034880616E-04 -1.54658487993147E-04 6.51966057293051E-04
-1.13856420580336E-03 8.72815079733492E-05 -9.14020832589271E-04
1.65866892866715E-03 5.08105301610714E-04 2.12099451326480E-03
4.43037483234386E-05 1.63731348333561E-03 -2.27387467518989E-03
-2.14991500217373E-04 -3.08096195023838E-03 1.18842569893080E-03
1.39408137094253E-03 -1.61023396770874E-03 -4.05999573825776E-04
1.14439326493530E-03 -4.61127544000142E-04 -1.43433839303165E-03
-1.23781018560063E-03 1.41802316353199E-03 1.83737827148479E-03
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Kinetic energy of ions (ekin) [Ha]= 0.00000000000000E+00
Total energy (etotal) [Ha]= -2.81589786956126E+02
--- Iteration: (2/2) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -281.57464248186 -2.816E+02 0.000E+00 7.644E+01
ETOT 2 -281.58560513741 -1.096E-02 0.000E+00 1.664E+00
ETOT 3 -281.58592040238 -3.153E-04 0.000E+00 1.209E-01
ETOT 4 -281.58595455114 -3.415E-05 0.000E+00 3.938E-03
ETOT 5 -281.58595476502 -2.139E-07 0.000E+00 1.278E-02
ETOT 6 -281.58595535939 -5.944E-07 0.000E+00 1.667E-03
ETOT 7 -281.58595542625 -6.686E-08 0.000E+00 2.958E-04
ETOT 8 -281.58595543643 -1.018E-08 0.000E+00 5.760E-05
ETOT 9 -281.58595543907 -2.645E-09 0.000E+00 9.311E-06
ETOT 10 -281.58595543962 -5.490E-10 0.000E+00 1.296E-06
ETOT 11 -281.58595543963 -5.457E-12 0.000E+00 7.618E-07
At SCF step 11, etot is converged :
for the second time, diff in etot= 5.457E-12 < toldfe= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.03144160E+01 sigma(3 2)= -2.91955518E-06
sigma(2 2)= -1.03144226E+01 sigma(3 1)= 5.10270513E-07
sigma(3 3)= -1.03144227E+01 sigma(2 1)= 1.47693862E-05
--- !ResultsGS
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.3844700, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.3844700, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.3844700, ]
lattice_lengths: [ 3.38447, 3.38447, 3.38447, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.8767876E+01
convergence: {deltae: -5.457E-12, res2: 7.618E-07, residm: 0.000E+00, diffor: null, }
etotal : -2.81585955E+02
entropy : 0.00000000E+00
fermie : 1.03836857E+01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.03144160E+01, 1.47693862E-05, 5.10270513E-07, ]
- [ 1.47693862E-05, -1.03144226E+01, -2.91955518E-06, ]
- [ 5.10270513E-07, -2.91955518E-06, -1.03144227E+01, ]
pressure_GPa: 3.0346E+05
xred :
- [ 2.1067E-04, -3.1727E-04, 2.3092E-04, B]
- [ 2.5047E-01, 2.4985E-01, 4.9937E-04, B]
- [ 2.5076E-01, -1.6336E-05, 2.5020E-01, B]
- [ 1.0238E-04, 2.5029E-01, 2.5015E-01, B]
- [ 3.8524E-04, -1.2123E-03, 5.0014E-01, B]
- [ 2.5010E-01, 2.4885E-01, 4.9977E-01, B]
- [ 2.5020E-01, 1.0320E-03, 7.5044E-01, B]
- [ 1.9447E-04, 2.4978E-01, 7.5049E-01, B]
- [ -7.1920E-05, 5.0024E-01, 3.8884E-04, B]
- [ 2.4994E-01, 7.5013E-01, -2.2542E-04, B]
- [ 2.4989E-01, 4.9968E-01, 2.5003E-01, B]
- [ 6.6424E-04, 7.4890E-01, 2.4945E-01, B]
- [ -1.7782E-04, 5.0045E-01, 4.9945E-01, B]
- [ 2.5031E-01, 7.5016E-01, 5.0038E-01, B]
- [ 2.5001E-01, 5.0088E-01, 7.5011E-01, B]
- [ 1.7641E-04, 7.5023E-01, 7.4950E-01, B]
- [ 4.9989E-01, 5.2759E-04, 6.0236E-04, B]
- [ 7.4988E-01, 2.4979E-01, 1.0480E-04, B]
- [ 7.4943E-01, 2.4369E-04, 2.4967E-01, B]
- [ 4.9980E-01, 2.4984E-01, 2.5022E-01, B]
- [ 4.9954E-01, 3.2934E-04, 4.9932E-01, B]
- [ 7.4924E-01, 2.4928E-01, 5.0035E-01, B]
- [ 7.4934E-01, 1.7188E-05, 7.4952E-01, B]
- [ 4.9999E-01, 2.5048E-01, 7.5064E-01, B]
- [ 4.9996E-01, 5.0015E-01, -1.4689E-04, B]
- [ 7.4951E-01, 7.4973E-01, 3.4034E-04, B]
- [ 7.4997E-01, 4.9981E-01, 2.5003E-01, B]
- [ 5.0001E-01, 7.5066E-01, 2.4900E-01, B]
- [ 5.0002E-01, 4.9963E-01, 4.9962E-01, B]
- [ 7.5052E-01, 7.5040E-01, 4.9951E-01, B]
- [ 7.4987E-01, 5.0013E-01, 7.4950E-01, B]
- [ 4.9986E-01, 7.5008E-01, 7.5070E-01, B]
cartesian_forces: # hartree/bohr
- [ -5.61102335E-02, 6.43632461E-03, 1.18460618E-02, ]
- [ -8.24688965E-02, 5.76261423E-02, -3.73905562E-02, ]
- [ -1.56357807E-01, -3.74289937E-02, -2.67924585E-02, ]
- [ -4.01459951E-02, -8.54373244E-02, 3.45272376E-02, ]
- [ -5.00434313E-02, 1.15045102E-01, -6.37836680E-02, ]
- [ -8.16523914E-02, 1.43844251E-01, 7.88649260E-02, ]
- [ 7.99812543E-03, -5.98531588E-02, -9.83787806E-03, ]
- [ -2.24368107E-02, 5.97044676E-02, -6.09932932E-02, ]
- [ -1.64351794E-02, -4.72896685E-02, -1.06437318E-01, ]
- [ -1.63767492E-02, 4.02132995E-03, 7.14952812E-04, ]
- [ 6.70061722E-02, 2.82912631E-02, 3.33083746E-02, ]
- [ -3.73941307E-02, 1.36041061E-01, 1.58842655E-02, ]
- [ 2.24756789E-02, -1.18599511E-01, 9.55349541E-02, ]
- [ 6.00565981E-02, -3.74659551E-02, -2.76734109E-02, ]
- [ -4.45660960E-02, -1.16476517E-01, -5.34549976E-02, ]
- [ -5.41570252E-02, -1.50061190E-02, 8.42009601E-02, ]
- [ 2.96706195E-02, -2.83518528E-02, -1.04866716E-01, ]
- [ 5.94808762E-02, 2.81388135E-02, -2.72760034E-02, ]
- [ 1.57176619E-01, -2.06003425E-02, 3.21943375E-02, ]
- [ 4.14663597E-02, 9.94690384E-02, -2.05411282E-02, ]
- [ 4.93967189E-02, -9.96681863E-02, 1.17428077E-01, ]
- [ 1.36394669E-01, 3.65248231E-02, -3.85582553E-03, ]
- [ 3.85941891E-02, -2.48574297E-02, 5.32365157E-02, ]
- [ -1.71394311E-02, 6.68563616E-03, -4.74590860E-02, ]
- [ 8.08143764E-03, -2.59416661E-02, 3.37733322E-02, ]
- [ 8.52837779E-02, 3.50010409E-02, -6.70379182E-02, ]
- [ -4.55520469E-02, -1.38013199E-02, 2.23599531E-02, ]
- [ -1.03203010E-02, -1.20885026E-01, 1.19473154E-01, ]
- [ -1.63354501E-02, 8.34210143E-02, 1.40239110E-02, ]
- [ -1.13329893E-01, -2.38585748E-02, 8.66843846E-03, ]
- [ 5.46007697E-02, 3.72165195E-03, 7.48436590E-03, ]
- [ 4.31392567E-02, 3.15496846E-02, -1.06123559E-01, ]
force_length_stats: {min: 1.68783935E-02, max: 1.83242894E-01, mean: 1.05042158E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 137.14041795
2 2.00000 136.45377603
3 2.00000 136.43992480
4 2.00000 136.40610441
5 2.00000 136.78789925
6 2.00000 136.32425831
7 2.00000 136.35458858
8 2.00000 136.38631861
9 2.00000 136.99477140
10 2.00000 136.38555315
11 2.00000 136.41259988
12 2.00000 136.39853817
13 2.00000 136.79018975
14 2.00000 136.41442534
15 2.00000 136.37152563
16 2.00000 136.32652356
17 2.00000 136.90418534
18 2.00000 136.36036324
19 2.00000 136.44782191
20 2.00000 136.39595498
21 2.00000 136.87588502
22 2.00000 136.27668527
23 2.00000 136.36212434
24 2.00000 136.37102498
25 2.00000 137.49717221
26 2.00000 136.41740064
27 2.00000 136.31540661
28 2.00000 136.42268245
29 2.00000 137.01893659
30 2.00000 136.36234250
31 2.00000 136.34520880
32 2.00000 136.43878457
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
7.12998367199713E-04 -1.07378338664201E-03 7.81525354007332E-04
8.47703075798860E-01 8.45623126457360E-01 1.69009666126543E-03
8.48675565185685E-01 -5.52872828575824E-05 8.46806908980522E-01
3.46505482571303E-04 8.47103961919929E-01 8.46626853869722E-01
1.30382514476903E-03 -4.10302831462066E-03 1.69271682555418E+00
8.46442600258449E-01 8.42233238477668E-01 1.69145223335235E+00
8.46795908030737E-01 3.49274483303559E-03 2.53985855953258E+00
6.58177436694508E-04 8.45373147449242E-01 2.54002395278131E+00
-2.43410772406896E-04 1.69303766405659E+00 1.31603351395620E-03
8.45928340651944E-01 2.53880257159466E+00 -7.62924108537506E-04
8.45738407600332E-01 1.69114404360632E+00 8.46217603587251E-01
2.24809426365075E-03 2.53461557268912E+00 8.44264520940004E-01
-6.01819826455386E-04 1.69377341684734E+00 1.69036827614711E+00
8.47159785278623E-01 2.53888049102212E+00 1.69352686721084E+00
8.46146183728944E-01 1.69519685624365E+00 2.53873011305890E+00
5.97057171663214E-04 2.53912030989949E+00 2.53666091088541E+00
1.69186243019645E+00 1.78562642982772E-03 2.03868551015521E-03
2.53793987879760E+00 8.45400065713258E-01 3.54676742832475E-04
2.53643679857615E+00 8.24777516357169E-04 8.44998824484434E-01
1.69156759441542E+00 8.45585724916769E-01 8.46846879779491E-01
1.69068608722873E+00 1.11465227919397E-03 1.68994540068545E+00
2.53579436526020E+00 8.43665819712129E-01 1.69341807581691E+00
2.53612764787909E+00 5.81706026457627E-05 2.53674217090081E+00
1.69220973552748E+00 8.47727649625542E-01 2.54052231423485E+00
1.69210166724675E+00 1.69273066913753E+00 -4.97159710941012E-04
2.53670587009668E+00 2.53742867620165E+00 1.15186320579944E-03
2.53824496608041E+00 1.69159106268860E+00 8.46209893656993E-01
1.69227482970255E+00 2.54058554295288E+00 8.42735242726439E-01
1.69229025334598E+00 1.69099651696041E+00 1.69094322468740E+00
2.54012279498780E+00 2.53970971497038E+00 1.69059209604822E+00
2.53792251601891E+00 1.69267450046119E+00 2.53666531331662E+00
1.69177144034259E+00 2.53861125548540E+00 2.54071548103082E+00
Reduced coordinates (xred)
2.10667657624299E-04 -3.17267810511547E-04 2.30915137084191E-04
2.50468485700526E-01 2.49853928815253E-01 4.99368190962080E-04
2.50755824452776E-01 -1.63355807135482E-05 2.50203697766718E-01
1.02381017580686E-04 2.50291467178001E-01 2.50150497380601E-01
3.85237613206508E-04 -1.21231043992728E-03 5.00142363665266E-01
2.50096056475149E-01 2.48852327979763E-01 4.99768718101314E-01
2.50200447346479E-01 1.03199166576616E-03 7.50444991249022E-01
1.94469868751831E-04 2.49780068208388E-01 7.50493859535264E-01
-7.19199084071941E-05 5.00237160931133E-01 3.88844786319927E-04
2.49944109610055E-01 7.50132981410579E-01 -2.25419078478316E-04
2.49887990616059E-01 4.99677658128546E-01 2.50029577330350E-01
6.64238200855895E-04 7.48895860412152E-01 2.49452505396710E-01
-1.77818041364050E-04 5.00454551775416E-01 4.99448444260728E-01
2.50307961151561E-01 7.50156004048529E-01 5.00381704435508E-01
2.50008475102141E-01 5.00875131481043E-01 7.50111572287210E-01
1.76410832911272E-04 7.50226862669631E-01 7.49500190837977E-01
4.99889917829511E-01 5.27594107741455E-04 6.02364775032786E-04
7.49878083953352E-01 2.49788021673485E-01 1.04795357273805E-04
7.49433972993157E-01 2.43694733992965E-04 2.49669468036187E-01
4.99802803515889E-01 2.49842877885391E-01 2.50215507828254E-01
4.99542347022939E-01 3.29343229277839E-04 4.99323498416428E-01
7.49244154996261E-01 2.49275608799052E-01 5.00349560142921E-01
7.49342629090845E-01 1.71875072450820E-05 7.49524200510216E-01
4.99992535176108E-01 2.50475746461201E-01 7.50641109017025E-01
4.99960604539780E-01 5.00146453990590E-01 -1.46894406196838E-04
7.49513474811914E-01 7.49727040334721E-01 3.40337838952462E-04
7.49968227249883E-01 4.99809737621726E-01 2.50027299298559E-01
5.00011768372168E-01 7.50659791031648E-01 2.49000653788168E-01
5.00016325553478E-01 4.99634068838079E-01 4.99618322717412E-01
7.50523064168925E-01 7.50401012557470E-01 4.99514575708520E-01
7.49872953821103E-01 5.00129857986978E-01 7.49501491612164E-01
4.99863033308788E-01 7.50076453768358E-01 7.50698183476532E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.57177E-01 6.53167E-02 (free atoms)
-5.61102335435432E-02 6.43632460679534E-03 1.18460618235047E-02
-8.24688964658565E-02 5.76261422930736E-02 -3.73905562090711E-02
-1.56357807036841E-01 -3.74289937222160E-02 -2.67924585153180E-02
-4.01459950539606E-02 -8.54373244169528E-02 3.45272376184865E-02
-5.00434313431501E-02 1.15045102227539E-01 -6.37836680195669E-02
-8.16523913588531E-02 1.43844251045885E-01 7.88649259771572E-02
7.99812542607318E-03 -5.98531587842519E-02 -9.83787805589018E-03
-2.24368107453372E-02 5.97044676213139E-02 -6.09932932400079E-02
-1.64351794061917E-02 -4.72896685356826E-02 -1.06437317657450E-01
-1.63767492388466E-02 4.02132995150474E-03 7.14952812317267E-04
6.70061722417635E-02 2.82912630821576E-02 3.33083745647446E-02
-3.73941306603154E-02 1.36041061398938E-01 1.58842654677976E-02
2.24756788864288E-02 -1.18599510554481E-01 9.55349541345284E-02
6.00565981050859E-02 -3.74659551378760E-02 -2.76734109208849E-02
-4.45660959781984E-02 -1.16476516528730E-01 -5.34549976459291E-02
-5.41570252313851E-02 -1.50061190330666E-02 8.42009600819499E-02
2.96706194561057E-02 -2.83518527684852E-02 -1.04866716038802E-01
5.94808761731101E-02 2.81388134880247E-02 -2.72760033822335E-02
1.57176619282396E-01 -2.06003424839600E-02 3.21943374544310E-02
4.14663597471109E-02 9.94690384328974E-02 -2.05411281605198E-02
4.93967189359606E-02 -9.96681863463772E-02 1.17428077135454E-01
1.36394669234195E-01 3.65248231241513E-02 -3.85582553250402E-03
3.85941891040496E-02 -2.48574296526194E-02 5.32365156530755E-02
-1.71394311306137E-02 6.68563616029604E-03 -4.74590860242925E-02
8.08143764174656E-03 -2.59416660545021E-02 3.37733321932986E-02
8.52837779249888E-02 3.50010408657940E-02 -6.70379181572288E-02
-4.55520468772811E-02 -1.38013199264517E-02 2.23599531277715E-02
-1.03203009676381E-02 -1.20885026387215E-01 1.19473153610660E-01
-1.63354501369507E-02 8.34210143057959E-02 1.40239110339028E-02
-1.13329893447396E-01 -2.38585748269295E-02 8.66843845820263E-03
5.46007697269678E-02 3.72165194530793E-03 7.48436589505463E-03
4.31392567363762E-02 3.15496846103216E-02 -1.06123559482638E-01
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.89903402121116E-01 -2.17835475419606E-02 -4.00926408597969E-02
2.79113506021797E-01 -1.95033949806639E-01 1.26547215772915E-01
5.29188307181978E-01 1.26677306383028E-01 9.06782720713382E-02
1.35872915880278E-01 2.89160061369444E-01 -1.16856399902639E-01
1.69370492077951E-01 -3.89366697136040E-01 2.15873910902184E-01
2.76350068982297E-01 -4.86836552337266E-01 -2.66915976021909E-01
-2.70694155607819E-02 2.02571220310537E-01 3.32960031438186E-02
7.59367128632712E-02 -2.02067979530308E-01 2.06429971172010E-01
5.56243716448736E-02 1.60050464468962E-01 3.60233908492110E-01
5.54266164963992E-02 -1.36100705809692E-02 -2.41973634470342E-03
-2.26780379767081E-01 -9.57509311636699E-02 -1.12731194463141E-01
1.26559313395918E-01 -4.60426891072865E-01 -5.37598199477969E-02
-7.60682609207516E-02 4.01396485486324E-01 -3.23335186219687E-01
-2.03259754588720E-01 1.26802401185487E-01 9.36598290594072E-02
1.50832614855333E-01 3.94211275895990E-01 1.80916835882718E-01
1.83292827184866E-01 5.07877596838428E-02 -2.84975623368557E-01
-1.00419321430606E-01 9.59559951393549E-02 3.54918254431844E-01
-2.01311240981606E-01 -9.52349700858150E-02 9.23148151670678E-02
-5.31959552662691E-01 6.97212411266880E-02 -1.08960769284398E-01
-1.40341650573304E-01 -3.36649976504988E-01 6.95208320254344E-02
-1.67181713337191E-01 3.37323986643723E-01 -3.97431804222631E-01
-4.61623666183055E-01 -1.23617168118996E-01 1.30499258399939E-02
-1.30620875196983E-01 8.41292249364007E-02 -1.80177390132365E-01
5.80078904786282E-02 -2.26273350154371E-02 1.60623852876637E-01
-2.73513832553620E-02 8.77987905114808E-02 -1.14304829608253E-01
-2.88640387873787E-01 -1.18459972779054E-01 2.26887822865596E-01
1.54169536094752E-01 4.67101532514779E-02 -7.56765905623487E-02
3.49287490159422E-02 4.09131745256738E-01 -4.04353304200671E-01
5.52868409250054E-02 -2.82335920287537E-01 -4.74635061769131E-02
3.83561624475908E-01 8.07486307444979E-02 -2.93380699086330E-02
-1.84794667117831E-01 -1.25958193593363E-02 -2.53306118408355E-02
-1.46003520246563E-01 -1.06778961073095E-01 3.59172003362205E-01
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 5.93944E-04 2.14937E-04 (free atoms)
1.01631061587859E-04 -1.55849112930088E-04 1.14434660180262E-04
2.27907550600089E-04 -7.08169160217745E-05 2.42559031021411E-04
3.67113235093611E-04 -9.90155141528261E-06 9.76890094585565E-05
5.14369500136427E-05 1.41002585209251E-04 7.32900251639182E-05
1.89112174075638E-04 -5.93944299435244E-04 6.76533152536640E-05
4.51897852319684E-05 -5.60427875925680E-04 -1.13354929621948E-04
9.94664697589913E-05 5.04969716607142E-04 2.15608743915803E-04
9.49637665526135E-05 -1.07270869697095E-04 2.39529510303265E-04
-3.50992102477001E-05 1.16809795208274E-04 1.91398542421315E-04
-2.81384223546101E-05 6.38848400598579E-05 -1.08442120345556E-04
-5.52083846806619E-05 -1.57424196937967E-04 1.28488956183607E-05
3.23247759753422E-04 -5.37764093577460E-04 -2.65994845471190E-04
-8.68981060738747E-05 2.23803312555697E-04 -2.67666347763831E-04
1.51027414030156E-04 7.69981022441658E-05 1.84387055389130E-04
2.18861427538090E-06 4.26809580081367E-04 5.28598154452265E-05
8.46650039478335E-05 1.10848813665291E-04 -2.43264730934133E-04
-5.32538772815473E-05 2.56878797228142E-04 2.93669890058521E-04
-5.83875245252086E-05 -1.01913240132370E-04 5.31990481201715E-05
-2.74639543625781E-04 1.18324526130070E-04 -1.60772882256705E-04
-9.53585960181918E-05 -7.59965370737844E-05 1.07191237657252E-04
-2.23171986312040E-04 1.58838078875680E-04 -3.30792051807374E-04
-3.67998279541697E-04 -3.54441653890340E-04 1.69462125758300E-04
-3.20948975138610E-04 1.00822847310959E-05 -2.34133857883389E-04
-4.22975673408316E-06 2.32239652215974E-04 3.14408062867287E-04
-1.95688654032793E-05 7.18702375622353E-05 -7.33102811491447E-05
-2.37128285785375E-04 -1.32041358405548E-04 1.66999358049251E-04
-1.65494609988664E-05 -9.35615113810212E-05 1.10736256074464E-05
6.53907380231825E-06 3.20339431542078E-04 -4.86351720363515E-04
8.39672954623665E-06 -1.76439993187165E-04 -1.87706092097610E-04
2.54160437617656E-04 1.96750357682042E-04 -2.35186674251267E-04
-6.37660124224207E-05 6.23103446985090E-05 -2.41309544749748E-04
-6.67007387434685E-05 3.50327537139495E-05 3.40024126406271E-04
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-02
Total energy (etotal) [Ha]= -2.81585955439629E+02
Difference of energy with previous step (new-old):
Absolute (Ha)= 3.83152E-03
Relative = 1.36068E-05
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 00.000E+00; max= 00.000E+00
reduced coordinates (array xred) for 32 atoms
0.000210667658 -0.000317267811 0.000230915137
0.250468485701 0.249853928815 0.000499368191
0.250755824453 -0.000016335581 0.250203697767
0.000102381018 0.250291467178 0.250150497381
0.000385237613 -0.001212310440 0.500142363665
0.250096056475 0.248852327980 0.499768718101
0.250200447346 0.001031991666 0.750444991249
0.000194469869 0.249780068208 0.750493859535
-0.000071919908 0.500237160931 0.000388844786
0.249944109610 0.750132981411 -0.000225419078
0.249887990616 0.499677658129 0.250029577330
0.000664238201 0.748895860412 0.249452505397
-0.000177818041 0.500454551775 0.499448444261
0.250307961152 0.750156004049 0.500381704436
0.250008475102 0.500875131481 0.750111572287
0.000176410833 0.750226862670 0.749500190838
0.499889917830 0.000527594108 0.000602364775
0.749878083953 0.249788021673 0.000104795357
0.749433972993 0.000243694734 0.249669468036
0.499802803516 0.249842877885 0.250215507828
0.499542347023 0.000329343229 0.499323498416
0.749244154996 0.249275608799 0.500349560143
0.749342629091 0.000017187507 0.749524200510
0.499992535176 0.250475746461 0.750641109017
0.499960604540 0.500146453991 -0.000146894406
0.749513474812 0.749727040335 0.000340337839
0.749968227250 0.499809737622 0.250027299299
0.500011768372 0.750659791032 0.249000653788
0.500016325553 0.499634068838 0.499618322717
0.750523064169 0.750401012557 0.499514575709
0.749872953821 0.500129857987 0.749501491612
0.499863033309 0.750076453768 0.750698183477
rms dE/dt= 2.2106E-01; max dE/dt= 5.2919E-01; dE/dt below (all hartree)
1 0.189903490464 -0.021783298798 -0.040092587177
2 0.279113594365 -0.195033701063 0.126547269455
3 0.529188395525 0.126677555127 0.090678325754
4 0.135873004223 0.289160310113 -0.116856346220
5 0.169370580421 -0.389366448392 0.215873964585
6 0.276350157325 -0.486836303593 -0.266915922339
7 -0.027069327218 0.202571469055 0.033296056826
8 0.075936801206 -0.202067730786 0.206430024854
9 0.055624459988 0.160050713213 0.360233962175
10 0.055426704839 -0.013609821837 -0.002419682662
11 -0.226780291424 -0.095750682420 -0.112731140781
12 0.126559401739 -0.460426642329 -0.053759766265
13 -0.076068172578 0.401396734230 -0.323335132537
14 -0.203259666246 0.126802649929 0.093659882742
15 0.150832703198 0.394211524640 0.180916889565
16 0.183292915528 0.050788008428 -0.284975569686
17 -0.100419233088 0.095956243883 0.354918308114
18 -0.201311152639 -0.095234721342 0.092314868850
19 -0.531959464320 0.069721489871 -0.108960715602
20 -0.140341562230 -0.336649727761 0.069520885708
21 -0.167181624994 0.337324235388 -0.397431750540
22 -0.461623577840 -0.123616919375 0.013049979522
23 -0.130620786854 0.084129473680 -0.180177336450
24 0.058007978822 -0.022627086271 0.160623906559
25 -0.027351294912 0.087799039255 -0.114304775926
26 -0.288640299531 -0.118459724035 0.226887876548
27 0.154169624438 0.046710401995 -0.075676536880
28 0.034928837359 0.409131994001 -0.404353250518
29 0.055286929268 -0.282335671544 -0.047463452494
30 0.383561712819 0.080748879488 -0.029338016226
31 -0.184794578775 -0.012595570615 -0.025330558158
32 -0.146003431903 -0.106778712329 0.359172057045
cartesian coordinates (angstrom) at end:
1 0.00037730248568 -0.00056822169517 0.00041356540528
2 0.44858514736440 0.44748448557785 0.00089436063346
3 0.44909976658350 -0.00002925677001 0.44811091630904
4 0.00018336280403 0.44826810995432 0.44801563524811
5 0.00068995455060 -0.00217122907030 0.89574716468009
6 0.44791813243643 0.44569063411933 0.89507797130872
7 0.44810509485714 0.00184828096106 1.34403526274687
8 0.00034829249871 0.44735220238413 1.34412278508455
9 -0.00012880743308 0.89591694510320 0.00069641494133
10 0.44764599797337 1.34347645799758 -0.00040372205012
11 0.44754548973130 0.89491488431920 0.44779906932602
12 0.00118964024709 1.34126079360437 0.44676554250260
13 -0.00031846933584 0.89630628871122 0.89450436586062
14 0.44829765040345 1.34351769118270 0.89617582026280
15 0.44776127556476 0.89705954039756 1.34343811459188
16 0.00031594904747 1.34364459786679 1.34234313996171
17 0.89529503812965 0.00094491280972 0.00107882590746
18 1.34301994063136 0.44736644691594 0.00018768684872
19 1.34222454483548 0.00043645346381 0.44715411920250
20 0.89513901775405 0.44746469353501 0.44813206794486
21 0.89467254424165 0.00058984858165 0.89428058980424
22 1.34188458376664 0.44644872345806 0.89611825033664
23 1.34206094933258 0.00003078255713 1.34238614090983
24 0.89547882419525 0.44859815127341 1.34438650660740
25 0.89542163692412 0.89575449038888 -0.00026308558806
26 1.34236693135163 1.34274942386861 0.00060953975592
27 1.34318138586805 0.89515143662935 0.44779498940665
28 0.89551327054911 1.34441996580392 0.44595628332639
29 0.89552143238969 0.89483681658052 0.89480861552425
30 1.34417509012747 1.34395649759693 0.89462280625111
31 1.34301075264460 0.89572476720552 1.34234546962797
32 0.89524688837278 1.34337521787292 1.34448872607329
cartesian forces (hartree/bohr) at end:
1 -0.05611023354354 0.00643632460680 0.01184606182350
2 -0.08246889646586 0.05762614229307 -0.03739055620907
3 -0.15635780703684 -0.03742899372222 -0.02679245851532
4 -0.04014599505396 -0.08543732441695 0.03452723761849
5 -0.05004343134315 0.11504510222754 -0.06378366801957
6 -0.08165239135885 0.14384425104588 0.07886492597716
7 0.00799812542607 -0.05985315878425 -0.00983787805589
8 -0.02243681074534 0.05970446762131 -0.06099329324001
9 -0.01643517940619 -0.04728966853568 -0.10643731765745
10 -0.01637674923885 0.00402132995150 0.00071495281232
11 0.06700617224176 0.02829126308216 0.03330837456474
12 -0.03739413066032 0.13604106139894 0.01588426546780
13 0.02247567888643 -0.11859951055448 0.09553495413453
14 0.06005659810509 -0.03746595513788 -0.02767341092088
15 -0.04456609597820 -0.11647651652873 -0.05345499764593
16 -0.05415702523139 -0.01500611903307 0.08420096008195
17 0.02967061945611 -0.02835185276849 -0.10486671603880
18 0.05948087617311 0.02813881348802 -0.02727600338223
19 0.15717661928240 -0.02060034248396 0.03219433745443
20 0.04146635974711 0.09946903843290 -0.02054112816052
21 0.04939671893596 -0.09966818634638 0.11742807713545
22 0.13639466923419 0.03652482312415 -0.00385582553250
23 0.03859418910405 -0.02485742965262 0.05323651565308
24 -0.01713943113061 0.00668563616030 -0.04745908602429
25 0.00808143764175 -0.02594166605450 0.03377333219330
26 0.08528377792499 0.03500104086579 -0.06703791815723
27 -0.04555204687728 -0.01380131992645 0.02235995312777
28 -0.01032030096764 -0.12088502638722 0.11947315361066
29 -0.01633545013695 0.08342101430580 0.01402391103390
30 -0.11332989344740 -0.02385857482693 0.00866843845820
31 0.05460076972697 0.00372165194531 0.00748436589505
32 0.04313925673638 0.03154968461032 -0.10612355948264
frms,max,avg= 6.5316695E-02 1.5717662E-01 -2.610E-08 -7.350E-08 -1.586E-08 h/b
cartesian forces (eV/Angstrom) at end:
1 -2.88530397500656 0.33096909065630 0.60914893966726
2 -4.24072080546030 2.96325513051856 -1.92269954417528
3 -8.04024103404610 -1.92467608040517 -1.37772349484974
4 -2.06438989457950 -4.39336349514314 1.77546179467077
5 -2.57333648888322 5.91585651670047 -3.27988780753404
6 -4.19873442825120 7.39676816711971 4.05539720724749
7 0.41128011107887 -3.07777291325806 -0.50588398706738
8 -1.15374709997871 3.07012690688133 -3.13640097928957
9 -0.84513083400074 -2.43173232378123 -5.47322647459228
10 -0.84212623424319 0.20678508288306 0.03676434869444
11 3.44559562328505 1.45479511799856 1.71278534169858
12 -1.92288334983304 6.99551205599352 0.81680170264716
13 1.15574577998609 -6.09863152629942 4.91260444857200
14 3.08823418286976 -1.92657671265691 -1.42302388511814
15 -2.29168060362167 -5.98946279335054 -2.74876626688919
16 -2.78486597375119 -0.77164560118839 4.32978709018001
17 1.52572446862432 -1.45791076467769 -5.39246289890834
18 3.05862937330256 1.44695584533543 -1.40258836955254
19 8.08234604907960 -1.05931211299166 1.65549925501355
20 2.13228577126745 5.11490317996627 -1.05626719030983
21 2.54008120261352 -5.12514377655783 6.03839400300075
22 7.01369530044334 1.87818176277493 -0.19827450419062
23 1.98459283096110 -1.27822031839327 2.73753147204630
24 -0.88134491067720 0.34378920511496 -2.44044412058639
25 0.41556419709791 -1.33397399116620 1.73669442225579
26 4.38546781773042 1.79982573519449 -3.44722806375620
27 -2.34238023305873 -0.70969234539411 1.14979492271145
28 -0.53069116852066 -6.21615746587712 6.14355605474172
29 -0.84000254921571 4.28968066919211 0.72113843938749
30 -5.82765694242007 -1.22685714242679 0.44574899017561
31 2.80768423124424 0.19137502151109 0.38486153600923
32 2.21830958596354 1.62234987572671 -5.45709238190004
frms,max,avg= 3.3587192E+00 8.0823460E+00 -1.342E-06 -3.779E-06 -8.156E-07 e/A
length scales= 3.384470000000 3.384470000000 3.384470000000 bohr
= 1.790984387157 1.790984387157 1.790984387157 angstroms
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 2, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.30888340478549E+03
hartree : 1.84181708464436E+01
xc : -1.94685952077039E+02
Ewald energy : -1.08372926657027E+03
psp_core : -3.66144270079341E+01
local_psp : -2.93857885416311E+02
non_local_psp : 0.00000000000000E+00
total_energy : -2.81585955439629E+02
total_energy_eV : -7.66234352305260E+03
band_energy : 0.00000000000000E+00
...
rms coord change= 4.4010E-04 atom, delta coord (reduced):
1 0.000208018958 -0.000319258611 0.000234703737
2 0.000466627801 -0.000144909485 0.000496625491
3 0.000751393953 -0.000020498281 0.000200078567
4 0.000105345518 0.000288530578 0.000150016981
5 0.000387264713 -0.001216359740 0.000138267265
6 0.000092316675 -0.001147653420 -0.000232043899
7 0.000203819746 0.001034252566 0.000441345449
8 0.000194545869 -0.000219568392 0.000490370135
9 -0.000071879708 0.000239250431 0.000392040586
10 -0.000057732190 0.000130705911 -0.000221809678
11 -0.000113040484 -0.000322266071 0.000026196030
12 0.000661995701 -0.001100921688 -0.000544714303
13 -0.000177803341 0.000458339175 -0.000547938139
14 0.000309356752 0.000157755949 0.000377385436
15 0.000004390302 0.000873910481 0.000108203987
16 0.000173229533 0.000226901970 -0.000498158862
17 -0.000109025470 0.000526005808 0.000601275975
18 -0.000119505147 -0.000208490627 0.000109069857
19 -0.000562105507 0.000242222634 -0.000329167964
20 -0.000195079184 -0.000155436015 0.000219596328
21 -0.000456926277 0.000324998329 -0.000677337284
22 -0.000753499604 -0.000725978701 0.000346942343
23 -0.000657245209 0.000020614807 -0.000479629890
24 -0.000008721524 0.000475569361 0.000644030617
25 -0.000039971060 0.000147191991 -0.000150193806
26 -0.000485469088 -0.000270402965 0.000342077739
27 -0.000034066350 -0.000191648878 0.000022450899
28 0.000013385972 0.000655815432 -0.000995706912
29 0.000017217653 -0.000360985262 -0.000384510083
30 0.000520320269 0.000403075757 -0.000481570991
31 -0.000130701479 0.000127647887 -0.000493999988
32 -0.000136457791 0.000071589068 0.000696104377
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.03144160E+01 sigma(3 2)= -2.91955518E-06
sigma(2 2)= -1.03144226E+01 sigma(3 1)= 5.10270513E-07
sigma(3 3)= -1.03144227E+01 sigma(2 1)= 1.47693862E-05
-Cartesian components of stress tensor (GPa) [Pressure= 3.0346E+05 GPa]
- sigma(1 1)= -3.03460545E+05 sigma(3 2)= -8.58962645E-02
- sigma(2 2)= -3.03460740E+05 sigma(3 1)= 1.50126743E-02
- sigma(3 3)= -3.03460741E+05 sigma(2 1)= 4.34530270E-01
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 3.3844700000E+00 3.3844700000E+00 3.3844700000E+00 Bohr
amu 1.08113000E+01
chkprim 0
densfor_pred 0
diemix 5.00000000E-01
dtion 6.93000000E+00
ecut 7.50000000E+01 Hartree
etotal -2.8158595544E+02
fcart -5.6110233544E-02 6.4363246068E-03 1.1846061824E-02
-8.2468896466E-02 5.7626142293E-02 -3.7390556209E-02
-1.5635780704E-01 -3.7428993722E-02 -2.6792458515E-02
-4.0145995054E-02 -8.5437324417E-02 3.4527237618E-02
-5.0043431343E-02 1.1504510223E-01 -6.3783668020E-02
-8.1652391359E-02 1.4384425105E-01 7.8864925977E-02
7.9981254261E-03 -5.9853158784E-02 -9.8378780559E-03
-2.2436810745E-02 5.9704467621E-02 -6.0993293240E-02
-1.6435179406E-02 -4.7289668536E-02 -1.0643731766E-01
-1.6376749239E-02 4.0213299515E-03 7.1495281232E-04
6.7006172242E-02 2.8291263082E-02 3.3308374565E-02
-3.7394130660E-02 1.3604106140E-01 1.5884265468E-02
2.2475678886E-02 -1.1859951055E-01 9.5534954135E-02
6.0056598105E-02 -3.7465955138E-02 -2.7673410921E-02
-4.4566095978E-02 -1.1647651653E-01 -5.3454997646E-02
-5.4157025231E-02 -1.5006119033E-02 8.4200960082E-02
2.9670619456E-02 -2.8351852768E-02 -1.0486671604E-01
5.9480876173E-02 2.8138813488E-02 -2.7276003382E-02
1.5717661928E-01 -2.0600342484E-02 3.2194337454E-02
4.1466359747E-02 9.9469038433E-02 -2.0541128161E-02
4.9396718936E-02 -9.9668186346E-02 1.1742807714E-01
1.3639466923E-01 3.6524823124E-02 -3.8558255325E-03
3.8594189104E-02 -2.4857429653E-02 5.3236515653E-02
-1.7139431131E-02 6.6856361603E-03 -4.7459086024E-02
8.0814376417E-03 -2.5941666055E-02 3.3773332193E-02
8.5283777925E-02 3.5001040866E-02 -6.7037918157E-02
-4.5552046877E-02 -1.3801319926E-02 2.2359953128E-02
-1.0320300968E-02 -1.2088502639E-01 1.1947315361E-01
-1.6335450137E-02 8.3421014306E-02 1.4023911034E-02
-1.1332989345E-01 -2.3858574827E-02 8.6684384582E-03
5.4600769727E-02 3.7216519453E-03 7.4843658951E-03
4.3139256736E-02 3.1549684610E-02 -1.0612355948E-01
- fftalg 512
ionmov 12
istwfk 1
ixc 50
kptopt 0
P mkmem 1
natom 32
nband 1
ngfft 30 30 30
nkpt 1
nstep 50
nsym 1
ntime 2
ntypat 1
occ 160.000000
occopt 0
prtden 0
prteig 0
prtwf 0
spgroup 1
strten -1.0314416017E+01 -1.0314422637E+01 -1.0314422692E+01
-2.9195551813E-06 5.1027051293E-07 1.4769386152E-05
tfkinfunc 11
tfw_toldfe 1.00000000E-08 Hartree
toldfe 1.00000000E-09 Hartree
tolsym 1.00000000E-08
tphysel 1.46997235E-01 Hartree
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1
vel 1.0163106159E-04 -1.5584911293E-04 1.1443466018E-04
2.2790755060E-04 -7.0816916022E-05 2.4255903102E-04
3.6711323509E-04 -9.9015514153E-06 9.7689009459E-05
5.1436950014E-05 1.4100258521E-04 7.3290025164E-05
1.8911217408E-04 -5.9394429944E-04 6.7653315254E-05
4.5189785232E-05 -5.6042787593E-04 -1.1335492962E-04
9.9466469759E-05 5.0496971661E-04 2.1560874392E-04
9.4963766553E-05 -1.0727086970E-04 2.3952951030E-04
-3.5099210248E-05 1.1680979521E-04 1.9139854242E-04
-2.8138422355E-05 6.3884840060E-05 -1.0844212035E-04
-5.5208384681E-05 -1.5742419694E-04 1.2848895618E-05
3.2324775975E-04 -5.3776409358E-04 -2.6599484547E-04
-8.6898106074E-05 2.2380331256E-04 -2.6766634776E-04
1.5102741403E-04 7.6998102244E-05 1.8438705539E-04
2.1886142754E-06 4.2680958008E-04 5.2859815445E-05
8.4665003948E-05 1.1084881367E-04 -2.4326473093E-04
-5.3253877282E-05 2.5687879723E-04 2.9366989006E-04
-5.8387524525E-05 -1.0191324013E-04 5.3199048120E-05
-2.7463954363E-04 1.1832452613E-04 -1.6077288226E-04
-9.5358596018E-05 -7.5996537074E-05 1.0719123766E-04
-2.2317198631E-04 1.5883807888E-04 -3.3079205181E-04
-3.6799827954E-04 -3.5444165389E-04 1.6946212576E-04
-3.2094897514E-04 1.0082284731E-05 -2.3413385788E-04
-4.2297567341E-06 2.3223965222E-04 3.1440806287E-04
-1.9568865403E-05 7.1870237562E-05 -7.3310281149E-05
-2.3712828579E-04 -1.3204135841E-04 1.6699935805E-04
-1.6549460999E-05 -9.3561511381E-05 1.1073625607E-05
6.5390738023E-06 3.2033943154E-04 -4.8635172036E-04
8.3967295462E-06 -1.7643999319E-04 -1.8770609210E-04
2.5416043762E-04 1.9675035768E-04 -2.3518667425E-04
-6.3766012422E-05 6.2310344699E-05 -2.4130954475E-04
-6.6700738743E-05 3.5032753714E-05 3.4002412641E-04
xangst 3.7730248568E-04 -5.6822169517E-04 4.1356540528E-04
4.4858514736E-01 4.4748448558E-01 8.9436063346E-04
4.4909976658E-01 -2.9256770013E-05 4.4811091631E-01
1.8336280403E-04 4.4826810995E-01 4.4801563525E-01
6.8995455060E-04 -2.1712290703E-03 8.9574716468E-01
4.4791813244E-01 4.4569063412E-01 8.9507797131E-01
4.4810509486E-01 1.8482809611E-03 1.3440352627E+00
3.4829249871E-04 4.4735220238E-01 1.3441227851E+00
-1.2880743308E-04 8.9591694510E-01 6.9641494133E-04
4.4764599797E-01 1.3434764580E+00 -4.0372205012E-04
4.4754548973E-01 8.9491488432E-01 4.4779906933E-01
1.1896402471E-03 1.3412607936E+00 4.4676554250E-01
-3.1846933584E-04 8.9630628871E-01 8.9450436586E-01
4.4829765040E-01 1.3435176912E+00 8.9617582026E-01
4.4776127556E-01 8.9705954040E-01 1.3434381146E+00
3.1594904747E-04 1.3436445979E+00 1.3423431400E+00
8.9529503813E-01 9.4491280972E-04 1.0788259075E-03
1.3430199406E+00 4.4736644692E-01 1.8768684872E-04
1.3422245448E+00 4.3645346381E-04 4.4715411920E-01
8.9513901775E-01 4.4746469354E-01 4.4813206794E-01
8.9467254424E-01 5.8984858165E-04 8.9428058980E-01
1.3418845838E+00 4.4644872346E-01 8.9611825034E-01
1.3420609493E+00 3.0782557130E-05 1.3423861409E+00
8.9547882420E-01 4.4859815127E-01 1.3443865066E+00
8.9542163692E-01 8.9575449039E-01 -2.6308558806E-04
1.3423669314E+00 1.3427494239E+00 6.0953975592E-04
1.3431813859E+00 8.9515143663E-01 4.4779498941E-01
8.9551327055E-01 1.3444199658E+00 4.4595628333E-01
8.9552143239E-01 8.9483681658E-01 8.9480861552E-01
1.3441750901E+00 1.3439564976E+00 8.9462280625E-01
1.3430107526E+00 8.9572476721E-01 1.3423454696E+00
8.9524688837E-01 1.3433752179E+00 1.3444887261E+00
xcart 7.1299836720E-04 -1.0737833866E-03 7.8152535401E-04
8.4770307580E-01 8.4562312646E-01 1.6900966613E-03
8.4867556519E-01 -5.5287282858E-05 8.4680690898E-01
3.4650548257E-04 8.4710396192E-01 8.4662685387E-01
1.3038251448E-03 -4.1030283146E-03 1.6927168256E+00
8.4644260026E-01 8.4223323848E-01 1.6914522334E+00
8.4679590803E-01 3.4927448330E-03 2.5398585595E+00
6.5817743669E-04 8.4537314745E-01 2.5400239528E+00
-2.4341077241E-04 1.6930376641E+00 1.3160335140E-03
8.4592834065E-01 2.5388025716E+00 -7.6292410854E-04
8.4573840760E-01 1.6911440436E+00 8.4621760359E-01
2.2480942637E-03 2.5346155727E+00 8.4426452094E-01
-6.0181982646E-04 1.6937734168E+00 1.6903682761E+00
8.4715978528E-01 2.5388804910E+00 1.6935268672E+00
8.4614618373E-01 1.6951968562E+00 2.5387301131E+00
5.9705717166E-04 2.5391203099E+00 2.5366609109E+00
1.6918624302E+00 1.7856264298E-03 2.0386855102E-03
2.5379398788E+00 8.4540006571E-01 3.5467674283E-04
2.5364367986E+00 8.2477751636E-04 8.4499882448E-01
1.6915675944E+00 8.4558572492E-01 8.4684687978E-01
1.6906860872E+00 1.1146522792E-03 1.6899454007E+00
2.5357943653E+00 8.4366581971E-01 1.6934180758E+00
2.5361276479E+00 5.8170602646E-05 2.5367421709E+00
1.6922097355E+00 8.4772764963E-01 2.5405223142E+00
1.6921016672E+00 1.6927306691E+00 -4.9715971094E-04
2.5367058701E+00 2.5374286762E+00 1.1518632058E-03
2.5382449661E+00 1.6915910627E+00 8.4620989366E-01
1.6922748297E+00 2.5405855430E+00 8.4273524273E-01
1.6922902533E+00 1.6909965170E+00 1.6909432247E+00
2.5401227950E+00 2.5397097150E+00 1.6905920960E+00
2.5379225160E+00 1.6926745005E+00 2.5366653133E+00
1.6917714403E+00 2.5386112555E+00 2.5407154810E+00
xred 2.1066765762E-04 -3.1726781051E-04 2.3091513708E-04
2.5046848570E-01 2.4985392882E-01 4.9936819096E-04
2.5075582445E-01 -1.6335580714E-05 2.5020369777E-01
1.0238101758E-04 2.5029146718E-01 2.5015049738E-01
3.8523761321E-04 -1.2123104399E-03 5.0014236367E-01
2.5009605648E-01 2.4885232798E-01 4.9976871810E-01
2.5020044735E-01 1.0319916658E-03 7.5044499125E-01
1.9446986875E-04 2.4978006821E-01 7.5049385954E-01
-7.1919908407E-05 5.0023716093E-01 3.8884478632E-04
2.4994410961E-01 7.5013298141E-01 -2.2541907848E-04
2.4988799062E-01 4.9967765813E-01 2.5002957733E-01
6.6423820086E-04 7.4889586041E-01 2.4945250540E-01
-1.7781804136E-04 5.0045455178E-01 4.9944844426E-01
2.5030796115E-01 7.5015600405E-01 5.0038170444E-01
2.5000847510E-01 5.0087513148E-01 7.5011157229E-01
1.7641083291E-04 7.5022686267E-01 7.4950019084E-01
4.9988991783E-01 5.2759410774E-04 6.0236477503E-04
7.4987808395E-01 2.4978802167E-01 1.0479535727E-04
7.4943397299E-01 2.4369473399E-04 2.4966946804E-01
4.9980280352E-01 2.4984287789E-01 2.5021550783E-01
4.9954234702E-01 3.2934322928E-04 4.9932349842E-01
7.4924415500E-01 2.4927560880E-01 5.0034956014E-01
7.4934262909E-01 1.7187507245E-05 7.4952420051E-01
4.9999253518E-01 2.5047574646E-01 7.5064110902E-01
4.9996060454E-01 5.0014645399E-01 -1.4689440620E-04
7.4951347481E-01 7.4972704033E-01 3.4033783895E-04
7.4996822725E-01 4.9980973762E-01 2.5002729930E-01
5.0001176837E-01 7.5065979103E-01 2.4900065379E-01
5.0001632555E-01 4.9963406884E-01 4.9961832272E-01
7.5052306417E-01 7.5040101256E-01 4.9951457571E-01
7.4987295382E-01 5.0012985799E-01 7.4950149161E-01
4.9986303331E-01 7.5007645377E-01 7.5069818348E-01
znucl 5.00000
================================================================================
- 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= 2.9 wall= 2.9
================================================================================
Calculation completed.
.Delivered 35 WARNINGs and 10 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.9 wall= 2.9
Reference in New Issue View Git Blame Copy Permalink