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.Version 9.3.3 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu10.2 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 : Sun 20 Dec 2020.
- ( at 15h00 )
- input file -> /home/buildbot/ABINIT/scope_gnu_10.2_paral/torrent_beauty/tests/Test_suite/tutoparal_tgswvl_1_MPI2/tgswvl_1.abi
- output file -> tgswvl_1_MPI2.abo
- root for input files -> tgswvl_1_MPI2i
- root for output files -> tgswvl_1_MPI2o
Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 1 (WVL).
wvl_hgrid = 0.450 nwfshist = 6 wvl_crmult = 5.000 wvl_frmult = 8.000
tl_radius = 0.000 tl_nprccg = 30
natom = 14 ntypat = 1 nstates = 21 nsppol = 1
================================================================================
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 3 , fftalg0 =312 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 2.0000000000E+01 2.0000000000E+01 2.0000000000E+01 Bohr
amu 1.08110000E+01
- fftalg 312
icoulomb 1
iscf 0
istwfk 1
ixc 11
kptopt 0
natom 14
nband 21
ngfft 2 2 2
nkpt 1
nstep 20
nsym 1
ntypat 1
nwfshist 6
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
optstress 0
prtden 0
prteig 0
prtwf 0
spgroup 1
timopt 10
tolwfr 1.00000000E-14
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1
usewvl 1
wvl_crmult 5.00000000E+00
wvl_frmult 8.00000000E+00
wvl_hgrid 4.50000000E-01
xangst 4.7121660450E+00 6.4001470907E+00 5.7898955550E+00
4.8381157863E+00 6.6859614562E+00 5.0414966354E+00
4.6226590266E+00 5.7757221277E+00 5.0945440190E+00
5.5425893649E+00 6.1205588663E+00 5.2749638404E+00
4.7572298318E+00 4.9240168541E+00 4.8433618907E+00
5.5164619807E+00 4.6051740074E+00 5.4042355322E+00
5.1377761526E+00 5.4846857477E+00 4.3332283156E+00
6.2711001911E+00 4.7473603973E+00 5.8885391089E+00
5.2055211559E+00 6.2832728062E+00 4.4316616392E+00
5.4508133744E+00 3.6846590330E+00 5.3496581662E+00
5.1946009105E+00 5.8232445661E+00 6.1199673429E+00
5.8824032821E+00 5.4588985075E+00 5.7790278124E+00
4.8618586346E+00 4.1268319353E+00 4.9947354375E+00
6.0915134660E+00 3.9642758073E+00 5.7394939072E+00
xcart 8.9047033178E+00 1.2094525212E+01 1.0941316937E+01
9.1427138353E+00 1.2634636087E+01 9.5270479408E+00
8.7355595660E+00 1.0914533041E+01 9.6272929678E+00
1.0473975967E+01 1.1566180038E+01 9.9682370193E+00
8.9898615333E+00 9.3050433280E+00 9.1526275360E+00
1.0424602366E+01 8.7025176682E+00 1.0212525113E+01
9.7089898604E+00 1.0364553988E+01 8.1886147877E+00
1.1850661913E+01 8.9712110050E+00 1.1127726239E+01
9.8370093636E+00 1.1873664822E+01 8.3746268117E+00
1.0300544479E+01 6.9629964654E+00 1.0109388839E+01
9.8163730904E+00 1.1004337435E+01 1.1565062220E+01
1.1116131206E+01 1.0315823166E+01 1.0920779880E+01
9.1875813162E+00 7.7985821542E+00 9.4386820832E+00
1.1511292186E+01 7.4913955909E+00 1.0846071626E+01
xred 4.4523516589E-01 6.0472626058E-01 5.4706584685E-01
4.5713569176E-01 6.3173180436E-01 4.7635239704E-01
4.3677797830E-01 5.4572665205E-01 4.8136464839E-01
5.2369879833E-01 5.7830900188E-01 4.9841185096E-01
4.4949307667E-01 4.6525216640E-01 4.5763137680E-01
5.2123011830E-01 4.3512588341E-01 5.1062625567E-01
4.8544949302E-01 5.1822769940E-01 4.0943073938E-01
5.9253309565E-01 4.4856055025E-01 5.5638631193E-01
4.9185046818E-01 5.9368324110E-01 4.1873134058E-01
5.1502722396E-01 3.4814982327E-01 5.0546944193E-01
4.9081865452E-01 5.5021687173E-01 5.7825311101E-01
5.5580656032E-01 5.1579115832E-01 5.4603899399E-01
4.5937906581E-01 3.8992910771E-01 4.7193410416E-01
5.7556460928E-01 3.7456977955E-01 5.4230358129E-01
znucl 5.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 2, omp_nthreads: -1 (-1 if OMP is not activated)
- --> not optimal distribution: autoparal keyword recommended in input file <--
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 14, nkpt: 1, mband: 21, nsppol: 1, nspinor: 1, nspden: 1, mpw: 0, }
cutoff_energies: {ecut: -1.0, pawecutdg: -1.0, }
electrons: {nelect: 4.20000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 0, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 20.0000000 0.0000000 0.0000000 G(1)= 0.0500000 0.0000000 0.0000000
R(2)= 0.0000000 20.0000000 0.0000000 G(2)= 0.0000000 0.0500000 0.0000000
R(3)= 0.0000000 0.0000000 20.0000000 G(3)= 0.0000000 0.0000000 0.0500000
Unit cell volume ucvol= 8.0000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/scope_gnu_10.2_paral/torrent_beauty/tests/Pspdir/B-q3
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_paral/torrent_beauty/tests/Pspdir/B-q3
- Goedecker pseudopotential for B
- 5.00000 3.00000 70301 znucl, zion, pspdat
10 11 1 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4189914
cc(1:2)= -5.8594617 0.9037564
for angular momentum l = 0 r(l) = 0.3713205
h11, h12, h13 = 6.2972802 0.0000000 0.0000000
h22, h23 = 0.0000000 0.0000000
h33 = 0.0000000
for angular momentum l = 1 r(l) = 0.3645631
h11, h12, h13 = 0.0000000 0.0000000 0.0000000
h22, h23 = 0.0000000 0.0000000
h33 = 0.0000000
k11, k12, k13 = 0.0008550 0.0000000 0.0000000
k22, k23 = 0.0000000 0.0000000
k33 = 0.0000000
radii_cf(1)= 1.9131800; radii_cf(2)= 0.3603900; rad_cov= 0.7009600
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -0.33797878
--- l ekb(1:nproj) -->
0 1.142890
1 0.000000
pspatm: atomic psp has been read and splines computed
-1.98731523E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
setup2: nwvl coarse and fine are 69555 4562
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 0, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) grdnorm vres2
ETOT 1 -13.589187827644 -1.359E+01 7.729E-01 2.103E+03
ETOT 2 -19.184379630919 -5.595E+00 4.041E-01 3.061E+02
ETOT 3 -21.465808396746 -2.281E+00 1.817E-01 4.709E+01
ETOT 4 -22.110662046892 -6.449E-01 9.312E-02 4.290E+01
ETOT 5 -22.379424105214 -2.688E-01 4.846E-02 2.948E+01
ETOT 6 -22.454845980429 -7.542E-02 2.760E-02 3.437E+01
ETOT 7 -22.487400150483 -3.255E-02 1.552E-02 2.022E+01
ETOT 8 -22.498299446761 -1.090E-02 9.232E-03 1.044E+01
ETOT 9 -22.502363749557 -4.064E-03 5.594E-03 4.877E+00
ETOT 10 -22.503989924263 -1.626E-03 3.727E-03 2.423E+00
ETOT 11 -22.504811576968 -8.217E-04 2.262E-03 8.338E-01
ETOT 12 -22.505128110339 -3.165E-04 1.453E-03 4.832E-01
ETOT 13 -22.505259133724 -1.310E-04 9.329E-04 2.558E-01
ETOT 14 -22.505309794226 -5.066E-05 5.896E-04 6.907E-02
ETOT 15 -22.505331580303 -2.179E-05 3.998E-04 6.438E-02
ETOT 16 -22.505342048949 -1.047E-05 2.827E-04 4.728E-02
ETOT 17 -22.505347754847 -5.706E-06 2.057E-04 1.365E-02
ETOT 18 -22.505350984528 -3.230E-06 1.456E-04 7.861E-03
ETOT 19 -22.505352501892 -1.517E-06 1.025E-04 1.254E-02
ETOT 20 -22.505353225657 -7.238E-07 7.092E-05 8.523E-03
scprqt: WARNING -
nstep= 20 was not enough SCF cycles to converge;
maximum grdnorm= 7.092E-05 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 22.0500000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 24.7500000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 22.5000000, ]
lattice_lengths: [ 22.05000, 24.75000, 22.50000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2279094E+04
convergence: {deltae: -7.238E-07, res2: 8.523E-03, residm: 7.092E-05, diffor: null, }
etotal : -2.25053532E+01
entropy : 0.00000000E+00
fermie : 0.00000000E+00
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 4.3703E-01, 5.9276E-01, 5.4731E-01, B]
- [ 4.4783E-01, 6.1458E-01, 4.8445E-01, B]
- [ 4.2936E-01, 5.4508E-01, 4.8891E-01, B]
- [ 5.0820E-01, 5.7141E-01, 5.0406E-01, B]
- [ 4.4090E-01, 4.8005E-01, 4.6781E-01, B]
- [ 5.0596E-01, 4.5571E-01, 5.1492E-01, B]
- [ 4.7351E-01, 5.2286E-01, 4.2497E-01, B]
- [ 5.7064E-01, 4.6656E-01, 5.5560E-01, B]
- [ 4.7932E-01, 5.8383E-01, 4.3324E-01, B]
- [ 5.0034E-01, 3.8542E-01, 5.1034E-01, B]
- [ 4.7838E-01, 5.4871E-01, 5.7503E-01, B]
- [ 5.3733E-01, 5.2089E-01, 5.4640E-01, B]
- [ 4.4986E-01, 4.1918E-01, 4.8053E-01, B]
- [ 5.5525E-01, 4.0677E-01, 5.4308E-01, B]
cartesian_forces: # hartree/bohr
- [ -1.94466719E+00, 1.57439514E+00, 2.25427864E+00, ]
- [ -1.07895145E+00, 3.25992797E+00, -7.23774544E-01, ]
- [ -2.10224381E+00, -3.00718171E-01, 2.68902609E-01, ]
- [ 1.97690477E+00, 9.33716951E-01, -2.58094793E-01, ]
- [ -1.57632233E+00, -4.70856221E-01, -9.34221536E-02, ]
- [ -3.10616445E-01, 1.05298575E+00, -2.14869449E-01, ]
- [ 9.47643743E-01, -1.21706405E+00, -2.21111023E+00, ]
- [ 2.39266155E+00, 4.25232446E-01, 1.41269122E+00, ]
- [ 9.98133032E-01, 1.69353692E+00, -2.77344923E+00, ]
- [ -3.71576494E-01, -3.12256489E+00, -1.75998290E-01, ]
- [ -4.39325638E-01, -7.80910457E-01, 2.52991145E+00, ]
- [ 1.48113796E+00, 5.34101233E-01, 1.02719678E-01, ]
- [ -2.06934980E+00, -1.49460391E+00, -1.19397662E+00, ]
- [ 2.09657212E+00, -2.08717873E+00, 1.07619171E+00, ]
force_length_stats: {min: 1.11867352E+00, max: 3.50928999E+00, mean: 2.59067326E+00, }
...
================================================================================
----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 14 atoms
0.437033677018 0.592755916580 0.547310152578
0.447827804794 0.614578578219 0.484453752748
0.429362758571 0.545079465240 0.488909087282
0.508202504630 0.571408636817 0.504062156235
0.440895727609 0.480049577846 0.467812845867
0.505963339072 0.455705106745 0.514919404866
0.473509257183 0.522858089365 0.424967834832
0.570637241429 0.466561403180 0.555595010428
0.479315130343 0.583832264470 0.433235035899
0.500337131046 0.385421421781 0.510335570431
0.478379244937 0.548707925591 0.575032165168
0.537325191242 0.520889167276 0.546397394483
0.449862611188 0.419182459713 0.480526381299
0.555246324082 0.406770881400 0.543077027641
rms dE/dt= 3.6026E+01; max dE/dt= 7.7290E+01; dE/dt below (all hartree)
1 42.879240396716 -38.959953865859 -50.722072585871
2 23.790208398740 -80.676891413955 16.284124106303
3 46.353804938305 7.449100689775 -6.051111832761
4 -43.591421272681 -23.103168582750 5.806329703639
5 34.757236187182 11.660017437361 2.101195328092
6 6.848421432707 -26.055071266291 4.833759470935
7 -20.896215710984 30.128661119269 49.749177069497
8 -52.758858264572 -10.518177063893 -31.786355588687
9 -22.009504522118 -41.908712785724 62.401804565481
10 8.192590514999 77.289806928322 3.959158385111
11 9.686459139372 19.333859771128 -56.923810833207
12 -32.659763248261 -13.212679542324 -2.311995891435
13 45.628491911907 36.997772685209 26.863670815719
14 -46.230086379128 51.663999414944 -24.215116515392
cartesian coordinates (angstrom) at end:
1 5.09946516087394 7.76340480244584 6.51654132241559
2 5.22541490212425 8.04921916791165 5.76814240282457
3 5.00995814247343 7.13897983941361 5.82118978639990
4 5.92988848071196 7.48381657802818 6.00160960783081
5 5.14452894766057 6.28727456583670 5.57000765816090
6 5.90376109659196 5.96843171910948 6.13088129960037
7 5.52507526842040 6.84794345942072 5.05987408297823
8 6.65839930693607 6.11061810901893 6.61518487630622
9 5.59282027174697 7.64653051792767 5.15830740660876
10 5.83811249025441 5.04791674469085 6.07630393360854
11 5.58190002630172 7.18650227778324 6.84661311029678
12 6.26970239798542 6.82215621921788 6.50567357985561
13 5.24915775046567 5.49008964703616 5.72138120496259
14 6.47881258185405 5.32753351898206 6.46613967456596
cartesian forces (hartree/bohr) at end:
1 -1.94466719155115 1.57439514472506 2.25427864253849
2 -1.07895145468150 3.25992797495118 -0.72377454378036
3 -2.10224381475246 -0.30071817065407 0.26890260906690
4 1.97690476624463 0.93371695146813 -0.25809479255088
5 -1.57632232944075 -0.47085622106159 -0.09342215363766
6 -0.31061644488409 1.05298574676274 -0.21486944887511
7 0.94764374303842 -1.21706404659323 -2.21111023103345
8 2.39266154592224 0.42523244565574 1.41269122044140
9 0.99813303152523 1.69353691926509 -2.77344923085495
10 -0.37157649396760 -3.12256488736305 -0.17599828950516
11 -0.43932563793010 -0.78091045676935 2.52991145353116
12 1.48113796241604 0.53410123266305 0.10271967834132
13 -2.06934979994985 -1.49460390784334 -1.19397661975444
14 2.09657211801095 -2.08717872520636 1.07619170607273
frms,max,avg= 1.5525924E+00 3.2599280E+00 3.044E-05 -2.556E-04 3.569E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -99.99879921178903 80.95864662158370 115.91965880949635
2 -55.48190988397496 167.63222233004029 -37.21798032719703
3 -108.10171428766432 -15.46354877442385 13.82752695599217
4 101.65652181484144 48.01365208204564 -13.27176673213568
5 -81.05774643581715 -24.21239835388093 -4.80395988790930
6 -15.97253845737404 54.14669961054560 -11.04903037813425
7 48.72979643823771 -62.58394431290161 -113.69985002517622
8 123.03559321201949 21.86632969189345 72.64349720863872
9 51.32605982133703 87.08516248081509 -142.61648160945003
10 -19.10722995354743 -160.56872895980467 -9.05019516465785
11 -22.59103071560574 -40.15602685546229 130.09326663421214
12 76.16316989976056 27.46458733704429 5.28205779075229
13 -106.41023617983865 -76.85561659646612 -61.39674119105140
14 107.81006393941512 -107.32703630102851 55.33999791662003
frms,max,avg= 7.9837505E+01 1.6763222E+02 1.565E-03 -1.314E-02 1.835E-03 e/A
length scales= 22.050000000000 24.750000000000 22.500000000000 bohr
= 11.668357449409 13.097135912602 11.906487193275 angstroms
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= -0.01349
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 21, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.33244 -1.00570 -0.94554 -0.86076 -0.78936 -0.72862 -0.70918 -0.70001
-0.59068 -0.56067 -0.55080 -0.42787 -0.41581 -0.37899 -0.37578 -0.33954
-0.32819 -0.29337 -0.26338 -0.25668 -0.23008
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 6.86249604546772E+01
hartree : 3.18111195442418E+02
xc : -2.19249728178439E+01
'Ion-ion energy' : 3.13127126182073E+02
psp_core : 0.00000000000000E+00
local_psp : -7.10555620254687E+02
non_local_psp : 1.01119574242655E+01
total_energy : -2.25053535690968E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.41664954466930E+01
'Ion-ion energy' : 3.13127126182073E+02
psp_core : 0.00000000000000E+00
xc_dc : -3.11465575273984E+02
total_energy_dc : -2.25049445386036E+01
...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 2.2050000000E+01 2.4750000000E+01 2.2500000000E+01 Bohr
amu 1.08110000E+01
etotal -2.2505353226E+01
fcart -1.9446671916E+00 1.5743951447E+00 2.2542786425E+00
-1.0789514547E+00 3.2599279750E+00 -7.2377454378E-01
-2.1022438148E+00 -3.0071817065E-01 2.6890260907E-01
1.9769047662E+00 9.3371695147E-01 -2.5809479255E-01
-1.5763223294E+00 -4.7085622106E-01 -9.3422153638E-02
-3.1061644488E-01 1.0529857468E+00 -2.1486944888E-01
9.4764374304E-01 -1.2170640466E+00 -2.2111102310E+00
2.3926615459E+00 4.2523244566E-01 1.4126912204E+00
9.9813303153E-01 1.6935369193E+00 -2.7734492309E+00
-3.7157649397E-01 -3.1225648874E+00 -1.7599828951E-01
-4.3932563793E-01 -7.8091045677E-01 2.5299114535E+00
1.4811379624E+00 5.3410123266E-01 1.0271967834E-01
-2.0693497999E+00 -1.4946039078E+00 -1.1939766198E+00
2.0965721180E+00 -2.0871787252E+00 1.0761917061E+00
- fftalg 312
icoulomb 1
iscf 0
istwfk 1
ixc 11
kptopt 0
natom 14
nband 21
ngfft 2 2 2
nkpt 1
nstep 20
nsym 1
ntypat 1
nwfshist 6
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
optstress 0
prtden 0
prteig 0
prtwf 0
spgroup 1
strten 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
timopt 10
tolwfr 1.00000000E-14
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1
usewvl 1
wvl_crmult 5.00000000E+00
wvl_frmult 8.00000000E+00
wvl_hgrid 4.50000000E-01
xangst 5.0994651609E+00 7.7634048024E+00 6.5165413224E+00
5.2254149021E+00 8.0492191679E+00 5.7681424028E+00
5.0099581425E+00 7.1389798394E+00 5.8211897864E+00
5.9298884807E+00 7.4838165780E+00 6.0016096078E+00
5.1445289477E+00 6.2872745658E+00 5.5700076582E+00
5.9037610966E+00 5.9684317191E+00 6.1308812996E+00
5.5250752684E+00 6.8479434594E+00 5.0598740830E+00
6.6583993069E+00 6.1106181090E+00 6.6151848763E+00
5.5928202717E+00 7.6465305179E+00 5.1583074066E+00
5.8381124903E+00 5.0479167447E+00 6.0763039336E+00
5.5819000263E+00 7.1865022778E+00 6.8466131103E+00
6.2697023980E+00 6.8221562192E+00 6.5056735799E+00
5.2491577505E+00 5.4900896470E+00 5.7213812050E+00
6.4788125819E+00 5.3275335190E+00 6.4661396746E+00
xcart 9.6365925782E+00 1.4670708935E+01 1.2314478433E+01
9.8746030957E+00 1.5210819811E+01 1.0900209437E+01
9.4674488265E+00 1.3490716765E+01 1.1000454464E+01
1.1205865227E+01 1.4142363761E+01 1.1341398515E+01
9.7217507938E+00 1.1881227052E+01 1.0525789032E+01
1.1156491627E+01 1.1278701392E+01 1.1585686609E+01
1.0440879121E+01 1.2940737712E+01 9.5617762837E+00
1.2582551174E+01 1.1547394729E+01 1.2500887735E+01
1.0568898624E+01 1.4449848546E+01 9.7477883077E+00
1.1032433740E+01 9.5391801891E+00 1.1482550335E+01
1.0548262351E+01 1.3580521158E+01 1.2938223716E+01
1.1848020467E+01 1.2892006890E+01 1.2293941376E+01
9.9194705767E+00 1.0374765878E+01 1.0811843579E+01
1.2243181446E+01 1.0067579315E+01 1.2219233122E+01
xred 4.3703367702E-01 5.9275591658E-01 5.4731015258E-01
4.4782780479E-01 6.1457857822E-01 4.8445375275E-01
4.2936275857E-01 5.4507946524E-01 4.8890908728E-01
5.0820250463E-01 5.7140863682E-01 5.0406215624E-01
4.4089572761E-01 4.8004957785E-01 4.6781284587E-01
5.0596333907E-01 4.5570510675E-01 5.1491940487E-01
4.7350925718E-01 5.2285808937E-01 4.2496783483E-01
5.7063724143E-01 4.6656140318E-01 5.5559501043E-01
4.7931513034E-01 5.8383226447E-01 4.3323503590E-01
5.0033713105E-01 3.8542142178E-01 5.1033557043E-01
4.7837924494E-01 5.4870792559E-01 5.7503216517E-01
5.3732519124E-01 5.2088916728E-01 5.4639739448E-01
4.4986261119E-01 4.1918245971E-01 4.8052638130E-01
5.5524632408E-01 4.0677088140E-01 5.4307702764E-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] Specification of an extensible and portable file format for electronic structure and crystallographic data
- X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M. Marques, V. Olevano, Y. Pouillon, M.J. Verstraete,
- Comput. Material Science 43, 1056 (2008).
- Comment: to be cited in case the ETSF_IO file format is used, i.e. iomode=3.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2008
-
- [2] Daubechies wavelets as a basis set for density functional pseudopotential calculations.
- L. Genovese, A. Neelov, S. Goedecker, T. Deutsch, S.A. Ghasemi, A. Willand, D. Caliste, O. Zilberberg, M. Rayson, A. Bergman et R. Schneider,
- J. Chem. Phys. 129, 014109 (2008).
- Comment: to be cited in case BigDFT project is used, i.e. usewvl=1.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#genovese2008
-
- [3] 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
-
- [4] 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
-
- [5] 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
-
- Proc. 0 individual time (sec): cpu= 51.3 wall= 51.4
================================================================================
Calculation completed.
.Delivered 1 WARNINGs and 1 COMMENTs to log file.
+Overall time at end (sec) : cpu= 102.7 wall= 102.7
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