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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h10 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v4_t97/t97.abi
- output file -> t97.abo
- root for input files -> t97i
- root for output files -> t97o
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 = 36 mpssoang = 1 mqgrid = 3001
natom = 32 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 0 xclevel = 0
- mband = 1 mffmem = 1 mkmem = 1
mpw = 1277 nfft = 46656 nkpt = 1
================================================================================
P This job should need less than 13.905 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.021 Mbytes ; DEN or POT disk file : 0.358 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.2000000000E+01 1.2000000000E+01 1.2000000000E+01 Bohr
amu 1.08110000E+01
dielng 5.00000000E-01 Bohr
diemac 5.00000000E+00
diemix 5.00000000E-01
dtion 1.00000000E+01
ecut 1.00000000E+01 Hartree
- fftalg 512
ionmov 12
istwfk 2
ixc 0
kptopt 0
P mkmem 1
natom 32
nband 1
ngfft 36 36 36
nkpt 1
nstep 50
nsym 1
ntime 10
ntypat 1
occ 160.000000
occopt 0
prtatlist 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 1 2 3 5 8 13 21
spgroup 1
tfkinfunc 1
timopt -1
toldfe 1.00000000E-06 Hartree
tphysel 2.57245160E-02 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 -2.5298357213E-03 3.6818676446E-03 -1.7257200666E-04
-3.9114124464E-03 -9.3173107326E-04 8.6173647007E-03
2.6999345033E-03 5.1620109938E-03 3.0499390262E-03
3.9510548022E-03 -3.0362540187E-03 6.2040846010E-03
4.7780162485E-03 1.4857733590E-03 -4.7110727177E-03
-3.2434684445E-03 -1.8798210776E-03 -1.6147326200E-03
-2.6090457262E-03 -3.7884099774E-03 1.6432575399E-03
-7.0118584812E-04 -1.7795815049E-03 -3.1465412310E-03
-7.2968932785E-04 2.5607658432E-03 9.7222039312E-04
-1.1782359323E-03 -1.4792517883E-03 -9.1285375974E-04
4.9989727243E-03 -4.5750665933E-04 8.8403054841E-04
4.0814579134E-03 7.0561368410E-03 3.7690719658E-03
4.5410582656E-03 6.8398203020E-03 2.1746066557E-03
-4.4456475906E-03 -1.5223178746E-03 3.5528317790E-03
1.0881752922E-03 -1.5149239901E-03 -5.3559695208E-03
-1.3336616382E-03 -2.6481077718E-03 -7.7205803080E-03
3.3019913149E-03 1.2019234481E-03 3.2362796164E-03
2.5415083503E-03 3.6976089395E-03 -1.5735776443E-03
8.9999734634E-03 -4.6312031126E-03 -1.2695103959E-03
-9.6589386676E-03 -9.4970484962E-04 4.1659947756E-03
7.0423312958E-03 -7.1923161448E-03 -3.8204216227E-03
4.5361721585E-03 -1.8853962202E-03 5.4155610134E-04
-2.4718093328E-04 2.5766531892E-04 2.4382762105E-04
6.5538775434E-04 3.9791035580E-03 -3.5459325452E-03
-3.2737318114E-03 -4.1667565848E-03 -8.8541893767E-04
-3.3180876589E-03 3.7226419558E-03 -7.8915646558E-03
-5.5078732277E-03 -2.7133615453E-03 4.5820343971E-03
-7.2802383890E-04 -3.4726040048E-03 1.4507893501E-03
-8.6946676570E-04 1.7698915998E-03 8.9238064651E-04
-3.7392038294E-03 1.2303663178E-03 2.0950685335E-03
-5.8814162236E-03 3.3069424091E-03 -3.4720178342E-03
6.9007154519E-04 -1.9032703327E-03 -1.9825724516E-03
xangst 6.1555108979E-04 4.1650392776E-04 9.8723139269E-04
1.5867238854E+00 1.5874023673E+00 -1.7153171451E-04
1.5875162595E+00 1.0458138768E-03 1.5871703629E+00
-3.4333382730E-04 1.5866367453E+00 1.5882204710E+00
-1.5811919424E-05 1.6753985532E-05 3.1750389396E+00
1.5878063432E+00 1.5877562151E+00 3.1751973386E+00
1.5879662120E+00 6.3577267236E-04 4.7628163459E+00
8.1837531157E-04 1.5862595767E+00 4.7636058525E+00
2.0063015017E-04 3.1766969548E+00 -1.4683871938E-04
1.5872651734E+00 4.7625252318E+00 -5.1972691987E-04
1.5876645125E+00 3.1745452195E+00 1.5892166952E+00
-8.0283810293E-05 4.7624354319E+00 1.5876296153E+00
-1.0507241945E-03 3.1748454302E+00 3.1752537792E+00
1.5868713913E+00 4.7626517852E+00 3.1749924968E+00
1.5877933860E+00 3.1751574364E+00 4.7622841879E+00
-6.3236968122E-04 4.7616370282E+00 4.7616786509E+00
3.1751854408E+00 -5.2105183927E-05 5.0043239009E-04
4.7631429440E+00 1.5862955028E+00 3.3511843561E-04
4.7628965927E+00 5.4295725106E-04 1.5889122412E+00
3.1751567797E+00 1.5880952406E+00 1.5877227258E+00
3.1760407395E+00 -7.8818494981E-04 3.1751043204E+00
4.7622075802E+00 1.5876067793E+00 3.1756648673E+00
4.7621064872E+00 1.3557414044E-03 4.7626062098E+00
3.1750022119E+00 1.5880843833E+00 4.7626044545E+00
3.1755162406E+00 3.1741697150E+00 5.2052929573E-04
4.7630088424E+00 4.7623745776E+00 -7.8567286499E-04
4.7621224347E+00 3.1750473766E+00 1.5879299743E+00
3.1752188704E+00 4.7614712413E+00 1.5880223431E+00
3.1747598469E+00 3.1748156802E+00 3.1750631868E+00
4.7639536614E+00 4.7622530063E+00 3.1757143186E+00
4.7635923540E+00 3.1744131757E+00 4.7628835609E+00
3.1763106240E+00 4.7629730790E+00 4.7638584104E+00
xcart 1.1632229805E-03 7.8707835674E-04 1.8655969620E-03
2.9984735919E+00 2.9997557370E+00 -3.2414796352E-04
2.9999709619E+00 1.9763018131E-03 2.9993173121E+00
-6.4880690575E-04 2.9983089210E+00 3.0013017288E+00
-2.9880197346E-05 3.1660444289E-05 5.9999540571E+00
3.0005191407E+00 3.0004244123E+00 6.0002533879E+00
3.0008212490E+00 1.2014362335E-03 9.0004185149E+00
1.5465052128E-03 2.9975961757E+00 9.0019104662E+00
3.7913603783E-04 6.0030872518E+00 -2.7748496532E-04
2.9994964780E+00 8.9998683890E+00 -9.8214154243E-04
3.0002511195E+00 5.9990210614E+00 3.0031843197E+00
-1.5171441436E-04 8.9996986919E+00 3.0001851733E+00
-1.9855809689E-03 5.9995883773E+00 6.0003600450E+00
2.9987523376E+00 9.0001075403E+00 5.9998662930E+00
3.0004946552E+00 6.0001779837E+00 8.9994128820E+00
-1.1950055122E-03 8.9981899275E+00 8.9982685830E+00
6.0002309042E+00 -9.8464527726E-05 9.4568016529E-04
9.0010356960E+00 2.9976640660E+00 6.3328206539E-04
9.0005701594E+00 1.0260405064E-03 3.0026089851E+00
6.0001767426E+00 3.0010650777E+00 3.0003611268E+00
6.0018471846E+00 -1.4894536972E-03 6.0000776089E+00
8.9992681146E+00 3.0001420196E+00 6.0011368890E+00
8.9990770765E+00 2.5619799614E-03 9.0000214153E+00
5.9998846518E+00 3.0010445603E+00 9.0000180982E+00
6.0008560253E+00 5.9983114606E+00 9.8365781307E-04
9.0007822806E+00 8.9995836938E+00 -1.4847065449E-03
8.9991072129E+00 5.9999700006E+00 3.0007527696E+00
6.0002940770E+00 8.9978766357E+00 3.0009273214E+00
5.9994266484E+00 5.9995321580E+00 5.9999998776E+00
9.0025677298E+00 8.9993539573E+00 6.0012303384E+00
9.0018849578E+00 5.9987715347E+00 9.0005455329E+00
6.0023571924E+00 9.0007146976E+00 9.0023877315E+00
xred 9.6935248375E-05 6.5589863062E-05 1.5546641350E-04
2.4987279932E-01 2.4997964475E-01 -2.7012330294E-05
2.4999758016E-01 1.6469181776E-04 2.4994310934E-01
-5.4067242145E-05 2.4985907675E-01 2.5010847740E-01
-2.4900164455E-06 2.6383703574E-06 4.9999617142E-01
2.5004326172E-01 2.5003536769E-01 5.0002111566E-01
2.5006843742E-01 1.0011968613E-04 7.5003487624E-01
1.2887543440E-04 2.4979968131E-01 7.5015920552E-01
3.1594669819E-05 5.0025727098E-01 -2.3123747110E-05
2.4995803984E-01 7.4998903242E-01 -8.1845128536E-05
2.5002092663E-01 4.9991842178E-01 2.5026535997E-01
-1.2642867863E-05 7.4997489099E-01 2.5001543111E-01
-1.6546508074E-04 4.9996569811E-01 5.0003000375E-01
2.4989602814E-01 7.5000896169E-01 4.9998885775E-01
2.5004122127E-01 5.0001483197E-01 7.4995107350E-01
-9.9583792687E-05 7.4984916062E-01 7.4985571525E-01
5.0001924202E-01 -8.2053773105E-06 7.8806680441E-05
7.5008630800E-01 2.4980533884E-01 5.2773505449E-05
7.5004751328E-01 8.5503375530E-05 2.5021741543E-01
5.0001472855E-01 2.5008875647E-01 2.5003009390E-01
5.0015393205E-01 -1.2412114143E-04 5.0000646741E-01
7.4993900955E-01 2.5001183497E-01 5.0009474075E-01
7.4992308971E-01 2.1349833012E-04 7.5000178461E-01
4.9999038765E-01 2.5008704669E-01 7.5000150818E-01
5.0007133544E-01 4.9985928838E-01 8.1971484423E-05
7.5006519005E-01 7.4996530782E-01 -1.2372554541E-04
7.4992560107E-01 4.9999750005E-01 2.5006273080E-01
5.0002450642E-01 7.4982305298E-01 2.5007727678E-01
4.9995222070E-01 4.9996101317E-01 4.9999998980E-01
7.5021397748E-01 7.4994616311E-01 5.0010252820E-01
7.5015707982E-01 4.9989762789E-01 7.5004546108E-01
5.0019643270E-01 7.5005955814E-01 7.5019897762E-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: 1277, }
cutoff_energies: {ecut: 10.0, 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:
No xc applied (usually for testing) - ixc=0
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
R(2)= 0.0000000 12.0000000 0.0000000 G(2)= 0.0000000 0.0833333 0.0000000
R(3)= 0.0000000 0.0000000 12.0000000 G(3)= 0.0000000 0.0000000 0.0833333
Unit cell volume ucvol= 1.7280000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
--- 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 2553.000 2553.000
================================================================================
=== [ionmov=12] Isokinetic ensemble molecular dynamics
================================================================================
--- Iteration: ( 1/10) 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-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -455.35200516372 -4.554E+02 0.000E+00 4.250E+04
ETOT 2 -544.47639031852 -8.912E+01 0.000E+00 1.021E+04
ETOT 3 -572.97357889851 -2.850E+01 0.000E+00 2.074E+01
ETOT 4 -573.02300010680 -4.942E-02 0.000E+00 1.987E+01
ETOT 5 -573.07822565702 -5.523E-02 0.000E+00 1.149E+00
ETOT 6 -573.08059746044 -2.372E-03 0.000E+00 2.252E-01
ETOT 7 -573.08095424610 -3.568E-04 0.000E+00 4.619E-04
ETOT 8 -573.08096571253 -1.147E-05 0.000E+00 2.155E-05
ETOT 9 -573.08096117662 4.536E-06 0.000E+00 7.573E-05
ETOT 10 -573.08096678945 -5.613E-06 0.000E+00 2.034E-07
ETOT 11 -573.08096652786 2.616E-07 0.000E+00 8.118E-11
ETOT 12 -573.08096653095 -3.090E-09 0.000E+00 3.296E-13
At SCF step 12, etot is converged :
for the second time, diff in etot= 3.090E-09 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.37503670E-02 sigma(3 2)= -8.00491522E-09
sigma(2 2)= 1.37505091E-02 sigma(3 1)= -3.16478400E-08
sigma(3 3)= 1.37504032E-02 sigma(2 1)= -7.37253017E-09
--- !ResultsGS
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 12.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.0000000, ]
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.7280000E+03
convergence: {deltae: -3.090E-09, res2: 3.296E-13, residm: 0.000E+00, diffor: null, }
etotal : -5.73080967E+02
entropy : 0.00000000E+00
fermie : 7.98854762E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.37503670E-02, -7.37253017E-09, -3.16478400E-08, ]
- [ -7.37253017E-09, 1.37505091E-02, -8.00491522E-09, ]
- [ -3.16478400E-08, -8.00491522E-09, 1.37504032E-02, ]
pressure_GPa: -4.0455E+02
xred :
- [ 9.6935E-05, 6.5590E-05, 1.5547E-04, B]
- [ 2.4987E-01, 2.4998E-01, -2.7012E-05, B]
- [ 2.5000E-01, 1.6469E-04, 2.4994E-01, B]
- [ -5.4067E-05, 2.4986E-01, 2.5011E-01, B]
- [ -2.4900E-06, 2.6384E-06, 5.0000E-01, B]
- [ 2.5004E-01, 2.5004E-01, 5.0002E-01, B]
- [ 2.5007E-01, 1.0012E-04, 7.5003E-01, B]
- [ 1.2888E-04, 2.4980E-01, 7.5016E-01, B]
- [ 3.1595E-05, 5.0026E-01, -2.3124E-05, B]
- [ 2.4996E-01, 7.4999E-01, -8.1845E-05, B]
- [ 2.5002E-01, 4.9992E-01, 2.5027E-01, B]
- [ -1.2643E-05, 7.4997E-01, 2.5002E-01, B]
- [ -1.6547E-04, 4.9997E-01, 5.0003E-01, B]
- [ 2.4990E-01, 7.5001E-01, 4.9999E-01, B]
- [ 2.5004E-01, 5.0001E-01, 7.4995E-01, B]
- [ -9.9584E-05, 7.4985E-01, 7.4986E-01, B]
- [ 5.0002E-01, -8.2054E-06, 7.8807E-05, B]
- [ 7.5009E-01, 2.4981E-01, 5.2774E-05, B]
- [ 7.5005E-01, 8.5503E-05, 2.5022E-01, B]
- [ 5.0001E-01, 2.5009E-01, 2.5003E-01, B]
- [ 5.0015E-01, -1.2412E-04, 5.0001E-01, B]
- [ 7.4994E-01, 2.5001E-01, 5.0009E-01, B]
- [ 7.4992E-01, 2.1350E-04, 7.5000E-01, B]
- [ 4.9999E-01, 2.5009E-01, 7.5000E-01, B]
- [ 5.0007E-01, 4.9986E-01, 8.1971E-05, B]
- [ 7.5007E-01, 7.4997E-01, -1.2373E-04, B]
- [ 7.4993E-01, 5.0000E-01, 2.5006E-01, B]
- [ 5.0002E-01, 7.4982E-01, 2.5008E-01, B]
- [ 4.9995E-01, 4.9996E-01, 5.0000E-01, B]
- [ 7.5021E-01, 7.4995E-01, 5.0010E-01, B]
- [ 7.5016E-01, 4.9990E-01, 7.5005E-01, B]
- [ 5.0020E-01, 7.5006E-01, 7.5020E-01, B]
cartesian_forces: # hartree/bohr
- [ -2.79782184E-03, -7.21054906E-04, -3.69085031E-03, ]
- [ 6.57865991E-03, -1.16491992E-03, 3.09762736E-03, ]
- [ -1.82824739E-04, -8.25967258E-03, 2.45728970E-03, ]
- [ 3.26494602E-03, 4.69763659E-03, -1.70175948E-03, ]
- [ 5.27438147E-04, -1.99980049E-03, 5.86638316E-04, ]
- [ -5.08559482E-04, -8.10983804E-04, 9.06383609E-04, ]
- [ -2.08435699E-03, -4.13602276E-03, 4.30853044E-04, ]
- [ -4.49250653E-03, 8.12173221E-03, -3.36384830E-03, ]
- [ -4.23871242E-04, -1.07653032E-02, 5.16551211E-04, ]
- [ 2.46656700E-03, 1.30367637E-03, 5.85630270E-03, ]
- [ 5.00151201E-04, 3.04326515E-03, -8.33116434E-03, ]
- [ 1.15661073E-03, 2.89768290E-03, 5.20987055E-04, ]
- [ 7.47117807E-03, 2.44532102E-03, 1.23819833E-03, ]
- [ 4.85097234E-03, -2.78039313E-03, 2.21031101E-03, ]
- [ -1.46160921E-03, -2.34687977E-03, 4.00279213E-03, ]
- [ 4.49813559E-03, 4.09321662E-03, 6.09215837E-03, ]
- [ -1.42627390E-03, -8.33969404E-04, -3.55624698E-03, ]
- [ -2.95529148E-03, 7.81664724E-03, 3.15000368E-04, ]
- [ 6.11866857E-04, -3.80690297E-03, -6.55980981E-03, ]
- [ -4.75517483E-04, -3.25566765E-03, -1.78655584E-04, ]
- [ -3.84015560E-03, 7.43626814E-03, 2.15159036E-03, ]
- [ 2.80041612E-03, -1.86168442E-03, -1.93622747E-03, ]
- [ 2.59312053E-03, -1.09665168E-02, 2.06332397E-03, ]
- [ 1.39112622E-03, -3.99161843E-03, 3.15932435E-04, ]
- [ -9.39980134E-04, 5.94779123E-03, -6.45822801E-04, ]
- [ -1.84678814E-03, -4.78797522E-04, 6.64223548E-03, ]
- [ 1.88624174E-03, -1.34249733E-03, -1.28057482E-03, ]
- [ 4.81826666E-05, 5.01651771E-03, -4.35102655E-04, ]
- [ 1.50203434E-03, 4.72874282E-04, 2.97549085E-04, ]
- [ -7.25966120E-03, 2.47252045E-03, -2.01241707E-03, ]
- [ -4.23809198E-03, 4.64596869E-03, -1.05844808E-03, ]
- [ -7.21433754E-03, -8.88433557E-04, -4.95079683E-03, ]
force_length_stats: {min: 1.31827870E-03, max: 1.14562678E-02, mean: 6.19221230E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.38360938
2 2.00000 4.38351681
3 2.00000 4.38334530
4 2.00000 4.38358824
5 2.00000 4.38361059
6 2.00000 4.38356527
7 2.00000 4.38329604
8 2.00000 4.38361975
9 2.00000 4.38328201
10 2.00000 4.38304879
11 2.00000 4.38338693
12 2.00000 4.38341800
13 2.00000 4.38372578
14 2.00000 4.38315384
15 2.00000 4.38331734
16 2.00000 4.38362529
17 2.00000 4.38323756
18 2.00000 4.38347558
19 2.00000 4.38351585
20 2.00000 4.38360558
21 2.00000 4.38324467
22 2.00000 4.38379128
23 2.00000 4.38363624
24 2.00000 4.38356832
25 2.00000 4.38323923
26 2.00000 4.38330498
27 2.00000 4.38348212
28 2.00000 4.38304498
29 2.00000 4.38361400
30 2.00000 4.38369965
31 2.00000 4.38365103
32 2.00000 4.38314514
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
1.16322298049880E-03 7.87078356742800E-04 1.86559696197600E-03 (01)
2.99847359190000E+00 2.99975573696400E+00 -3.24147963524400E-04 (02)
2.99997096188400E+00 1.97630181312000E-03 2.99931731206800E+00 (03)
-2.98801973462400E-05 3.16604442894000E-05 5.99995405710000E+00 (05)
1.54650521278800E-03 2.99759617567200E+00 9.00191046624000E+00 (08)
-1.98558096885600E-03 5.99958837733200E+00 6.00036004503600E+00 (13)
6.00184718456400E+00 -1.48945369720800E-03 6.00007760894400E+00 (21)
Reduced coordinates (xred)
9.69352483749000E-05 6.55898630619000E-05 1.55466413498000E-04 (01)
2.49872799325000E-01 2.49979644747000E-01 -2.70123302937000E-05 (02)
2.49997580157000E-01 1.64691817760000E-04 2.49943109339000E-01 (03)
-2.49001644552000E-06 2.63837035745000E-06 4.99996171425000E-01 (05)
1.28875434399000E-04 2.49799681306000E-01 7.50159205520000E-01 (08)
-1.65465080738000E-04 4.99965698111000E-01 5.00030003753000E-01 (13)
5.00153932047000E-01 -1.24121141434000E-04 5.00006467412000E-01 (21)
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.09665E-02 3.88563E-03 (free atoms)
-2.79782183635911E-03 -7.21054905852148E-04 -3.69085031154922E-03 (01)
6.57865991350587E-03 -1.16491992229537E-03 3.09762736215948E-03 (02)
-1.82824739330731E-04 -8.25967258084575E-03 2.45728970121380E-03 (03)
5.27438146678589E-04 -1.99980049033260E-03 5.86638315943359E-04 (05)
-4.49250653097973E-03 8.12173220920079E-03 -3.36384829891122E-03 (08)
7.47117806686281E-03 2.44532102457922E-03 1.23819832658772E-03 (13)
-3.84015560397512E-03 7.43626814041441E-03 2.15159035720188E-03 (21)
Gradient of E wrt nuclear positions in reduced coordinates (gred)
3.35738620363094E-02 8.65265887022577E-03 4.42902037385906E-02 (01)
-7.89439189620705E-02 1.39790390675444E-02 -3.71715283459137E-02 (02)
2.19389687196877E-03 9.91160709701490E-02 -2.94874764145655E-02 (03)
-6.32925776014307E-03 2.39976058839912E-02 -7.03965979132031E-03 (05)
5.39100783717567E-02 -9.74607865104095E-02 4.03661795869346E-02 (08)
-8.96541368023538E-02 -2.93438522949507E-02 -1.48583799190526E-02 (13)
4.60818672477014E-02 -8.92352176849729E-02 -2.58190842864226E-02 (21)
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 9.65894E-03 3.75659E-03 (free atoms)
-2.52983572132000E-03 3.68186764457000E-03 -1.72572006658000E-04 (01)
-3.91141244642000E-03 -9.31731073264000E-04 8.61736470070000E-03 (02)
2.69993450330000E-03 5.16201099379000E-03 3.04993902616000E-03 (03)
4.77801624847000E-03 1.48577335896000E-03 -4.71107271772000E-03 (05)
-7.01185848123000E-04 -1.77958150488000E-03 -3.14654123104000E-03 (08)
4.54105826560000E-03 6.83982030198000E-03 2.17460665566000E-03 (13)
7.04233129578000E-03 -7.19231614482000E-03 -3.82042162265000E-03 (21)
Kinetic energy of ions (ekin) [Ha]= 1.33491605389937E+01
Total energy (etotal) [Ha]= -5.73080966530955E+02
--- Iteration: ( 2/10) 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-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -572.69811720575 -5.727E+02 0.000E+00 5.803E+01
ETOT 2 -572.86362728142 -1.655E-01 0.000E+00 9.527E+00
ETOT 3 -572.89770832084 -3.408E-02 0.000E+00 3.446E-01
ETOT 4 -572.89802381644 -3.155E-04 0.000E+00 2.962E-02
ETOT 5 -572.89807815036 -5.433E-05 0.000E+00 1.228E-03
ETOT 6 -572.89808241671 -4.266E-06 0.000E+00 1.778E-05
ETOT 7 -572.89808261751 -2.008E-07 0.000E+00 1.657E-06
ETOT 8 -572.89808230377 3.137E-07 0.000E+00 2.595E-08
At SCF step 8, etot is converged :
for the second time, diff in etot= 3.137E-07 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.38833402E-02 sigma(3 2)= -5.07119254E-06
sigma(2 2)= 1.37863102E-02 sigma(3 1)= 2.25789065E-06
sigma(3 3)= 1.38580473E-02 sigma(2 1)= 1.74352596E-05
--- !ResultsGS
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 12.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.0000000, ]
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.7280000E+03
convergence: {deltae: 3.137E-07, res2: 2.595E-08, residm: 0.000E+00, diffor: null, }
etotal : -5.72898082E+02
entropy : 0.00000000E+00
fermie : 7.98799234E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.38833402E-02, 1.74352596E-05, 2.25789065E-06, ]
- [ 1.74352596E-05, 1.37863102E-02, -5.07119254E-06, ]
- [ 2.25789065E-06, -5.07119254E-06, 1.38580473E-02, ]
pressure_GPa: -4.0726E+02
xred :
- [ -2.0119E-03, 3.1337E-03, 1.0872E-05, B]
- [ 2.4661E-01, 2.4920E-01, 7.1550E-03, B]
- [ 2.5225E-01, 4.4647E-03, 2.5249E-01, B]
- [ 3.2393E-03, 2.4733E-01, 2.5528E-01, B]
- [ 3.9794E-03, 1.2404E-03, 4.9607E-01, B]
- [ 2.4734E-01, 2.4847E-01, 4.9868E-01, B]
- [ 2.4789E-01, -3.0579E-03, 7.5140E-01, B]
- [ -4.5641E-04, 2.4832E-01, 7.4754E-01, B]
- [ -5.7659E-04, 5.0239E-01, 7.8719E-04, B]
- [ 2.4898E-01, 7.4876E-01, -8.4134E-04, B]
- [ 2.5419E-01, 4.9954E-01, 2.5100E-01, B]
- [ 3.3889E-03, 7.5586E-01, 2.5316E-01, B]
- [ 3.6204E-03, 5.0567E-01, 5.0184E-01, B]
- [ 2.4619E-01, 7.4874E-01, 5.0295E-01, B]
- [ 2.5095E-01, 4.9875E-01, 7.4549E-01, B]
- [ -1.2100E-03, 7.4764E-01, 7.4342E-01, B]
- [ 5.0277E-01, 9.9325E-04, 2.7750E-03, B]
- [ 7.5220E-01, 2.5289E-01, -1.2585E-03, B]
- [ 7.5755E-01, -3.7747E-03, 2.4916E-01, B]
- [ 4.9197E-01, 2.4930E-01, 2.5350E-01, B]
- [ 5.0602E-01, -6.1163E-03, 4.9682E-01, B]
- [ 7.5372E-01, 2.4844E-01, 5.0055E-01, B]
- [ 7.4972E-01, 4.2591E-04, 7.5021E-01, B]
- [ 5.0054E-01, 2.5340E-01, 7.4705E-01, B]
- [ 4.9734E-01, 4.9639E-01, -6.5603E-04, B]
- [ 7.4730E-01, 7.5307E-01, -6.6988E-03, B]
- [ 7.4534E-01, 4.9774E-01, 2.5388E-01, B]
- [ 4.9942E-01, 7.4693E-01, 2.5129E-01, B]
- [ 4.9923E-01, 5.0144E-01, 5.0074E-01, B]
- [ 7.4710E-01, 7.5097E-01, 5.0185E-01, B]
- [ 7.4525E-01, 5.0265E-01, 7.4715E-01, B]
- [ 5.0077E-01, 7.4847E-01, 7.4855E-01, B]
cartesian_forces: # hartree/bohr
- [ 4.78060036E-02, -1.07266875E-01, 2.20631185E-02, ]
- [ 1.35237890E-01, 2.54279220E-02, -1.22113985E-01, ]
- [ -1.22300384E-01, -7.45904226E-02, -8.22346359E-02, ]
- [ -6.98068854E-02, 7.42113761E-02, -1.64589693E-01, ]
- [ -1.42173357E-01, -5.77635989E-02, 9.36533995E-02, ]
- [ 1.14398836E-01, 6.69284142E-02, -1.04074265E-02, ]
- [ 3.44721850E-02, 6.51278673E-02, -4.71094645E-02, ]
- [ 9.56135215E-03, 4.56789893E-02, 1.13070629E-01, ]
- [ 2.16776875E-02, -1.36547136E-01, -5.03432359E-02, ]
- [ 8.22736532E-02, 2.63147570E-02, 2.46477320E-02, ]
- [ -1.47029516E-01, 9.31539411E-03, -4.07173057E-02, ]
- [ -1.27749553E-01, -1.15405257E-01, -1.18433016E-01, ]
- [ -1.30840893E-01, -1.78355689E-01, -2.05960646E-02, ]
- [ 1.45326757E-01, 4.44954336E-02, -9.88206029E-02, ]
- [ -3.36377036E-02, 5.56567785E-02, 1.23759648E-01, ]
- [ 3.07401638E-02, 8.63051076E-02, 1.75581255E-01, ]
- [ -1.10021538E-01, -5.41338159E-02, -9.80183175E-02, ]
- [ -8.79013584E-02, -1.32980207E-01, 3.18438957E-02, ]
- [ -1.52076956E-01, 1.10204785E-01, 2.24032144E-02, ]
- [ 1.26083935E-01, 2.13181172E-02, -1.58674708E-01, ]
- [ -1.80102106E-01, 1.49648172E-01, 1.46425587E-01, ]
- [ -9.32247614E-02, 5.00104763E-02, 7.16039362E-04, ]
- [ -1.30139946E-03, 1.26303956E-02, -1.68014590E-02, ]
- [ 3.24976482E-02, -7.56356985E-02, 1.30972697E-01, ]
- [ 8.33282384E-02, 1.30374941E-01, 2.69354432E-02, ]
- [ 1.13937967E-01, -9.12626153E-02, 1.74592708E-01, ]
- [ 1.11378472E-01, 9.85753923E-02, -1.20571593E-01, ]
- [ 6.34090410E-02, 8.33714827E-02, -2.64874289E-02, ]
- [ 4.13706163E-03, -7.11080525E-02, -3.75627129E-02, ]
- [ 1.13069483E-01, -5.78099029E-02, -5.93330302E-02, ]
- [ 1.43857652E-01, -5.74277348E-02, 1.20703729E-01, ]
- [ -1.50276144E-02, 5.46912050E-02, 6.54455855E-02, ]
force_length_stats: {min: 2.10596666E-02, max: 2.76173490E-01, mean: 1.55712673E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.37769892
2 2.00000 4.36154650
3 2.00000 4.38620611
4 2.00000 4.38117821
5 2.00000 4.39595511
6 2.00000 4.38755157
7 2.00000 4.36165948
8 2.00000 4.37406840
9 2.00000 4.36037424
10 2.00000 4.37028581
11 2.00000 4.37986064
12 2.00000 4.36905095
13 2.00000 4.38214223
14 2.00000 4.38971619
15 2.00000 4.37390139
16 2.00000 4.37749344
17 2.00000 4.36032060
18 2.00000 4.36332167
19 2.00000 4.36499039
20 2.00000 4.36697126
21 2.00000 4.35765959
22 2.00000 4.37020733
23 2.00000 4.38592831
24 2.00000 4.36522573
25 2.00000 4.37340581
26 2.00000 4.36455441
27 2.00000 4.35927900
28 2.00000 4.37609426
29 2.00000 4.39859306
30 2.00000 4.39035596
31 2.00000 4.37886965
32 2.00000 4.39206833
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.41429454856791E-02 3.76049626001320E-02 1.30463951941504E-04 (01)
2.95937505673144E+00 2.99043520814447E+00 8.58597859060587E-02 (02)
3.02697060367221E+00 5.35769097476898E-02 3.02982379611464E+00 (03)
4.77529665304155E-02 1.48847387585880E-02 5.95284349114394E+00 (05)
-5.47694907142561E-03 2.97982046553055E+00 8.97043563283386E+00 (08)
4.34452366477379E-02 6.06799471143836E+00 6.02210986573677E+00 (13)
6.07226273831469E+00 -7.33957742302659E-02 5.96187777540352E+00 (21)
Reduced coordinates (xred)
-2.01191212380659E-03 3.13374688334433E-03 1.08719959951254E-05 (01)
2.46614588060953E-01 2.49202934012039E-01 7.15498215883822E-03 (02)
2.52247550306018E-01 4.46474247897415E-03 2.52485316342887E-01 (03)
3.97941387753463E-03 1.24039489654900E-03 4.96070290928661E-01 (05)
-4.56412422618800E-04 2.48318372127546E-01 7.47536302736155E-01 (08)
3.62043638731149E-03 5.05666225953197E-01 5.01842488811397E-01 (13)
5.06021894859558E-01 -6.11631451918883E-03 4.96823147950293E-01 (21)
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.80102E-01 9.46714E-02 (free atoms)
4.78060036482063E-02 -1.07266875231892E-01 2.20631184838335E-02 (01)
1.35237890058245E-01 2.54279220182724E-02 -1.22113984655489E-01 (02)
-1.22300384180790E-01 -7.45904225901588E-02 -8.22346359217869E-02 (03)
-1.42173356997433E-01 -5.77635989099467E-02 9.36533995249673E-02 (05)
9.56135214652826E-03 4.56789893408325E-02 1.13070629231938E-01 (08)
-1.30840892537230E-01 -1.78355689012224E-01 -2.05960646433321E-02 (13)
-1.80102106112155E-01 1.49648171568619E-01 1.46425586664024E-01 (21)
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-5.73672043778475E-01 1.28720250278270E+00 -2.64757421806002E-01 (01)
-1.62285468069895E+00 -3.05135064219269E-01 1.46536781586587E+00 (02)
1.46760461016948E+00 8.95085071081906E-01 9.86815631061443E-01 (03)
1.70608028396919E+00 6.93163186919360E-01 -1.12384079429961E+00 (05)
-1.14736225758339E-01 -5.48147872089990E-01 -1.35684755078326E+00 (08)
1.57009071044676E+00 2.14026826814669E+00 2.47152775719985E-01 (13)
2.16122527334585E+00 -1.79577805882343E+00 -1.75710703996829E+00 (21)
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 9.65894E-03 3.75659E-03 (free atoms)
-2.52983572132000E-03 3.68186764457000E-03 -1.72572006658000E-04 (01)
-3.91141244642000E-03 -9.31731073264000E-04 8.61736470070000E-03 (02)
2.69993450330000E-03 5.16201099379000E-03 3.04993902616000E-03 (03)
4.77801624847000E-03 1.48577335896000E-03 -4.71107271772000E-03 (05)
-7.01185848123000E-04 -1.77958150488000E-03 -3.14654123104000E-03 (08)
4.54105826560000E-03 6.83982030198000E-03 2.17460665566000E-03 (13)
7.04233129578000E-03 -7.19231614482000E-03 -3.82042162265000E-03 (21)
Kinetic energy of ions (ekin) [Ha]= 1.33491605389937E+01
Total energy (etotal) [Ha]= -5.72898082303767E+02
Difference of energy with previous step (new-old):
Absolute (Ha)= 1.82884E-01
Relative = 3.19176E-04
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -572.35318117982 -5.724E+02 0.000E+00 5.648E+01
ETOT 2 -572.51716095941 -1.640E-01 0.000E+00 9.382E+00
ETOT 3 -572.55100206485 -3.384E-02 0.000E+00 3.483E-01
ETOT 4 -572.55132417917 -3.221E-04 0.000E+00 2.971E-02
ETOT 5 -572.55138037741 -5.620E-05 0.000E+00 1.222E-03
ETOT 6 -572.55138488473 -4.507E-06 0.000E+00 1.811E-05
ETOT 7 -572.55138513940 -2.547E-07 0.000E+00 1.606E-06
ETOT 8 -572.55138483426 3.051E-07 0.000E+00 3.421E-08
At SCF step 8, etot is converged :
for the second time, diff in etot= 3.051E-07 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.40860812E-02 sigma(3 2)= -1.22310439E-05
sigma(2 2)= 1.38909953E-02 sigma(3 1)= 1.42082061E-06
sigma(3 3)= 1.40347993E-02 sigma(2 1)= 5.02993165E-05
--- !ResultsGS
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 12.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.0000000, ]
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.7280000E+03
convergence: {deltae: 3.051E-07, res2: 3.421E-08, residm: 0.000E+00, diffor: null, }
etotal : -5.72551385E+02
entropy : 0.00000000E+00
fermie : 7.98628527E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.40860812E-02, 5.02993165E-05, 1.42082061E-06, ]
- [ 5.02993165E-05, 1.38909953E-02, -1.22310439E-05, ]
- [ 1.42082061E-06, -1.22310439E-05, 1.40347993E-02, ]
pressure_GPa: -4.1201E+02
xred :
- [ -4.1261E-03, 6.1936E-03, -1.2610E-04, B]
- [ 2.4337E-01, 2.4843E-01, 1.4372E-02, B]
- [ 2.5447E-01, 8.7854E-03, 2.5502E-01, B]
- [ 6.5430E-03, 2.4480E-01, 2.6044E-01, B]
- [ 7.9493E-03, 2.4686E-03, 4.9214E-01, B]
- [ 2.4465E-01, 2.4691E-01, 4.9731E-01, B]
- [ 2.4571E-01, -6.2266E-03, 7.5277E-01, B]
- [ -1.0448E-03, 2.4684E-01, 7.4493E-01, B]
- [ -1.1829E-03, 5.0449E-01, 1.5860E-03, B]
- [ 2.4802E-01, 7.4752E-01, -1.5996E-03, B]
- [ 2.5834E-01, 4.9916E-01, 2.5173E-01, B]
- [ 6.7775E-03, 7.6176E-01, 2.5629E-01, B]
- [ 7.3968E-03, 5.1136E-01, 5.0367E-01, B]
- [ 2.4251E-01, 7.4747E-01, 5.0591E-01, B]
- [ 2.5185E-01, 4.9750E-01, 7.4102E-01, B]
- [ -2.3210E-03, 7.4545E-01, 7.3699E-01, B]
- [ 5.0551E-01, 1.9839E-03, 5.4624E-03, B]
- [ 7.5431E-01, 2.5595E-01, -2.5722E-03, B]
- [ 7.6507E-01, -7.6351E-03, 2.4810E-01, B]
- [ 4.8387E-01, 2.4850E-01, 2.5695E-01, B]
- [ 5.1188E-01, -1.2118E-02, 4.9366E-01, B]
- [ 7.5751E-01, 2.4687E-01, 5.0100E-01, B]
- [ 7.4951E-01, 6.4627E-04, 7.5040E-01, B]
- [ 5.0110E-01, 2.5673E-01, 7.4411E-01, B]
- [ 4.9462E-01, 4.9293E-01, -1.3916E-03, B]
- [ 7.4455E-01, 7.5617E-01, -1.3280E-02, B]
- [ 7.4074E-01, 4.9549E-01, 2.5769E-01, B]
- [ 4.9883E-01, 7.4404E-01, 2.5250E-01, B]
- [ 4.9850E-01, 5.0290E-01, 5.0148E-01, B]
- [ 7.4399E-01, 7.5199E-01, 5.0359E-01, B]
- [ 7.4035E-01, 5.0542E-01, 7.4427E-01, B]
- [ 5.0134E-01, 7.4689E-01, 7.4690E-01, B]
cartesian_forces: # hartree/bohr
- [ 8.92315565E-02, -1.69810913E-01, 1.52996435E-02, ]
- [ 1.92340936E-01, 4.44048124E-02, 1.12996431E-01, ]
- [ -2.17176093E-01, -8.90758165E-02, -1.53863731E-01, ]
- [ -1.07152297E-01, 9.90243535E-02, -1.55019629E-01, ]
- [ -1.65623524E-01, -1.04157801E-01, 9.98151878E-02, ]
- [ 1.82201776E-01, 9.02081305E-02, 4.52049698E-03, ]
- [ 7.08737742E-02, 8.65529383E-02, -1.03313930E-01, ]
- [ 1.14191997E-02, 7.05300073E-02, 2.16754875E-01, ]
- [ 3.41990522E-02, -2.36550739E-01, -8.39413162E-02, ]
- [ 1.37276193E-01, 5.03060878E-02, 6.02182028E-02, ]
- [ -1.60685182E-01, 7.51370837E-03, -6.39631196E-02, ]
- [ -2.57067775E-01, -5.21786377E-02, -1.91384703E-01, ]
- [ -1.55758435E-01, -1.59172353E-01, -5.62948063E-02, ]
- [ 1.93396124E-01, 1.04957517E-01, -1.50752552E-01, ]
- [ -6.51433232E-02, 6.93381562E-02, 1.15819469E-01, ]
- [ 2.10193012E-02, 2.10986004E-01, 5.64813505E-02, ]
- [ -1.73605206E-01, -1.12267348E-01, -1.66825145E-01, ]
- [ -1.74964955E-01, -2.26819938E-01, 1.02356459E-01, ]
- [ 4.41381626E-02, 1.81499836E-01, 7.76234282E-02, ]
- [ -1.53158054E-01, 2.88658581E-02, -2.44112773E-01, ]
- [ -9.57518558E-02, 2.04568255E-02, 2.53480635E-01, ]
- [ -9.73120240E-02, 9.48181954E-02, -3.94471407E-03, ]
- [ 3.78200372E-03, 2.57650460E-02, -3.36790379E-02, ]
- [ 3.07532864E-03, -1.05534112E-01, 2.14274373E-01, ]
- [ 1.32981698E-01, 1.64757669E-01, 6.00071614E-02, ]
- [ 1.83457023E-01, -1.39969291E-01, 4.66707689E-02, ]
- [ 1.27790842E-01, 2.18698712E-01, -1.52907205E-01, ]
- [ 1.09378722E-01, 1.31943206E-01, -3.26137866E-02, ]
- [ 2.42855452E-02, -1.43167011E-01, -8.10313442E-02, ]
- [ 1.82400439E-01, -1.45953112E-01, -7.68437991E-02, ]
- [ 1.21230532E-01, -1.11529167E-01, 1.77994014E-01, ]
- [ -4.10794821E-02, 9.55591750E-02, 1.36179094E-01, ]
force_length_stats: {min: 4.25725115E-02, max: 3.24706877E-01, mean: 2.18585432E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.36434693
2 2.00000 4.36144585
3 2.00000 4.39112231
4 2.00000 4.38925675
5 2.00000 4.39868370
6 2.00000 4.40140938
7 2.00000 4.34562265
8 2.00000 4.36311640
9 2.00000 4.32664755
10 2.00000 4.34767431
11 2.00000 4.37632545
12 2.00000 4.36666204
13 2.00000 4.37852612
14 2.00000 4.38910257
15 2.00000 4.36716336
16 2.00000 4.37130727
17 2.00000 4.34387467
18 2.00000 4.34718975
19 2.00000 4.37149537
20 2.00000 4.37026332
21 2.00000 4.36743575
22 2.00000 4.35562497
23 2.00000 4.38642844
24 2.00000 4.33808630
25 2.00000 4.35648556
26 2.00000 4.35916850
27 2.00000 4.32859555
28 2.00000 4.36629437
29 2.00000 4.40571096
30 2.00000 4.40605436
31 2.00000 4.37973225
32 2.00000 4.39338671
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-4.95131096945864E-02 7.43234205522042E-02 -1.51315646666141E-03 (01)
2.92049098024874E+00 2.98113103320437E+00 1.72469426111069E-01 (02)
3.05367455517307E+00 1.05424856386136E-01 3.06028181760415E+00 (03)
9.53916617278272E-02 2.96237338728930E-02 5.90563756157467E+00 (05)
-1.25370876650295E-02 2.96206156863493E+00 8.93915489488113E+00 (08)
8.87611249488730E-02 6.13632322779508E+00 6.04401930027185E+00 (13)
6.14261601674809E+00 -1.45413436496316E-01 5.92396045456222E+00 (21)
Reduced coordinates (xred)
-4.12609247454887E-03 6.19361837935035E-03 -1.26096372221784E-04 (01)
2.43374248354062E-01 2.48427586100364E-01 1.43724521759224E-02 (02)
2.54472879597756E-01 8.78540469884463E-03 2.55023484800346E-01 (03)
7.94930514398560E-03 2.46864448940775E-03 4.92136463464556E-01 (05)
-1.04475730541912E-03 2.46838464052911E-01 7.44929574573427E-01 (08)
7.39676041240608E-03 5.11360268982923E-01 5.03668275022654E-01 (13)
5.11884668062341E-01 -1.21177863746930E-02 4.93663371213519E-01 (21)
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.57068E-01 1.30467E-01 (free atoms)
8.92315564606494E-02 -1.69810913039493E-01 1.52996435058770E-02 (01)
1.92340935963441E-01 4.44048123663095E-02 1.12996431249289E-01 (02)
-2.17176093455552E-01 -8.90758164773255E-02 -1.53863731234256E-01 (03)
-1.65623524192593E-01 -1.04157800619778E-01 9.98151878271615E-02 (05)
1.14191997218514E-02 7.05300073322652E-02 2.16754875177084E-01 (08)
-1.55758435153741E-01 -1.59172353015161E-01 -5.62948062929022E-02 (13)
-9.57518557814996E-02 2.04568254568591E-02 2.53480635160977E-01 (21)
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.07077867752779E+00 2.03773095647391E+00 -1.83595722070523E-01 (01)
-2.30809123156130E+00 -5.32857748395714E-01 -1.35595717499147E+00 (02)
2.60611312146662E+00 1.06890979772791E+00 1.84636477481108E+00 (03)
1.98748229031112E+00 1.24989360743734E+00 -1.19778225392594E+00 (05)
-1.37030396662217E-01 -8.46360087987183E-01 -2.60105850212501E+00 (08)
1.86910122184490E+00 1.91006823618193E+00 6.75537675514826E-01 (13)
1.14902226937800E+00 -2.45481905482309E-01 -3.04176762193172E+00 (21)
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 9.68588E-03 3.75659E-03 (free atoms)
-2.53381238180485E-03 3.67684002223808E-03 -1.68951873845511E-04 (01)
-3.89917136895299E-03 -9.31239655898002E-04 8.63963282331886E-03 (02)
2.68523013646946E-03 5.17240139884124E-03 3.04823913507955E-03 (03)
4.77110911675833E-03 1.47962409465677E-03 -4.71582045358275E-03 (05)
-7.04175603877669E-04 -1.77673670012437E-03 -3.13781464388849E-03 (08)
4.53736239612093E-03 6.83676893540903E-03 2.18294329687635E-03 (13)
7.03846610278370E-03 -7.19619771316029E-03 -3.80590859835937E-03 (21)
Kinetic energy of ions (ekin) [Ha]= 1.33491605389937E+01
Total energy (etotal) [Ha]= -5.72551384834263E+02
Difference of energy with previous step (new-old):
Absolute (Ha)= 3.46697E-01
Relative = 6.05347E-04
--- Iteration: ( 4/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -572.11151815785 -5.721E+02 0.000E+00 5.471E+01
ETOT 2 -572.27439827363 -1.629E-01 0.000E+00 9.178E+00
ETOT 3 -572.30812180750 -3.372E-02 0.000E+00 3.523E-01
ETOT 4 -572.30845519835 -3.334E-04 0.000E+00 2.976E-02
ETOT 5 -572.30851333497 -5.814E-05 0.000E+00 1.228E-03
ETOT 6 -572.30851812971 -4.795E-06 0.000E+00 1.939E-05
ETOT 7 -572.30851843992 -3.102E-07 0.000E+00 1.607E-06
ETOT 8 -572.30851813893 3.010E-07 0.000E+00 4.579E-08
At SCF step 8, etot is converged :
for the second time, diff in etot= 3.010E-07 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.41478065E-02 sigma(3 2)= -2.35669024E-06
sigma(2 2)= 1.40143600E-02 sigma(3 1)= -2.63504723E-05
sigma(3 3)= 1.40824252E-02 sigma(2 1)= 7.19281628E-05
--- !ResultsGS
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 12.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.0000000, ]
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.7280000E+03
convergence: {deltae: 3.010E-07, res2: 4.579E-08, residm: 0.000E+00, diffor: null, }
etotal : -5.72308518E+02
entropy : 0.00000000E+00
fermie : 7.98333776E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.41478065E-02, 7.19281628E-05, -2.63504723E-05, ]
- [ 7.19281628E-05, 1.40143600E-02, -2.35669024E-06, ]
- [ -2.63504723E-05, -2.35669024E-06, 1.40824252E-02, ]
pressure_GPa: -4.1429E+02
xred :
- [ -6.2276E-03, 9.2178E-03, -2.5819E-04, B]
- [ 2.4018E-01, 2.4766E-01, 2.1724E-02, B]
- [ 2.5663E-01, 1.3120E-02, 2.5753E-01, B]
- [ 9.8406E-03, 2.4228E-01, 2.6560E-01, B]
- [ 1.1896E-02, 3.6673E-03, 4.8820E-01, B]
- [ 2.4201E-01, 2.4537E-01, 4.9593E-01, B]
- [ 2.4352E-01, -9.3963E-03, 7.5411E-01, B]
- [ -1.6353E-03, 2.4537E-01, 7.4238E-01, B]
- [ -1.7820E-03, 5.0651E-01, 2.3586E-03, B]
- [ 2.4711E-01, 7.4629E-01, -2.3413E-03, B]
- [ 2.6248E-01, 4.9877E-01, 2.5243E-01, B]
- [ 1.0097E-02, 7.6771E-01, 2.5937E-01, B]
- [ 1.1152E-02, 5.1705E-01, 5.0549E-01, B]
- [ 2.3886E-01, 7.4624E-01, 5.0883E-01, B]
- [ 2.5274E-01, 4.9626E-01, 7.3656E-01, B]
- [ -3.4362E-03, 7.4331E-01, 7.3050E-01, B]
- [ 5.0821E-01, 2.9386E-03, 8.1109E-03, B]
- [ 7.5637E-01, 2.5896E-01, -3.8581E-03, B]
- [ 7.7271E-01, -1.1464E-02, 2.4705E-01, B]
- [ 4.7562E-01, 2.4771E-01, 2.6033E-01, B]
- [ 5.1778E-01, -1.8182E-02, 4.9057E-01, B]
- [ 7.6130E-01, 2.4532E-01, 5.0146E-01, B]
- [ 7.4930E-01, 8.8023E-04, 7.5059E-01, B]
- [ 5.0168E-01, 2.6004E-01, 7.4123E-01, B]
- [ 4.9191E-01, 4.8950E-01, -2.1104E-03, B]
- [ 7.4184E-01, 7.5925E-01, -1.9919E-02, B]
- [ 7.3614E-01, 4.9331E-01, 2.6149E-01, B]
- [ 4.9828E-01, 7.4117E-01, 2.5371E-01, B]
- [ 4.9777E-01, 5.0432E-01, 5.0219E-01, B]
- [ 7.4092E-01, 7.5295E-01, 5.0532E-01, B]
- [ 7.3545E-01, 5.0817E-01, 7.4144E-01, B]
- [ 5.0191E-01, 7.4533E-01, 7.4529E-01, B]
cartesian_forces: # hartree/bohr
- [ 1.11082428E-01, -1.60274175E-01, -3.42098780E-02, ]
- [ 1.61721650E-01, 6.72364014E-02, 2.38272956E-01, ]
- [ -2.62795026E-01, -5.97506968E-02, -2.08370532E-01, ]
- [ -1.24848211E-01, 7.84089218E-02, -2.49892800E-02, ]
- [ -8.70739868E-02, -1.59915440E-01, 4.43007348E-02, ]
- [ 1.76062402E-01, 8.35926225E-02, 6.41171868E-02, ]
- [ 9.51021169E-02, 4.02053864E-02, -1.53502701E-01, ]
- [ 6.35827554E-03, 8.14126625E-02, 2.84163941E-01, ]
- [ 4.01082216E-02, -2.90932205E-01, -9.73006305E-02, ]
- [ 1.50975191E-01, 7.48409046E-02, 1.04571780E-01, ]
- [ -2.42937576E-02, -8.88973038E-04, -7.56230858E-02, ]
- [ -3.12455809E-01, 7.69700617E-02, -1.66260014E-01, ]
- [ -3.65195971E-02, -1.60747258E-02, -1.05365707E-01, ]
- [ 1.29639564E-01, 1.80611605E-01, -1.30193724E-01, ]
- [ -9.61504129E-02, 3.08132211E-02, -9.56441151E-03, ]
- [ -1.78303934E-02, 3.43840006E-01, -1.31838676E-01, ]
- [ -1.76595967E-01, -1.70302473E-01, -2.04935062E-01, ]
- [ -2.37625477E-01, -2.25499547E-01, 1.95462624E-01, ]
- [ 1.02883508E-01, 1.44951988E-01, 1.45429751E-01, ]
- [ -1.51398979E-01, 5.28129831E-02, -2.36997213E-01, ]
- [ 7.83288163E-02, -1.93701513E-01, 3.11776062E-01, ]
- [ 5.43928273E-03, 1.29512228E-01, -2.61937981E-02, ]
- [ 2.44848837E-02, 3.21568571E-02, -5.33119715E-02, ]
- [ -8.98134133E-02, -6.97380524E-02, 2.16516739E-01, ]
- [ 1.27548286E-01, 8.52470270E-02, 1.00592988E-01, ]
- [ 1.70210668E-01, -1.13948389E-01, -1.25768960E-01, ]
- [ 2.40321858E-02, 3.08812961E-01, -5.93883013E-02, ]
- [ 1.31871087E-01, 1.35692227E-01, -2.10055463E-02, ]
- [ 6.09179524E-02, -1.96982291E-01, -1.34750177E-01, ]
- [ 1.62924699E-01, -2.55684740E-01, -5.01457261E-02, ]
- [ -4.44272017E-02, -1.52954203E-01, 1.53389367E-01, ]
- [ -9.78629853E-02, 1.19529359E-01, 1.91121266E-01, ]
force_length_stats: {min: 6.69009663E-02, max: 3.81472869E-01, mean: 2.38528521E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.35756936
2 2.00000 4.35618197
3 2.00000 4.42779671
4 2.00000 4.42209657
5 2.00000 4.43032682
6 2.00000 4.40520321
7 2.00000 4.32629008
8 2.00000 4.35041722
9 2.00000 4.30735000
10 2.00000 4.33624991
11 2.00000 4.37799472
12 2.00000 4.38448525
13 2.00000 4.39995581
14 2.00000 4.41765580
15 2.00000 4.36836703
16 2.00000 4.38062354
17 2.00000 4.32170117
18 2.00000 4.32795276
19 2.00000 4.36585843
20 2.00000 4.37923535
21 2.00000 4.38406177
22 2.00000 4.34836190
23 2.00000 4.39037702
24 2.00000 4.33492275
25 2.00000 4.35577928
26 2.00000 4.36088225
27 2.00000 4.32360893
28 2.00000 4.36146608
29 2.00000 4.42258534
30 2.00000 4.40541656
31 2.00000 4.40564375
32 2.00000 4.40466485
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.47308661883067E-02 1.10613723387438E-01 -3.09831518407828E-03 (01)
2.88212419194883E+00 2.97194237337092E+00 2.60690484713029E-01 (02)
3.07958894558572E+00 1.57437492276928E-01 3.09031829879856E+00 (03)
1.42754028631681E-01 4.40071316707064E-02 5.85837721461336E+00 (05)
-1.96232774966590E-02 2.94445054204195E+00 8.90860689391186E+00 (08)
1.33823292715655E-01 6.20465550491248E+00 6.06590310947479E+00 (13)
6.21332097049667E+00 -2.18186996556380E-01 5.88688405535327E+00 (21)
Reduced coordinates (xred)
-6.22757218235889E-03 9.21781028228653E-03 -2.58192932006523E-04 (01)
2.40177015995736E-01 2.47661864447577E-01 2.17242070594191E-02 (02)
2.56632412132143E-01 1.31197910230773E-02 2.57526524899880E-01 (03)
1.18961690526401E-02 3.66726097255887E-03 4.88198101217780E-01 (05)
-1.63527312472158E-03 2.45370878503496E-01 7.42383907825988E-01 (08)
1.11519410596379E-02 5.17054625409374E-01 5.05491925789565E-01 (13)
5.17776747541389E-01 -1.81822497130317E-02 4.90573671279439E-01 (21)
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.43840E-01 1.46424E-01 (free atoms)
1.11082427817739E-01 -1.60274174696753E-01 -3.42098779921000E-02 (01)
1.61721649596775E-01 6.72364014129276E-02 2.38272956039955E-01 (02)
-2.62795026146245E-01 -5.97506967718882E-02 -2.08370531825478E-01 (03)
-8.70739868378671E-02 -1.59915440163678E-01 4.43007347744108E-02 (05)
6.35827554223560E-03 8.14126624946770E-02 2.84163941400500E-01 (08)
-3.65195970657117E-02 -1.60747258306988E-02 -1.05365706651075E-01 (13)
7.83288163406330E-02 -1.93701513213222E-01 3.11776062104043E-01 (21)
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.33298913381287E+00 1.92329009636104E+00 4.10518535905200E-01 (01)
-1.94065979516130E+00 -8.06836816955131E-01 -2.85927547247946E+00 (02)
3.15354031375494E+00 7.17008361262658E-01 2.50044638190574E+00 (03)
1.04488784205441E+00 1.91898528196413E+00 -5.31608817292930E-01 (05)
-7.62993065068272E-02 -9.76951949936124E-01 -3.40996729680600E+00 (08)
4.38235164788541E-01 1.92896709968385E-01 1.26438847981290E+00 (13)
-9.39945796087596E-01 2.32441815855867E+00 -3.74131274524852E+00 (21)
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 9.80957E-03 3.75659E-03 (free atoms)
-2.52947226572450E-03 3.65057896100793E-03 -1.61451056365567E-04 (01)
-3.86270188701287E-03 -9.24678482325336E-04 8.74148100552576E-03 (02)
2.63109005724618E-03 5.19311473910201E-03 3.02485181279580E-03 (03)
4.75019479430122E-03 1.45620329113354E-03 -4.72340585300321E-03 (05)
-7.07327544813122E-04 -1.76855560524849E-03 -3.09161123276391E-03 (08)
4.51903623780966E-03 6.83318393245070E-03 2.18971239765407E-03 (13)
7.05300888311358E-03 -7.23960234310929E-03 -3.74989029885596E-03 (21)
Kinetic energy of ions (ekin) [Ha]= 1.33491605389937E+01
Total energy (etotal) [Ha]= -5.72308518138932E+02
Difference of energy with previous step (new-old):
Absolute (Ha)= 2.42867E-01
Relative = 4.24273E-04
--- Iteration: ( 5/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -571.95126411965 -5.720E+02 0.000E+00 5.272E+01
ETOT 2 -572.11177878729 -1.605E-01 0.000E+00 8.902E+00
ETOT 3 -572.14504488346 -3.327E-02 0.000E+00 3.567E-01
ETOT 4 -572.14538803083 -3.431E-04 0.000E+00 2.987E-02
ETOT 5 -572.14544792743 -5.990E-05 0.000E+00 1.237E-03
ETOT 6 -572.14545305086 -5.123E-06 0.000E+00 2.142E-05
ETOT 7 -572.14545342479 -3.739E-07 0.000E+00 1.641E-06
ETOT 8 -572.14545312608 2.987E-07 0.000E+00 5.784E-08
At SCF step 8, etot is converged :
for the second time, diff in etot= 2.987E-07 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.41485494E-02 sigma(3 2)= 2.60982762E-05
sigma(2 2)= 1.40715338E-02 sigma(3 1)= -9.16139466E-05
sigma(3 3)= 1.40406641E-02 sigma(2 1)= 7.94045617E-05
--- !ResultsGS
iteration_state: {dtset: 1, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 12.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.0000000, ]
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.7280000E+03
convergence: {deltae: 2.987E-07, res2: 5.784E-08, residm: 0.000E+00, diffor: null, }
etotal : -5.72145453E+02
entropy : 0.00000000E+00
fermie : 7.97919236E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.41485494E-02, 7.94045617E-05, -9.16139466E-05, ]
- [ 7.94045617E-05, 1.40715338E-02, 2.60982762E-05, ]
- [ -9.16139466E-05, 2.60982762E-05, 1.40406641E-02, ]
pressure_GPa: -4.1445E+02
xred :
- [ -8.2960E-03, 1.2194E-02, -4.0569E-04, B]
- [ 2.3703E-01, 2.4692E-01, 2.9226E-02, B]
- [ 2.5869E-01, 1.7458E-02, 2.5996E-01, B]
- [ 1.3107E-02, 2.3978E-01, 2.7078E-01, B]
- [ 1.5833E-02, 4.8061E-03, 4.8425E-01, B]
- [ 2.3943E-01, 2.4386E-01, 4.9457E-01, B]
- [ 2.4137E-01, -1.2570E-02, 7.5539E-01, B]
- [ -2.2270E-03, 2.4393E-01, 7.3994E-01, B]
- [ -2.3681E-03, 5.0843E-01, 3.0950E-03, B]
- [ 2.4625E-01, 7.4508E-01, -3.0436E-03, B]
- [ 2.6663E-01, 4.9839E-01, 2.5312E-01, B]
- [ 1.3307E-02, 7.7374E-01, 2.6241E-01, B]
- [ 1.4917E-02, 5.2278E-01, 5.0728E-01, B]
- [ 2.3524E-01, 7.4507E-01, 5.1172E-01, B]
- [ 2.5359E-01, 4.9502E-01, 7.3205E-01, B]
- [ -4.5665E-03, 7.4131E-01, 7.2391E-01, B]
- [ 5.1085E-01, 3.8274E-03, 1.0690E-02, B]
- [ 7.5834E-01, 2.6189E-01, -5.0696E-03, B]
- [ 7.8044E-01, -1.5258E-02, 2.4607E-01, B]
- [ 4.6724E-01, 2.4694E-01, 2.6364E-01, B]
- [ 5.2374E-01, -2.4370E-02, 4.8760E-01, B]
- [ 7.6512E-01, 2.4382E-01, 5.0192E-01, B]
- [ 7.4910E-01, 1.1294E-03, 7.5076E-01, B]
- [ 5.0222E-01, 2.6335E-01, 7.3843E-01, B]
- [ 4.8925E-01, 4.8609E-01, -2.7913E-03, B]
- [ 7.3919E-01, 7.6230E-01, -2.6657E-02, B]
- [ 7.3152E-01, 4.9124E-01, 2.6528E-01, B]
- [ 4.9779E-01, 7.3833E-01, 2.5492E-01, B]
- [ 4.9706E-01, 5.0566E-01, 5.0285E-01, B]
- [ 7.3790E-01, 7.5381E-01, 5.0704E-01, B]
- [ 7.3049E-01, 5.1088E-01, 7.3865E-01, B]
- [ 5.0243E-01, 7.4381E-01, 7.4376E-01, B]
cartesian_forces: # hartree/bohr
- [ 1.18697076E-01, -7.57407607E-02, -1.08677456E-01, ]
- [ 5.72235120E-02, 1.12194226E-01, -1.18855835E-01, ]
- [ -2.34790258E-01, -2.86194504E-02, -2.48413054E-01, ]
- [ -1.55426756E-01, 4.19699727E-02, 2.39527320E-02, ]
- [ 5.14611900E-03, -2.36408719E-01, -1.11101733E-02, ]
- [ 1.09478289E-01, 9.55711632E-02, 1.62765334E-01, ]
- [ 9.74869805E-02, -4.90669534E-02, -1.71681268E-01, ]
- [ 1.90319717E-02, 8.40193042E-02, 2.92309655E-01, ]
- [ 5.67301371E-02, -2.94116005E-01, -1.03218955E-01, ]
- [ 1.35563902E-01, 1.04838187E-01, 1.37125714E-01, ]
- [ 1.48167885E-01, -3.58474913E-03, -7.82847309E-02, ]
- [ -2.26209939E-01, 2.44179196E-02, -3.81261776E-02, ]
- [ 1.54501073E-01, 2.92568036E-02, -1.53868744E-01, ]
- [ 1.46800766E-02, 2.54317807E-01, -5.07895421E-02, ]
- [ -1.16822069E-01, -2.45417894E-02, -1.26273424E-01, ]
- [ -4.22421526E-02, 3.93470379E-01, -5.50757110E-02, ]
- [ -1.24310325E-01, -2.05534572E-01, -2.23326147E-01, ]
- [ -2.28064706E-01, -1.24056605E-01, 2.58358722E-01, ]
- [ -1.77103065E-01, -1.85312407E-02, 1.81553336E-01, ]
- [ 2.32828508E-01, 9.36946003E-02, -1.40874379E-01, ]
- [ 3.53998106E-02, -1.39196199E-01, 2.96200241E-01, ]
- [ 1.56505368E-01, 1.58195998E-01, -7.03325977E-02, ]
- [ 7.06104465E-02, 4.33513885E-02, -8.35576832E-02, ]
- [ -1.87739680E-01, 2.23531608E-02, 1.28059129E-01, ]
- [ 9.14330572E-02, -5.93338410E-02, 1.42142488E-01, ]
- [ 9.39302156E-02, -3.07737536E-02, -1.56164965E-02, ]
- [ -9.90837820E-02, 3.09700140E-01, 1.13473820E-01, ]
- [ 1.41597302E-01, 1.02372057E-01, -1.59519963E-02, ]
- [ 1.08520857E-01, -2.10857775E-01, -1.99165140E-01, ]
- [ 5.91867986E-02, -3.33784734E-01, -1.97250622E-02, ]
- [ -1.48014308E-01, -1.69252554E-01, 8.84587647E-02, ]
- [ -1.66912345E-01, 1.33676595E-01, 2.08524636E-01, ]
force_length_stats: {min: 1.00068898E-01, max: 3.99545583E-01, mean: 2.48160971E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.36936180
2 2.00000 4.36512642
3 2.00000 4.45881796
4 2.00000 4.43682962
5 2.00000 4.46207301
6 2.00000 4.43450377
7 2.00000 4.32748791
8 2.00000 4.34222065
9 2.00000 4.27936621
10 2.00000 4.32227625
11 2.00000 4.39500072
12 2.00000 4.37667206
13 2.00000 4.41992242
14 2.00000 4.44464834
15 2.00000 4.37656323
16 2.00000 4.40106979
17 2.00000 4.31429864
18 2.00000 4.32753763
19 2.00000 4.37186338
20 2.00000 4.40281410
21 2.00000 4.35952209
22 2.00000 4.34963106
23 2.00000 4.39399819
24 2.00000 4.33367526
25 2.00000 4.35728303
26 2.00000 4.35166677
27 2.00000 4.31710641
28 2.00000 4.35733437
29 2.00000 4.44202014
30 2.00000 4.43417121
31 2.00000 4.40698175
32 2.00000 4.40128679
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-9.95520506983758E-02 1.46331200543016E-01 -4.86826077063872E-03 (01)
2.84432368598523E+00 2.96303445669443E+00 3.50715703902439E-01 (02)
3.10433904622661E+00 2.09494419119797E-01 3.11949518951200E+00 (03)
1.89990423535152E-01 5.76727523797274E-02 5.81102575993034E+00 (05)
-2.67245746159412E-02 2.92713600105308E+00 8.87930092866984E+00 (08)
1.79001454868371E-01 6.27336377479930E+00 6.08739711346580E+00 (13)
6.28489843277689E+00 -2.92434299857900E-01 5.85114652745536E+00 (21)
Reduced coordinates (xred)
-8.29600422486465E-03 1.21942667119180E-02 -4.05688397553226E-04 (01)
2.37026973832103E-01 2.46919538057869E-01 2.92263086585366E-02 (02)
2.58694920518885E-01 1.74578682599831E-02 2.59957932459333E-01 (03)
1.58325352945960E-02 4.80606269831062E-03 4.84252146660862E-01 (05)
-2.22704788466177E-03 2.43928000087756E-01 7.39941744055820E-01 (08)
1.49167879056976E-02 5.22780314566609E-01 5.07283092788817E-01 (13)
5.23741536064741E-01 -2.43695249881584E-02 4.87595543954613E-01 (21)
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.93470E-01 1.49568E-01 (free atoms)
1.18697076127489E-01 -7.57407606932960E-02 -1.08677455605267E-01 (01)
5.72235120388479E-02 1.12194226318273E-01 -1.18855835140906E-01 (02)
-2.34790258197231E-01 -2.86194504313263E-02 -2.48413053714252E-01 (03)
5.14611899674711E-03 -2.36408718966982E-01 -1.11101732750856E-02 (05)
1.90319717287235E-02 8.40193042143987E-02 2.92309654502559E-01 (08)
1.54501073003605E-01 2.92568036010627E-02 -1.53868744188504E-01 (13)
3.53998105584609E-02 -1.39196199413657E-01 2.96200241153427E-01 (21)
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.42436491352987E+00 9.08889128319552E-01 1.30412946726320E+00 (01)
-6.86682144466174E-01 -1.34633071581927E+00 1.42627002169087E+00 (02)
2.81748309836677E+00 3.43433405175915E-01 2.98095664457102E+00 (03)
-6.17534279609653E-02 2.83690462760379E+00 1.33322079301027E-01 (05)
-2.28383660744682E-01 -1.00823165057278E+00 -3.50771585403071E+00 (08)
-1.85401287604326E+00 -3.51081643212752E-01 1.84642493026205E+00 (13)
-4.24797726701531E-01 1.67035439296388E+00 -3.55440289384112E+00 (21)
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 9.97879E-03 3.75659E-03 (free atoms)
-2.50208854972560E-03 3.60059280133573E-03 -1.67747058397951E-04 (01)
-3.80857697928448E-03 -9.04891461580890E-04 8.91254941468596E-03 (02)
2.53343149121672E-03 5.20369987926756E-03 2.96086861861798E-03 (03)
4.73015352932354E-03 1.40257160145782E-03 -4.73078742906800E-03 (05)
-7.09403819998857E-04 -1.74637878489100E-03 -2.99293164542536E-03 (08)
4.51220229579625E-03 6.85229282764107E-03 2.16901716478468E-03 (13)
7.11435618822587E-03 -7.35123863245636E-03 -3.64096584777779E-03 (21)
Kinetic energy of ions (ekin) [Ha]= 1.33491605389937E+01
Total energy (etotal) [Ha]= -5.72145453126084E+02
Difference of energy with previous step (new-old):
Absolute (Ha)= 1.63065E-01
Relative = 2.84966E-04
--- Iteration: ( 6/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 6, icycle: 1, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -571.78030168110 -5.718E+02 0.000E+00 5.097E+01
ETOT 2 -571.93813794682 -1.578E-01 0.000E+00 8.605E+00
ETOT 3 -571.97080189175 -3.266E-02 0.000E+00 3.620E-01
ETOT 4 -571.97115210177 -3.502E-04 0.000E+00 3.030E-02
ETOT 5 -571.97121411087 -6.201E-05 0.000E+00 1.248E-03
ETOT 6 -571.97121956076 -5.450E-06 0.000E+00 2.453E-05
ETOT 7 -571.97122001297 -4.522E-07 0.000E+00 1.704E-06
ETOT 8 -571.97121971326 2.997E-07 0.000E+00 6.831E-08
At SCF step 8, etot is converged :
for the second time, diff in etot= 2.997E-07 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.40838965E-02 sigma(3 2)= 5.10908919E-05
sigma(2 2)= 1.40825424E-02 sigma(3 1)= -1.59440953E-04
sigma(3 3)= 1.40470357E-02 sigma(2 1)= 8.02165503E-05
--- !ResultsGS
iteration_state: {dtset: 1, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 12.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.0000000, ]
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.7280000E+03
convergence: {deltae: 2.997E-07, res2: 6.831E-08, residm: 0.000E+00, diffor: null, }
etotal : -5.71971220E+02
entropy : 0.00000000E+00
fermie : 7.97395694E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.40838965E-02, 8.02165503E-05, -1.59440953E-04, ]
- [ 8.02165503E-05, 1.40825424E-02, 5.10908919E-05, ]
- [ -1.59440953E-04, 5.10908919E-05, 1.40470357E-02, ]
pressure_GPa: -4.1399E+02
xred :
- [ -1.0327E-02, 1.5157E-02, -6.0022E-04, B]
- [ 2.3388E-01, 2.4622E-01, 3.6726E-02, B]
- [ 2.6067E-01, 2.1811E-02, 2.6230E-01, B]
- [ 1.6329E-02, 2.3729E-01, 2.7601E-01, B]
- [ 1.9796E-02, 5.8518E-03, 4.8028E-01, B]
- [ 2.3687E-01, 2.4238E-01, 4.9326E-01, B]
- [ 2.3924E-01, -1.5785E-02, 7.5661E-01, B]
- [ -2.8145E-03, 2.4251E-01, 7.3761E-01, B]
- [ -2.9338E-03, 5.1023E-01, 3.7924E-03, B]
- [ 2.4545E-01, 7.4392E-01, -3.6922E-03, B]
- [ 2.7087E-01, 4.9800E-01, 2.5377E-01, B]
- [ 1.6441E-02, 7.7981E-01, 2.6544E-01, B]
- [ 1.8771E-02, 5.2855E-01, 5.0902E-01, B]
- [ 2.3160E-01, 7.4400E-01, 5.1461E-01, B]
- [ 2.5440E-01, 4.9377E-01, 7.2747E-01, B]
- [ -5.7218E-03, 7.3947E-01, 7.1726E-01, B]
- [ 5.1345E-01, 4.6347E-03, 1.3191E-02, B]
- [ 7.6022E-01, 2.6478E-01, -6.1792E-03, B]
- [ 7.8815E-01, -1.9083E-02, 2.4515E-01, B]
- [ 4.5891E-01, 2.4620E-01, 2.6691E-01, B]
- [ 5.2976E-01, -3.0655E-02, 4.8472E-01, B]
- [ 7.6903E-01, 2.4237E-01, 5.0234E-01, B]
- [ 7.4893E-01, 1.3985E-03, 7.5089E-01, B]
- [ 5.0268E-01, 2.6670E-01, 7.3566E-01, B]
- [ 4.8660E-01, 4.8262E-01, -3.4162E-03, B]
- [ 7.3656E-01, 7.6536E-01, -3.3444E-02, B]
- [ 7.2683E-01, 4.8930E-01, 2.6915E-01, B]
- [ 4.9735E-01, 7.3553E-01, 2.5614E-01, B]
- [ 4.9639E-01, 5.0693E-01, 5.0343E-01, B]
- [ 7.3489E-01, 7.5454E-01, 5.0876E-01, B]
- [ 7.2543E-01, 5.1353E-01, 7.3588E-01, B]
- [ 5.0289E-01, 7.4234E-01, 7.4230E-01, B]
cartesian_forces: # hartree/bohr
- [ 1.09378820E-01, 5.70321879E-02, -1.70740561E-01, ]
- [ -9.84420663E-02, 1.70330170E-01, -3.67518090E-01, ]
- [ -1.38350421E-01, -3.86755466E-02, -2.58042841E-01, ]
- [ -1.94800162E-01, -1.31539987E-03, -8.68564248E-02, ]
- [ 5.00225129E-02, -3.02403651E-01, -4.03969162E-02, ]
- [ 9.66308201E-03, 1.51622410E-01, 2.74152027E-01, ]
- [ 6.57633183E-02, -1.36578547E-01, -1.38452114E-01, ]
- [ 6.24109723E-02, 8.29626954E-02, 2.37029075E-01, ]
- [ 8.88579434E-02, -2.57841933E-01, -1.14478103E-01, ]
- [ 1.08865294E-01, 1.37489488E-01, 1.43815345E-01, ]
- [ 2.06141139E-01, 5.91447700E-03, -7.44523918E-02, ]
- [ -4.91083802E-02, -1.93656576E-01, 1.22411567E-01, ]
- [ 2.72606381E-01, -6.76328459E-02, -1.85816771E-01, ]
- [ -7.56232150E-02, 2.96529060E-01, 5.84828014E-02, ]
- [ -1.21243714E-01, -5.63044050E-02, -1.11136594E-01, ]
- [ -2.03022996E-02, 3.08071241E-01, 1.20970464E-01, ]
- [ -4.25655037E-02, -1.97682074E-01, -2.23556409E-01, ]
- [ -1.35708262E-01, 3.59146048E-02, 2.65531272E-01, ]
- [ -1.97273836E-01, -1.86873915E-01, 1.67356926E-01, ]
- [ 2.05641650E-01, 9.32292043E-02, 9.25528321E-03, ]
- [ -1.95109903E-01, 1.33065659E-01, 1.84423209E-01, ]
- [ 2.67064460E-01, 1.81795148E-01, -1.25745703E-01, ]
- [ 1.29434873E-01, 6.09142070E-02, -1.22316342E-01, ]
- [ -2.39782677E-01, 1.29747747E-01, -1.60584322E-02, ]
- [ 5.29509266E-02, -1.87967564E-01, 1.77293192E-01, ]
- [ 1.40501842E-02, 4.25593185E-02, 1.58635641E-01, ]
- [ -8.77835955E-02, 2.20830331E-01, 2.44471762E-01, ]
- [ 1.48710206E-01, 5.05328139E-02, -3.96362088E-02, ]
- [ 1.48116282E-01, -1.86211594E-01, -2.62672935E-01, ]
- [ -8.30047433E-02, -3.41873809E-01, -3.28609501E-02, ]
- [ -3.74079458E-02, -1.43882507E-01, 2.43871815E-02, ]
- [ -2.23171318E-01, 1.40359604E-01, 1.82522041E-01, ]
force_length_stats: {min: 1.50652796E-01, max: 4.16860593E-01, mean: 2.72432422E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.37275961
2 2.00000 4.39118654
3 2.00000 4.48429315
4 2.00000 4.44777629
5 2.00000 4.49836199
6 2.00000 4.47295977
7 2.00000 4.31943339
8 2.00000 4.35297081
9 2.00000 4.25701493
10 2.00000 4.30777875
11 2.00000 4.41959782
12 2.00000 4.39149150
13 2.00000 4.41777405
14 2.00000 4.47968247
15 2.00000 4.39659075
16 2.00000 4.43105992
17 2.00000 4.30723941
18 2.00000 4.32351259
19 2.00000 4.39656225
20 2.00000 4.43768969
21 2.00000 4.36701802
22 2.00000 4.34549196
23 2.00000 4.39926486
24 2.00000 4.33398880
25 2.00000 4.35367960
26 2.00000 4.36292237
27 2.00000 4.29699931
28 2.00000 4.36796236
29 2.00000 4.45999613
30 2.00000 4.46692144
31 2.00000 4.39523942
32 2.00000 4.41247527
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.23926456337333E-01 1.81889657323596E-01 -7.20262022993449E-03 (01)
2.80657473379540E+00 2.95464113759393E+00 4.40706849919449E-01 (02)
3.12805098056538E+00 2.61735804361165E-01 3.14759264528550E+00 (03)
2.37552579019294E-01 7.02216724680199E-02 5.76331745679197E+00 (05)
-3.37740306563176E-02 2.91013932836750E+00 8.85129702193912E+00 (08)
2.25252570056394E-01 6.34265670456970E+00 6.10824420757008E+00 (13)
6.35711001999818E+00 -3.67861003400965E-01 5.81669007393650E+00 (21)
Reduced coordinates (xred)
-1.03272046947778E-02 1.51574714436330E-02 -6.00218352494541E-04 (01)
2.33881227816283E-01 2.46220094799494E-01 3.67255708266208E-02 (02)
2.60670915047115E-01 2.18113170300970E-02 2.62299387107125E-01 (03)
1.97960482516078E-02 5.85180603900166E-03 4.80276454732664E-01 (05)
-2.81450255469313E-03 2.42511610697292E-01 7.37608085161593E-01 (08)
1.87710475046995E-02 5.28554725380809E-01 5.09020350630840E-01 (13)
5.29759168333182E-01 -3.06550836167471E-02 4.84724172828041E-01 (21)
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.67518E-01 1.61874E-01 (free atoms)
1.09378819546799E-01 5.70321879409863E-02 -1.70740561361111E-01 (01)
-9.84420663180614E-02 1.70330170187620E-01 -3.67518089879365E-01 (02)
-1.38350421312236E-01 -3.86755465522653E-02 -2.58042841115893E-01 (03)
5.00225129122338E-02 -3.02403650574670E-01 -4.03969162330768E-02 (05)
6.24109722903504E-02 8.29626954460333E-02 2.37029075415389E-01 (08)
2.72606380987408E-01 -6.76328458545079E-02 -1.85816771424998E-01 (13)
-1.95109902616549E-01 1.33065658622796E-01 1.84423209211376E-01 (21)
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.31254583456158E+00 -6.84386255291836E-01 2.04888673633333E+00 (01)
1.18130479581674E+00 -2.04396204225144E+00 4.41021707855238E+00 (02)
1.66020505574683E+00 4.64106558627184E-01 3.09651409339072E+00 (03)
-6.00270154946805E-01 3.62884380689603E+00 4.84762994796921E-01 (05)
-7.48931667484204E-01 -9.95552345352399E-01 -2.84434890498467E+00 (08)
-3.27127657184889E+00 8.11594150254095E-01 2.22980125709997E+00 (13)
2.34131883139859E+00 -1.59678790347355E+00 -2.21307851053651E+00 (21)
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.00233E-02 3.75659E-03 (free atoms)
-2.45992802691149E-03 3.56397328942448E-03 -2.05180094942170E-04 (01)
-3.77765084238457E-03 -8.65142269705219E-04 9.00123522158083E-03 (02)
2.42329531441579E-03 5.21514104743865E-03 2.86393443063792E-03 (03)
4.74011993463200E-03 1.31087561364741E-03 -4.75317845072985E-03 (05)
-7.07574319588932E-04 -1.71566476292443E-03 -2.86572837939612E-03 (08)
4.57158948213322E-03 6.90033136025956E-03 2.11720346534876E-03 (13)
7.18973326300503E-03 -7.48395158300921E-03 -3.50996184332251E-03 (21)
Kinetic energy of ions (ekin) [Ha]= 1.33491605389937E+01
Total energy (etotal) [Ha]= -5.71971219713260E+02
Difference of energy with previous step (new-old):
Absolute (Ha)= 1.74233E-01
Relative = 3.04573E-04
--- Iteration: ( 7/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 7, icycle: 1, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -571.66468308111 -5.717E+02 0.000E+00 4.963E+01
ETOT 2 -571.82084831255 -1.562E-01 0.000E+00 8.303E+00
ETOT 3 -571.85308597673 -3.224E-02 0.000E+00 3.679E-01
ETOT 4 -571.85344382903 -3.579E-04 0.000E+00 3.108E-02
ETOT 5 -571.85350852109 -6.469E-05 0.000E+00 1.276E-03
ETOT 6 -571.85351434110 -5.820E-06 0.000E+00 2.903E-05
ETOT 7 -571.85351488490 -5.438E-07 0.000E+00 1.812E-06
ETOT 8 -571.85351457950 3.054E-07 0.000E+00 7.580E-08
At SCF step 8, etot is converged :
for the second time, diff in etot= 3.054E-07 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.38744265E-02 sigma(3 2)= 5.70897520E-05
sigma(2 2)= 1.40877039E-02 sigma(3 1)= -1.79303382E-04
sigma(3 3)= 1.40311146E-02 sigma(2 1)= 7.01677979E-05
--- !ResultsGS
iteration_state: {dtset: 1, itime: 7, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 12.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.0000000, ]
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.7280000E+03
convergence: {deltae: 3.054E-07, res2: 7.580E-08, residm: 0.000E+00, diffor: null, }
etotal : -5.71853515E+02
entropy : 0.00000000E+00
fermie : 7.96765915E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.38744265E-02, 7.01677979E-05, -1.79303382E-04, ]
- [ 7.01677979E-05, 1.40877039E-02, 5.70897520E-05, ]
- [ -1.79303382E-04, 5.70897520E-05, 1.40311146E-02, ]
pressure_GPa: -4.1183E+02
xred :
- [ -1.2324E-02, 1.8163E-02, -8.6836E-04, B]
- [ 2.3067E-01, 2.4559E-01, 4.4115E-02, B]
- [ 2.6260E-01, 2.6175E-02, 2.6455E-01, B]
- [ 1.9487E-02, 2.3477E-01, 2.8123E-01, B]
- [ 2.3805E-02, 6.7757E-03, 4.7626E-01, B]
- [ 2.3430E-01, 2.4095E-01, 4.9207E-01, B]
- [ 2.3712E-01, -1.9078E-02, 7.5778E-01, B]
- [ -3.3791E-03, 2.4112E-01, 7.3536E-01, B]
- [ -3.4653E-03, 5.1193E-01, 4.4455E-03, B]
- [ 2.4469E-01, 7.4280E-01, -4.2837E-03, B]
- [ 2.7523E-01, 4.9761E-01, 2.5439E-01, B]
- [ 1.9573E-02, 7.8584E-01, 2.6855E-01, B]
- [ 2.2765E-02, 5.3434E-01, 5.1069E-01, B]
- [ 2.2791E-01, 7.4305E-01, 5.1754E-01, B]
- [ 2.5516E-01, 4.9248E-01, 7.2281E-01, B]
- [ -6.8929E-03, 7.3774E-01, 7.1061E-01, B]
- [ 5.1605E-01, 5.3631E-03, 1.5612E-02, B]
- [ 7.6206E-01, 2.6771E-01, -7.1830E-03, B]
- [ 7.9581E-01, -2.3011E-02, 2.4430E-01, B]
- [ 4.5062E-01, 2.4550E-01, 2.7020E-01, B]
- [ 5.3573E-01, -3.6923E-02, 4.8191E-01, B]
- [ 7.7307E-01, 2.4100E-01, 5.0272E-01, B]
- [ 7.4881E-01, 1.6952E-03, 7.5097E-01, B]
- [ 5.0305E-01, 2.7011E-01, 7.3286E-01, B]
- [ 4.8397E-01, 4.7906E-01, -3.9698E-03, B]
- [ 7.3392E-01, 7.6845E-01, -4.0205E-02, B]
- [ 7.2207E-01, 4.8743E-01, 2.7314E-01, B]
- [ 4.9697E-01, 7.3272E-01, 2.5734E-01, B]
- [ 4.9578E-01, 5.0812E-01, 5.0390E-01, B]
- [ 7.3182E-01, 7.5512E-01, 5.1048E-01, B]
- [ 7.2033E-01, 5.1613E-01, 7.3310E-01, B]
- [ 5.0326E-01, 7.4091E-01, 7.4091E-01, B]
cartesian_forces: # hartree/bohr
- [ 6.06421978E-02, 1.82647753E-01, -1.82434236E-01, ]
- [ -2.55050044E-01, 1.99373867E-01, -1.55992744E-01, ]
- [ -2.72270497E-02, -1.03984554E-01, -2.05118655E-01, ]
- [ -2.08179907E-01, -6.68982601E-02, -1.88927436E-01, ]
- [ 1.42167419E-02, -3.23151843E-01, -2.92274990E-02, ]
- [ -1.02318716E-01, 2.19537601E-01, 3.66399073E-01, ]
- [ -1.50849910E-02, -1.85449383E-01, -5.32941791E-02, ]
- [ 1.13908451E-01, 7.69000257E-02, 1.44810206E-01, ]
- [ 1.15677653E-01, -2.01999056E-01, -1.27405193E-01, ]
- [ 7.09375322E-02, 1.60023233E-01, 1.35755898E-01, ]
- [ 8.10393899E-02, 1.95177429E-02, -6.07766067E-02, ]
- [ 7.01150963E-02, -2.83454601E-01, 2.21183733E-01, ]
- [ 1.93071877E-01, -1.17342222E-01, -1.94017546E-01, ]
- [ -1.01073326E-01, 2.90970077E-01, 1.73066535E-01, ]
- [ -1.24180006E-01, -5.93907405E-02, 4.29846732E-02, ]
- [ 3.40456070E-02, 1.33047941E-01, 4.35573105E-02, ]
- [ 2.89598644E-02, -1.48465615E-01, -1.86676296E-01, ]
- [ -1.56875469E-02, 1.81082509E-01, 2.51561939E-01, ]
- [ 4.55393028E-02, -1.98142426E-01, 1.49235912E-01, ]
- [ 1.75046359E-02, 4.59733869E-02, 1.40905945E-01, ]
- [ -2.81060031E-01, 2.01687665E-01, 3.79839968E-02, ]
- [ 2.56808072E-01, 1.91663245E-01, -1.63872668E-01, ]
- [ 1.58646516E-01, 6.88861215E-02, -1.50906053E-01, ]
- [ -2.55512081E-01, 1.93939531E-01, -1.37503586E-01, ]
- [ 1.28200095E-02, -2.28080145E-01, 2.05836297E-01, ]
- [ -3.06908171E-02, 4.00917322E-02, 6.42215098E-02, ]
- [ 1.00278297E-01, 1.06373907E-01, 2.20268295E-01, ]
- [ 1.45612333E-01, 1.29503519E-03, -8.39665524E-02, ]
- [ 1.50473525E-01, -1.52624642E-01, -3.01160914E-01, ]
- [ -1.88620015E-01, -3.04716763E-01, -9.10837816E-02, ]
- [ 1.95611842E-01, -7.09320048E-02, -2.23322959E-02, ]
- [ -2.61224414E-01, 1.31620884E-01, 1.36924919E-01, ]
force_length_stats: {min: 8.16925674E-02, max: 4.39219943E-01, mean: 2.66558588E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.37570762
2 2.00000 4.40901437
3 2.00000 4.50105187
4 2.00000 4.49233900
5 2.00000 4.54032449
6 2.00000 4.51167881
7 2.00000 4.32124411
8 2.00000 4.35929134
9 2.00000 4.24685195
10 2.00000 4.29495424
11 2.00000 4.43828466
12 2.00000 4.42341948
13 2.00000 4.46785121
14 2.00000 4.50463585
15 2.00000 4.40308884
16 2.00000 4.46823674
17 2.00000 4.29173880
18 2.00000 4.31986763
19 2.00000 4.40849829
20 2.00000 4.46720871
21 2.00000 4.40627691
22 2.00000 4.34580947
23 2.00000 4.40399877
24 2.00000 4.32914913
25 2.00000 4.34956179
26 2.00000 4.36927856
27 2.00000 4.28589689
28 2.00000 4.36953587
29 2.00000 4.46805827
30 2.00000 4.49192512
31 2.00000 4.41748341
32 2.00000 4.43832079
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.47893347743485E-01 2.17956015959883E-01 -1.04202681224436E-02 (01)
2.76809371336506E+00 2.94706336087533E+00 5.29378254363669E-01 (02)
3.15120389221666E+00 3.14100082931917E-01 3.17454873273411E+00 (03)
2.85660426946452E-01 8.13082826837420E-02 5.71511155717795E+00 (05)
-4.05489850164486E-02 2.89346087681767E+00 8.82432810440898E+00 (08)
2.73174216673627E-01 6.41202950827701E+00 6.12827316034123E+00 (13)
6.42877053707933E+00 -4.43072094927928E-01 5.78296137480849E+00 (21)
Reduced coordinates (xred)
-1.23244456452904E-02 1.81630013299902E-02 -8.68355676870300E-04 (01)
2.30674476113755E-01 2.45588613406278E-01 4.41148545303058E-02 (02)
2.62600324351388E-01 2.61750069109931E-02 2.64545727727843E-01 (03)
2.38050355788710E-02 6.77569022364517E-03 4.76259296431496E-01 (05)
-3.37908208470405E-03 2.41121739734806E-01 7.35360675367415E-01 (08)
2.27645180561356E-02 5.34335792356417E-01 5.10689430028436E-01 (13)
5.35730878089945E-01 -3.69226745773274E-02 4.81913447900708E-01 (21)
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.66399E-01 1.61942E-01 (free atoms)
6.06421977619732E-02 1.82647752948010E-01 -1.82434236408014E-01 (01)
-2.55050043717794E-01 1.99373867123729E-01 -1.55992743931426E-01 (02)
-2.72270497418631E-02 -1.03984553787430E-01 -2.05118654876157E-01 (03)
1.42167418542913E-02 -3.23151843350278E-01 -2.92274990288705E-02 (05)
1.13908450697168E-01 7.69000256949646E-02 1.44810205916669E-01 (08)
1.93071877388254E-01 -1.17342221819405E-01 -1.94017546358516E-01 (13)
-2.81060030990982E-01 2.01687664651678E-01 3.79839967756771E-02 (21)
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-7.27706373143679E-01 -2.19177303537613E+00 2.18921083689617E+00 (01)
3.06060052461353E+00 -2.39248640548475E+00 1.87191292717711E+00 (02)
3.26724596902357E-01 1.24781464544916E+00 2.46142385851389E+00 (03)
-1.70600902251496E-01 3.87782212020334E+00 3.50729988346446E-01 (05)
-1.36690140836602E+00 -9.22800308339575E-01 -1.73772247100003E+00 (08)
-2.31686252865904E+00 1.40810666183286E+00 2.32821055630219E+00 (13)
3.37272037189178E+00 -2.42025197582014E+00 -4.55807961308125E-01 (21)
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 9.97427E-03 3.75659E-03 (free atoms)
-2.41722913587737E-03 3.58139938864222E-03 -2.77548294301337E-04 (01)
-3.81165284005495E-03 -7.98661002441569E-04 8.93372047662230E-03 (02)
2.34341407093891E-03 5.23056205078412E-03 2.75291591344574E-03 (03)
4.78372216079891E-03 1.18195317669871E-03 -4.79593646917354E-03 (05)
-6.91279549424622E-04 -1.68387327307361E-03 -2.74887162906391E-03 (08)
4.70877015959396E-03 6.93366266546907E-03 2.04397737736057E-03 (13)
7.19404367678633E-03 -7.53232127100841E-03 -3.40950102016135E-03 (21)
Kinetic energy of ions (ekin) [Ha]= 1.33491605389937E+01
Total energy (etotal) [Ha]= -5.71853514579504E+02
Difference of energy with previous step (new-old):
Absolute (Ha)= 1.17705E-01
Relative = 2.05810E-04
--- Iteration: ( 8/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 8, icycle: 1, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -571.62114616281 -5.716E+02 0.000E+00 4.844E+01
ETOT 2 -571.77565273785 -1.545E-01 0.000E+00 7.983E+00
ETOT 3 -571.80743255486 -3.178E-02 0.000E+00 3.722E-01
ETOT 4 -571.80779803598 -3.655E-04 0.000E+00 3.174E-02
ETOT 5 -571.80786510954 -6.707E-05 0.000E+00 1.320E-03
ETOT 6 -571.80787137406 -6.265E-06 0.000E+00 3.415E-05
ETOT 7 -571.80787201181 -6.377E-07 0.000E+00 1.968E-06
ETOT 8 -571.80787170173 3.101E-07 0.000E+00 7.986E-08
At SCF step 8, etot is converged :
for the second time, diff in etot= 3.101E-07 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.37021949E-02 sigma(3 2)= 5.11381225E-05
sigma(2 2)= 1.39821574E-02 sigma(3 1)= -1.44732488E-04
sigma(3 3)= 1.38867460E-02 sigma(2 1)= 4.69327766E-05
--- !ResultsGS
iteration_state: {dtset: 1, itime: 8, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 12.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.0000000, ]
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.7280000E+03
convergence: {deltae: 3.101E-07, res2: 7.986E-08, residm: 0.000E+00, diffor: null, }
etotal : -5.71807872E+02
entropy : 0.00000000E+00
fermie : 7.96030913E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.37021949E-02, 4.69327766E-05, -1.44732488E-04, ]
- [ 4.69327766E-05, 1.39821574E-02, 5.11381225E-05, ]
- [ -1.44732488E-04, 5.11381225E-05, 1.38867460E-02, ]
pressure_GPa: -4.0769E+02
xred :
- [ -1.4301E-02, 2.1254E-02, -1.2144E-03, B]
- [ 2.2735E-01, 2.4504E-01, 5.1457E-02, B]
- [ 2.6452E-01, 3.0506E-02, 2.6671E-01, B]
- [ 2.2566E-02, 2.3222E-01, 2.8638E-01, B]
- [ 2.7830E-02, 7.5652E-03, 4.7222E-01, B]
- [ 2.3169E-01, 2.3962E-01, 4.9103E-01, B]
- [ 2.3500E-01, -2.2457E-02, 7.5892E-01, B]
- [ -3.8969E-03, 2.3976E-01, 7.3317E-01, B]
- [ -3.9491E-03, 5.1355E-01, 5.0464E-03, B]
- [ 2.4396E-01, 7.4174E-01, -4.8194E-03, B]
- [ 2.7963E-01, 4.9723E-01, 2.5499E-01, B]
- [ 2.2743E-02, 7.9176E-01, 2.7176E-01, B]
- [ 2.6850E-02, 5.4008E-01, 5.1228E-01, B]
- [ 2.2417E-01, 7.4223E-01, 5.2055E-01, B]
- [ 2.5587E-01, 4.9117E-01, 7.1816E-01, B]
- [ -8.0525E-03, 7.3606E-01, 7.0397E-01, B]
- [ 5.1867E-01, 6.0305E-03, 1.7961E-02, B]
- [ 7.6390E-01, 2.7072E-01, -8.0829E-03, B]
- [ 8.0352E-01, -2.7033E-02, 2.4351E-01, B]
- [ 4.4231E-01, 2.4482E-01, 2.7356E-01, B]
- [ 5.4160E-01, -4.3121E-02, 4.7911E-01, B]
- [ 7.7724E-01, 2.3970E-01, 5.0302E-01, B]
- [ 7.4876E-01, 2.0217E-03, 7.5098E-01, B]
- [ 5.0331E-01, 2.7362E-01, 7.3000E-01, B]
- [ 4.8133E-01, 4.7539E-01, -4.4377E-03, B]
- [ 7.3127E-01, 7.7157E-01, -4.6956E-02, B]
- [ 7.1735E-01, 4.8561E-01, 2.7724E-01, B]
- [ 4.9665E-01, 7.2991E-01, 2.5851E-01, B]
- [ 4.9524E-01, 5.0925E-01, 5.0424E-01, B]
- [ 7.2867E-01, 7.5558E-01, 5.1217E-01, B]
- [ 7.1530E-01, 5.1872E-01, 7.3031E-01, B]
- [ 5.0352E-01, 7.3954E-01, 7.3957E-01, B]
cartesian_forces: # hartree/bohr
- [ -2.08738966E-02, 2.34919321E-01, -1.42235614E-01, ]
- [ -2.91664995E-01, 1.69805812E-01, -4.35084608E-02, ]
- [ 5.08190162E-02, -1.91386294E-01, -9.72428313E-02, ]
- [ -1.59924305E-01, -1.48350366E-01, -9.20774342E-02, ]
- [ -9.19088020E-02, -3.17638807E-01, 4.33778576E-02, ]
- [ -1.71665948E-01, 2.38812385E-01, 4.06241163E-01, ]
- [ -1.17858811E-01, -1.72161626E-01, 4.68190908E-02, ]
- [ 1.57128659E-01, 6.35017774E-02, 4.85037860E-02, ]
- [ 1.37285592E-01, -1.40237065E-01, -1.40417981E-01, ]
- [ 3.91459585E-02, 1.61125759E-01, 1.24832689E-01, ]
- [ -1.15220948E-01, 2.32322895E-02, -4.81131943E-02, ]
- [ 6.43678117E-02, -1.37219769E-01, 2.10308121E-01, ]
- [ -5.17676923E-02, -1.44866387E-02, -1.89996031E-01, ]
- [ -3.31696860E-02, 2.57757346E-01, 2.52688649E-01, ]
- [ -1.28035109E-01, -6.12977780E-02, 1.98822425E-01, ]
- [ 1.06740079E-01, -3.86259203E-02, -1.26048316E-01, ]
- [ 8.03747604E-02, -8.06689362E-02, -1.09999080E-01, ]
- [ 7.85029887E-02, 2.37177977E-01, 2.57917790E-01, ]
- [ -5.32387749E-02, -2.43346401E-02, 1.62763019E-01, ]
- [ 1.79292699E-01, 3.54250039E-02, 1.55461352E-01, ]
- [ -1.11709983E-01, -8.87506404E-03, -4.90784162E-02, ]
- [ 1.29930660E-01, 1.75615523E-01, -1.67660840E-01, ]
- [ 1.44757485E-01, 4.94550161E-02, -1.61572473E-01, ]
- [ -2.50654703E-01, 1.67832066E-01, -1.71236573E-01, ]
- [ -1.37249931E-02, -1.48872369E-01, 2.19691266E-01, ]
- [ -3.52338356E-02, -4.62720093E-02, -8.00155288E-02, ]
- [ 3.19583353E-01, 2.87471062E-02, 3.99719520E-02, ]
- [ 1.44398583E-01, -2.09631361E-02, -1.27773845E-01, ]
- [ 1.26355944E-01, -1.42605320E-01, -3.08930687E-01, ]
- [ -1.63978851E-01, -2.79368535E-01, -1.58040420E-01, ]
- [ 3.18899733E-01, 2.84998474E-02, -4.75897139E-02, ]
- [ -2.66951989E-01, 1.01457044E-01, 9.41382795E-02, ]
force_length_stats: {min: 9.89191936E-02, max: 5.01530095E-01, mean: 2.57322295E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.38078315
2 2.00000 4.42664208
3 2.00000 4.55684194
4 2.00000 4.52705154
5 2.00000 4.58169193
6 2.00000 4.55323970
7 2.00000 4.30897948
8 2.00000 4.35236537
9 2.00000 4.23772458
10 2.00000 4.28748036
11 2.00000 4.45325497
12 2.00000 4.45442500
13 2.00000 4.49402638
14 2.00000 4.52571453
15 2.00000 4.41543270
16 2.00000 4.50686620
17 2.00000 4.28614869
18 2.00000 4.31331060
19 2.00000 4.42636879
20 2.00000 4.51764530
21 2.00000 4.41032893
22 2.00000 4.34372864
23 2.00000 4.40968241
24 2.00000 4.32396959
25 2.00000 4.33834910
26 2.00000 4.36521301
27 2.00000 4.28367443
28 2.00000 4.36983835
29 2.00000 4.49486065
30 2.00000 4.53334647
31 2.00000 4.44394445
32 2.00000 4.46028446
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.71614248979495E-01 2.55043811423007E-01 -1.45731388431987E-02 (01)
2.72821714783534E+00 2.94047889436224E+00 6.17486911302003E-01 (02)
3.17427847482740E+00 3.66071757434526E-01 3.20053254266526E+00 (03)
3.33965179202231E-01 9.07818037085467E-02 5.66663223475710E+00 (05)
-4.67627683028230E-02 2.87712990412033E+00 8.79802502515157E+00 (08)
3.22200985038542E-01 6.48098592081346E+00 6.14736828437749E+00 (13)
6.49918879917731E+00 -5.17453396022681E-01 5.74933824926081E+00 (21)
Reduced coordinates (xred)
-1.43011874149579E-02 2.12536509519172E-02 -1.21442823693323E-03 (01)
2.27351428986279E-01 2.45039907863520E-01 5.14572426085002E-02 (02)
2.64523206235617E-01 3.05059797862105E-02 2.66711045222105E-01 (03)
2.78304316001860E-02 7.56515030904556E-03 4.72219352896425E-01 (05)
-3.89689735856858E-03 2.39760825343361E-01 7.33168752095964E-01 (08)
2.68500820865451E-02 5.40082160067788E-01 5.12280690364791E-01 (13)
5.41599066598110E-01 -4.31211163352234E-02 4.79111520771734E-01 (21)
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.06241E-01 1.56822E-01 (free atoms)
-2.08738966131452E-02 2.34919321121140E-01 -1.42235614286171E-01 (01)
-2.91664995406381E-01 1.69805812378542E-01 -4.35084608276365E-02 (02)
5.08190161935535E-02 -1.91386293573969E-01 -9.72428313198121E-02 (03)
-9.19088020385585E-02 -3.17638807487874E-01 4.33778575862295E-02 (05)
1.57128659458373E-01 6.35017774091881E-02 4.85037859984618E-02 (08)
-5.17676923115775E-02 -1.44866386548578E-02 -1.89996030745477E-01 (13)
-1.11709982932126E-01 -8.87506404470844E-03 -4.90784162209182E-02 (21)
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.50486759357743E-01 -2.81903185345368E+00 1.70682737143405E+00 (01)
3.49997994487657E+00 -2.03766974854250E+00 5.22101529931638E-01 (02)
-6.09828194322642E-01 2.29663552288763E+00 1.16691397583774E+00 (03)
1.10290562446270E+00 3.81166568985449E+00 -5.20534291034754E-01 (05)
-1.88554391350048E+00 -7.62021328910258E-01 -5.82045431981541E-01 (08)
6.21212307738930E-01 1.73839663858294E-01 2.27995236894573E+00 (13)
1.34051979518551E+00 1.06500768536501E-01 5.88940994651018E-01 (21)
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 9.96097E-03 3.75659E-03 (free atoms)
-2.38453821039354E-03 3.65789037167779E-03 -3.68517406821576E-04 (01)
-3.91806520465972E-03 -7.08186059608124E-04 8.83954255717524E-03 (02)
2.31151356090442E-03 5.21711801700776E-03 2.64718243236041E-03 (03)
4.82090793581433E-03 1.02811937785781E-03 -4.83453735666808E-03 (05)
-6.49493338769083E-04 -1.65057979123200E-03 -2.66377846765849E-03 (08)
4.84767087177993E-03 6.91688218295136E-03 1.95634942031244E-03 (13)
7.10439810582272E-03 -7.48008758910431E-03 -3.36779325353294E-03 (21)
Kinetic energy of ions (ekin) [Ha]= 1.33491605389937E+01
Total energy (etotal) [Ha]= -5.71807871701730E+02
Difference of energy with previous step (new-old):
Absolute (Ha)= 4.56429E-02
Relative = 7.98189E-05
--- Iteration: ( 9/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 9, icycle: 1, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -571.53535495130 -5.715E+02 0.000E+00 4.722E+01
ETOT 2 -571.68722807907 -1.519E-01 0.000E+00 7.664E+00
ETOT 3 -571.71832941824 -3.110E-02 0.000E+00 3.709E-01
ETOT 4 -571.71869845979 -3.690E-04 0.000E+00 3.198E-02
ETOT 5 -571.71876707540 -6.862E-05 0.000E+00 1.354E-03
ETOT 6 -571.71877375365 -6.678E-06 0.000E+00 3.837E-05
ETOT 7 -571.71877446991 -7.163E-07 0.000E+00 2.146E-06
ETOT 8 -571.71877416436 3.055E-07 0.000E+00 8.133E-08
At SCF step 8, etot is converged :
for the second time, diff in etot= 3.055E-07 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.36792517E-02 sigma(3 2)= 4.04208956E-05
sigma(2 2)= 1.37089580E-02 sigma(3 1)= -1.03034039E-04
sigma(3 3)= 1.37415601E-02 sigma(2 1)= 2.54117730E-05
--- !ResultsGS
iteration_state: {dtset: 1, itime: 9, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 12.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.0000000, ]
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.7280000E+03
convergence: {deltae: 3.055E-07, res2: 8.133E-08, residm: 0.000E+00, diffor: null, }
etotal : -5.71718774E+02
entropy : 0.00000000E+00
fermie : 7.95192361E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.36792517E-02, 2.54117730E-05, -1.03034039E-04, ]
- [ 2.54117730E-05, 1.37089580E-02, 4.04208956E-05, ]
- [ -1.03034039E-04, 4.04208956E-05, 1.37415601E-02, ]
pressure_GPa: -4.0336E+02
xred :
- [ -1.6290E-02, 2.4449E-02, -1.6213E-03, B]
- [ 2.2390E-01, 2.4456E-01, 5.8794E-02, B]
- [ 2.6647E-01, 3.4764E-02, 2.6884E-01, B]
- [ 2.5583E-02, 2.2961E-01, 2.9151E-01, B]
- [ 3.1824E-02, 8.2216E-03, 4.6819E-01, B]
- [ 2.2899E-01, 2.3838E-01, 4.9016E-01, B]
- [ 2.3282E-01, -2.5915E-02, 7.6009E-01, B]
- [ -4.3491E-03, 2.3842E-01, 7.3099E-01, B]
- [ -4.3758E-03, 5.1512E-01, 5.5889E-03, B]
- [ 2.4324E-01, 7.4076E-01, -5.3031E-03, B]
- [ 2.8399E-01, 4.9685E-01, 2.5557E-01, B]
- [ 2.5946E-02, 7.9764E-01, 2.7507E-01, B]
- [ 3.0921E-02, 5.4583E-01, 5.1379E-01, B]
- [ 2.2041E-01, 7.4151E-01, 5.2367E-01, B]
- [ 2.5652E-01, 4.8983E-01, 7.1358E-01, B]
- [ -9.1691E-03, 7.3437E-01, 6.9726E-01, B]
- [ 5.2133E-01, 6.6650E-03, 2.0267E-02, B]
- [ 7.6577E-01, 2.7384E-01, -8.8753E-03, B]
- [ 8.1122E-01, -3.1073E-02, 2.4278E-01, B]
- [ 4.3406E-01, 2.4414E-01, 2.7699E-01, B]
- [ 5.4743E-01, -4.9334E-02, 4.7628E-01, B]
- [ 7.8147E-01, 2.3847E-01, 5.0326E-01, B]
- [ 7.4877E-01, 2.3698E-03, 7.5093E-01, B]
- [ 5.0346E-01, 2.7721E-01, 7.2707E-01, B]
- [ 4.7868E-01, 4.7165E-01, -4.8134E-03, B]
- [ 7.2859E-01, 7.7467E-01, -5.3753E-02, B]
- [ 7.1275E-01, 4.8379E-01, 2.8136E-01, B]
- [ 4.9640E-01, 7.2709E-01, 2.5963E-01, B]
- [ 4.9474E-01, 5.1033E-01, 5.0446E-01, B]
- [ 7.2544E-01, 7.5592E-01, 5.1379E-01, B]
- [ 7.1040E-01, 5.2131E-01, 7.2749E-01, B]
- [ 5.0366E-01, 7.3821E-01, 7.3827E-01, B]
cartesian_forces: # hartree/bohr
- [ -1.04418241E-01, 1.76724789E-01, -9.09036793E-02, ]
- [ -1.17795069E-01, 1.15674126E-01, -2.65835348E-01, ]
- [ 8.33222199E-02, -2.40084447E-01, -3.52403624E-03, ]
- [ -7.93385867E-02, -1.91343511E-01, 1.37899572E-01, ]
- [ -1.96070164E-01, -3.21740327E-01, 1.55279013E-01, ]
- [ -1.37605419E-01, 1.83422864E-01, 3.71777154E-01, ]
- [ -1.87469385E-01, -8.38797913E-02, 1.03715192E-01, ]
- [ 1.84270843E-01, 4.88792481E-02, -3.48934977E-02, ]
- [ 1.70210775E-01, -6.87443745E-02, -1.67793778E-01, ]
- [ 3.74472961E-02, 1.47000739E-01, 1.04220831E-01, ]
- [ -2.05565351E-01, 1.83234212E-02, -6.50406818E-02, ]
- [ 1.88473070E-03, -2.10493783E-04, 1.06615175E-01, ]
- [ -2.96369853E-01, 6.08993486E-02, -1.96944756E-01, ]
- [ 1.16727111E-01, 2.40512785E-01, 2.37929148E-01, ]
- [ -1.28742825E-01, -8.22977681E-02, 2.12462691E-01, ]
- [ 1.90342996E-01, -1.39240888E-01, 8.29369300E-03, ]
- [ 1.14861578E-01, -1.61783823E-02, -3.03746556E-02, ]
- [ 1.26199416E-01, 1.75042366E-01, 2.79901488E-01, ]
- [ -2.94632332E-01, 2.06825913E-01, 1.65579504E-01, ]
- [ 1.55804376E-01, 1.12767702E-01, 2.40319439E-02, ]
- [ 5.98798389E-02, -1.12819984E-01, -5.34067577E-02, ]
- [ -2.32527652E-02, 1.33856426E-01, -1.53519078E-01, ]
- [ 1.07239033E-01, 5.05860474E-03, -1.73053081E-01, ]
- [ -2.23266331E-01, 5.27511548E-02, -1.11638736E-01, ]
- [ 1.92517069E-03, 1.27771990E-02, 2.01761705E-01, ]
- [ -1.57363397E-02, -1.68753135E-01, 6.20819743E-02, ]
- [ 3.68593043E-01, -9.55485399E-03, -1.62363063E-01, ]
- [ 1.61742588E-01, 1.12676920E-02, -1.59596669E-01, ]
- [ 1.10850585E-01, -1.59810920E-01, -3.11884284E-01, ]
- [ 1.69845836E-02, -2.83764610E-01, -1.98189559E-01, ]
- [ 2.31807872E-01, 1.14921032E-01, -4.44358025E-02, ]
- [ -2.29831397E-01, 6.17180727E-02, 5.18483784E-02, ]
force_length_stats: {min: 1.06632040E-01, max: 4.36803675E-01, mean: 2.61870308E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.38322812
2 2.00000 4.45193104
3 2.00000 4.61284443
4 2.00000 4.57646511
5 2.00000 4.62826700
6 2.00000 4.58406998
7 2.00000 4.30258176
8 2.00000 4.35706272
9 2.00000 4.22822686
10 2.00000 4.28199781
11 2.00000 4.46868739
12 2.00000 4.47226236
13 2.00000 4.56001138
14 2.00000 4.57863905
15 2.00000 4.43850991
16 2.00000 4.53995122
17 2.00000 4.27661026
18 2.00000 4.29078902
19 2.00000 4.44872877
20 2.00000 4.55001445
21 2.00000 4.42638473
22 2.00000 4.34578034
23 2.00000 4.41727507
24 2.00000 4.32942988
25 2.00000 4.33932401
26 2.00000 4.37727436
27 2.00000 4.29374537
28 2.00000 4.37810186
29 2.00000 4.52744882
30 2.00000 4.55867277
31 2.00000 4.46851431
32 2.00000 4.47964315
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.95483258564946E-01 2.93390486564116E-01 -1.94557359433921E-02 (01)
2.68678856537390E+00 2.93474511593369E+00 7.05530976610894E-01 (02)
3.19765209767181E+00 4.17163695952753E-01 3.22606861079663E+00 (03)
3.81888892857928E-01 9.86589810610111E-02 5.61828717243697E+00 (05)
-5.21895876779220E-02 2.86109244757685E+00 8.77192159553259E+00 (08)
3.71051856360967E-01 6.54999114135709E+00 6.16553238568406E+00 (13)
6.56916470635396E+00 -5.92011777357568E-01 5.71540620235255E+00 (21)
Reduced coordinates (xred)
-1.62902715470788E-02 2.44492072136763E-02 -1.62131132861601E-03 (01)
2.23899047114491E-01 2.44562092994474E-01 5.87942480509078E-02 (02)
2.66471008139318E-01 3.47636413293961E-02 2.68839050899719E-01 (03)
3.18240744048273E-02 8.22158175508426E-03 4.68190597703081E-01 (05)
-4.34913230649350E-03 2.38424370631404E-01 7.30993466294383E-01 (08)
3.09209880300806E-02 5.45832595113091E-01 5.13794365473672E-01 (13)
5.47430392196163E-01 -4.93343147797973E-02 4.76283850196045E-01 (21)
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.71777E-01 1.59141E-01 (free atoms)
-1.04418240912337E-01 1.76724789382931E-01 -9.09036793403275E-02 (01)
-1.17795068651921E-01 1.15674126215090E-01 -2.65835348006921E-01 (02)
8.33222198640361E-02 -2.40084446714080E-01 -3.52403624371101E-03 (03)
-1.96070163931775E-01 -3.21740327106710E-01 1.55279013272681E-01 (05)
1.84270842835503E-01 4.88792481159137E-02 -3.48934976799856E-02 (08)
-2.96369852646268E-01 6.08993486465753E-02 -1.96944756019225E-01 (13)
5.98798389200037E-02 -1.12819984124957E-01 -5.34067576828938E-02 (21)
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.25301889094804E+00 -2.12069747259517E+00 1.09084415208393E+00 (01)
1.41354082382305E+00 -1.38808951458108E+00 3.19002417608305E+00 (02)
-9.99866638368433E-01 2.88101336056896E+00 4.22884349245321E-02 (03)
2.35284196718130E+00 3.86088392528052E+00 -1.86334815927217E+00 (05)
-2.21125011402604E+00 -5.86550977390964E-01 4.18721972159827E-01 (08)
3.55643823175521E+00 -7.30792183758904E-01 2.36333707223071E+00 (13)
-7.18558067040045E-01 1.35383980949949E+00 6.40881092194725E-01 (21)
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 9.93273E-03 3.75659E-03 (free atoms)
-2.37962479006250E-03 3.77190570228614E-03 -4.51782379144065E-04 (01)
-4.06544942327587E-03 -6.15965407496205E-04 8.80812810694382E-03 (02)
2.32253299680780E-03 5.15348716960088E-03 2.57614730371096E-03 (03)
4.81169972539188E-03 8.67618621623889E-04 -4.84149185653064E-03 (05)
-5.82079993881262E-04 -1.61851810983774E-03 -2.62047581454593E-03 (08)
4.89415845992060E-03 6.89846477774210E-03 1.86308566564327E-03 (13)
7.02010924849659E-03 -7.44739497450948E-03 -3.37793990804523E-03 (21)
Kinetic energy of ions (ekin) [Ha]= 1.33491605389937E+01
Total energy (etotal) [Ha]= -5.71718774164359E+02
Difference of energy with previous step (new-old):
Absolute (Ha)= 8.90975E-02
Relative = 1.55829E-04
--- Iteration: (10/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 10, icycle: 1, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -571.33894606993 -5.713E+02 0.000E+00 4.626E+01
ETOT 2 -571.48753278982 -1.486E-01 0.000E+00 7.381E+00
ETOT 3 -571.51783466928 -3.030E-02 0.000E+00 3.649E-01
ETOT 4 -571.51820360520 -3.689E-04 0.000E+00 3.192E-02
ETOT 5 -571.51827327156 -6.967E-05 0.000E+00 1.367E-03
ETOT 6 -571.51828025489 -6.983E-06 0.000E+00 4.185E-05
ETOT 7 -571.51828103395 -7.791E-07 0.000E+00 2.355E-06
ETOT 8 -571.51828074573 2.882E-07 0.000E+00 8.117E-08
At SCF step 8, etot is converged :
for the second time, diff in etot= 2.882E-07 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.35937018E-02 sigma(3 2)= 2.06172175E-05
sigma(2 2)= 1.34434890E-02 sigma(3 1)= -9.72573495E-05
sigma(3 3)= 1.37360956E-02 sigma(2 1)= 2.38364158E-05
--- !ResultsGS
iteration_state: {dtset: 1, itime: 10, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 12.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.0000000, ]
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.7280000E+03
convergence: {deltae: 2.882E-07, res2: 8.117E-08, residm: 0.000E+00, diffor: null, }
etotal : -5.71518281E+02
entropy : 0.00000000E+00
fermie : 7.94249774E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.35937018E-02, 2.38364158E-05, -9.72573495E-05, ]
- [ 2.38364158E-05, 1.34434890E-02, 2.06172175E-05, ]
- [ -9.72573495E-05, 2.06172175E-05, 1.37360956E-02, ]
pressure_GPa: -3.9986E+02
xred :
- [ -1.8334E-02, 2.7737E-02, -2.0689E-03, B]
- [ 2.2038E-01, 2.4413E-01, 6.6058E-02, B]
- [ 2.6846E-01, 3.8942E-02, 2.7098E-01, B]
- [ 2.8582E-02, 2.2690E-01, 2.9672E-01, B]
- [ 3.5756E-02, 8.7451E-03, 4.6421E-01, B]
- [ 2.2623E-01, 2.3721E-01, 4.8944E-01, B]
- [ 2.3055E-01, -2.9428E-02, 7.6131E-01, B]
- [ -4.7257E-03, 2.3710E-01, 7.2879E-01, B]
- [ -4.7326E-03, 5.1666E-01, 6.0631E-03, B]
- [ 2.4254E-01, 7.3983E-01, -5.7453E-03, B]
- [ 2.8828E-01, 4.9649E-01, 2.5613E-01, B]
- [ 2.9166E-02, 8.0354E-01, 2.7844E-01, B]
- [ 3.4888E-02, 5.5164E-01, 5.1523E-01, B]
- [ 2.1668E-01, 7.4089E-01, 5.2692E-01, B]
- [ 2.5713E-01, 4.8844E-01, 7.0907E-01, B]
- [ -1.0211E-02, 7.3261E-01, 6.9052E-01, B]
- [ 5.2406E-01, 7.2960E-03, 2.2573E-02, B]
- [ 7.6771E-01, 2.7705E-01, -9.5532E-03, B]
- [ 8.1883E-01, -3.5046E-02, 2.4213E-01, B]
- [ 4.2584E-01, 2.4352E-01, 2.8045E-01, B]
- [ 5.5332E-01, -5.5629E-02, 4.7342E-01, B]
- [ 7.8571E-01, 2.3729E-01, 5.0343E-01, B]
- [ 7.4882E-01, 2.7219E-03, 7.5081E-01, B]
- [ 5.0352E-01, 2.8083E-01, 7.2407E-01, B]
- [ 4.7601E-01, 4.6790E-01, -5.1056E-03, B]
- [ 7.2589E-01, 7.7772E-01, -6.0561E-02, B]
- [ 7.0828E-01, 4.8196E-01, 2.8544E-01, B]
- [ 4.9621E-01, 7.2426E-01, 2.6069E-01, B]
- [ 4.9429E-01, 5.1134E-01, 5.0454E-01, B]
- [ 7.2220E-01, 7.5614E-01, 5.1533E-01, B]
- [ 7.0556E-01, 5.2398E-01, 7.2464E-01, B]
- [ 5.0371E-01, 7.3690E-01, 7.3699E-01, B]
cartesian_forces: # hartree/bohr
- [ -1.84815869E-01, 2.91903763E-02, -5.95199728E-02, ]
- [ 1.63547544E-01, 1.00122561E-01, -3.07157233E-01, ]
- [ 6.73881509E-02, -2.09837388E-01, 1.39379753E-02, ]
- [ -7.46002493E-02, -1.37990045E-01, 2.51960216E-01, ]
- [ -2.08446123E-01, -3.15866074E-01, 2.35719567E-01, ]
- [ -7.20503571E-03, 8.14406467E-02, 2.90743775E-01, ]
- [ -2.03693023E-01, 6.62880933E-02, 1.02883079E-01, ]
- [ 1.66668103E-01, 4.07371367E-02, -8.22462316E-02, ]
- [ 1.98082748E-01, 2.06395825E-02, -2.05924683E-01, ]
- [ 4.78242821E-02, 1.33576759E-01, 7.89050317E-02, ]
- [ -1.57774268E-01, 2.22542894E-02, -1.14872818E-01, ]
- [ -4.74638763E-02, -1.00442469E-01, -2.48184252E-02, ]
- [ -4.08289277E-01, -9.34134834E-02, -2.07483394E-01, ]
- [ 2.54561304E-01, 2.60730409E-01, 1.11833181E-01, ]
- [ -1.52038897E-01, -1.16017682E-01, 9.47725641E-02, ]
- [ 2.44305392E-01, -1.53427030E-01, 3.34241698E-01, ]
- [ 9.62665690E-02, 3.44479483E-02, 1.52586919E-02, ]
- [ 1.11047990E-01, 3.45830751E-02, 2.90977201E-01, ]
- [ -1.53971131E-01, 3.47919046E-01, 1.19556994E-01, ]
- [ -9.88494835E-02, 2.08946706E-01, -1.43585132E-01, ]
- [ -1.22129034E-02, 1.24228061E-01, -8.36731904E-04, ]
- [ -1.14900694E-01, 7.94839610E-02, -1.44184394E-01, ]
- [ 4.97901185E-02, -4.20383015E-02, -1.93455673E-01, ]
- [ -1.89011253E-01, -9.50215663E-02, 6.84585732E-03, ]
- [ 5.29136536E-02, 1.60334422E-01, 1.64028412E-01, ]
- [ 2.94855055E-03, -2.71829090E-01, 2.49614775E-01, ]
- [ 1.90128341E-01, -4.54980643E-02, -2.30711780E-01, ]
- [ 1.68567964E-01, 1.13085026E-01, -1.60082618E-01, ]
- [ 1.03720221E-01, -1.79336809E-01, -3.25049938E-01, ]
- [ 2.41966170E-01, -2.80028308E-01, -1.84616169E-01, ]
- [ 3.77631782E-02, 1.49113816E-01, 9.62825521E-03, ]
- [ -1.84218197E-01, 3.36243925E-02, 1.36379175E-02, ]
force_length_stats: {min: 1.03376695E-01, max: 4.67413705E-01, mean: 2.70307354E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.37730985
2 2.00000 4.46308244
3 2.00000 4.67405382
4 2.00000 4.61792016
5 2.00000 4.70388530
6 2.00000 4.62329980
7 2.00000 4.29768608
8 2.00000 4.36869908
9 2.00000 4.21805074
10 2.00000 4.27794788
11 2.00000 4.48199271
12 2.00000 4.53395923
13 2.00000 4.61343452
14 2.00000 4.61940811
15 2.00000 4.45884164
16 2.00000 4.58682256
17 2.00000 4.26532546
18 2.00000 4.27944926
19 2.00000 4.49900578
20 2.00000 4.61182362
21 2.00000 4.47105566
22 2.00000 4.36338214
23 2.00000 4.42515182
24 2.00000 4.33527268
25 2.00000 4.34334570
26 2.00000 4.39222021
27 2.00000 4.31399669
28 2.00000 4.39195902
29 2.00000 4.56397788
30 2.00000 4.59911999
31 2.00000 4.46731667
32 2.00000 4.50303622
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.20012102173526E-01 3.32842863169376E-01 -2.48271301091956E-02 (01)
2.64453749895786E+00 2.92956897076437E+00 7.92696825335458E-01 (02)
3.22157555471674E+00 4.67309373792162E-01 3.25172431028656E+00 (03)
4.29073212386842E-01 1.04941658817530E-01 5.57047169942541E+00 (05)
-5.67081175038279E-02 2.84521728377242E+00 8.74550001953840E+00 (08)
4.18658028659942E-01 6.61967792798778E+00 6.18279233050215E+00 (13)
6.63982222162178E+00 -6.67545798261277E-01 5.68101964615251E+00 (21)
Reduced coordinates (xred)
-1.83343418477938E-02 2.77369052641146E-02 -2.06892750909963E-03 (01)
2.20378124913155E-01 2.44130747563697E-01 6.60580687779549E-02 (02)
2.68464629559729E-01 3.89424478160135E-02 2.70977025857213E-01 (03)
3.57561010322368E-02 8.74513823479420E-03 4.64205974952117E-01 (05)
-4.72567645865233E-03 2.37101440314369E-01 7.28791668294866E-01 (08)
3.48881690549952E-02 5.51639827332315E-01 5.15232694208513E-01 (13)
5.53318518468482E-01 -5.56288165217731E-02 4.73418303846043E-01 (21)
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.08289E-01 1.66655E-01 (free atoms)
-1.84815869182181E-01 2.91903762894032E-02 -5.95199728047114E-02 (01)
1.63547544031632E-01 1.00122561373927E-01 -3.07157232791740E-01 (02)
6.73881509004079E-02 -2.09837387513875E-01 1.39379752705042E-02 (03)
-2.08446123195763E-01 -3.15866073971551E-01 2.35719567483837E-01 (05)
1.66668102567786E-01 4.07371367094896E-02 -8.22462315655029E-02 (08)
-4.08289277111244E-01 -9.34134834208369E-02 -2.07483393598376E-01 (13)
-1.22129034163283E-02 1.24228060714103E-01 -8.36731903681188E-04 (21)
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.21779043018617E+00 -3.50284515472838E-01 7.14239673656536E-01 (01)
-1.96257052837959E+00 -1.20147073648713E+00 3.68588679350088E+00 (02)
-8.08657810804894E-01 2.51804865016650E+00 -1.67255703246050E-01 (03)
2.50135347834916E+00 3.79039288765861E+00 -2.82863480980605E+00 (05)
-2.00001723081343E+00 -4.88845640513875E-01 9.86954778786034E-01 (08)
4.89947132533493E+00 1.12096180105004E+00 2.48980072318051E+00 (13)
1.46554840995940E-01 -1.49073672856923E+00 1.00407828441743E-02 (21)
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 9.88305E-03 3.75659E-03 (free atoms)
-2.41997939278823E-03 3.89008898609143E-03 -5.12694501414531E-04 (01)
-4.18415378562361E-03 -5.45563169772893E-04 8.76102909305171E-03 (02)
2.36494513433122E-03 5.06221848557693E-03 2.55971895787350E-03 (03)
4.75570883731862E-03 7.08138178519880E-04 -4.80832270453249E-03 (05)
-4.97355387391294E-04 -1.59572832576469E-03 -2.62637113566523E-03 (08)
4.82319694689234E-03 6.93493012006410E-03 1.77135894418248E-03 (13)
7.03200613748317E-03 -7.50496099264903E-03 -3.41608461663904E-03 (21)
Kinetic energy of ions (ekin) [Ha]= 1.33491605389937E+01
Total energy (etotal) [Ha]= -5.71518280745726E+02
Difference of energy with previous step (new-old):
Absolute (Ha)= 2.00493E-01
Relative = 3.50747E-04
================================================================================
----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
-0.018334341848 0.027736905264 -0.002068927509
0.220378124913 0.244130747564 0.066058068778
0.268464629560 0.038942447816 0.270977025857
0.028581620025 0.226895563067 0.296717128587
0.035756101032 0.008745138235 0.464205974952
0.226228200512 0.237211290396 0.489436896182
0.230547853708 -0.029428020695 0.761309988920
-0.004725676459 0.237101440314 0.728791668295
-0.004732556274 0.516664536534 0.006063120325
0.242538729939 0.739826790997 -0.005745250757
0.288284599206 0.496486794153 0.256128991372
0.029166426072 0.803542540574 0.278435596115
0.034888169055 0.551639827332 0.515232694209
0.216676657729 0.740885370481 0.526915304029
0.257130810985 0.488443137798 0.709066190950
-0.010210920784 0.732605876436 0.690523354501
0.524055562625 0.007295975689 0.022573149910
0.767708062348 0.277045068041 -0.009553223958
0.818832634693 -0.035046361090 0.242126404400
0.425839705168 0.243516325295 0.280446197763
0.553318518468 -0.055628816522 0.473418303846
0.785707827849 0.237290909372 0.503429852219
0.748824665872 0.002721872863 0.750807612460
0.503520219395 0.280831925244 0.724065778329
0.476013628637 0.467896318339 -0.005105626833
0.725889308643 0.777723328258 -0.060560745272
0.708278636821 0.481964168792 0.285435871707
0.496207723435 0.724256357283 0.260688958358
0.494292721349 0.511337002952 0.504540887975
0.722202908971 0.756141444216 0.515332619819
0.705564518159 0.523976494752 0.724635922688
0.503706935490 0.736901842738 0.736991894615
rms dE/dt= 2.0059E+00; max dE/dt= 5.0851E+00; dE/dt below (all hartree)
1 2.403409715413 -0.534363845185 0.649274472435
2 -1.776951243153 -1.385550066200 3.620921592280
3 -0.623038525578 2.333969320454 -0.232220904467
4 1.080822276413 1.471801206948 -3.088487790530
5 2.686972763576 3.606313557946 -2.893600011027
6 0.272079713694 -1.161367089676 -3.553890499525
7 2.629935565627 -0.979536449104 -1.299562151403
8 -1.814397945587 -0.672924970226 0.921989577565
9 -2.191373693002 -0.431754320020 2.406130996397
10 -0.388272100123 -1.787000443243 -1.011825581045
11 2.078910500493 -0.451130802455 1.313508610110
12 0.755185800964 1.021230300029 0.232855901440
13 5.085090610562 0.936882471338 2.424835521959
14 -2.869116358482 -3.312844238369 -1.406963377715
15 2.010086052996 1.208132853083 -1.202235970218
16 -2.746045419806 1.657045026187 -4.075865576427
17 -0.969579542735 -0.597454709670 -0.248069504027
18 -1.146956589884 -0.599076230331 -3.556691618973
19 2.033272856622 -4.359107886293 -1.499649131224
20 1.371813087626 -2.691439804047 1.658056379785
21 0.332174126223 -1.674816058282 -0.054924418377
22 1.564427608021 -1.137886862120 1.665247527998
23 -0.411862136724 0.320380287851 2.256502870410
24 2.453754315556 0.956179465909 -0.147115489052
25 -0.449344557878 -2.108092391016 -2.033306143864
26 0.150236678675 3.077869745867 -3.060342505741
27 -2.095920804267 0.361897442187 2.703576155149
28 -1.837196286032 -1.541099646095 1.856026214826
29 -1.059023372614 1.967962381081 3.835634057961
30 -2.717974760307 3.176260363976 2.150428831723
31 -0.267538852911 -1.973445121639 -0.180504263735
32 2.396237643875 -0.587572039683 -0.228620211765
cartesian coordinates (angstrom) at end:
1 -0.11642539008420 0.17613285723107 -0.01313795140848
2 1.39942897171010 1.55026113032097 0.41947709328917
3 1.70478435930679 0.24728946997128 1.72073839362168
4 0.18149690281921 1.44081552846328 1.88419130215506
5 0.22705576481161 0.05553273407786 2.94776666443153
6 1.43657769181411 1.50632170197458 3.10798620603215
7 1.46400803606121 -0.18687165414912 4.83441473770327
8 -0.03000864332507 1.50562414005871 4.62791928806312
9 -0.03005233102371 3.28088516664804 0.03850158106528
10 1.54015161700690 4.69799371319971 -0.03648306909883
11 1.83064367384894 3.15275394998280 1.62645149632107
12 0.18521049520126 5.10259678324942 1.76810125828845
13 0.22154428696006 3.50298268769741 3.27179278674679
14 1.37592418684623 4.70471582683756 3.34597883699325
15 1.63281317759151 3.10167571457833 4.50266001159179
16 -0.06484063869205 4.65213999226999 4.38491065441065
17 3.32781911730848 0.04633036859165 0.14334235750409
18 4.87504331334282 1.75927122911311 -0.06066418064701
19 5.19969081515371 -0.22254882639528 1.53753329767516
20 2.70413599785354 1.54635947118995 1.78086883310275
21 3.51364258877167 -0.35325002212989 3.00626611829594
22 4.98934410130081 1.50682729254251 3.19684324701840
23 4.75513135691600 0.01728423700790 4.76772331859729
24 3.19741709001920 1.78331825140396 4.59790928894191
25 3.02274675903485 2.97120081177541 -0.03242137626576
26 4.60948893711493 4.93864151883727 -0.38456839359505
27 4.49765894324007 3.06053344178063 1.81255389385890
28 3.15098181561613 4.59911948941012 1.65540786352970
29 3.13882131011974 3.24705465445151 3.20389846461490
30 4.58607983285627 4.80159382499344 3.27242732701324
31 4.48042394639560 3.32731702631507 4.60152977774212
32 3.19860276084076 4.67941992174045 4.67999176255134
cartesian forces (hartree/bohr) at end:
1 -0.18481586918218 0.02919037628940 -0.05951997280471
2 0.16354754403163 0.10012256137393 -0.30715723279174
3 0.06738815090041 -0.20983738751387 0.01393797527050
4 -0.07460024926556 -0.13799004472170 0.25196021577574
5 -0.20844612319576 -0.31586607397155 0.23571956748384
6 -0.00720503570558 0.08144064666361 0.29074377485864
7 -0.20369302336668 0.06628809328262 0.10288307918182
8 0.16666810256779 0.04073713670949 -0.08224623156550
9 0.19808274818572 0.02063958252564 -0.20592468313482
10 0.04782428211246 0.13357675946085 0.07890503165197
11 -0.15777426793888 0.02225428939523 -0.11487281761094
12 -0.04746387631143 -0.10044246914514 -0.02481842522178
13 -0.40828927711124 -0.09341348342084 -0.20748339359838
14 0.25456130364242 0.26073040905473 0.11183318137444
15 -0.15203889731409 -0.11601768189962 0.09477256408308
16 0.24430539208609 -0.15342702965827 0.33424169793378
17 0.09626656899677 0.03444794832983 0.01525869190048
18 0.11104798959255 0.03458307505154 0.29097720147931
19 -0.15397113094960 0.34791904638172 0.11955699416692
20 -0.09884948353327 0.20894670619452 -0.14358513175049
21 -0.01221290341633 0.12422806071410 -0.00083673190368
22 -0.11490069356624 0.07948396103399 -0.14418439410157
23 0.04979011849588 -0.04203830146359 -0.19345567263591
24 -0.18901125252748 -0.09502156630179 0.00684585731926
25 0.05291365359206 0.16033442177527 0.16402841188694
26 0.00294855054596 -0.27182908963161 0.24961477537666
27 0.19012834079111 -0.04549806432498 -0.23071177969750
28 0.16856796427154 0.11308502636521 -0.16008261800395
29 0.10372022148673 -0.17933680923279 -0.32504993826517
30 0.24196617046114 -0.28002830780736 -0.18461616941199
31 0.03776317817814 0.14911381599392 0.00962825520946
32 -0.18421819655405 0.03362439249751 0.01363791754531
frms,max,avg= 1.6665513E-01 4.0828928E-01 -1.547E-02 1.534E-02 5.414E-03 h/b
cartesian forces (eV/Angstrom) at end:
1 -9.50361330401204 1.50102937415851 -3.06063980276336
2 8.40995214412773 5.14850867793748 -15.79465863456570
3 3.46523775400794 -10.79027140082979 0.71671944513153
4 -3.83609873188945 -7.09573279957727 12.95631413754644
5 -10.71872971914676 -16.24248521604498 12.12118649479773
6 -0.37049780135470 4.18784607915170 14.95064476352717
7 -10.47431551937673 3.40867052167096 5.29046019909819
8 8.57041770236886 2.09478761814567 -4.22927091688363
9 10.18582359449537 1.06132991689454 -10.58907206899767
10 2.45922325690957 6.86879256600822 4.05745952379203
11 -8.11307837606026 1.14436147557952 -5.90699728625859
12 -2.44069044703422 -5.16495899556423 -1.27621463008566
13 -20.99507700832209 -4.80351404747210 -10.66922417695291
14 13.09006744219559 13.40729557054713 5.75069291962409
15 -7.81815378536144 -5.96586857005743 4.87340077916919
16 12.56268731005207 -7.88953441448297 17.18739771262714
17 4.95022559425066 1.77138457585902 0.78463341913738
18 5.71031673819748 1.77833307068156 14.96264804196551
19 -7.91751322546867 17.89071518881947 6.14786730912367
20 -5.08304438876640 10.74447072974197 -7.38344371833762
21 -0.62801269123497 6.38806318828810 -0.04302648082604
22 -5.90843072539375 4.08722926705812 -7.41425902482337
23 2.56031061964375 -2.16169619435450 -9.94788982317822
24 -9.71934857150961 -4.88620498699468 0.35202810767607
25 2.72092923874253 8.24472676841666 8.43467936137027
26 0.15162055249993 -13.97801262452136 12.83570675313148
27 9.77679155479308 -2.33960433884299 -11.86367571479565
28 8.66811251095558 5.81506537184613 -8.23177849897586
29 5.33350778360216 -9.22186873706070 -16.71473846610036
30 12.44239970783309 -14.39963333968172 -9.49334432980988
31 1.94186053461558 7.66774006887289 0.49510474781154
32 -9.47287974435986 1.72903563580709 0.70128985782510
frms,max,avg= 8.5697507E+00 2.0995077E+01 -7.954E-01 7.888E-01 2.784E-01 e/A
length scales= 12.000000000000 12.000000000000 12.000000000000 bohr
= 6.350126503080 6.350126503080 6.350126503080 angstroms
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 10, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.14254673111350E+02
hartree : 1.31398648722811E+02
xc : 0.00000000000000E+00
Ewald energy : -2.90592268104263E+02
psp_core : -8.21448820821781E-01
local_psp : -8.25757885654802E+02
non_local_psp : 0.00000000000000E+00
total_energy : -5.71518280745726E+02
total_energy_eV : -1.55518033203792E+04
band_energy : 0.00000000000000E+00
...
rms coord change= 2.8153E-02 atom, delta coord (reduced):
1 -0.018431277096 0.027671315401 -0.002224393923
2 -0.029494674412 -0.005848897183 0.066085081108
3 0.018467049403 0.038777755998 0.021033916518
4 0.028635687267 -0.022963513683 0.046608651185
5 0.035758591049 0.008742499864 -0.035790196473
6 -0.023815061210 -0.012824077293 -0.010584219474
7 -0.019520583707 -0.029528140381 0.011275112675
8 -0.004854551893 -0.012698240992 -0.021367537225
9 -0.004764150944 0.016407265554 0.006086244072
10 -0.007419309896 -0.010162241419 -0.005663405628
11 0.038263672577 -0.003431627628 0.005863631398
12 0.029179068940 0.053567649585 0.028420165006
13 0.035053634136 0.051674129221 0.015202690456
14 -0.033219370408 -0.009123591214 0.026926446280
15 0.007089589718 -0.011571694174 -0.040884882553
16 -0.010111336991 -0.017243284188 -0.059332360750
17 0.024036320610 0.007304181067 0.022494343230
18 0.017621754351 0.027239729205 -0.009605997464
19 0.068785121411 -0.035131864466 -0.008091011028
20 -0.074175023378 -0.006572431177 0.030416103867
21 0.053164586421 -0.055504695380 -0.026588163566
22 0.035768818302 -0.012720925598 0.003335111471
23 -0.001098423835 0.002508374533 0.000805827848
24 0.003529831747 0.030744878555 -0.025935729855
25 -0.024057706804 -0.031962970044 -0.005187598317
26 -0.024175881404 0.027758020438 -0.060437019726
27 -0.041646964250 -0.018033331261 0.035373140906
28 -0.003816782982 -0.025566695696 0.010611681574
29 -0.005659499347 0.011375989784 0.004540898173
30 -0.028011068509 0.006195281104 0.015230091616
31 -0.044592561657 0.024078866862 -0.025409538391
32 0.003510502792 -0.013157715397 -0.013207083010
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.35937018E-02 sigma(3 2)= 2.06172175E-05
sigma(2 2)= 1.34434890E-02 sigma(3 1)= -9.72573495E-05
sigma(3 3)= 1.37360956E-02 sigma(2 1)= 2.38364158E-05
-Cartesian components of stress tensor (GPa) [Pressure= -3.9986E+02 GPa]
- sigma(1 1)= 3.99940449E+02 sigma(3 2)= 6.06579380E-01
- sigma(2 2)= 3.95521036E+02 sigma(3 1)= -2.86140953E+00
- sigma(3 3)= 4.04129818E+02 sigma(2 1)= 7.01291447E-01
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.2000000000E+01 1.2000000000E+01 1.2000000000E+01 Bohr
amu 1.08110000E+01
dielng 5.00000000E-01 Bohr
diemac 5.00000000E+00
diemix 5.00000000E-01
dtion 1.00000000E+01
ecut 1.00000000E+01 Hartree
etotal -5.7151828075E+02
fcart -1.8481586918E-01 2.9190376289E-02 -5.9519972805E-02
1.6354754403E-01 1.0012256137E-01 -3.0715723279E-01
6.7388150900E-02 -2.0983738751E-01 1.3937975271E-02
-7.4600249266E-02 -1.3799004472E-01 2.5196021578E-01
-2.0844612320E-01 -3.1586607397E-01 2.3571956748E-01
-7.2050357056E-03 8.1440646664E-02 2.9074377486E-01
-2.0369302337E-01 6.6288093283E-02 1.0288307918E-01
1.6666810257E-01 4.0737136709E-02 -8.2246231566E-02
1.9808274819E-01 2.0639582526E-02 -2.0592468313E-01
4.7824282112E-02 1.3357675946E-01 7.8905031652E-02
-1.5777426794E-01 2.2254289395E-02 -1.1487281761E-01
-4.7463876311E-02 -1.0044246915E-01 -2.4818425222E-02
-4.0828927711E-01 -9.3413483421E-02 -2.0748339360E-01
2.5456130364E-01 2.6073040905E-01 1.1183318137E-01
-1.5203889731E-01 -1.1601768190E-01 9.4772564083E-02
2.4430539209E-01 -1.5342702966E-01 3.3424169793E-01
9.6266568997E-02 3.4447948330E-02 1.5258691900E-02
1.1104798959E-01 3.4583075052E-02 2.9097720148E-01
-1.5397113095E-01 3.4791904638E-01 1.1955699417E-01
-9.8849483533E-02 2.0894670619E-01 -1.4358513175E-01
-1.2212903416E-02 1.2422806071E-01 -8.3673190368E-04
-1.1490069357E-01 7.9483961034E-02 -1.4418439410E-01
4.9790118496E-02 -4.2038301464E-02 -1.9345567264E-01
-1.8901125253E-01 -9.5021566302E-02 6.8458573193E-03
5.2913653592E-02 1.6033442178E-01 1.6402841189E-01
2.9485505460E-03 -2.7182908963E-01 2.4961477538E-01
1.9012834079E-01 -4.5498064325E-02 -2.3071177970E-01
1.6856796427E-01 1.1308502637E-01 -1.6008261800E-01
1.0372022149E-01 -1.7933680923E-01 -3.2504993827E-01
2.4196617046E-01 -2.8002830781E-01 -1.8461616941E-01
3.7763178178E-02 1.4911381599E-01 9.6282552095E-03
-1.8421819655E-01 3.3624392498E-02 1.3637917545E-02
- fftalg 512
ionmov 12
istwfk 2
ixc 0
kptopt 0
P mkmem 1
natom 32
nband 1
ngfft 36 36 36
nkpt 1
nstep 50
nsym 1
ntime 10
ntypat 1
occ 160.000000
occopt 0
prtatlist 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 1 2 3 5 8 13 21
spgroup 1
strten 1.3593701836E-02 1.3443489044E-02 1.3736095626E-02
2.0617217550E-05 -9.7257349537E-05 2.3836415799E-05
tfkinfunc 1
timopt -1
toldfe 1.00000000E-06 Hartree
tphysel 2.57245160E-02 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 -2.4199793928E-03 3.8900889861E-03 -5.1269450141E-04
-4.1841537856E-03 -5.4556316977E-04 8.7610290931E-03
2.3649451343E-03 5.0622184856E-03 2.5597189579E-03
3.6095080881E-03 -3.1967088815E-03 6.2011295138E-03
4.7557088373E-03 7.0813817852E-04 -4.8083227045E-03
-3.2762382926E-03 -1.4433911424E-03 -9.5468528268E-04
-2.6704989027E-03 -4.1827510296E-03 1.4326431334E-03
-4.9735538739E-04 -1.5957283258E-03 -2.6263711357E-03
-4.7013140097E-04 1.8664968083E-03 6.1013908520E-04
-8.5292197961E-04 -1.1502778069E-03 -5.5559844112E-04
5.1942517342E-03 -4.4420460700E-04 6.8236946482E-04
3.8544422235E-03 7.0703581768E-03 4.0040164589E-03
4.8231969469E-03 6.9349301201E-03 1.7713589442E-03
-4.4975489301E-03 -8.0504227656E-04 3.8185951646E-03
7.5823208439E-04 -1.6356584855E-03 -5.4542407319E-03
-1.2951716523E-03 -2.0748137719E-03 -8.0684533778E-03
3.2295834449E-03 7.5933291825E-04 2.7673820684E-03
2.2867543696E-03 3.7957265280E-03 -8.8230648797E-04
9.1882206018E-03 -4.8081844687E-03 -8.2802257334E-04
-9.8830458325E-03 -7.7935484473E-04 4.1346143849E-03
7.0320061375E-03 -7.5049609926E-03 -3.4160846166E-03
5.0818105780E-03 -1.4434857553E-03 2.4488573922E-04
3.9484039849E-05 4.2011052128E-04 -1.0636209320E-04
1.2720603379E-04 4.3271839608E-03 -3.5622003867E-03
-3.1881048288E-03 -4.4959005289E-03 -4.0084611348E-04
-3.2264551114E-03 3.6932516667E-03 -8.1632952708E-03
-5.4409824261E-03 -2.1867946015E-03 4.9180776175E-03
-2.6788945089E-04 -3.3947124530E-03 1.3063147917E-03
-5.6608583272E-04 1.2508278692E-03 1.7843894341E-04
-3.8810153576E-03 3.3721920980E-04 1.9002984152E-03
-5.8430063987E-03 3.1566045587E-03 -3.4029489937E-03
1.1523470859E-04 -1.5849548462E-03 -1.5485790652E-03
xangst -1.1642539008E-01 1.7613285723E-01 -1.3137951408E-02
1.3994289717E+00 1.5502611303E+00 4.1947709329E-01
1.7047843593E+00 2.4728946997E-01 1.7207383936E+00
1.8149690282E-01 1.4408155285E+00 1.8841913022E+00
2.2705576481E-01 5.5532734078E-02 2.9477666644E+00
1.4365776918E+00 1.5063217020E+00 3.1079862060E+00
1.4640080361E+00 -1.8687165415E-01 4.8344147377E+00
-3.0008643325E-02 1.5056241401E+00 4.6279192881E+00
-3.0052331024E-02 3.2808851666E+00 3.8501581065E-02
1.5401516170E+00 4.6979937132E+00 -3.6483069099E-02
1.8306436738E+00 3.1527539500E+00 1.6264514963E+00
1.8521049520E-01 5.1025967832E+00 1.7681012583E+00
2.2154428696E-01 3.5029826877E+00 3.2717927867E+00
1.3759241868E+00 4.7047158268E+00 3.3459788370E+00
1.6328131776E+00 3.1016757146E+00 4.5026600116E+00
-6.4840638692E-02 4.6521399923E+00 4.3849106544E+00
3.3278191173E+00 4.6330368592E-02 1.4334235750E-01
4.8750433133E+00 1.7592712291E+00 -6.0664180647E-02
5.1996908152E+00 -2.2254882640E-01 1.5375332977E+00
2.7041359979E+00 1.5463594712E+00 1.7808688331E+00
3.5136425888E+00 -3.5325002213E-01 3.0062661183E+00
4.9893441013E+00 1.5068272925E+00 3.1968432470E+00
4.7551313569E+00 1.7284237008E-02 4.7677233186E+00
3.1974170900E+00 1.7833182514E+00 4.5979092889E+00
3.0227467590E+00 2.9712008118E+00 -3.2421376266E-02
4.6094889371E+00 4.9386415188E+00 -3.8456839360E-01
4.4976589432E+00 3.0605334418E+00 1.8125538939E+00
3.1509818156E+00 4.5991194894E+00 1.6554078635E+00
3.1388213101E+00 3.2470546545E+00 3.2038984646E+00
4.5860798329E+00 4.8015938250E+00 3.2724273270E+00
4.4804239464E+00 3.3273170263E+00 4.6015297777E+00
3.1986027608E+00 4.6794199217E+00 4.6799917626E+00
xcart -2.2001210217E-01 3.3284286317E-01 -2.4827130109E-02
2.6445374990E+00 2.9295689708E+00 7.9269682534E-01
3.2215755547E+00 4.6730937379E-01 3.2517243103E+00
3.4297944030E-01 2.7227467568E+00 3.5606055430E+00
4.2907321239E-01 1.0494165882E-01 5.5704716994E+00
2.7147384061E+00 2.8465354848E+00 5.8732427542E+00
2.7665742445E+00 -3.5313624834E-01 9.1357198670E+00
-5.6708117504E-02 2.8452172838E+00 8.7455000195E+00
-5.6790675290E-02 6.1999744384E+00 7.2757443896E-02
2.9104647593E+00 8.8779214920E+00 -6.8943009084E-02
3.4594151905E+00 5.9578415298E+00 3.0735478965E+00
3.4999711287E-01 9.6425104869E+00 3.3412271534E+00
4.1865802866E-01 6.6196779280E+00 6.1827923305E+00
2.6001198928E+00 8.8906244458E+00 6.3229836483E+00
3.0855697318E+00 5.8613176536E+00 8.5087942914E+00
-1.2253104941E-01 8.7912705172E+00 8.2862802540E+00
6.2886667515E+00 8.7551708274E-02 2.7087779892E-01
9.2124967482E+00 3.3245408165E+00 -1.1463868750E-01
9.8259916163E+00 -4.2055633308E-01 2.9055168528E+00
5.1100764620E+00 2.9221959035E+00 3.3653543732E+00
6.6398222216E+00 -6.6754579826E-01 5.6810196462E+00
9.4284939342E+00 2.8474909125E+00 6.0411582266E+00
8.9858959905E+00 3.2662474361E-02 9.0096913495E+00
6.0422426327E+00 3.3699831029E+00 8.6887893400E+00
5.7121635436E+00 5.6147558201E+00 -6.1267521994E-02
8.7106717037E+00 9.3326799391E+00 -7.2672894326E-01
8.4993436418E+00 5.7835700255E+00 3.4252304605E+00
5.9544926812E+00 8.6910762874E+00 3.1282675003E+00
5.9315126562E+00 6.1360440354E+00 6.0544906557E+00
8.6664349076E+00 9.0736973306E+00 6.1839914378E+00
8.4667742179E+00 6.2877179370E+00 8.6956310723E+00
6.0444832259E+00 8.8428221129E+00 8.8439027354E+00
xred -1.8334341848E-02 2.7736905264E-02 -2.0689275091E-03
2.2037812491E-01 2.4413074756E-01 6.6058068778E-02
2.6846462956E-01 3.8942447816E-02 2.7097702586E-01
2.8581620025E-02 2.2689556307E-01 2.9671712859E-01
3.5756101032E-02 8.7451382348E-03 4.6420597495E-01
2.2622820051E-01 2.3721129040E-01 4.8943689618E-01
2.3054785371E-01 -2.9428020695E-02 7.6130998892E-01
-4.7256764587E-03 2.3710144031E-01 7.2879166829E-01
-4.7325562741E-03 5.1666453653E-01 6.0631203247E-03
2.4253872994E-01 7.3982679100E-01 -5.7452507570E-03
2.8828459921E-01 4.9648679415E-01 2.5612899137E-01
2.9166426072E-02 8.0354254057E-01 2.7843559611E-01
3.4888169055E-02 5.5163982733E-01 5.1523269421E-01
2.1667665773E-01 7.4088537048E-01 5.2691530403E-01
2.5713081098E-01 4.8844313780E-01 7.0906619095E-01
-1.0210920784E-02 7.3260587644E-01 6.9052335450E-01
5.2405556262E-01 7.2959756895E-03 2.2573149910E-02
7.6770806235E-01 2.7704506804E-01 -9.5532239582E-03
8.1883263469E-01 -3.5046361090E-02 2.4212640440E-01
4.2583970517E-01 2.4351632530E-01 2.8044619776E-01
5.5331851847E-01 -5.5628816522E-02 4.7341830385E-01
7.8570782785E-01 2.3729090937E-01 5.0342985222E-01
7.4882466587E-01 2.7218728634E-03 7.5080761246E-01
5.0352021940E-01 2.8083192524E-01 7.2406577833E-01
4.7601362864E-01 4.6789631834E-01 -5.1056268328E-03
7.2588930864E-01 7.7772332826E-01 -6.0560745272E-02
7.0827863682E-01 4.8196416879E-01 2.8543587171E-01
4.9620772343E-01 7.2425635728E-01 2.6068895836E-01
4.9429272135E-01 5.1133700295E-01 5.0454088797E-01
7.2220290897E-01 7.5614144422E-01 5.1533261982E-01
7.0556451816E-01 5.2397649475E-01 7.2463592269E-01
5.0370693549E-01 7.3690184274E-01 7.3699189462E-01
znucl 5.00000
================================================================================
Test the timer :
a combined call timab(*,1,tsec) + timab(*,2,tsec) is
- CPU time = 1.3771E-06 sec, Wall time = 1.3772E-06 sec
- Total cpu time (s,m,h): 11.7 0.19 0.003
- Total wall clock time (s,m,h): 11.7 0.20 0.003
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0
-
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 11.7, wall_time = 11.7
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- ewald 6.441 55.1 6.444 54.9 10 -1.00 1.00 1.00
- stress 3.462 29.6 3.463 29.5 10 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 3.223 27.6 3.223 27.4 10 -1.00 1.00 1.00
- get_dtsets_pspheads 0.169 1.4 0.169 1.4 1 -1.00 1.00 1.00
- timing timab 0.119 1.0 0.119 1.0 12 -1.00 1.00 1.00
- fourdp 0.109 0.9 0.132 1.1 346 -1.00 0.82 0.82
- forces 0.080 0.7 0.080 0.7 10 -1.00 1.00 1.00
- abinit(chkinp,chkvars) 0.032 0.3 0.032 0.3 1 -1.00 1.00 1.00
- abinit(outvars) 0.022 0.2 0.022 0.2 1 -1.00 1.00 1.00
- pspini 0.014 0.1 0.014 0.1 1 -1.00 1.00 1.00
- abinit(after driver) 0.014 0.1 0.014 0.1 1 -1.00 0.99 0.99
- abinit(init,iofn1,herald) 0.009 0.1 0.009 0.1 1 -1.00 0.94 0.94
- xc:pot/=fourdp 0.009 0.1 0.009 0.1 94 -1.00 1.00 1.00
- scfcv-scprqt 0.004 0.0 0.004 0.0 84 -1.00 0.96 0.96
- newkpt(excl. rwwf ) 0.000 0.0 0.000 0.0 -1 -1.00 0.94 0.94
- kpgsph 0.000 0.0 0.000 0.0 2 -1.00 1.06 1.06
- others (144) 0.000 0.0 0.000 0.0 -1 -1.00 0.92 0.92
-<END_TIMER>
-
- subtotal 13.708 117.3 13.736 117.0 1.00 1.00
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 11.7, wall_time = 11.7
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- ewald 6.441 55.1 6.444 54.9 10 -1.00 1.00 1.00
- stress 3.462 29.6 3.463 29.5 10 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 3.223 27.6 3.223 27.4 10 -1.00 1.00 1.00
- get_dtsets_pspheads 0.169 1.4 0.169 1.4 1 -1.00 1.00 1.00
- timing timab 0.119 1.0 0.119 1.0 12 -1.00 1.00 1.00
- fourdp 0.109 0.9 0.132 1.1 346 -1.00 0.82 0.82
- forces 0.080 0.7 0.080 0.7 10 -1.00 1.00 1.00
- abinit(chkinp,chkvars) 0.032 0.3 0.032 0.3 1 -1.00 1.00 1.00
- abinit(outvars) 0.022 0.2 0.022 0.2 1 -1.00 1.00 1.00
- pspini 0.014 0.1 0.014 0.1 1 -1.00 1.00 1.00
- abinit(after driver) 0.014 0.1 0.014 0.1 1 -1.00 0.99 0.99
- abinit(init,iofn1,herald) 0.009 0.1 0.009 0.1 1 -1.00 0.94 0.94
- xc:pot/=fourdp 0.009 0.1 0.009 0.1 94 -1.00 1.00 1.00
- scfcv-scprqt 0.004 0.0 0.004 0.0 84 -1.00 0.96 0.96
- newkpt(excl. rwwf ) 0.000 0.0 0.000 0.0 -1 -1.00 0.94 0.94
- kpgsph 0.000 0.0 0.000 0.0 2 -1.00 1.06 1.06
- others (144) 0.000 0.0 0.000 0.0 -1 -1.00 0.92 0.92
-<END_TIMER>
- subtotal 13.708 117.3 13.736 117.0 1.00 1.00
Partitioning of abinit
- abinit 11.684 100.0 11.743 100.0 1 0.99 0.99
- abinit(init,iofn1,herald) 0.009 0.1 0.009 0.1 1 0.94 0.94
- get_dtsets_pspheads 0.169 1.4 0.169 1.4 1 1.00 1.00
- abinit(outvars) 0.022 0.2 0.022 0.2 1 1.00 1.00
- abinit(chkinp,chkvars) 0.032 0.3 0.032 0.3 1 1.00 1.00
- driver 11.310 96.8 11.369 96.8 1 0.99 0.99
- abinit(after driver) 0.014 0.1 0.014 0.1 1 0.99 0.99
- timing timab 0.119 1.0 0.119 1.0 12 1.00 1.00
- (other) 0.009 0.1 0.009 0.1 -1 1.00 1.00
- subtotal 11.684 100.0 11.743 100.0 0.99 0.99
Partitioning of driver
- driver 11.310 96.8 11.369 96.8 1 0.99 0.99
- (other) 11.309 96.8 11.368 96.8 -1 0.99 0.99
- subtotal 11.310 96.8 11.369 96.8 0.99 0.99
Partitioning of gstateimg+gstate
- gstateimg 11.309 96.8 11.368 96.8 1 0.99 0.99
- gstate(pspini) 0.014 0.1 0.014 0.1 1 1.00 1.00
- gstate(init rhor rhog) 0.036 0.3 0.058 0.5 1 0.61 0.61
- gstate(...scfcv) 11.256 96.3 11.292 96.2 1 1.00 1.00
- subtotal 11.309 96.8 11.368 96.8 0.99 0.99
Partitioning of scfcv_core
- scfcv_core 11.244 96.2 11.280 96.1 10 1.00 1.00
- scfcv_core(ini moved atm inside) 0.049 0.4 0.049 0.4 84 0.99 0.99
- scfcv_core(setvtr) 6.694 57.3 6.696 57.0 84 1.00 1.00
- scfcv_core(vtorho(f)) 0.384 3.3 0.384 3.3 84 1.00 1.00
- scfcv-scprqt 0.004 0.0 0.004 0.0 84 0.96 0.96
- scfcv_core(rhotov) 0.082 0.7 0.082 0.7 84 1.00 1.00
- scfcv_core(mix pot) 0.126 1.1 0.126 1.1 74 1.00 1.00
- scfcv_core(afterscfloop) 3.543 30.3 3.544 30.2 10 1.00 1.00
- scfcv_core(outscfcv) 0.356 3.1 0.389 3.3 10 0.92 0.92
- subtotal 11.244 96.2 11.280 96.1 1.00 1.00
Partitioning of rhotov
- rhotov 0.082 0.7 0.082 0.7 84 1.00 1.00
- rhotov(rhotoxc) 0.008 0.1 0.008 0.1 84 1.00 1.00
- rhotov(dotprod_vn) 0.005 0.0 0.005 0.0 84 0.99 0.99
- rhotov(other) 0.029 0.2 0.029 0.2 84 1.00 1.00
- (other) 0.041 0.3 0.041 0.3 -1 1.00 1.00
- subtotal 0.082 0.7 0.082 0.7 1.00 1.00
Partitioning of inwffil
- inwffil 0.000 0.0 -1.000 -8.5 1 -0.00 -0.00
- subtotal 0.000 0.0 0.000 0.0 1.02 1.02
Partitioning of newkpt
- newkpt 0.000 0.0 -1.000 -8.5 1 -0.00 -0.00
- subtotal 0.000 0.0 0.000 0.0 0.94 0.94
Partitioning of newvtr
- newvtr 0.126 1.1 0.126 1.1 74 1.00 1.00
- newvtr(before selection) 0.004 0.0 0.004 0.0 74 0.99 0.99
- newvtr(call prcref_PMA) 0.050 0.4 0.050 0.4 74 1.00 1.00
- newvtr(aft. prcref_PMA) 0.064 0.6 0.064 0.5 74 1.00 1.00
- newvtr(mean potential) 0.004 0.0 0.004 0.0 74 1.00 1.00
- subtotal 0.126 1.1 0.126 1.1 1.00 1.00
Partitioning of fourdp (upwards partitioning)
- fourdp 0.109 0.9 0.132 1.1 346 0.82 0.82
- fourdp%(other) 0.109 0.9 0.132 1.1 346 0.82 0.82
- subtotal 0.109 0.9 0.132 1.1 0.82 0.82
Partitioning of afterscfloop
- afterscfloop 3.543 30.3 3.544 30.2 10 1.00 1.00
- afterscfloop(forstr) 3.543 30.3 3.544 30.2 10 1.00 1.00
- subtotal 3.543 30.3 3.544 30.2 1.00 1.00
Partitioning of forstr
- forstr 3.543 30.3 3.544 30.2 10 1.00 1.00
- forstr(forces) 0.080 0.7 0.080 0.7 10 1.00 1.00
- forstr(stress) 3.462 29.6 3.463 29.5 10 1.00 1.00
- subtotal 3.543 30.3 3.544 30.2 1.00 1.00
Partitioning of outscfcv
- outscfcv 0.356 3.1 0.389 3.3 10 0.92 0.92
- outscfcv(preparation) 0.004 0.0 0.004 0.0 10 0.99 0.99
- outscfcv([PAW]prtden) 0.008 0.1 0.008 0.1 10 1.00 1.00
- outscfcv(output GSR) 0.339 2.9 0.372 3.2 10 0.91 0.91
- outscfcv(calcdenmagsph) 0.005 0.0 0.005 0.0 10 1.00 1.00
- subtotal 0.356 3.0 0.388 3.3 0.92 0.92
-
-Synchronisation (=leave_test) and MPI calls
- communic.MPI 0.000 0.0 0.000 0.0 87 1.57 1.57
-
- subtotal 0.000 0.0 0.000 0.0 0.00 0.00
Additional information
- timana(1) 0.000 0.0 0.000 0.0 1 0.99 0.99
- total timab 0.124 1.1 0.124 1.1 89940 1.00 1.00
- mklocl(2) 0.040 0.3 0.040 0.3 10 1.00 1.00
Detailed analysis of some time consuming routines
tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata
(sec) (msec) (microsec)
- fourwf%(pot) 0.000 0
- fourwf%(den) 0.000 0
- fourdp 0.109 346 0.316 46656 0.007
- nonlop(apply) 0.000 0
- nonlop(forces) 0.000 0
- nonlop(forstr) 0.000 0
- projbd 0.000 0
- xc:pot/=fourdp 0.009 94 0.093 46656 0.002
- RayleighRitz@diago 0.000 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= 11.7 wall= 11.7
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