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.Version 7.9.3 of ABINIT
.(MPI version, prepared for a x86_64_linux_intel14.0 computer)
.Copyright (C) 1998-2014 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 : Tue 2 Sep 2014.
- ( at 03h15 )
- input file -> t06.in
- output file -> t06.out
- root for input files -> TMP/t06_input
- root for output files -> TMP/t06_output
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 = 0 iscf = 17 xclevel = 2
lmnmax = 18 lnmax = 6 mband = 2048 mffmem = 1
P mgfft = 108 mkmem = 1 mpssoang= 3 mpw = 67
mqgrid = 7175 natom = 256 nfft = 27648 nkpt = 2
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 1 ntypat = 1 occopt = 3
Pmy_natom= 8
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 144 nfftf = 57600
================================================================================
P This job should need less than 228.571 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 67.002 Mbytes ; DEN or POT disk file : 0.441 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- accesswff0 = 0 , fftalg0 =112 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
accesswff 1
acell 5.0400000000E+01 2.5200000000E+01 2.5200000000E+01 Bohr
amu 4.78800000E+01
bandpp 128
chksymbreak 0
ecut 5.00000000E+00 Hartree
- fftalg 402
fft_opt_lob 2
iprcch 6
istwfk 1 1
ixc 11
kpt 5.00000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
kptopt 0
P mkmem 1
natom 256
nband 2048
ngfft 108 64 64
ngfftdg 144 80 80
nkpt 2
- npband 16
- npfft 16
- npkpt 2
- np_slk 32
nstep 20
nsym 1
ntypat 1
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occopt 3
paral_kgb 1
pawecutdg 1.00000000E+01 Hartree
pawmixdg 1
pawovlp -1.0000000000E+00
prtden 0
prteig 0
prtwf 0
spgroup 1
tolvrs 1.00000000E-03
tsmear 5.70026776E-03 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 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 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 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 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
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 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 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
useylm 1
wfoptalg 1
wtk 0.50000 0.50000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6669082071E+00 1.6669082071E+00 1.6669082071E+00
0.0000000000E+00 0.0000000000E+00 3.3338164141E+00
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6.0375833333E-01 5.4262666667E-01 5.0900866667E-01
5.9347833333E-01 4.4882266667E-01 6.7936666667E-01
6.7186083333E-01 6.2119666667E-01 7.3076666667E-01
6.3907933333E-01 5.8259666667E-01 9.3075666667E-01
6.7825691833E-01 3.9313466667E-01 2.8615666667E-01
5.5216833333E-01 6.4702666667E-01 2.9008666667E-01
6.5788433333E-01 6.6224666667E-01 3.4085666667E-01
5.4558333333E-01 7.0723666667E-01 5.0473966667E-01
5.9868333333E-01 8.4143666667E-01 6.5086666667E-01
5.6312333333E-01 6.5245666667E-01 6.6560666667E-01
5.9459833333E-01 7.4256666667E-01 8.6209666667E-01
5.4859333333E-01 6.4326666667E-01 2.4386666667E-02
6.1449833333E-01 8.4178666667E-01 3.4846666667E-02
5.0916333333E-01 8.1220666667E-01 8.5816666667E-02
9.6250333333E-01 9.8866666667E-03 1.6680666667E-01
6.1246833333E-01 8.4705666667E-01 4.3006566667E-01
5.8969333333E-01 2.4281666667E-01 6.2900666667E-01
5.2407833333E-01 8.7938666667E-01 9.2985666667E-01
6.3529633333E-01 4.5946666667E-02 6.8961666667E-01
5.5587333333E-01 4.5286666667E-02 8.9356666667E-02
6.6776783333E-01 1.4686666667E-02 1.7755666667E-01
7.0887233333E-01 2.0161666667E-01 2.1002666667E-01
9.2334333333E-01 1.6592666667E-01 2.9334666667E-01
6.7033283333E-01 1.9146666667E-02 3.6823266667E-01
6.5631933333E-01 2.1883666667E-01 3.6941666667E-01
6.2474833333E-01 2.2426666667E-01 8.0279666667E-01
6.6286883333E-01 4.1444856667E-01 8.2225666667E-01
6.2886383333E-01 1.8910666667E-01 5.4756666667E-02
7.1154233333E-01 2.7103666667E-01 7.3880666667E-01
7.3958333333E-01 1.5453666667E-01 1.3706666667E-02
7.5625833333E-01 6.4794666667E-01 2.4326666667E-01
7.6121333333E-01 2.8914666667E-01 3.7663266667E-01
7.2632283333E-01 5.1671666667E-01 4.3261966667E-01
6.7498088333E-01 3.9143366667E-01 5.2916666667E-01
7.6689333333E-01 7.4595666667E-01 7.7130666667E-01
7.4752333333E-01 5.5142666667E-01 8.6622666667E-01
7.4464333333E-01 5.5552666667E-01 8.7366666667E-02
6.4824733333E-01 5.9911666667E-01 1.3674666667E-01
8.3169333333E-01 9.7781666667E-01 3.0673666667E-01
6.6809783333E-01 7.2582666667E-01 5.5477666667E-01
7.6887333333E-01 7.0689666667E-01 4.9468866667E-01
7.4088833333E-01 5.6763666667E-01 6.4551666667E-01
7.9800333333E-01 7.7201666667E-01 9.7858666667E-01
6.9187333333E-01 7.4064666667E-01 9.3339666667E-01
7.1363633333E-01 9.5878666667E-01 9.9392666667E-01
6.5551333333E-01 8.3387666667E-01 2.4756666667E-01
7.5738333333E-01 9.9888666667E-01 1.8068666667E-01
7.4925833333E-01 8.4733666667E-01 3.5821766667E-01
6.8541433333E-01 9.0449666667E-01 5.2917666667E-01
6.8926733333E-01 8.5888666667E-01 7.3183666667E-01
7.5026333333E-01 6.9496666667E-02 6.4433666667E-01
6.0628833333E-01 9.7677666667E-01 8.6873666667E-01
6.9994983333E-01 7.0686666667E-02 8.4985666667E-01
8.7101333333E-01 5.8826666667E-02 1.6847666667E-01
8.4889333333E-01 4.1975886667E-01 1.8471666667E-01
9.3339833333E-01 9.8165666667E-01 3.8450366667E-01
6.7249083333E-01 1.7969666667E-01 5.7686666667E-01
8.5423833333E-01 1.0957666667E-01 4.7681066667E-01
8.2493333333E-01 4.9135366667E-01 5.5000666667E-01
7.8462333333E-01 2.9096666667E-01 5.7421666667E-01
7.6800333333E-01 3.6121566667E-01 9.2644666667E-01
8.1058333333E-01 1.6971666667E-01 2.2684666667E-01
9.0856333333E-01 5.7026666667E-01 2.3815666667E-01
7.6182833333E-01 3.7614666667E-01 1.8845666667E-01
8.8871833333E-01 5.3080666667E-01 4.2358146667E-01
8.5562833333E-01 3.2263166667E-01 3.6426866667E-01
8.3515833333E-01 5.9152666667E-01 7.7291666667E-01
7.8718833333E-01 3.8821366667E-01 7.4611666667E-01
8.3699333333E-01 6.8114666667E-01 1.8497666667E-01
8.2814333333E-01 7.3293666667E-01 3.6987966667E-01
8.5414333333E-01 8.7401666667E-01 4.8911766667E-01
8.1410333333E-01 5.0145866667E-01 3.4903766667E-01
8.5689833333E-01 6.7681666667E-01 5.8823666667E-01
8.6804333333E-01 7.8560666667E-01 8.4977666667E-01
9.3271333333E-01 5.7988666667E-01 8.1896666667E-01
7.1184083333E-01 7.7304666667E-01 1.1347666667E-01
9.0540833333E-01 7.4061666667E-01 3.0226666667E-02
8.1621333333E-01 8.5319666667E-01 1.3512666667E-01
5.2441333333E-01 8.3066666667E-02 3.4711166667E-01
7.5732333333E-01 3.3646666667E-02 4.4157466667E-01
9.4750833333E-01 1.0926666667E-02 6.0645666667E-01
7.7594833333E-01 8.3782666667E-01 6.2102666667E-01
8.6107833333E-01 4.9286666667E-02 6.7310666667E-01
7.9300333333E-01 9.7135666667E-01 7.9084666667E-01
8.2238833333E-01 1.2936666667E-02 9.7004666667E-01
8.3750833333E-01 2.3664666667E-01 2.0626666667E-02
9.5388333333E-01 3.4178766667E-01 4.4811166667E-01
8.8708833333E-01 2.7382666667E-01 5.8093666667E-01
5.3206333333E-01 2.0845666667E-01 4.8642566667E-01
9.4568833333E-01 1.6754666667E-01 7.4426666667E-01
4.9329333333E-01 3.1900866667E-01 8.2460666667E-01
7.9113333333E-01 1.5633666667E-01 8.4792666667E-01
5.1232833333E-01 2.5059666667E-01 4.5226666667E-02
9.1374333333E-01 4.7641466667E-01 7.6376666667E-02
4.8904333333E-01 5.2828666667E-01 3.8552966667E-01
8.5357333333E-01 2.7436666667E-01 7.6343666667E-01
5.1098333333E-01 4.9550966667E-01 5.6943666667E-01
9.0882833333E-01 4.1875446667E-01 6.7028666667E-01
5.5464333333E-01 5.2472666667E-01 8.2758666667E-01
8.8878333333E-01 3.9984166667E-01 8.9648666667E-01
4.9674833333E-01 4.6952266667E-01 9.7251666667E-01
5.0698333333E-01 8.1906666667E-01 3.2010066667E-01
5.6672333333E-01 9.6197666667E-01 2.4366666667E-01
9.3230333333E-01 7.3529666667E-01 4.3107266667E-01
5.0525833333E-01 8.2783666667E-01 6.6778666667E-01
9.4398833333E-01 6.5432666667E-01 6.6346666667E-01
4.8605333333E-01 7.4336666667E-01 8.5736666667E-01
8.3221333333E-01 5.5263666667E-01 4.7666666667E-04
4.7925833333E-01 6.3845666667E-01 1.6634666667E-01
9.1936333333E-01 8.4625666667E-01 2.2666666667E-01
9.1682333333E-01 2.8260666667E-01 1.3265666667E-01
5.1926833333E-01 9.2371666667E-01 5.0915766667E-01
5.3698833333E-01 7.9296666667E-02 6.6035666667E-01
8.9665333333E-01 8.4174666667E-01 6.7481666667E-01
9.3254833333E-01 9.7751666667E-01 8.1711666667E-01
9.1770833333E-01 9.3970666667E-01 9.9482666667E-01
9.2680333333E-01 1.4577666667E-01 9.5922666667E-01
znucl 22.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- nproc = 512
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 50.4000000 0.0000000 0.0000000 G(1)= 0.0198413 0.0000000 0.0000000
R(2)= 0.0000000 25.2000000 0.0000000 G(2)= 0.0000000 0.0396825 0.0000000
R(3)= 0.0000000 0.0000000 25.2000000 G(3)= 0.0000000 0.0000000 0.0396825
Unit cell volume ucvol= 3.2006016E+04 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 108 64 64
ecut(hartree)= 5.000 => boxcut(ratio)= 2.12884
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 144 80 80
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00709
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is PSEUDO/ti.paw
- pspatm: opening atomic psp file PSEUDO/ti.paw
- Paw atomic data for element Ti - Generated by atompaw v3.0.1.9 & AtomPAW2Abinit v3.3.1
- 22.00000 12.00000 20130131 znucl, zion, pspdat
7 11 2 0 1441 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw5
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.31182022
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1441 , AA= 0.28511E-03 BB= 0.62723E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1436 , AA= 0.28511E-03 BB= 0.62723E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1669 , AA= 0.28511E-03 BB= 0.62723E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1768 , AA= 0.28511E-03 BB= 0.62723E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.90325619
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 3
Radial grid used for pseudo valence density is grid 4
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
1.52719709E+07 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 2048 bands with npw= 67 for ikpt= 1 by node 0
P newkpt: treating 2048 bands with npw= 67 for ikpt= 2 by node 1
_setup2: Arith. and geom. avg. npw (full set) are 67.000 67.000
================================================================================
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -14810.901954780 -1.481E+04 4.328E-02 3.735E+02
ETOT 2 -14906.460379962 -9.556E+01 4.500E-03 7.694E+02
ETOT 3 -14909.498725644 -3.038E+00 5.397E-02 5.934E+02
ETOT 4 -14901.160008129 8.339E+00 1.212E-02 1.035E+02
ETOT 5 -14901.178392460 -1.838E-02 4.013E-03 3.225E+01
ETOT 6 -14901.303965786 -1.256E-01 3.979E-03 2.801E+01
ETOT 7 -14901.136331621 1.676E-01 2.357E-03 1.562E+01
ETOT 8 -14900.979475120 1.569E-01 2.282E-03 8.835E+00
ETOT 9 -14900.904291853 7.518E-02 1.433E-03 2.803E+00
ETOT 10 -14900.869617490 3.467E-02 1.412E-03 6.499E-01
ETOT 11 -14900.864144607 5.473E-03 1.050E-03 3.567E-01
ETOT 12 -14900.866748392 -2.604E-03 1.090E-03 4.204E-01
ETOT 13 -14900.861982655 4.766E-03 8.299E-04 1.756E-01
ETOT 14 -14900.860084599 1.898E-03 8.567E-04 4.529E-02
ETOT 15 -14900.860956203 -8.716E-04 6.705E-04 9.338E-02
ETOT 16 -14900.859439761 1.516E-03 7.080E-04 3.187E-03
ETOT 17 -14900.859439767 -6.221E-09 5.669E-04 1.849E-03
ETOT 18 -14900.859462162 -2.240E-05 5.805E-04 3.119E-03
ETOT 19 -14900.859419713 4.245E-05 4.686E-04 3.572E-04
At SCF step 19 nres2 = 3.57E-04 < tolvrs= 1.00E-03 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.94573309E-03 sigma(3 2)= -1.10012887E-05
sigma(2 2)= 9.30288028E-03 sigma(3 1)= -1.06225673E-04
sigma(3 3)= 9.23860493E-03 sigma(2 1)= -2.52088743E-05
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1356.441505934134739
Compensation charge over fine fft grid = 1356.465620665793722
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.88446 0.16021 0.00123 -0.00244 0.00450 -0.00022 0.00047 -0.00088 0.00013 0.00040 -0.00112 0.00049 ...
0.16021 0.04397 -0.00021 0.00050 -0.00097 0.00002 -0.00006 0.00012 -0.00011 -0.00009 0.00024 -0.00005 ...
0.00123 -0.00021 -0.87171 0.00040 0.00014 0.07397 -0.00007 -0.00006 0.00300 -0.00150 -0.00066 0.00003 ...
-0.00244 0.00050 0.00040 -0.87308 0.00047 -0.00007 0.07419 -0.00006 0.00003 0.00076 -0.00246 0.00313 ...
0.00450 -0.00097 0.00014 0.00047 -0.87057 -0.00006 -0.00006 0.07371 0.00132 0.00003 -0.00193 -0.00165 ...
-0.00022 0.00002 0.07397 -0.00007 -0.00006 0.01672 0.00001 0.00002 -0.00049 0.00025 0.00009 -0.00000 ...
0.00047 -0.00006 -0.00007 0.07419 -0.00006 0.00001 0.01670 0.00000 -0.00000 -0.00012 0.00038 -0.00052 ...
-0.00088 0.00012 -0.00006 -0.00006 0.07371 0.00002 0.00000 0.01677 -0.00017 -0.00000 0.00031 0.00026 ...
0.00013 -0.00011 0.00300 0.00003 0.00132 -0.00049 -0.00000 -0.00017 -0.06841 0.00025 0.00009 0.00015 ...
0.00040 -0.00009 -0.00150 0.00076 0.00003 0.00025 -0.00012 -0.00000 0.00025 -0.06981 0.00013 0.00016 ...
-0.00112 0.00024 -0.00066 -0.00246 -0.00193 0.00009 0.00038 0.00031 0.00009 0.00013 -0.06991 0.00021 ...
0.00049 -0.00005 0.00003 0.00313 -0.00165 -0.00000 -0.00052 0.00026 0.00015 0.00016 0.00021 -0.06902 ...
... only 12 components have been written...
Atom #256
-0.88442 0.16032 -0.00183 -0.00035 -0.00223 0.00033 0.00010 0.00045 -0.00045 0.00062 -0.00209 0.00021 ...
0.16032 0.04392 0.00033 0.00014 0.00050 -0.00004 -0.00003 -0.00006 0.00002 -0.00010 0.00047 -0.00008 ...
-0.00183 0.00033 -0.87029 0.00063 -0.00043 0.07376 -0.00010 0.00005 -0.00177 -0.00035 0.00079 -0.00008 ...
-0.00035 0.00014 0.00063 -0.87447 0.00021 -0.00010 0.07451 -0.00005 -0.00008 -0.00129 0.00013 -0.00144 ...
-0.00223 0.00050 -0.00043 0.00021 -0.87133 0.00005 -0.00005 0.07391 -0.00183 -0.00008 0.00107 -0.00057 ...
0.00033 -0.00004 0.07376 -0.00010 0.00005 0.01674 0.00001 0.00000 0.00029 0.00008 -0.00010 0.00001 ...
0.00010 -0.00003 -0.00010 0.07451 -0.00005 0.00001 0.01664 0.00001 0.00001 0.00020 0.00001 0.00025 ...
0.00045 -0.00006 0.00005 -0.00005 0.07391 0.00000 0.00001 0.01673 0.00026 0.00001 -0.00017 0.00011 ...
-0.00045 0.00002 -0.00177 -0.00008 -0.00183 0.00029 0.00001 0.00026 -0.06810 0.00014 0.00034 0.00023 ...
0.00062 -0.00010 -0.00035 -0.00129 -0.00008 0.00008 0.00020 0.00001 0.00014 -0.06944 0.00025 -0.00022 ...
-0.00209 0.00047 0.00079 0.00013 0.00107 -0.00010 0.00001 -0.00017 0.00034 0.00025 -0.07056 0.00003 ...
0.00021 -0.00008 -0.00008 -0.00144 -0.00057 0.00001 0.00025 0.00011 0.00023 -0.00022 0.00003 -0.07021 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
1.99387 -0.04080 -0.00036 0.00054 -0.00080 -0.00174 0.00652 -0.00822 0.00072 -0.00040 0.00189 -0.00222 ...
-0.04080 1.51306 -0.00501 0.00880 -0.01279 0.04921 0.05704 -0.01079 -0.01194 -0.00275 -0.00858 -0.04553 ...
-0.00036 -0.00501 2.06366 -0.00001 0.00046 0.33796 0.00053 0.00924 -0.00677 0.00436 0.00215 -0.00018 ...
0.00054 0.00880 -0.00001 2.06466 -0.00026 0.00037 0.35393 -0.00591 0.00068 -0.00172 0.00915 -0.00581 ...
-0.00080 -0.01279 0.00046 -0.00026 2.06498 0.00960 -0.00511 0.36902 -0.00392 -0.00049 0.00873 0.00321 ...
-0.00174 0.04921 0.33796 0.00037 0.00960 1.19105 0.02087 -0.16569 -0.04109 0.06042 -0.05606 0.02716 ...
0.00652 0.05704 0.00053 0.35393 -0.00511 0.02087 1.12652 0.10837 -0.02135 -0.04005 0.03740 -0.12639 ...
-0.00822 -0.01079 0.00924 -0.00591 0.36902 -0.16569 0.10837 1.12811 0.12541 0.00772 0.02910 -0.02290 ...
0.00072 -0.01194 -0.00677 0.00068 -0.00392 -0.04109 -0.02135 0.12541 0.63114 0.00485 -0.01398 -0.01518 ...
-0.00040 -0.00275 0.00436 -0.00172 -0.00049 0.06042 -0.04005 0.00772 0.00485 0.41500 0.02424 0.06497 ...
0.00189 -0.00858 0.00215 0.00915 0.00873 -0.05606 0.03740 0.02910 -0.01398 0.02424 0.48795 -0.05993 ...
-0.00222 -0.04553 -0.00018 -0.00581 0.00321 0.02716 -0.12639 -0.02290 -0.01518 0.06497 -0.05993 0.60787 ...
... only 12 components have been written...
Atom #256
1.99345 -0.04311 0.00025 -0.00019 0.00029 0.00145 -0.00012 0.00463 0.00140 -0.00040 0.00089 0.00039 ...
-0.04311 1.41167 0.00368 -0.00348 0.00799 -0.08074 0.06807 0.05209 0.01973 0.10532 -0.11888 -0.00432 ...
0.00025 0.00368 2.06337 0.00023 -0.00002 0.34497 0.00940 0.00306 0.00583 0.00096 -0.00080 -0.00144 ...
-0.00019 -0.00348 0.00023 2.06326 -0.00007 0.00932 0.33194 0.00039 -0.00172 0.00507 -0.00425 0.00412 ...
0.00029 0.00799 -0.00002 -0.00007 2.06298 0.00299 -0.00062 0.34241 0.00506 -0.00182 -0.00298 0.00098 ...
0.00145 -0.08074 0.34497 0.00932 0.00299 1.25990 0.10683 -0.20021 0.06439 0.12943 0.13763 -0.02687 ...
-0.00012 0.06807 0.00940 0.33194 -0.00062 0.10683 1.05832 -0.11083 -0.03407 0.10650 -0.06632 0.06850 ...
0.00463 0.05209 0.00306 0.00039 0.34241 -0.20021 -0.11083 0.93138 0.01811 -0.02062 -0.02653 0.08809 ...
0.00140 0.01973 0.00583 -0.00172 0.00506 0.06439 -0.03407 0.01811 0.60922 0.05350 -0.01638 0.01277 ...
-0.00040 0.10532 0.00096 0.00507 -0.00182 0.12943 0.10650 -0.02062 0.05350 0.50073 0.03205 0.02317 ...
0.00089 -0.11888 -0.00080 -0.00425 -0.00298 0.13763 -0.06632 -0.02653 -0.01638 0.03205 0.44046 -0.02636 ...
0.00039 -0.00432 -0.00144 0.00412 0.00098 -0.02687 0.06850 0.08809 0.01277 0.02317 -0.02636 0.39852 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 4.8641E-06; max= 4.6864E-04
0.5000 0.5000 0.5000 1 4.31370E-04 kpt; spin; max resid(k); each band:
8.47E-14 3.05E-15 9.60E-14 2.88E-13 1.17E-14 7.76E-14 3.88E-14 2.90E-14
3.04E-14 9.33E-15 2.78E-14 1.71E-14 1.53E-14 2.37E-14 1.99E-14 1.56E-14
1.54E-14 1.81E-14 2.28E-14 1.86E-14 4.33E-14 3.72E-14 2.53E-14 2.34E-14
1.64E-14 4.19E-14 3.12E-14 1.80E-14 1.98E-14 1.58E-14 1.54E-14 1.50E-14
1.39E-14 1.81E-14 1.74E-14 1.49E-14 1.60E-14 2.39E-14 1.65E-14 1.38E-14
1.48E-14 1.61E-14 1.39E-14 1.47E-14 1.56E-14 1.93E-14 1.44E-14 1.50E-14
1.44E-14 1.89E-14 2.01E-14 2.29E-14 1.22E-13 5.38E-14 5.22E-13 3.08E-13
4.49E-14 2.19E-13 1.57E-14 2.45E-14 4.88E-14 5.70E-14 1.38E-14 1.90E-14
1.25E-14 1.75E-14 1.57E-14 1.42E-14 1.37E-14 2.01E-14 1.43E-14 1.51E-14
1.54E-14 1.75E-14 1.31E-14 1.58E-14 2.00E-14 2.44E-14 1.61E-14 1.52E-14
1.50E-14 2.34E-14 2.24E-14 1.74E-14 1.59E-14 1.59E-14 3.26E-14 1.41E-14
2.76E-14 1.79E-14 1.46E-14 1.58E-14 2.42E-14 2.18E-14 2.11E-14 1.75E-14
2.57E-14 2.96E-14 1.73E-14 2.69E-14 2.66E-14 2.36E-14 2.15E-14 2.84E-14
1.56E-14 2.84E-14 3.16E-14 1.84E-14 2.50E-14 3.78E-14 2.34E-14 9.01E-14
3.68E-14 2.81E-14 7.60E-14 1.04E-13 3.15E-14 2.84E-14 9.38E-14 8.52E-14
5.73E-13 1.16E-14 1.30E-15 1.39E-13 6.21E-15 1.00E-14 9.73E-16 5.06E-14
4.41E-15 4.28E-14 6.18E-14 5.65E-14 5.57E-14 4.41E-14 1.78E-14 6.19E-15
1.43E-14 5.13E-14 9.37E-14 2.87E-15 2.77E-14 8.29E-14 9.69E-15 3.29E-15
1.80E-14 3.75E-14 2.04E-14 9.74E-15 1.17E-14 4.25E-15 3.95E-14 3.22E-14
1.82E-14 1.55E-13 1.39E-14 8.61E-15 1.47E-14 3.59E-14 3.46E-13 3.35E-13
2.92E-14 3.62E-14 1.56E-13 4.14E-14 4.30E-14 2.71E-13 6.34E-15 1.40E-14
3.33E-14 7.84E-14 1.41E-14 1.67E-14 1.18E-13 1.80E-14 3.06E-14 3.09E-14
6.69E-15 7.73E-15 1.38E-13 2.43E-14 1.82E-14 1.39E-14 7.27E-15 7.14E-15
1.94E-14 1.03E-13 4.21E-14 9.76E-14 5.21E-14 1.73E-14 5.54E-14 1.65E-14
4.05E-15 6.50E-15 1.26E-14 3.80E-14 1.78E-14 3.54E-14 1.01E-14 1.73E-14
1.10E-14 9.38E-15 4.21E-14 1.62E-14 1.26E-14 2.26E-14 1.52E-14 1.12E-13
2.49E-14 6.22E-14 6.91E-14 4.81E-14 2.71E-14 2.82E-14 3.81E-14 2.94E-14
3.21E-14 5.31E-14 3.46E-14 1.76E-14 4.27E-14 1.91E-14 4.39E-14 2.93E-14
2.32E-14 5.19E-14 1.33E-14 3.35E-14 3.33E-14 8.01E-14 4.67E-14 3.28E-14
1.91E-14 9.69E-14 4.76E-14 6.37E-15 1.08E-14 1.45E-14 5.68E-14 1.87E-14
6.86E-14 1.79E-14 8.86E-14 1.13E-14 8.28E-14 2.46E-14 1.95E-14 1.32E-14
1.25E-14 1.54E-14 8.52E-14 5.52E-14 1.56E-14 3.21E-14 5.28E-15 9.86E-14
4.37E-13 2.77E-14 2.61E-13 4.91E-13 3.62E-13 2.96E-13 1.21E-13 7.24E-14
2.08E-13 3.63E-13 6.40E-14 4.24E-13 5.83E-13 6.43E-13 1.72E-13 1.02E-12
3.42E-13 2.64E-13 4.41E-14 1.84E-13 2.23E-13 7.93E-13 3.59E-13 2.67E-13
4.50E-13 4.42E-13 7.74E-13 1.76E-12 9.53E-13 4.30E-13 5.06E-13 5.32E-13
5.72E-13 2.48E-13 2.18E-13 3.04E-13 2.05E-13 1.90E-13 1.64E-13 1.96E-13
1.89E-13 2.11E-13 2.39E-13 1.79E-13 1.88E-13 1.84E-13 1.63E-13 1.69E-13
1.66E-13 1.62E-13 1.93E-13 1.73E-13 1.55E-13 2.55E-13 1.82E-13 2.00E-13
2.03E-13 3.29E-13 3.26E-13 4.10E-13 2.12E-13 4.57E-13 3.52E-13 4.32E-13
3.72E-13 4.51E-13 5.26E-13 4.69E-13 6.51E-13 3.73E-13 6.13E-13 4.51E-13
5.86E-13 2.77E-13 3.91E-13 2.56E-13 3.17E-13 3.33E-13 4.32E-13 5.69E-13
4.38E-13 3.82E-13 5.45E-13 2.94E-13 2.62E-13 2.77E-13 4.64E-13 4.22E-13
3.96E-13 2.73E-13 2.94E-13 3.58E-13 4.28E-13 5.27E-13 3.55E-13 3.34E-13
1.01E-12 2.61E-13 1.46E-12 6.07E-13 4.89E-13 1.04E-12 5.32E-13 4.62E-13
5.88E-13 4.12E-13 6.46E-13 4.49E-13 2.56E-13 3.85E-13 1.20E-12 2.52E-13
4.46E-13 5.13E-13 4.12E-13 5.71E-13 1.19E-12 4.52E-13 2.56E-13 3.81E-13
2.90E-13 2.37E-13 5.29E-13 8.53E-13 7.08E-13 4.18E-13 5.12E-13 2.98E-13
2.63E-13 3.08E-13 4.10E-13 3.09E-13 2.51E-13 2.67E-13 2.80E-13 3.64E-13
3.81E-13 3.19E-13 3.18E-13 4.68E-13 3.25E-13 2.87E-13 2.97E-13 7.87E-13
2.17E-13 4.11E-13 5.35E-13 2.54E-13 3.17E-13 3.02E-13 3.03E-13 2.63E-13
2.31E-13 2.74E-13 2.92E-13 2.55E-13 3.70E-13 2.30E-13 4.43E-13 3.82E-13
2.97E-13 3.94E-13 2.45E-13 4.49E-13 5.47E-13 4.67E-13 8.17E-13 3.19E-13
2.42E-13 2.52E-13 2.19E-13 3.30E-13 3.18E-13 2.33E-13 5.89E-13 3.33E-13
6.02E-13 3.18E-13 3.75E-13 3.42E-13 3.37E-13 3.08E-13 2.55E-13 3.93E-13
3.92E-13 4.92E-13 4.72E-13 2.60E-13 2.92E-13 5.49E-13 4.01E-13 8.85E-13
4.78E-13 2.66E-13 2.40E-13 2.27E-13 2.30E-13 2.28E-13 3.28E-13 2.24E-13
4.01E-13 2.75E-13 2.48E-13 2.77E-13 2.74E-13 3.83E-13 4.59E-13 4.11E-13
5.11E-13 2.30E-13 2.53E-13 3.41E-13 4.10E-13 3.24E-13 4.42E-13 3.88E-13
3.12E-13 3.60E-13 2.67E-13 2.56E-13 2.59E-13 2.26E-13 2.80E-13 2.42E-13
2.54E-13 1.93E-13 2.70E-13 3.70E-13 2.49E-13 1.91E-13 3.09E-13 3.06E-13
2.48E-13 2.87E-13 2.86E-13 3.33E-13 2.34E-13 2.59E-13 4.33E-13 3.02E-13
2.80E-13 2.85E-13 3.37E-13 3.60E-13 3.93E-13 5.81E-13 5.11E-13 3.52E-13
3.59E-13 3.56E-13 3.15E-13 3.75E-13 3.39E-13 3.22E-13 2.89E-13 4.03E-13
3.26E-13 2.41E-13 3.00E-13 6.26E-13 3.38E-13 4.22E-13 2.99E-13 3.48E-13
3.11E-13 3.29E-13 2.81E-13 3.42E-13 3.28E-13 2.20E-13 3.30E-13 2.65E-13
2.40E-13 2.43E-13 2.71E-13 3.37E-13 4.39E-13 3.21E-13 3.06E-13 2.87E-13
2.66E-13 2.47E-13 2.45E-13 3.33E-13 3.57E-13 2.49E-13 5.65E-13 2.65E-13
2.42E-13 3.81E-13 3.38E-13 4.01E-13 3.67E-13 2.36E-13 3.59E-13 3.07E-13
2.95E-13 2.44E-13 2.37E-13 3.03E-13 4.86E-13 2.20E-13 4.55E-13 2.54E-13
2.89E-13 3.04E-13 2.81E-13 2.61E-13 3.13E-13 2.78E-13 2.23E-13 2.81E-13
2.54E-13 2.37E-13 3.02E-13 2.88E-13 3.31E-13 2.69E-13 2.67E-13 2.31E-13
5.81E-13 4.24E-13 2.56E-13 3.02E-13 2.18E-13 2.71E-13 3.19E-13 2.90E-13
2.02E-13 2.55E-13 2.37E-13 2.41E-13 2.38E-13 2.36E-13 3.34E-13 2.46E-13
2.69E-13 2.06E-13 2.22E-13 2.68E-13 2.62E-13 2.74E-13 2.08E-13 2.59E-13
3.05E-13 2.41E-13 2.37E-13 2.61E-13 2.34E-13 3.30E-13 2.37E-13 2.28E-13
2.10E-13 2.49E-13 2.14E-13 2.13E-13 2.45E-13 2.53E-13 2.97E-13 3.26E-13
2.63E-13 2.97E-13 2.88E-13 2.57E-13 2.61E-13 2.67E-13 2.91E-13 2.44E-13
2.97E-13 2.73E-13 2.77E-13 2.72E-13 2.33E-13 3.16E-13 2.85E-13 3.10E-13
2.42E-13 2.91E-13 2.08E-13 2.19E-13 2.91E-13 2.98E-13 2.94E-13 2.79E-13
2.33E-13 2.67E-13 3.04E-13 2.54E-13 2.63E-13 2.81E-13 2.40E-13 2.70E-13
2.59E-13 2.18E-13 3.15E-13 2.65E-13 2.78E-13 2.54E-13 2.40E-13 2.58E-13
2.60E-13 2.35E-13 2.22E-13 3.18E-13 2.23E-13 2.66E-13 3.61E-13 2.95E-13
2.07E-13 2.66E-13 2.23E-13 3.13E-13 2.28E-13 2.18E-13 2.35E-13 2.53E-13
2.58E-13 2.25E-13 2.40E-13 2.32E-13 2.00E-13 2.18E-13 2.36E-13 3.15E-13
2.48E-13 2.45E-13 2.66E-13 2.41E-13 2.42E-13 2.51E-13 2.91E-13 2.26E-13
3.02E-13 2.73E-13 2.02E-13 2.91E-13 2.25E-13 2.85E-13 2.34E-13 3.52E-13
2.64E-13 2.70E-13 3.06E-13 4.18E-13 2.31E-13 3.51E-13 2.95E-13 2.76E-13
3.65E-13 2.61E-13 2.51E-13 3.85E-13 2.60E-13 3.45E-13 4.63E-13 3.37E-13
4.15E-13 3.98E-13 3.48E-13 3.62E-13 4.64E-13 3.61E-13 3.94E-13 4.35E-13
5.03E-13 4.06E-13 4.69E-13 3.29E-13 3.66E-13 5.27E-13 3.42E-13 4.06E-13
4.51E-13 6.00E-13 3.70E-13 4.89E-13 4.38E-13 3.94E-13 5.54E-13 3.72E-13
4.40E-13 3.62E-13 3.57E-13 4.52E-13 6.68E-13 3.48E-13 4.78E-13 5.96E-13
2.98E-13 5.08E-13 4.45E-13 5.61E-13 5.87E-13 3.50E-13 4.99E-13 4.10E-13
4.42E-13 4.75E-13 7.78E-13 3.76E-13 4.91E-13 3.48E-13 3.69E-13 5.51E-13
3.88E-13 3.68E-13 3.57E-13 3.13E-13 3.85E-13 4.63E-13 3.51E-13 5.75E-13
3.47E-13 4.86E-13 4.21E-13 3.46E-13 5.13E-13 5.39E-13 3.56E-13 5.48E-13
3.00E-13 3.88E-13 4.72E-13 4.29E-13 3.69E-13 3.27E-13 3.30E-13 3.95E-13
3.07E-13 3.26E-13 4.69E-13 3.46E-13 3.58E-13 4.02E-13 3.81E-13 4.16E-13
5.08E-13 3.40E-13 3.45E-13 3.77E-13 6.61E-13 4.73E-13 6.56E-13 3.79E-13
3.69E-13 4.51E-13 6.27E-13 3.74E-13 5.39E-13 7.18E-13 9.63E-13 5.23E-13
3.25E-13 5.25E-13 2.70E-13 3.15E-13 3.79E-13 5.95E-13 6.73E-13 4.23E-13
3.51E-13 4.76E-13 2.87E-13 4.48E-13 3.81E-13 3.52E-13 4.10E-13 2.97E-13
6.53E-13 3.80E-13 2.91E-13 5.76E-13 2.81E-13 3.33E-13 3.35E-13 2.38E-13
1.78E-13 2.72E-13 3.50E-13 2.13E-13 3.11E-13 4.94E-13 3.25E-13 2.60E-13
3.56E-13 3.58E-13 3.00E-13 4.67E-13 3.20E-13 2.94E-13 5.49E-13 4.98E-13
3.52E-13 4.44E-13 3.00E-13 4.91E-13 2.66E-13 5.89E-13 7.29E-13 4.08E-13
4.94E-13 5.41E-13 2.98E-13 3.34E-13 4.92E-13 2.65E-13 4.22E-13 5.81E-13
5.83E-13 5.00E-13 3.22E-13 3.36E-13 3.21E-13 3.20E-13 2.50E-13 4.55E-13
3.02E-13 3.27E-13 3.04E-13 4.47E-13 3.84E-13 4.13E-13 3.39E-13 2.95E-13
4.16E-13 5.05E-13 3.33E-13 2.54E-13 4.01E-13 3.00E-13 4.73E-13 2.62E-13
2.71E-13 3.16E-13 3.61E-13 3.29E-13 5.17E-13 3.29E-13 2.99E-13 3.95E-13
2.63E-13 4.31E-13 3.57E-13 4.35E-13 3.83E-13 4.05E-13 4.35E-13 3.26E-13
5.74E-13 4.46E-13 3.95E-13 4.23E-13 6.17E-13 6.17E-13 4.80E-13 5.04E-13
4.33E-13 5.06E-13 4.45E-13 3.59E-13 4.57E-13 2.73E-13 5.39E-13 3.79E-13
3.66E-13 3.57E-13 3.10E-13 3.36E-13 3.46E-13 3.39E-13 3.02E-13 3.53E-13
3.32E-13 2.56E-13 2.72E-13 3.33E-13 3.65E-13 4.30E-13 4.14E-13 4.58E-13
3.27E-13 3.92E-13 3.71E-13 3.57E-13 3.33E-13 2.85E-13 2.60E-13 3.81E-13
2.87E-13 3.25E-13 4.82E-13 3.28E-13 2.64E-13 4.88E-13 4.67E-13 2.95E-13
4.11E-13 5.41E-13 4.64E-13 3.15E-13 3.51E-13 3.45E-13 3.94E-13 3.00E-13
3.60E-13 4.10E-13 4.37E-13 2.99E-13 3.60E-13 2.48E-13 3.04E-13 4.20E-13
3.62E-13 4.40E-13 3.03E-13 6.28E-13 4.29E-13 4.70E-13 1.47E-12 5.65E-13
3.76E-13 2.59E-13 2.98E-13 7.24E-13 5.52E-13 8.09E-13 5.86E-13 8.09E-13
2.64E-13 3.57E-13 4.54E-13 4.80E-13 3.92E-13 5.48E-13 5.80E-13 5.54E-13
7.23E-13 1.38E-12 4.05E-13 5.18E-13 4.17E-13 3.24E-13 7.96E-13 4.21E-13
4.19E-13 3.99E-13 1.29E-13 2.87E-13 2.79E-13 3.29E-13 1.41E-13 2.03E-13
1.50E-13 6.56E-13 1.17E-12 1.76E-12 1.10E-12 8.33E-13 2.82E-13 4.89E-13
1.43E-13 3.04E-13 1.05E-13 5.15E-14 7.88E-13 7.56E-13 1.79E-13 2.36E-12
2.49E-11 2.53E-11 2.15E-11 2.49E-11 4.26E-11 4.82E-11 5.22E-11 5.87E-11
4.87E-11 4.65E-11 4.73E-11 4.61E-11 6.39E-11 5.80E-11 5.11E-11 9.86E-11
7.28E-11 8.52E-11 6.47E-11 7.32E-11 8.56E-11 8.05E-11 8.74E-11 9.00E-11
4.92E-11 4.65E-11 5.47E-11 4.55E-11 4.93E-11 4.73E-11 4.11E-11 4.90E-11
9.61E-11 1.07E-10 9.03E-11 1.16E-10 9.67E-11 1.15E-10 1.07E-10 1.07E-10
9.95E-11 9.78E-11 9.27E-11 8.67E-11 7.64E-11 1.04E-10 1.02E-10 1.06E-10
9.15E-11 1.08E-10 1.45E-10 1.01E-10 1.31E-10 1.41E-10 1.49E-10 1.58E-10
1.24E-10 1.18E-10 1.07E-10 1.23E-10 1.27E-10 1.32E-10 1.49E-10 1.71E-10
1.49E-10 1.43E-10 1.36E-10 1.25E-10 1.29E-10 1.36E-10 1.31E-10 1.58E-10
1.71E-10 1.30E-10 1.43E-10 1.60E-10 1.60E-10 1.50E-10 1.66E-10 1.38E-10
1.25E-10 1.04E-10 9.61E-11 9.58E-11 1.59E-10 2.05E-10 1.96E-10 1.86E-10
1.74E-10 1.85E-10 1.67E-10 2.01E-10 1.91E-10 2.46E-10 1.84E-10 1.76E-10
2.02E-10 2.02E-10 1.86E-10 1.61E-10 1.64E-10 1.91E-10 1.92E-10 1.78E-10
1.65E-10 1.59E-10 2.07E-10 1.69E-10 1.87E-10 1.79E-10 1.84E-10 1.73E-10
2.08E-10 1.54E-10 2.25E-10 2.13E-10 2.00E-10 2.17E-10 2.32E-10 2.26E-10
1.87E-10 2.32E-10 2.10E-10 2.40E-10 2.18E-10 2.29E-10 2.30E-10 2.37E-10
2.54E-10 2.32E-10 2.27E-10 2.15E-10 2.14E-10 2.38E-10 2.42E-10 2.26E-10
2.46E-10 2.25E-10 2.18E-10 2.45E-10 2.34E-10 2.44E-10 2.21E-10 2.57E-10
2.36E-10 2.09E-10 2.85E-10 2.83E-10 2.21E-10 2.24E-10 2.54E-10 2.55E-10
2.19E-10 2.63E-10 2.59E-10 2.48E-10 2.10E-10 2.27E-10 2.23E-10 2.13E-10
1.89E-10 2.30E-10 2.43E-10 1.96E-10 2.58E-10 2.17E-10 2.56E-10 2.45E-10
2.51E-10 2.11E-10 2.57E-10 2.62E-10 2.77E-10 2.95E-10 2.47E-10 2.87E-10
2.67E-10 2.99E-10 2.81E-10 2.82E-10 2.66E-10 3.17E-10 2.93E-10 2.83E-10
2.82E-10 2.69E-10 2.69E-10 3.24E-10 2.79E-10 2.97E-10 3.54E-10 3.51E-10
2.85E-10 2.90E-10 2.80E-10 3.08E-10 3.17E-10 3.37E-10 3.59E-10 3.41E-10
2.97E-10 3.31E-10 3.24E-10 3.53E-10 3.43E-10 3.46E-10 3.77E-10 3.62E-10
3.44E-10 3.37E-10 3.46E-10 3.03E-10 3.56E-10 3.21E-10 3.02E-10 3.43E-10
3.40E-10 3.43E-10 3.41E-10 3.36E-10 3.31E-10 3.49E-10 3.90E-10 3.04E-10
3.09E-10 3.49E-10 3.40E-10 3.11E-10 3.58E-10 3.76E-10 3.59E-10 3.25E-10
3.46E-10 3.45E-10 3.83E-10 3.33E-10 3.86E-10 3.77E-10 3.84E-10 3.85E-10
3.71E-10 3.75E-10 3.53E-10 3.74E-10 4.03E-10 3.43E-10 3.82E-10 3.97E-10
4.10E-10 3.61E-10 4.41E-10 3.90E-10 4.40E-10 3.67E-10 4.37E-10 2.98E-10
3.81E-10 3.92E-10 4.11E-10 3.98E-10 4.27E-10 4.15E-10 3.86E-10 3.95E-10
3.57E-10 4.16E-10 4.98E-10 3.68E-10 4.18E-10 4.29E-10 4.61E-10 4.52E-10
4.69E-10 4.70E-10 4.49E-10 4.41E-10 3.78E-10 4.75E-10 4.74E-10 4.32E-10
4.67E-10 4.74E-10 4.24E-10 5.38E-10 5.16E-10 4.61E-10 5.04E-10 4.47E-10
4.90E-10 4.99E-10 4.79E-10 4.58E-10 5.14E-10 4.64E-10 5.15E-10 4.73E-10
4.96E-10 4.63E-10 4.66E-10 4.70E-10 4.37E-10 4.33E-10 3.92E-10 4.69E-10
4.39E-10 5.44E-10 4.25E-10 5.17E-10 4.67E-10 4.84E-10 5.05E-10 4.87E-10
4.88E-10 4.53E-10 5.14E-10 5.35E-10 5.06E-10 5.40E-10 5.23E-10 5.63E-10
5.90E-10 5.15E-10 5.71E-10 5.80E-10 5.67E-10 6.33E-10 6.10E-10 5.34E-10
5.63E-10 5.55E-10 6.04E-10 5.31E-10 6.10E-10 5.76E-10 5.94E-10 6.85E-10
6.19E-10 5.58E-10 6.28E-10 5.93E-10 5.56E-10 6.05E-10 6.63E-10 6.51E-10
6.47E-10 6.23E-10 6.25E-10 6.27E-10 7.26E-10 6.57E-10 5.97E-10 6.98E-10
7.20E-10 6.41E-10 5.95E-10 6.98E-10 6.23E-10 6.49E-10 6.75E-10 7.38E-10
7.44E-10 7.36E-10 6.94E-10 6.19E-10 6.65E-10 7.11E-10 7.17E-10 7.10E-10
6.55E-10 6.34E-10 7.28E-10 7.13E-10 7.62E-10 6.86E-10 6.28E-10 6.76E-10
7.22E-10 6.40E-10 7.02E-10 7.74E-10 6.75E-10 6.48E-10 7.25E-10 7.19E-10
6.97E-10 6.85E-10 7.66E-10 7.28E-10 7.72E-10 6.81E-10 7.66E-10 7.00E-10
7.21E-10 7.86E-10 7.73E-10 7.51E-10 7.78E-10 8.79E-10 8.43E-10 7.13E-10
9.64E-10 8.63E-10 7.44E-10 8.37E-10 7.50E-10 7.91E-10 8.45E-10 8.78E-10
8.99E-10 8.96E-10 1.00E-09 8.33E-10 8.62E-10 8.79E-10 8.27E-10 8.29E-10
8.88E-10 8.29E-10 8.57E-10 8.72E-10 9.33E-10 8.88E-10 9.56E-10 9.45E-10
9.18E-10 1.15E-09 8.89E-10 9.23E-10 8.71E-10 9.15E-10 1.09E-09 1.11E-09
1.04E-09 1.15E-09 1.10E-09 1.16E-09 1.22E-09 1.20E-09 1.17E-09 1.31E-09
1.02E-09 1.07E-09 1.09E-09 1.17E-09 1.04E-09 1.07E-09 1.17E-09 1.14E-09
1.08E-09 1.05E-09 1.11E-09 1.12E-09 1.17E-09 1.14E-09 1.07E-09 1.19E-09
1.13E-09 1.20E-09 1.10E-09 1.18E-09 1.23E-09 1.38E-09 1.08E-09 9.95E-10
1.13E-09 1.19E-09 1.16E-09 1.23E-09 1.21E-09 1.45E-09 1.25E-09 1.13E-09
1.21E-09 1.30E-09 1.04E-09 1.28E-09 1.21E-09 1.34E-09 1.27E-09 1.46E-09
1.11E-09 1.25E-09 1.45E-09 1.25E-09 1.33E-09 1.27E-09 1.49E-09 1.44E-09
1.40E-09 1.36E-09 1.66E-09 1.80E-09 1.49E-09 1.37E-09 1.49E-09 1.57E-09
1.73E-09 1.49E-09 1.58E-09 1.78E-09 1.61E-09 1.69E-09 1.64E-09 1.77E-09
1.74E-09 1.79E-09 1.70E-09 1.97E-09 2.17E-09 1.63E-09 2.16E-09 2.02E-09
1.76E-09 2.02E-09 1.85E-09 1.79E-09 1.87E-09 2.06E-09 2.10E-09 2.03E-09
2.07E-09 2.33E-09 1.67E-09 2.41E-09 2.12E-09 2.19E-09 2.09E-09 2.18E-09
2.09E-09 1.78E-09 2.23E-09 2.01E-09 2.36E-09 2.07E-09 2.41E-09 2.08E-09
2.16E-09 2.28E-09 2.59E-09 2.27E-09 2.01E-09 2.07E-09 2.17E-09 2.32E-09
2.40E-09 2.33E-09 2.29E-09 2.39E-09 2.31E-09 2.55E-09 2.58E-09 2.49E-09
2.90E-09 2.17E-09 2.17E-09 2.77E-09 3.05E-09 2.42E-09 2.44E-09 3.02E-09
2.70E-09 2.43E-09 2.97E-09 2.94E-09 2.80E-09 2.79E-09 2.62E-09 2.79E-09
3.22E-09 2.86E-09 3.15E-09 3.58E-09 3.10E-09 3.45E-09 3.01E-09 3.34E-09
3.60E-09 3.77E-09 3.42E-09 3.27E-09 4.63E-09 3.60E-09 3.54E-09 3.84E-09
3.29E-09 4.03E-09 3.32E-09 3.47E-09 3.59E-09 3.92E-09 3.65E-09 4.02E-09
4.04E-09 3.67E-09 3.87E-09 3.97E-09 3.49E-09 4.20E-09 4.55E-09 3.67E-09
4.60E-09 4.07E-09 4.06E-09 4.35E-09 5.17E-09 5.04E-09 3.93E-09 3.78E-09
4.98E-09 3.84E-09 4.02E-09 3.59E-09 4.94E-09 4.17E-09 4.57E-09 4.02E-09
4.33E-09 4.39E-09 4.77E-09 5.07E-09 4.83E-09 4.85E-09 4.49E-09 4.16E-09
4.27E-09 4.45E-09 5.43E-09 5.70E-09 5.01E-09 5.84E-09 5.20E-09 5.10E-09
5.52E-09 5.77E-09 6.45E-09 5.91E-09 6.63E-09 6.28E-09 5.83E-09 6.87E-09
7.28E-09 7.42E-09 5.52E-09 7.08E-09 6.21E-09 7.17E-09 6.90E-09 7.46E-09
7.39E-09 8.32E-09 7.09E-09 7.09E-09 7.25E-09 7.37E-09 7.58E-09 9.03E-09
8.97E-09 8.23E-09 8.84E-09 7.90E-09 1.00E-08 1.11E-08 1.19E-08 1.16E-08
1.01E-08 1.16E-08 1.24E-08 1.03E-08 1.28E-08 1.11E-08 1.24E-08 1.21E-08
1.37E-08 1.21E-08 1.35E-08 1.41E-08 1.28E-08 1.46E-08 1.68E-08 1.79E-08
1.40E-08 1.57E-08 1.63E-08 1.46E-08 1.56E-08 1.64E-08 1.88E-08 1.75E-08
1.68E-08 1.80E-08 1.78E-08 3.04E-08 2.20E-08 2.06E-08 2.17E-08 2.34E-08
2.01E-08 2.55E-08 3.06E-08 2.52E-08 2.46E-08 3.03E-08 2.99E-08 3.25E-08
2.89E-08 3.23E-08 3.49E-08 3.69E-08 3.24E-08 3.85E-08 3.86E-08 3.77E-08
4.06E-08 4.68E-08 3.59E-08 5.02E-08 4.82E-08 5.44E-08 5.16E-08 4.31E-08
4.69E-08 5.09E-08 5.07E-08 6.08E-08 5.78E-08 5.73E-08 6.18E-08 7.14E-08
6.20E-08 6.69E-08 6.79E-08 6.98E-08 7.76E-08 7.59E-08 7.62E-08 7.95E-08
7.82E-08 1.39E-07 9.19E-08 1.09E-07 1.05E-07 9.24E-08 1.05E-07 1.38E-07
1.37E-07 1.42E-07 1.14E-07 1.35E-07 1.76E-07 1.43E-07 2.31E-07 1.63E-07
1.50E-07 1.95E-07 2.13E-07 1.81E-07 2.16E-07 2.29E-07 2.21E-07 1.98E-07
2.93E-07 2.35E-07 2.20E-07 2.08E-07 2.81E-07 2.94E-07 3.58E-07 2.86E-07
3.83E-07 2.31E-07 3.45E-07 3.84E-07 3.18E-07 3.60E-07 3.83E-07 4.60E-07
5.42E-07 5.05E-07 4.16E-07 5.61E-07 5.26E-07 5.79E-07 4.47E-07 6.90E-07
6.32E-07 6.83E-07 6.22E-07 6.00E-07 8.61E-07 7.50E-07 8.30E-07 8.45E-07
7.35E-07 7.31E-07 8.60E-07 9.14E-07 9.52E-07 1.33E-06 1.14E-06 1.20E-06
1.23E-06 1.31E-06 1.19E-06 1.16E-06 1.71E-06 1.83E-06 1.46E-06 1.28E-06
1.19E-06 1.38E-06 1.71E-06 1.78E-06 1.47E-06 1.85E-06 2.32E-06 2.28E-06
1.91E-06 2.96E-06 2.40E-06 2.39E-06 2.61E-06 2.56E-06 2.05E-06 2.36E-06
2.64E-06 2.71E-06 3.62E-06 2.99E-06 3.51E-06 3.18E-06 2.65E-06 3.63E-06
2.98E-06 2.98E-06 2.57E-06 3.63E-06 5.21E-06 3.10E-06 3.67E-06 3.76E-06
3.65E-06 3.11E-06 4.59E-06 3.75E-06 5.39E-06 3.71E-06 4.98E-06 5.66E-06
5.84E-06 5.71E-06 5.08E-06 5.29E-06 6.80E-06 4.77E-06 5.27E-06 5.40E-06
7.31E-06 7.34E-06 6.15E-06 7.21E-06 7.87E-06 7.40E-06 6.78E-06 7.50E-06
7.73E-06 9.53E-06 9.79E-06 8.69E-06 8.77E-06 8.61E-06 1.02E-05 1.09E-05
9.40E-06 9.84E-06 8.04E-06 7.49E-06 9.36E-06 1.02E-05 8.98E-06 1.18E-05
1.37E-05 9.35E-06 1.20E-05 1.24E-05 1.10E-05 9.43E-06 1.36E-05 9.11E-06
1.09E-05 1.31E-05 1.33E-05 1.36E-05 1.24E-05 1.18E-05 1.42E-05 1.12E-05
1.13E-05 1.37E-05 1.28E-05 1.30E-05 1.39E-05 1.62E-05 1.36E-05 1.30E-05
1.29E-05 1.73E-05 1.64E-05 1.50E-05 1.74E-05 1.39E-05 1.33E-05 1.66E-05
1.65E-05 1.49E-05 1.65E-05 1.81E-05 1.94E-05 1.79E-05 1.86E-05 1.71E-05
2.09E-05 1.62E-05 1.99E-05 1.75E-05 2.06E-05 2.25E-05 2.33E-05 2.88E-05
2.09E-05 1.84E-05 2.20E-05 2.39E-05 2.19E-05 2.24E-05 2.11E-05 2.19E-05
2.96E-05 2.42E-05 2.15E-05 2.24E-05 3.61E-05 2.72E-05 2.92E-05 2.98E-05
2.91E-05 2.84E-05 3.10E-05 2.42E-05 3.07E-05 2.99E-05 3.17E-05 3.42E-05
3.05E-05 3.77E-05 3.71E-05 3.93E-05 3.11E-05 3.73E-05 3.38E-05 4.20E-05
3.48E-05 4.78E-05 5.93E-05 3.90E-05 4.77E-05 4.18E-05 5.33E-05 3.59E-05
4.91E-05 4.70E-05 4.55E-05 4.31E-05 5.14E-05 4.91E-05 5.98E-05 5.82E-05
6.61E-05 5.40E-05 5.86E-05 5.37E-05 7.22E-05 6.80E-05 7.46E-05 6.02E-05
7.13E-05 7.86E-05 6.08E-05 7.16E-05 8.46E-05 6.43E-05 9.02E-05 8.00E-05
8.35E-05 9.74E-05 1.01E-04 9.27E-05 1.08E-04 9.12E-05 1.18E-04 1.23E-04
1.07E-04 1.04E-04 1.22E-04 1.72E-04 1.26E-04 1.70E-04 1.45E-04 1.39E-04
1.65E-04 1.83E-04 1.80E-04 1.64E-04 1.95E-04 2.01E-04 2.11E-04 2.18E-04
1.95E-04 2.74E-04 2.81E-04 3.59E-04 3.10E-04 3.78E-04 3.86E-04 4.31E-04
0.0000 0.0000 0.5000 1 4.68640E-04 kpt; spin; max resid(k); each band:
7.84E-14 3.07E-15 9.63E-14 2.91E-13 9.91E-15 7.75E-14 3.88E-14 2.60E-14
3.36E-14 9.61E-15 2.71E-14 1.77E-14 2.70E-14 1.27E-14 2.10E-14 1.58E-14
2.01E-14 1.69E-14 1.52E-14 2.22E-14 1.38E-14 1.74E-14 2.32E-14 1.84E-14
8.95E-14 2.03E-14 2.20E-14 2.25E-14 2.39E-14 2.18E-14 2.41E-14 1.82E-14
1.52E-14 1.42E-14 1.39E-14 1.52E-14 1.05E-14 1.97E-14 2.16E-14 1.65E-14
1.51E-14 1.55E-14 2.98E-14 1.14E-14 1.52E-14 1.50E-14 1.72E-14 1.44E-14
2.68E-14 1.70E-14 2.11E-14 3.17E-14 3.65E-13 8.21E-13 4.70E-14 2.48E-14
3.05E-14 1.76E-14 1.79E-14 2.76E-14 1.64E-14 1.43E-14 1.38E-14 1.54E-14
1.56E-14 1.04E-14 1.49E-14 2.28E-14 1.61E-14 1.43E-14 9.62E-15 1.95E-14
2.53E-14 2.21E-14 2.53E-14 1.80E-14 1.99E-14 2.12E-14 1.31E-14 1.98E-14
1.73E-14 1.52E-14 2.12E-14 2.55E-14 2.12E-14 1.69E-14 2.46E-14 2.11E-14
1.57E-14 1.88E-14 1.67E-14 2.01E-14 1.49E-14 2.00E-14 1.91E-14 1.86E-14
2.02E-14 2.18E-14 2.90E-14 3.38E-14 1.59E-14 2.77E-14 1.75E-14 2.39E-14
2.44E-14 3.32E-14 2.66E-14 3.74E-14 2.19E-14 1.64E-14 2.52E-14 2.62E-14
2.07E-14 9.83E-14 3.02E-14 2.74E-14 1.65E-13 3.74E-14 7.24E-14 1.03E-13
5.74E-13 1.16E-14 1.28E-15 1.42E-13 5.87E-15 8.95E-15 1.01E-15 5.08E-14
4.40E-15 4.47E-14 6.04E-14 5.64E-14 5.83E-14 4.47E-14 1.64E-14 6.16E-15
5.06E-14 1.50E-14 9.43E-14 2.48E-15 2.83E-14 8.31E-14 9.41E-15 3.36E-15
1.86E-14 3.68E-14 2.10E-14 9.79E-15 1.18E-14 4.33E-15 4.00E-14 3.06E-14
2.37E-14 1.54E-13 1.40E-14 8.27E-15 1.47E-14 3.53E-14 3.48E-13 3.48E-13
4.54E-14 2.24E-14 1.59E-13 2.27E-14 3.74E-14 2.85E-13 5.68E-15 1.18E-14
1.25E-14 1.03E-13 1.04E-14 2.20E-14 1.16E-13 1.58E-14 3.48E-14 3.19E-14
6.94E-15 7.20E-15 1.39E-13 2.58E-14 1.79E-14 1.35E-14 8.34E-15 6.93E-15
2.24E-14 9.79E-14 3.69E-14 1.06E-13 5.23E-14 1.98E-14 5.06E-14 1.84E-14
4.01E-15 6.49E-15 1.20E-14 3.81E-14 1.95E-14 3.31E-14 1.10E-14 1.87E-14
1.19E-14 8.59E-15 4.20E-14 1.70E-14 1.23E-14 2.22E-14 1.51E-14 1.11E-13
2.47E-14 6.37E-14 6.95E-14 4.82E-14 2.70E-14 2.83E-14 3.68E-14 3.20E-14
3.59E-14 4.79E-14 3.65E-14 1.79E-14 4.09E-14 1.97E-14 4.96E-14 2.51E-14
3.13E-14 4.61E-14 1.27E-14 3.40E-14 3.28E-14 7.98E-14 4.67E-14 3.31E-14
1.90E-14 9.98E-14 4.24E-14 1.09E-14 1.10E-14 1.47E-14 5.73E-14 1.78E-14
6.99E-14 1.80E-14 8.92E-14 1.18E-14 8.39E-14 2.49E-14 1.98E-14 1.32E-14
1.26E-14 1.51E-14 8.53E-14 5.56E-14 1.56E-14 3.23E-14 5.33E-15 9.98E-14
4.25E-13 2.83E-14 2.15E-13 5.59E-13 3.59E-13 3.12E-13 1.10E-13 6.75E-14
2.15E-13 3.35E-13 8.48E-14 3.91E-13 6.52E-13 6.10E-13 1.88E-13 1.03E-12
3.41E-13 2.57E-13 4.73E-14 1.84E-13 2.24E-13 9.41E-13 8.24E-13 5.51E-13
2.10E-12 4.31E-13 4.58E-13 2.69E-13 3.61E-13 4.24E-13 2.46E-13 4.57E-13
5.08E-13 2.86E-13 4.53E-13 2.74E-13 1.68E-13 2.06E-13 3.14E-13 1.63E-13
2.13E-13 1.97E-13 2.94E-13 2.49E-13 2.29E-13 2.34E-13 2.22E-13 2.19E-13
1.96E-13 2.36E-13 2.07E-13 2.79E-13 2.68E-13 3.23E-13 2.14E-13 2.40E-13
1.96E-13 2.97E-13 3.97E-13 3.16E-13 2.83E-13 4.46E-13 3.16E-13 3.78E-13
5.22E-13 4.11E-13 4.58E-13 2.27E-13 2.60E-13 3.99E-13 2.45E-13 1.80E-13
2.25E-13 2.43E-13 2.73E-13 2.25E-13 3.71E-13 3.44E-13 3.62E-13 3.42E-13
2.21E-13 2.08E-13 2.09E-13 2.17E-13 3.82E-13 2.86E-13 3.57E-13 4.57E-13
4.34E-13 2.81E-13 2.47E-13 5.78E-13 3.91E-13 3.16E-13 2.67E-13 9.86E-13
1.12E-12 3.26E-13 3.26E-13 4.10E-13 4.92E-13 2.29E-13 4.56E-13 7.98E-13
6.66E-13 5.36E-13 3.42E-12 1.17E-12 3.99E-13 5.05E-13 8.48E-13 8.80E-13
1.14E-12 3.92E-13 4.93E-13 1.17E-12 4.43E-13 5.71E-13 4.76E-13 3.71E-13
4.07E-13 6.29E-13 3.95E-13 3.54E-13 3.71E-13 8.85E-13 3.93E-13 2.47E-13
4.79E-13 3.91E-13 6.29E-13 2.88E-13 6.54E-13 5.43E-13 3.35E-13 3.86E-13
4.89E-13 4.28E-13 4.87E-13 2.83E-13 3.39E-13 5.45E-13 4.06E-13 5.95E-13
4.07E-13 2.32E-13 7.43E-13 4.30E-13 3.19E-13 2.95E-13 5.75E-13 4.47E-13
4.17E-13 3.30E-13 3.13E-13 4.47E-13 6.73E-13 4.73E-13 2.45E-13 2.16E-13
3.06E-13 5.31E-13 3.59E-13 2.98E-13 3.51E-13 2.62E-13 3.13E-13 2.82E-13
2.04E-13 2.94E-13 2.54E-13 2.58E-13 3.26E-13 2.88E-13 2.61E-13 2.48E-13
2.23E-13 3.67E-13 2.24E-13 2.36E-13 2.47E-13 2.22E-13 2.96E-13 2.63E-13
2.16E-13 4.83E-13 2.59E-13 3.25E-13 1.94E-13 4.87E-13 2.60E-13 2.39E-13
2.00E-13 2.48E-13 3.61E-13 3.72E-13 2.36E-13 3.27E-13 2.29E-13 4.08E-13
2.23E-13 4.19E-13 3.51E-13 4.88E-13 2.63E-13 2.56E-13 2.80E-13 3.22E-13
5.05E-13 3.02E-13 2.91E-13 2.70E-13 5.82E-13 6.10E-13 3.87E-13 2.91E-13
4.94E-13 2.56E-13 2.56E-13 3.02E-13 2.57E-13 5.62E-13 3.06E-13 3.04E-13
2.63E-13 2.67E-13 2.66E-13 2.83E-13 2.95E-13 1.94E-13 3.38E-13 3.26E-13
2.31E-13 2.46E-13 2.22E-13 2.94E-13 2.52E-13 2.60E-13 3.14E-13 2.14E-13
2.41E-13 4.04E-13 2.73E-13 2.54E-13 2.51E-13 2.91E-13 2.97E-13 2.98E-13
2.80E-13 2.40E-13 2.66E-13 2.70E-13 3.37E-13 3.09E-13 2.24E-13 2.88E-13
2.90E-13 2.72E-13 2.87E-13 2.69E-13 3.00E-13 3.38E-13 2.28E-13 2.50E-13
3.15E-13 2.93E-13 2.91E-13 3.93E-13 2.93E-13 3.46E-13 3.63E-13 3.16E-13
4.57E-13 3.17E-13 3.08E-13 3.57E-13 2.85E-13 2.30E-13 2.91E-13 3.39E-13
2.58E-13 3.38E-13 2.58E-13 2.35E-13 2.50E-13 2.67E-13 1.94E-13 2.51E-13
5.57E-13 2.65E-13 2.87E-13 2.83E-13 2.58E-13 3.79E-13 2.82E-13 2.27E-13
2.39E-13 3.51E-13 2.37E-13 2.39E-13 2.90E-13 2.25E-13 3.64E-13 2.55E-13
2.83E-13 2.96E-13 2.67E-13 3.00E-13 3.38E-13 2.14E-13 3.09E-13 2.21E-13
2.22E-13 2.32E-13 2.94E-13 2.68E-13 3.03E-13 2.42E-13 2.20E-13 3.60E-13
2.38E-13 2.73E-13 3.07E-13 3.96E-13 3.08E-13 2.24E-13 2.46E-13 2.86E-13
4.22E-13 2.34E-13 2.62E-13 2.10E-13 2.27E-13 2.52E-13 2.24E-13 2.25E-13
2.53E-13 2.25E-13 2.54E-13 2.34E-13 2.37E-13 3.05E-13 2.57E-13 2.44E-13
4.33E-13 2.72E-13 2.39E-13 2.54E-13 2.98E-13 2.32E-13 2.83E-13 2.07E-13
3.06E-13 2.07E-13 2.78E-13 2.52E-13 2.17E-13 2.57E-13 2.18E-13 2.24E-13
2.09E-13 2.82E-13 2.35E-13 3.32E-13 1.97E-13 3.08E-13 2.24E-13 2.47E-13
2.19E-13 2.69E-13 2.06E-13 3.68E-13 2.81E-13 2.29E-13 4.48E-13 2.16E-13
3.21E-13 2.35E-13 2.87E-13 2.30E-13 2.74E-13 2.66E-13 2.48E-13 2.63E-13
2.88E-13 3.20E-13 3.23E-13 3.63E-13 2.55E-13 2.35E-13 2.57E-13 2.57E-13
2.38E-13 2.80E-13 2.39E-13 2.60E-13 2.84E-13 3.06E-13 3.19E-13 2.49E-13
2.43E-13 3.26E-13 2.98E-13 2.85E-13 2.47E-13 2.46E-13 2.23E-13 2.16E-13
2.73E-13 2.31E-13 2.57E-13 2.91E-13 3.08E-13 2.30E-13 2.84E-13 3.04E-13
2.41E-13 2.40E-13 2.11E-13 2.34E-13 2.35E-13 2.54E-13 2.73E-13 3.14E-13
3.00E-13 2.52E-13 3.39E-13 2.58E-13 2.93E-13 2.73E-13 3.77E-13 3.47E-13
2.49E-13 2.32E-13 3.14E-13 2.72E-13 3.62E-13 4.17E-13 3.81E-13 3.18E-13
3.27E-13 3.09E-13 3.75E-13 3.77E-13 2.68E-13 3.51E-13 4.20E-13 3.16E-13
3.60E-13 3.51E-13 2.89E-13 2.99E-13 3.66E-13 3.48E-13 3.51E-13 3.33E-13
3.05E-13 3.31E-13 4.53E-13 3.47E-13 4.74E-13 3.58E-13 3.29E-13 3.62E-13
4.03E-13 3.71E-13 4.41E-13 3.58E-13 6.05E-13 3.52E-13 6.45E-13 6.80E-13
4.28E-13 4.52E-13 4.11E-13 4.47E-13 3.51E-13 3.81E-13 5.00E-13 5.05E-13
2.82E-13 4.76E-13 3.89E-13 3.95E-13 4.47E-13 4.78E-13 4.24E-13 4.88E-13
3.72E-13 8.99E-13 4.91E-13 3.99E-13 3.85E-13 2.83E-13 5.30E-13 3.88E-13
3.97E-13 4.72E-13 4.96E-13 3.71E-13 3.36E-13 3.91E-13 4.42E-13 8.47E-13
6.04E-13 4.69E-13 4.50E-13 6.58E-13 4.31E-13 5.24E-13 3.26E-13 4.24E-13
3.62E-13 3.82E-13 4.73E-13 4.15E-13 2.98E-13 4.87E-13 3.70E-13 4.70E-13
3.81E-13 2.89E-13 3.57E-13 5.13E-13 3.43E-13 4.84E-13 3.95E-13 4.83E-13
3.12E-13 3.27E-13 4.87E-13 4.81E-13 3.58E-13 4.38E-13 4.70E-13 3.57E-13
3.25E-13 4.31E-13 4.07E-13 4.47E-13 3.68E-13 2.97E-13 4.99E-13 4.29E-13
4.14E-13 3.62E-13 3.26E-13 4.51E-13 6.15E-13 6.62E-13 8.05E-13 4.96E-13
3.76E-13 4.06E-13 5.28E-13 5.89E-13 2.98E-13 6.32E-13 5.59E-13 3.94E-13
4.45E-13 3.92E-13 3.88E-13 5.14E-13 3.02E-13 4.76E-13 5.41E-13 5.21E-13
2.99E-13 3.97E-13 5.09E-13 7.70E-13 3.72E-13 3.03E-13 2.90E-13 2.98E-13
2.70E-13 2.58E-13 3.11E-13 2.46E-13 3.04E-13 2.69E-13 3.87E-13 3.52E-13
5.01E-13 2.97E-13 3.44E-13 4.81E-13 3.27E-13 3.58E-13 2.92E-13 3.50E-13
4.62E-13 3.28E-13 4.07E-13 6.65E-13 7.75E-13 3.81E-13 5.02E-13 3.10E-13
3.01E-13 4.24E-13 5.15E-13 3.68E-13 4.53E-13 4.00E-13 2.81E-13 4.24E-13
3.31E-13 3.11E-13 5.45E-13 2.87E-13 2.52E-13 3.54E-13 2.82E-13 4.08E-13
3.84E-13 3.04E-13 3.21E-13 3.10E-13 6.10E-13 3.03E-13 3.46E-13 6.59E-13
4.12E-13 4.73E-13 3.26E-13 3.88E-13 2.78E-13 2.29E-13 4.03E-13 3.08E-13
3.35E-13 3.60E-13 3.05E-13 3.79E-13 3.74E-13 2.80E-13 3.11E-13 3.62E-13
4.16E-13 4.88E-13 5.67E-13 5.02E-13 5.66E-13 4.05E-13 3.09E-13 3.84E-13
8.28E-13 3.71E-13 4.38E-13 4.93E-13 4.78E-13 5.06E-13 4.20E-13 4.47E-13
3.90E-13 5.32E-13 3.13E-13 3.83E-13 2.74E-13 4.62E-13 3.51E-13 3.75E-13
4.03E-13 2.21E-13 3.64E-13 2.71E-13 3.90E-13 3.05E-13 3.95E-13 3.79E-13
3.92E-13 2.81E-13 3.50E-13 6.34E-13 3.57E-13 2.96E-13 4.24E-13 2.79E-13
3.11E-13 4.39E-13 3.06E-13 3.81E-13 3.13E-13 3.52E-13 3.51E-13 2.92E-13
2.94E-13 2.41E-13 3.96E-13 2.58E-13 3.83E-13 3.88E-13 4.89E-13 4.70E-13
4.57E-13 3.46E-13 3.97E-13 2.52E-13 4.47E-13 2.45E-13 3.52E-13 4.35E-13
3.98E-13 3.55E-13 3.77E-13 2.69E-13 3.73E-13 3.86E-13 4.24E-13 3.64E-13
3.52E-13 7.51E-13 9.65E-13 4.15E-13 3.73E-13 6.54E-13 5.38E-13 5.45E-13
3.99E-13 5.06E-13 3.01E-13 7.25E-13 2.46E-13 3.35E-13 5.55E-13 8.50E-13
3.98E-13 7.85E-13 4.24E-13 5.84E-13 3.76E-13 6.63E-13 3.82E-13 1.35E-12
6.94E-13 5.03E-13 6.52E-13 4.47E-13 2.98E-13 6.82E-13 6.44E-13 4.20E-13
4.27E-13 3.97E-13 1.34E-13 2.99E-13 2.44E-13 2.14E-13 2.56E-13 2.14E-13
1.52E-13 6.52E-13 1.19E-12 1.77E-12 1.13E-12 8.33E-13 2.80E-13 4.93E-13
1.40E-13 3.01E-13 1.08E-13 5.21E-14 7.87E-13 7.69E-13 1.81E-13 2.37E-12
2.39E-11 2.69E-11 4.06E-11 4.44E-11 4.70E-11 5.30E-11 3.20E-11 4.27E-11
2.96E-11 3.82E-11 4.64E-11 5.80E-11 6.41E-11 6.22E-11 6.57E-11 7.83E-11
6.40E-11 5.06E-11 8.53E-11 5.79E-11 6.51E-11 7.30E-11 6.64E-11 8.32E-11
5.56E-11 7.98E-11 7.11E-11 8.05E-11 9.07E-11 1.02E-10 7.92E-11 9.23E-11
7.64E-11 1.12E-10 1.05E-10 8.39E-11 9.57E-11 9.86E-11 1.04E-10 1.15E-10
1.25E-10 7.17E-11 6.58E-11 8.72E-11 6.53E-11 9.56E-11 1.30E-10 1.20E-10
1.20E-10 1.24E-10 1.22E-10 1.27E-10 1.26E-10 1.33E-10 1.20E-10 1.28E-10
1.20E-10 1.32E-10 1.25E-10 1.32E-10 1.36E-10 1.65E-10 1.55E-10 1.43E-10
1.43E-10 1.36E-10 1.28E-10 1.25E-10 1.33E-10 1.47E-10 1.37E-10 1.31E-10
1.31E-10 1.43E-10 1.56E-10 1.59E-10 1.40E-10 1.46E-10 1.94E-10 1.45E-10
1.71E-10 1.38E-10 1.62E-10 1.66E-10 1.77E-10 1.49E-10 1.60E-10 1.93E-10
1.61E-10 2.25E-10 1.67E-10 1.84E-10 1.88E-10 2.13E-10 2.09E-10 1.74E-10
1.89E-10 1.64E-10 2.02E-10 1.47E-10 1.50E-10 1.74E-10 1.52E-10 1.66E-10
1.58E-10 1.82E-10 1.77E-10 1.71E-10 1.78E-10 2.34E-10 1.88E-10 2.06E-10
1.96E-10 1.99E-10 2.14E-10 2.83E-10 2.18E-10 2.29E-10 2.34E-10 2.13E-10
1.95E-10 2.43E-10 2.30E-10 2.13E-10 2.25E-10 2.13E-10 2.09E-10 2.10E-10
2.39E-10 2.56E-10 2.04E-10 2.26E-10 2.58E-10 2.32E-10 2.53E-10 2.44E-10
2.53E-10 2.39E-10 2.58E-10 2.42E-10 2.36E-10 2.33E-10 2.24E-10 2.51E-10
2.39E-10 2.50E-10 2.69E-10 2.59E-10 2.66E-10 2.86E-10 2.54E-10 2.65E-10
2.57E-10 2.46E-10 2.45E-10 2.61E-10 2.29E-10 2.75E-10 2.73E-10 2.69E-10
2.59E-10 2.37E-10 2.81E-10 2.72E-10 2.58E-10 2.56E-10 2.84E-10 2.77E-10
3.03E-10 3.07E-10 3.10E-10 2.59E-10 2.86E-10 2.83E-10 2.54E-10 2.82E-10
2.53E-10 2.82E-10 3.13E-10 2.68E-10 2.72E-10 2.80E-10 2.98E-10 3.07E-10
3.04E-10 3.97E-10 2.33E-10 3.31E-10 3.12E-10 3.03E-10 2.79E-10 3.06E-10
3.08E-10 2.65E-10 3.16E-10 3.41E-10 3.44E-10 3.31E-10 3.12E-10 3.04E-10
2.77E-10 3.36E-10 3.19E-10 2.97E-10 3.08E-10 3.56E-10 3.45E-10 3.46E-10
2.83E-10 3.53E-10 3.15E-10 3.34E-10 3.60E-10 3.28E-10 3.08E-10 3.28E-10
3.57E-10 3.51E-10 3.44E-10 3.44E-10 3.53E-10 3.28E-10 3.54E-10 3.68E-10
3.52E-10 3.84E-10 3.74E-10 3.96E-10 3.07E-10 3.87E-10 3.99E-10 3.90E-10
3.99E-10 3.55E-10 3.35E-10 3.78E-10 4.15E-10 4.18E-10 4.10E-10 3.66E-10
4.09E-10 4.49E-10 3.77E-10 3.78E-10 4.21E-10 4.08E-10 4.03E-10 4.57E-10
3.51E-10 4.03E-10 3.69E-10 4.16E-10 3.93E-10 4.32E-10 3.70E-10 4.44E-10
4.18E-10 3.57E-10 3.88E-10 4.52E-10 3.60E-10 4.34E-10 4.13E-10 3.95E-10
4.35E-10 4.21E-10 4.69E-10 4.68E-10 3.98E-10 4.32E-10 4.15E-10 4.26E-10
4.88E-10 4.54E-10 4.51E-10 4.37E-10 4.08E-10 4.39E-10 4.75E-10 4.91E-10
4.48E-10 4.46E-10 4.06E-10 4.71E-10 4.85E-10 5.18E-10 3.96E-10 4.18E-10
4.83E-10 5.21E-10 5.43E-10 5.13E-10 5.20E-10 4.63E-10 4.96E-10 5.08E-10
4.78E-10 4.76E-10 5.33E-10 5.28E-10 5.67E-10 5.73E-10 5.12E-10 5.62E-10
5.36E-10 5.03E-10 5.23E-10 5.40E-10 6.08E-10 5.60E-10 5.71E-10 5.62E-10
5.51E-10 5.43E-10 5.63E-10 5.22E-10 4.85E-10 5.61E-10 5.69E-10 5.60E-10
5.52E-10 5.76E-10 5.46E-10 6.24E-10 6.57E-10 5.70E-10 6.22E-10 6.29E-10
6.47E-10 5.77E-10 6.67E-10 5.84E-10 6.83E-10 6.04E-10 6.60E-10 5.87E-10
6.19E-10 6.34E-10 6.59E-10 6.38E-10 6.25E-10 7.69E-10 6.83E-10 6.96E-10
6.88E-10 6.51E-10 6.38E-10 7.33E-10 6.57E-10 6.78E-10 6.34E-10 6.81E-10
7.56E-10 7.22E-10 7.22E-10 5.98E-10 7.35E-10 6.93E-10 6.81E-10 6.71E-10
7.33E-10 6.50E-10 7.91E-10 7.35E-10 6.88E-10 8.03E-10 7.39E-10 7.40E-10
7.10E-10 7.34E-10 7.73E-10 8.15E-10 7.23E-10 8.14E-10 7.48E-10 8.84E-10
7.96E-10 7.36E-10 7.75E-10 8.96E-10 8.37E-10 8.70E-10 8.58E-10 7.29E-10
8.77E-10 9.14E-10 8.22E-10 8.34E-10 8.38E-10 8.64E-10 9.41E-10 8.38E-10
8.48E-10 8.55E-10 8.27E-10 9.22E-10 7.78E-10 9.15E-10 9.36E-10 9.20E-10
8.67E-10 8.99E-10 8.40E-10 8.52E-10 9.08E-10 1.08E-09 9.75E-10 8.82E-10
9.05E-10 9.75E-10 1.01E-09 9.18E-10 9.80E-10 9.58E-10 8.61E-10 1.07E-09
1.03E-09 9.68E-10 1.01E-09 1.02E-09 1.02E-09 1.12E-09 9.92E-10 1.19E-09
1.03E-09 9.57E-10 9.87E-10 1.05E-09 1.07E-09 1.16E-09 9.10E-10 1.06E-09
9.79E-10 1.25E-09 1.22E-09 1.15E-09 1.14E-09 1.16E-09 1.14E-09 1.16E-09
1.04E-09 1.23E-09 1.16E-09 1.09E-09 1.26E-09 1.24E-09 1.18E-09 1.16E-09
1.16E-09 1.21E-09 1.21E-09 1.14E-09 1.19E-09 1.23E-09 1.27E-09 1.10E-09
1.42E-09 1.42E-09 1.26E-09 1.27E-09 1.52E-09 1.25E-09 1.29E-09 1.13E-09
1.40E-09 1.28E-09 1.40E-09 1.26E-09 1.51E-09 1.41E-09 1.42E-09 1.44E-09
1.36E-09 1.38E-09 1.38E-09 1.23E-09 1.36E-09 1.43E-09 1.37E-09 1.58E-09
1.42E-09 1.55E-09 1.49E-09 1.29E-09 1.40E-09 1.38E-09 1.18E-09 1.63E-09
1.52E-09 1.41E-09 1.38E-09 1.55E-09 1.58E-09 1.58E-09 1.51E-09 1.71E-09
1.50E-09 1.53E-09 1.67E-09 1.52E-09 1.71E-09 1.70E-09 1.86E-09 1.63E-09
1.71E-09 1.89E-09 1.93E-09 1.91E-09 1.73E-09 1.65E-09 1.88E-09 1.64E-09
1.79E-09 1.79E-09 1.78E-09 1.85E-09 1.86E-09 1.92E-09 1.95E-09 1.94E-09
1.93E-09 1.85E-09 1.64E-09 1.90E-09 1.95E-09 1.95E-09 1.91E-09 1.75E-09
2.14E-09 2.09E-09 2.47E-09 2.40E-09 2.46E-09 2.32E-09 2.18E-09 2.80E-09
2.47E-09 2.04E-09 2.31E-09 2.19E-09 2.36E-09 2.04E-09 2.17E-09 2.30E-09
2.23E-09 1.96E-09 2.53E-09 2.39E-09 2.50E-09 2.17E-09 2.28E-09 2.41E-09
2.71E-09 2.42E-09 2.30E-09 2.42E-09 2.42E-09 2.58E-09 2.42E-09 2.35E-09
2.41E-09 2.39E-09 2.43E-09 2.71E-09 2.48E-09 2.54E-09 2.27E-09 2.74E-09
2.74E-09 2.93E-09 2.51E-09 2.82E-09 2.53E-09 3.12E-09 2.94E-09 2.92E-09
2.84E-09 2.70E-09 3.04E-09 3.35E-09 3.04E-09 2.97E-09 3.24E-09 3.10E-09
3.18E-09 3.16E-09 3.75E-09 3.00E-09 2.90E-09 3.24E-09 3.50E-09 3.52E-09
3.70E-09 3.76E-09 3.76E-09 4.18E-09 3.81E-09 3.63E-09 3.68E-09 3.92E-09
3.80E-09 5.15E-09 4.31E-09 4.88E-09 4.11E-09 4.67E-09 4.54E-09 4.61E-09
4.47E-09 5.36E-09 3.83E-09 4.90E-09 4.15E-09 4.88E-09 4.24E-09 4.96E-09
5.18E-09 4.14E-09 4.44E-09 4.89E-09 6.03E-09 5.48E-09 5.01E-09 4.05E-09
4.02E-09 5.08E-09 5.05E-09 5.69E-09 5.63E-09 5.38E-09 5.82E-09 5.30E-09
5.25E-09 7.19E-09 5.45E-09 6.44E-09 5.84E-09 6.54E-09 5.65E-09 7.08E-09
5.64E-09 6.48E-09 7.56E-09 6.54E-09 6.00E-09 7.14E-09 6.96E-09 9.53E-09
6.28E-09 7.05E-09 7.74E-09 8.16E-09 9.52E-09 9.52E-09 8.41E-09 8.73E-09
9.36E-09 9.03E-09 8.53E-09 8.93E-09 9.57E-09 1.15E-08 9.86E-09 9.71E-09
9.90E-09 1.11E-08 1.05E-08 1.44E-08 1.21E-08 1.28E-08 1.11E-08 1.22E-08
1.20E-08 1.19E-08 1.22E-08 1.23E-08 1.37E-08 1.72E-08 1.51E-08 1.42E-08
1.46E-08 1.54E-08 1.81E-08 1.53E-08 1.72E-08 1.71E-08 1.76E-08 1.57E-08
2.16E-08 2.11E-08 1.89E-08 1.80E-08 1.81E-08 2.44E-08 2.41E-08 2.37E-08
2.42E-08 2.66E-08 2.99E-08 2.60E-08 2.53E-08 2.72E-08 3.68E-08 3.39E-08
3.50E-08 3.42E-08 3.38E-08 3.71E-08 4.78E-08 4.15E-08 3.73E-08 4.11E-08
3.58E-08 4.58E-08 5.67E-08 4.93E-08 4.20E-08 4.69E-08 5.63E-08 4.62E-08
6.55E-08 5.18E-08 5.96E-08 5.21E-08 7.21E-08 9.22E-08 5.74E-08 6.35E-08
6.34E-08 1.05E-07 9.78E-08 7.91E-08 1.01E-07 9.63E-08 8.25E-08 9.46E-08
1.20E-07 1.04E-07 2.02E-07 1.52E-07 9.91E-08 1.46E-07 1.72E-07 1.72E-07
1.54E-07 1.24E-07 1.55E-07 1.98E-07 1.48E-07 2.03E-07 2.24E-07 2.15E-07
1.80E-07 1.76E-07 2.14E-07 2.46E-07 2.16E-07 2.81E-07 2.11E-07 2.64E-07
2.96E-07 2.64E-07 4.22E-07 2.91E-07 3.71E-07 3.90E-07 3.24E-07 3.57E-07
2.74E-07 3.64E-07 3.58E-07 4.70E-07 3.78E-07 4.25E-07 5.32E-07 4.73E-07
5.61E-07 5.56E-07 4.87E-07 4.01E-07 7.22E-07 4.95E-07 5.62E-07 6.38E-07
6.20E-07 6.34E-07 8.91E-07 7.37E-07 8.24E-07 5.86E-07 8.17E-07 9.19E-07
9.00E-07 7.68E-07 7.49E-07 1.21E-06 8.45E-07 8.16E-07 8.76E-07 1.33E-06
1.12E-06 9.46E-07 1.11E-06 1.18E-06 1.19E-06 1.10E-06 1.38E-06 1.19E-06
1.24E-06 1.58E-06 1.22E-06 1.39E-06 1.47E-06 1.77E-06 1.43E-06 1.58E-06
2.00E-06 2.13E-06 1.31E-06 2.02E-06 1.40E-06 1.85E-06 1.79E-06 1.97E-06
2.49E-06 1.86E-06 2.18E-06 2.12E-06 2.57E-06 2.42E-06 2.15E-06 2.37E-06
3.09E-06 3.06E-06 2.81E-06 2.84E-06 2.72E-06 2.98E-06 3.72E-06 3.09E-06
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5.19E-06 3.95E-06 4.21E-06 4.18E-06 4.70E-06 4.12E-06 5.86E-06 5.59E-06
3.91E-06 5.97E-06 4.33E-06 5.10E-06 5.59E-06 5.23E-06 5.90E-06 5.62E-06
4.46E-06 6.46E-06 5.00E-06 5.19E-06 7.63E-06 6.91E-06 5.89E-06 7.04E-06
6.18E-06 6.33E-06 8.87E-06 9.69E-06 8.87E-06 8.56E-06 8.54E-06 1.06E-05
8.10E-06 8.45E-06 7.74E-06 1.04E-05 8.38E-06 9.02E-06 1.10E-05 1.17E-05
1.07E-05 1.24E-05 9.15E-06 1.27E-05 1.38E-05 1.34E-05 1.24E-05 1.42E-05
1.19E-05 1.32E-05 1.46E-05 1.80E-05 1.38E-05 1.49E-05 1.35E-05 1.74E-05
1.47E-05 1.47E-05 1.65E-05 1.72E-05 1.51E-05 1.20E-05 1.64E-05 2.08E-05
1.97E-05 1.83E-05 1.70E-05 1.83E-05 1.77E-05 1.87E-05 2.12E-05 2.15E-05
2.04E-05 1.99E-05 1.91E-05 2.21E-05 1.84E-05 1.56E-05 1.97E-05 1.87E-05
1.72E-05 2.45E-05 2.10E-05 2.60E-05 1.99E-05 2.71E-05 2.19E-05 2.41E-05
2.70E-05 2.17E-05 2.19E-05 2.31E-05 2.50E-05 2.69E-05 2.94E-05 3.26E-05
2.61E-05 3.05E-05 2.51E-05 2.58E-05 3.16E-05 2.89E-05 3.68E-05 2.92E-05
2.83E-05 3.58E-05 2.86E-05 4.19E-05 3.36E-05 3.48E-05 4.51E-05 4.57E-05
3.84E-05 4.34E-05 4.26E-05 4.48E-05 3.89E-05 4.53E-05 5.77E-05 4.67E-05
4.53E-05 4.59E-05 5.01E-05 5.41E-05 4.99E-05 5.09E-05 5.19E-05 5.20E-05
4.17E-05 6.14E-05 5.90E-05 7.15E-05 5.36E-05 6.78E-05 6.19E-05 6.33E-05
6.34E-05 6.73E-05 7.49E-05 8.14E-05 7.65E-05 9.31E-05 8.63E-05 9.02E-05
1.07E-04 9.12E-05 8.08E-05 1.02E-04 1.03E-04 1.14E-04 9.56E-05 1.18E-04
1.18E-04 1.20E-04 1.29E-04 1.35E-04 1.25E-04 1.34E-04 1.64E-04 1.70E-04
1.24E-04 1.98E-04 2.08E-04 1.50E-04 1.86E-04 2.29E-04 2.49E-04 2.36E-04
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rms dE/dt= 8.2475E+00; max dE/dt= 1.5150E+02; dE/dt below (all hartree)
1 -3.898539368660 -0.872197485775 1.436368053947
2 -0.176282677595 -0.022959392123 0.157365987160
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13 -5.505612273351 3.248459875608 -1.883965690126
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27 -1.529785329550 0.298716265284 0.248671702332
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131 15.74597053095867 0.64884957595812 6.22941821840830
132 15.29230479332563 4.92028185364704 5.87706049396744
133 13.18519946694712 3.97386471474185 8.36156717368965
134 15.51300343994018 4.63898775988951 12.67912613528429
135 14.46911884435186 1.45896696458855 11.30599383063779
136 18.10366856903180 5.40313848780209 0.92862344943095
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138 16.06601690671391 6.31305700460553 4.23168874094414
139 13.47284114715714 3.62474745985552 3.33710577964564
140 16.10255553461263 7.23607075228362 6.78776579144461
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142 17.91888539335185 8.28382257491231 9.74496763289164
143 17.04458537111684 7.76908132057264 12.41188741152868
144 18.08947237862455 5.24255521876691 3.81597516936941
145 14.72662282417826 8.62827248681888 3.86838276339932
146 17.54612471245660 8.83123523011032 4.54541420077820
147 14.55099737548257 9.43118883199481 6.73083754235715
148 15.96720258819948 11.22078148309282 8.67947990693985
149 15.01879849471147 8.70068297933350 8.87604172271619
150 15.85825346778613 9.90232376763783 11.49628807155558
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152 16.38899704091356 11.22544882607258 0.46468955724243
153 13.57965662506544 10.83099166795426 1.14438804775261
154 25.67047529047185 0.13184132645686 2.22441121326995
155 16.33485586234830 11.29572567608217 5.73503991472606
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175 19.93684446881687 7.35342109006054 11.55136271871680
176 19.86003333863562 7.40809567925206 1.16505770952013
177 17.28910080219383 7.98937990921750 1.82355312763652
178 22.18170308942669 13.03944501332193 4.09041493657952
179 17.81852418402127 9.67909142054856 7.39809423000984
180 20.50626031234805 9.42665484167162 6.59680478724399
181 19.75988549355554 7.56958574635188 8.60813623567775
182 21.28317288949388 10.29504734122081 13.04971316787754
183 18.45262940125198 9.87672005757741 12.44709251286175
184 19.03306017421540 12.78567490787934 13.25427614304776
185 17.48288888271363 11.11996687472992 3.30136726768631
186 20.19981590756241 13.32041906070371 2.40950470058173
187 19.98311784064482 11.29945955046598 4.77692774784015
188 18.28036443950173 12.06170333538969 7.05671142920426
189 18.38312599665047 11.45348186879819 9.75923636714406
190 20.00992172461431 0.92675651223892 8.59240062220311
191 16.17003197883435 13.02557633703920 11.58483423551453
192 18.66803394740091 0.94262547837011 11.33306441992042
193 23.23038838065133 0.78446922768440 2.24668110691625
194 22.64043622800919 5.59759599865784 2.46324582117729
195 24.89422947660885 13.09065243344276 5.12745854088606
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213 23.15117690265191 10.47627360149221 11.33199759866790
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216 24.14772130515977 9.87631999960772 0.40308062990955
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219 20.19821567568365 0.44868723845454 5.88851548716635
220 25.27055067343437 0.14571000273958 8.08726075913611
221 20.69495432138707 11.17264117407297 8.28155557975084
222 22.96541665205731 0.65725079332170 8.97605621513970
223 21.14982023292920 12.95329919718115 10.54615039353224
224 21.93353379555982 0.17251388670909 12.93582999917130
225 22.33679222901141 3.15574616671754 0.27506207960746
226 25.44057531055434 4.55782933310424 5.97568811876268
227 23.65911717150679 3.65155134382502 7.74694477958304
228 14.19041179213168 2.77982502786171 6.48661548712459
229 25.22201030644483 2.23427930985560 9.92499371925396
230 13.15639529312915 4.25406531671556 10.99634896209460
231 21.09994633937401 2.08479098184660 11.30732735720343
232 13.66406885667089 3.34177312262527 0.60310961475657
233 24.37002018365309 6.35311614263756 1.01850313995555
234 13.04304553504917 7.04484304276987 5.14114052344960
235 22.76525431455373 3.65875238727951 10.18063076188845
236 13.62819699205499 6.60775304034782 7.59358922453366
237 24.23893452225001 5.58420205783248 8.93845076598846
238 14.79263238917778 6.99736949703284 11.03608805375087
239 23.70432372208221 5.33199484552483 11.95488785748152
240 13.24854197881535 6.26120949173318 12.96876810534278
241 13.52151486680324 10.92247159035763 4.26862742681255
242 15.11481240743804 12.82821440532347 3.24935973162608
243 24.86502524482119 9.80537638631531 5.74846852724212
244 13.47550820028843 11.03942187016486 8.90511260184729
245 25.17667040321284 8.72561992611110 8.84750425421135
246 12.96330064642349 9.91299198016300 11.43321226500049
247 22.19557176570942 7.36955676150486 0.00635647662963
248 12.78207438615209 8.51398926014295 2.21827699106797
249 24.51990856963179 11.28505746355700 3.02266021546612
250 24.45216542009693 3.76863497628881 1.76901189110157
251 13.84916234398266 12.31800714130701 6.78975274602742
252 14.32176415884789 1.05744211567230 8.80603157801973
253 23.91422080351501 11.22491541544633 8.99885951941226
254 24.87155952499285 13.03544443362499 10.89646782232765
255 24.47576884030888 12.53123803915393 13.26627788213858
256 24.71833732260003 1.94397057651429 12.79154242476832
cartesian forces (hartree/bohr) at end:
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2 0.00349300259642 0.00090024452401 -0.00622451531005
3 0.40117186235838 -0.04218911226415 0.40668782051001
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183 -0.02405849878459 0.03145520602533 -0.03460203783244
184 0.01395935154462 -0.00073549138867 0.05987136622016
185 -0.04838243955867 0.00915770405789 0.05003665517450
186 0.05355299152931 0.00166565541730 -0.00674920406214
187 -0.02236232947708 0.02547027077642 0.00760517524528
188 0.04929063774728 0.06749762437550 0.01108732542927
189 0.00322722757497 0.00392049406326 -0.01833493947128
190 -0.00210785058783 0.00649885467222 -0.01745491432283
191 0.04628823440949 -0.04026438483707 0.00271650727318
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193 0.04468901329484 -0.01572300782467 -0.08562364948586
194 0.01302096732767 -0.00425098223084 0.03483072148855
195 -0.06225356652087 -0.02470250870431 -0.05312863606925
196 0.06350750448678 -0.00267723521875 -0.03848457976351
197 -0.01599228068661 0.02815965119490 0.01925844290507
198 -0.06092125567352 -0.00314750330894 0.03651356858685
199 0.00677841769320 0.01250604439565 -0.00825037007563
200 0.00580930899653 0.00902165278897 0.04486699827367
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202 0.01671001364934 -0.00468762583844 0.02229555131936
203 -0.08421699697748 -0.01054596483309 0.00110919661931
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205 0.04083582815045 0.01892701734727 -0.00279115165548
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207 -0.04514686738707 0.07425532668735 -0.05384862809653
208 0.08125410618599 -0.01073606538542 -0.03798481158108
209 0.06296217226232 -0.02713507287182 -0.04011487301579
210 0.01089367766450 0.00090847404315 0.01841523083051
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214 -0.09239995936542 0.00735842321681 0.11699680917414
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221 0.01317964753669 0.08575327048112 -0.01108990761616
222 -0.02078779616459 0.00536565698952 -0.00156616266195
223 0.00835273508777 -0.02806666514203 -0.00992427301723
224 0.01999065533720 -0.00079812763857 0.00694918078291
225 0.00065880149098 0.01083863131647 -0.01163402253946
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227 -0.02637816915883 -0.08947588061252 -0.06382844574854
228 -0.02035940307723 -0.05525909624196 -0.02814961730315
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230 0.11249174941740 -0.03462079805193 -0.05155623421575
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232 -0.03509905747426 -0.00644724422451 0.02610472764577
233 0.02224928523663 -0.02322372522047 -0.09397208951738
234 0.17193101503518 -0.10808005636161 -0.01635766777952
235 0.08405189292632 -0.03456107637398 -0.01000582707472
236 0.01450692588588 -0.01406690935754 0.03405766212048
237 0.01721736274616 0.06211006215736 0.04268038469114
238 -0.01672486409778 0.02600604854602 0.02185157648777
239 0.03959756486862 0.00907137436124 0.01692661917639
240 0.05349585040407 0.02641254299236 0.04000270182432
241 0.12756487556320 -0.04768268742290 -0.05444203144623
242 0.02527047563609 -0.08219445481727 0.03529950762601
243 -0.17259904546897 -0.02184419366228 -0.09494986385823
244 0.16575290699685 -0.11763664872974 0.12628560443385
245 -0.02316887649784 -0.02437433923960 -0.11797832174658
246 0.15454446104155 -0.02695499887360 -0.09300447850542
247 -0.00248911688970 -0.01093247578879 -0.00507481087900
248 2.99005167802724 0.47151886134515 1.47001774770096
249 -0.02504897310585 0.01487492922374 0.01071400308820
250 0.03140991077391 -0.00432319924337 -0.00631101493738
251 -0.03811320628135 0.03397521795860 -0.04472175176132
252 -0.02238593566864 -0.00845050594990 -0.05103825000247
253 -0.00328605325870 -0.01560599221698 -0.03278346583706
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255 -0.08789215095566 -0.02838476346655 0.04270600770455
256 -0.03933246026306 -0.04143709907997 -0.02027856543009
frms,max,avg= 1.8009960E-01 3.0059793E+00 4.670E-06 1.084E-05 -2.017E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 3.97735785233958 1.77921207036605 -2.92995539982591
2 0.17961740024386 0.04629243080201 -0.32007741961425
3 20.62908485713480 -2.16945119687113 20.91272680577369
4 -0.93871581034525 -0.20636059800540 0.19808158877295
5 11.96085483531595 -0.05817791743403 -5.50170315730185
6 -0.47433267759249 0.11384286786992 -0.52944479006224
7 12.42486673650464 1.72023655366406 -1.84175200076335
8 -0.74294565412979 -0.24737990558537 0.44275066604363
9 1.44451641718154 2.40784649886735 0.54622145996307
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11 2.26124011348402 1.94295952840263 -1.06900053904258
12 -0.07436430601274 0.03743129418567 -0.04362621027360
13 5.61702063923529 -6.62922853402200 3.84537839410346
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15 5.04517877437984 5.33601977947648 0.52589143670124
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25 0.76765615584663 0.39938060092438 -0.45977533689996
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27 1.56056777523813 -0.61010542565101 -0.50639203292347
28 -0.89111087850359 0.25660252080660 0.18216897912370
29 8.90568278249971 2.12017950264102 5.99668576913888
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101 0.76735844802163 -0.48608620945903 0.09644619710420
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103 0.24906421776569 0.05696168268364 0.02100054554810
104 0.69335602221962 -0.63695286649744 -0.51441570261657
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199 0.34856022296294 0.64308660519773 -0.42425105138849
200 0.29872665432288 0.46391199981295 2.30715362047404
201 -3.76966656616310 1.53564801623886 2.32400469418562
202 0.85926337781939 -0.24104739208588 1.14648324884952
203 -4.33061174043531 -0.54229527007008 0.05703717865087
204 6.25328758183095 1.20444541457074 1.15060244672596
205 2.09986253565928 0.97326628207140 -0.14352677680741
206 -0.69408271616119 1.78635749256729 0.09655249623053
207 -2.32154506770910 3.81836210127610 -2.76900755679462
208 4.17825378292364 -0.55207063268490 -1.95325738146691
209 3.23764480079279 -1.39534143194040 -2.06278953516621
210 0.56017538125964 0.04671560965528 0.94694916346581
211 -5.17726384056084 -0.54842077881080 -1.99010797172566
212 -0.90867211373641 -0.32962670318246 1.26543789443303
213 1.00388737514228 -0.42669112440494 -0.41202727830735
214 -4.75139654944772 0.37838530364996 6.01621731464106
215 1.72177530749375 -1.12399765691257 -0.22010377618537
216 -1.41742210107155 -0.56458265785337 0.68958391969680
217 0.54844295210971 4.39950181198128 2.35107876185383
218 -2.55420220130761 0.59615690985979 -1.68519982995550
219 2.66896237615268 1.06977873949465 0.47330693022842
220 -9.77929612852951 0.65869400573255 5.07478119960850
221 0.67772466848290 4.40961009361985 -0.57026593023421
222 -1.06895136800286 0.27591315278280 -0.08053531537198
223 0.42951487151146 -1.44324582852853 -0.51032659422902
224 1.02796074200345 -0.04104136986596 0.35734121335311
225 0.03387693190047 0.55734478447260 -0.59824544220368
226 -6.41031637076471 4.50649978829629 -3.83793313551805
227 -1.35641988138058 -4.60103438703683 -3.28219037074299
228 -1.04692251159337 -2.84153673889931 -1.44751139979927
229 -5.34962410300793 -5.02482718436258 0.20664860335459
230 5.78455784714551 -1.78027286519144 -2.65112793379523
231 -0.20985270864993 -0.12378563529134 1.47623172994963
232 -1.80486595142878 -0.33153059992861 1.34235895461653
233 1.14410415141959 -1.19421186584582 -4.83223872546808
234 8.84104751984258 -5.55769948804614 -0.84114502623578
235 4.32212174948327 -1.77720185329407 -0.51452027212661
236 0.74597605962844 -0.72334950190272 1.75131525373871
237 0.88535231513651 3.19382754112860 2.19471343865640
238 -0.86002701851718 1.33728467171353 1.12365314700366
239 2.03618848293240 0.46646878564409 0.87040168091898
240 2.75086699999982 1.35818745482069 2.05702146106992
241 6.55964909231907 -2.45194216583569 -2.79952158134089
242 1.29945999505656 -4.22660844966401 1.81517351179924
243 -8.87539902302326 -1.12327350688513 -4.88251789941118
244 8.52335645788709 -6.04911918470238 6.49386633146597
245 -1.19139143136466 -1.25337881264747 -6.06668871616503
246 7.94699504168680 -1.38608165542463 -4.78248217086555
247 -0.12799552599519 -0.56217046085851 -0.26095724570867
248 153.75462633553391 24.24647268441634 75.59134551597032
249 -1.28806987794955 0.76489955052325 0.55093614384302
250 1.61516241667825 -0.22230782468521 -0.32452540891718
251 -1.95985970185807 1.74707580483691 -2.29968474513736
252 -1.15113099856994 -0.43454245096185 -2.62449211684773
253 -0.16897563832200 -0.80249231795890 -1.68579345193327
254 -9.33811301093425 -1.05113571186845 1.14857370690919
255 -4.51959574054265 -1.45960310067305 2.19603102687089
256 -2.02255625715256 -2.13078112739259 -1.04276567299363
frms,max,avg= 9.2610930E+00 1.5457366E+02 2.401E-04 5.575E-04 -1.037E-03 e/A
length scales= 50.400000000000 25.200000000000 25.200000000000 bohr
= 26.670531312936 13.335265656468 13.335265656468 angstroms
Fermi (or HOMO) energy (hartree) = 0.32270 Average Vxc (hartree)= -0.38945
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 2048, wtk= 0.50000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
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0.17823 0.17886 0.17891 0.17997 0.18031 0.18114 0.18196 0.18282
0.18720 0.18876 0.18891 0.18928 0.18945 0.19003 0.19072 0.19181
0.19191 0.19262 0.19306 0.19369 0.19399 0.19540 0.19595 0.19689
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0.21922 0.21987 0.22067 0.22119 0.22340 0.22447 0.22491 0.22625
0.22800 0.22892 0.22902 0.22987 0.23001 0.23182 0.23248 0.23259
0.23275 0.23362 0.23367 0.23407 0.23424 0.23432 0.23470 0.23480
0.23507 0.23526 0.23545 0.23562 0.23587 0.23605 0.23638 0.23647
0.23668 0.23697 0.23718 0.23761 0.23774 0.23808 0.23837 0.23898
0.23918 0.23992 0.24008 0.24037 0.24064 0.24112 0.24156 0.24177
0.24199 0.24223 0.24293 0.24317 0.24356 0.24397 0.24415 0.24476
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1.99998 1.99998 1.99998 1.99998 1.99998 1.99998 1.99998 1.99998
1.99998 1.99997 1.99997 1.99997 1.99997 1.99997 1.99997 1.99997
1.99996 1.99996 1.99996 1.99996 1.99995 1.99995 1.99995 1.99995
1.99995 1.99994 1.99994 1.99993 1.99993 1.99993 1.99993 1.99992
1.99992 1.99992 1.99991 1.99991 1.99991 1.99990 1.99990 1.99989
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2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
1.99999 1.99999 1.99999 1.99999 1.99999 1.99999 1.99999 1.99999
1.99999 1.99999 1.99999 1.99999 1.99999 1.99999 1.99999 1.99999
1.99999 1.99999 1.99999 1.99999 1.99999 1.99999 1.99999 1.99999
1.99999 1.99999 1.99999 1.99998 1.99998 1.99998 1.99998 1.99998
1.99998 1.99998 1.99998 1.99998 1.99998 1.99998 1.99997 1.99997
1.99997 1.99997 1.99997 1.99997 1.99997 1.99997 1.99996 1.99996
1.99996 1.99996 1.99996 1.99996 1.99995 1.99995 1.99995 1.99995
1.99994 1.99994 1.99994 1.99994 1.99994 1.99993 1.99993 1.99992
1.99992 1.99992 1.99992 1.99991 1.99991 1.99990 1.99990 1.99989
1.99989 1.99988 1.99987 1.99986 1.99986 1.99985 1.99985 1.99985
1.99984 1.99983 1.99982 1.99982 1.99981 1.99980 1.99980 1.99979
1.99978 1.99976 1.99975 1.99974 1.99972 1.99971 1.99970 1.99969
1.99967 1.99966 1.99964 1.99961 1.99960 1.99958 1.99956 1.99954
1.99953 1.99952 1.99950 1.99949 1.99946 1.99943 1.99940 1.99937
1.99936 1.99935 1.99930 1.99927 1.99922 1.99920 1.99913 1.99912
1.99909 1.99904 1.99896 1.99895 1.99891 1.99888 1.99882 1.99880
1.99878 1.99871 1.99862 1.99860 1.99849 1.99842 1.99836 1.99832
1.99822 1.99816 1.99808 1.99805 1.99794 1.99784 1.99764 1.99760
1.99749 1.99731 1.99718 1.99710 1.99706 1.99688 1.99675 1.99670
1.99655 1.99636 1.99625 1.99593 1.99585 1.99562 1.99548 1.99522
1.99495 1.99479 1.99468 1.99450 1.99423 1.99414 1.99377 1.99358
1.99320 1.99307 1.99301 1.99245 1.99234 1.99222 1.99181 1.99160
1.99112 1.99101 1.99051 1.99005 1.98953 1.98881 1.98868 1.98809
1.98751 1.98719 1.98677 1.98636 1.98544 1.98496 1.98411 1.98397
1.98356 1.98250 1.98201 1.98178 1.98104 1.98070 1.97984 1.97950
1.97792 1.97755 1.97654 1.97588 1.97460 1.97407 1.97337 1.97230
1.97160 1.97065 1.97018 1.96886 1.96837 1.96723 1.96684 1.96556
1.96472 1.96380 1.96223 1.96171 1.96055 1.95877 1.95751 1.95598
1.95325 1.95284 1.95145 1.95012 1.94882 1.94761 1.94677 1.94519
1.94392 1.94224 1.94088 1.93722 1.93577 1.93512 1.93025 1.92813
1.92640 1.92413 1.92292 1.92128 1.91760 1.91458 1.91176 1.90704
1.90658 1.90487 1.90248 1.89769 1.89395 1.89123 1.89010 1.88746
1.88237 1.88074 1.87688 1.87312 1.86801 1.86344 1.85665 1.85428
1.85209 1.84796 1.84711 1.84098 1.83436 1.83115 1.82584 1.82398
1.81193 1.80982 1.80096 1.79995 1.79149 1.79033 1.77993 1.77529
1.76941 1.76710 1.76241 1.75653 1.75360 1.74395 1.72951 1.72686
1.72010 1.71823 1.71213 1.70099 1.69816 1.68973 1.68241 1.67149
1.66633 1.65431 1.64558 1.63331 1.62510 1.62305 1.61698 1.60414
1.59259 1.59003 1.57301 1.56730 1.56120 1.56019 1.55092 1.54116
1.52438 1.51982 1.51303 1.51157 1.49157 1.48847 1.48516 1.46645
1.45840 1.45202 1.44449 1.43218 1.42909 1.40069 1.39870 1.39381
1.39159 1.37776 1.37261 1.34754 1.33898 1.32693 1.32141 1.31523
1.30588 1.30035 1.29068 1.27637 1.25752 1.24952 1.23427 1.22436
1.21905 1.20873 1.20138 1.17536 1.17188 1.16812 1.14928 1.14522
1.14126 1.12339 1.11698 1.10107 1.09664 1.08797 1.07687 1.07160
1.06625 1.04843 1.03514 1.02881 1.01091 1.00469 1.00338 0.98151
0.97375 0.96941 0.95000 0.94105 0.91692 0.90618 0.90175 0.87440
0.85985 0.85066 0.84867 0.82945 0.82319 0.81206 0.80023 0.79396
0.77780 0.77140 0.75759 0.74647 0.73857 0.72067 0.71984 0.71274
0.70301 0.69473 0.68470 0.66783 0.65597 0.64699 0.63250 0.61809
0.61357 0.59314 0.57740 0.56348 0.55740 0.55164 0.54629 0.53504
0.52200 0.51181 0.50003 0.49888 0.48040 0.47627 0.46885 0.45689
0.45124 0.43817 0.42356 0.41809 0.41121 0.40514 0.39074 0.38590
0.38085 0.36191 0.36016 0.35352 0.34932 0.33366 0.33060 0.32312
0.32048 0.31185 0.30829 0.30276 0.29900 0.29211 0.28023 0.27339
0.26555 0.25991 0.25187 0.24593 0.23924 0.23546 0.22832 0.22179
0.21529 0.21340 0.20692 0.20392 0.20128 0.19808 0.19381 0.19063
0.18391 0.18065 0.17834 0.17468 0.17223 0.16905 0.16649 0.16134
0.15903 0.15421 0.14915 0.14551 0.14349 0.13759 0.13461 0.13194
0.12786 0.12231 0.12054 0.11469 0.11328 0.10927 0.10508 0.10442
0.09690 0.09539 0.09454 0.09314 0.08675 0.08560 0.08298 0.07906
0.07789 0.07517 0.07257 0.07085 0.06885 0.06684 0.06497 0.06252
0.06172 0.05846 0.05457 0.05411 0.05380 0.05113 0.04969 0.04852
0.04688 0.04491 0.04420 0.04296 0.04095 0.04079 0.03818 0.03654
0.03600 0.03384 0.03223 0.03086 0.03063 0.02922 0.02887 0.02782
0.02751 0.02642 0.02569 0.02533 0.02260 0.02111 0.02053 0.02002
0.01958 0.01942 0.01835 0.01730 0.01675 0.01609 0.01565 0.01551
0.01408 0.01361 0.01331 0.01272 0.01240 0.01198 0.01147 0.01079
0.01020 0.00969 0.00950 0.00933 0.00889 0.00854 0.00788 0.00768
0.00738 0.00718 0.00678 0.00661 0.00629 0.00583 0.00571 0.00560
0.00541 0.00530 0.00508 0.00472 0.00466 0.00436 0.00423 0.00396
0.00368 0.00367 0.00346 0.00340 0.00310 0.00294 0.00291 0.00290
0.00271 0.00262 0.00251 0.00229 0.00221 0.00215 0.00201 0.00197
0.00186 0.00171 0.00168 0.00159 0.00156 0.00146 0.00136 0.00132
0.00131 0.00127 0.00127 0.00117 0.00111 0.00105 0.00102 0.00099
0.00095 0.00090 0.00085 0.00084 0.00081 0.00078 0.00075 0.00071
0.00070 0.00064 0.00060 0.00058 0.00055 0.00053 0.00051 0.00048
0.00047 0.00045 0.00044 0.00041 0.00041 0.00039 0.00037 0.00036
0.00033 0.00032 0.00031 0.00029 0.00029 0.00028 0.00026 0.00025
0.00024 0.00024 0.00023 0.00022 0.00021 0.00021 0.00020 0.00019
0.00019 0.00018 0.00017 0.00017 0.00016 0.00016 0.00016 0.00015
0.00014 0.00014 0.00013 0.00013 0.00012 0.00012 0.00011 0.00011
0.00011 0.00010 0.00010 0.00010 0.00009 0.00009 0.00009 0.00008
0.00008 0.00008 0.00007 0.00007 0.00007 0.00007 0.00007 0.00006
0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005
0.00005 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004
0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003
0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002
0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002
0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002
0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001
0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001
0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001
0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001
0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001
0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001
0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
, Maximum= 1.5553E+00 at reduced coord. 0.4375 0.6250 0.0000
,Next maximum= 1.5533E+00 at reduced coord. 0.4792 0.6375 0.0375
, Minimum= 7.3862E-03 at reduced coord. 0.4792 0.5000 0.0000
,Next minimum= 7.4850E-03 at reduced coord. 0.4722 0.5000 0.0000
, Integrated= 3.0720E+03
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 1.78465230443373E+03
Hartree energy = 3.14424612041699E+03
XC energy = -6.61407005237148E+02
Ewald energy = -1.03669468899754E+04
PspCore energy = 4.77159385268998E+02
Loc. psp. energy= -1.04044389324286E+04
Spherical terms = 1.12728275473577E+03
>>>>> Internal E= -1.48994522627857E+04
-kT*entropy = -1.39993403184853E+00
>>>>>>>>> Etotal= -1.49008521968176E+04
"Double-counting" decomposition of free energy:
Band energy = -2.14107466634039E+03
Ewald energy = -1.03669468899754E+04
PspCore energy = 4.77159385268998E+02
Dble-C XC-energy= -2.94474433720793E+03
Spherical terms = 7.61470225734308E+01
>>>>> Internal E= -1.48994594856813E+04
-kT*entropy = -1.39993403184853E+00
>>>> Etotal (DC)= -1.49008594197132E+04
>Total energy in eV = -4.05472808968728E+05
>Total DC energy in eV = -4.05473005513712E+05
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.94573309E-03 sigma(3 2)= -1.10012887E-05
sigma(2 2)= 9.30288028E-03 sigma(3 1)= -1.06225673E-04
sigma(3 3)= 9.23860493E-03 sigma(2 1)= -2.52088743E-05
-Cartesian components of stress tensor (GPa) [Pressure= -2.6957E+02 GPa]
- sigma(1 1)= 2.63192510E+02 sigma(3 2)= -3.23669033E-01
- sigma(2 2)= 2.73700141E+02 sigma(3 1)= -3.12526666E+00
- sigma(3 3)= 2.71809096E+02 sigma(2 1)= -7.41670565E-01
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
accesswff 1
acell 5.0400000000E+01 2.5200000000E+01 2.5200000000E+01 Bohr
amu 4.78800000E+01
bandpp 128
chksymbreak 0
ecut 5.00000000E+00 Hartree
etotal -1.4900859420E+04
fcart 7.7347302022E-02 3.4600168875E-02 -5.6978565579E-02
3.4930025964E-03 9.0024452401E-04 -6.2245153100E-03
4.0117186236E-01 -4.2189112264E-02 4.0668782051E-01
-1.8255117591E-02 -4.0130750342E-03 3.8520739246E-03
2.3260161286E-01 -1.1313804586E-03 -1.0699110101E-01
-9.2243027243E-03 2.2138914855E-03 -1.0296062764E-02
2.4162520843E-01 3.3453277579E-02 -3.5816376987E-02
-1.4447993877E-02 -4.8107736296E-03 8.6101303324E-03
2.8091374159E-02 4.6825163157E-02 1.0622317077E-02
-1.4485155898E-02 -8.1726035410E-03 1.6133199255E-03
4.3974122645E-02 3.7784550206E-02 -2.0788752389E-02
-1.4461556265E-03 7.2792283821E-04 -8.4839478553E-04
1.0923366918E-01 -1.2891798039E-01 7.4780709979E-02
-1.5628126837E-02 4.3734241090E-03 1.0110719987E-03
9.8113114511E-02 1.0376907203E-01 1.0226961037E-02
-3.0326329056E-03 -5.5874409038E-03 -3.2153831093E-03
3.0369903112E-02 7.1949411481E-03 -6.6944487494E-03
1.7185002714E-03 -2.3613623831E-04 2.5808588634E-03
-2.6574727950E-03 -1.7506058353E-02 8.4240694756E-03
-1.0344811857E-02 2.8821861462E-03 -1.5403955868E-03
1.7156338222E-02 3.4990008848E-02 3.9400892440E-03
-7.3048050054E-03 -1.0593932300E-03 -5.3737212189E-03
5.6460930455E-02 -3.4369369057E-02 -3.2900201638E-02
-8.2397441431E-03 -3.9618212542E-04 -1.2128090534E-04
1.4928536667E-02 7.7667167774E-03 -8.9412074965E-03
-8.1319903057E-04 -7.3959368350E-03 -2.1920178466E-03
3.0348213945E-02 -1.1864662516E-02 -9.8477579756E-03
-1.7329348983E-02 4.9901249557E-03 3.5426229096E-03
1.7318797088E-01 4.1230930286E-02 1.1661698106E-01
-2.8524885743E-03 -2.7496842269E-03 -3.9768879199E-03
5.3660598807E-02 4.8674902591E-02 5.2762563018E-02
-1.5638848430E-02 1.0572306430E-03 -3.6255810395E-03
1.1299402354E-03 -8.9817477970E-05 9.1580786356E-04
-3.0482356279E-05 -3.4521240214E-04 -5.7277726700E-04
-2.4730530084E-03 -2.9848356535E-04 2.3834409314E-04
-1.4031712688E-03 1.4659840519E-04 4.2610489297E-04
-5.0995732105E-03 1.5409619185E-05 -1.6281049831E-03
-1.6463977175E-03 -5.1206263634E-04 8.1766443787E-04
-3.5633732704E-04 1.9981449961E-04 2.1713641489E-04
-6.6151531896E-05 -1.4545298902E-04 6.4635663722E-04
-2.7905816138E-03 -2.0912678648E-04 5.3741802027E-05
-1.6792934970E-04 6.4203412492E-04 -4.0550684269E-04
-3.2089550663E-03 -1.5156611856E-03 9.4259333503E-05
-1.7569039930E-03 4.7668878682E-04 5.3811649264E-05
-2.8790096146E-03 9.4532232115E-04 4.9638462614E-04
1.4081870509E-04 2.0178009284E-04 1.5770897371E-05
-4.4173928521E-03 -1.5618495330E-03 -1.1548992867E-03
-8.6210879993E-04 3.2507992985E-04 5.6846971719E-04
-2.4640827624E-03 -3.1538709116E-04 -2.4689486813E-04
-9.1644685585E-04 -4.3880504105E-04 -4.4464802388E-05
-8.8971004902E-04 4.3271696175E-04 -6.8307698226E-04
-4.9592817277E-04 -3.0462254331E-04 -1.4954899764E-04
-4.8199068514E-05 -1.2456089861E-03 4.4455980028E-04
-6.9907290302E-04 3.6737261984E-04 -1.7989634446E-05
-2.3264797167E-03 -8.3037659534E-04 5.7642877675E-04
-4.6413310714E-04 -7.3174498590E-05 1.8970077621E-04
-1.2696316229E-03 -6.7709392822E-05 1.7518027288E-03
-3.3726100983E-04 -1.4149354022E-05 -1.0781490064E-03
-3.4059105884E-03 1.0887354138E-03 8.2754665908E-04
-9.4003148396E-04 -6.6364189197E-05 -1.7751970799E-04
-7.7787845267E-04 -4.6051244498E-04 2.3927385189E-06
-9.4964435184E-04 -1.5192073749E-04 -5.7438091341E-04
-1.8046002816E-03 4.4673047801E-04 -1.7895128282E-04
-2.6705386328E-04 -5.6421032549E-04 9.7814242267E-04
9.1998690417E-05 -2.5193839414E-04 -1.4330221303E-04
1.3832125268E-03 -1.8896076971E-04 -1.1555424329E-04
2.8923509242E-04 5.3908146748E-06 2.6758892238E-04
-5.3212928226E-04 -8.7028314359E-04 -2.3878494144E-04
5.9445542558E-04 2.4963871390E-04 2.0860734306E-04
3.8009171893E-03 8.6063730691E-04 -5.5465795905E-04
-7.7197274707E-04 -2.3760275821E-04 1.4752610269E-05
2.8843401281E-03 2.7076288208E-05 -1.1911881916E-03
-2.3705185851E-05 7.2994765765E-05 2.6321406666E-04
3.2146648601E-03 1.0652363972E-03 -4.3991575145E-04
-3.5151407777E-04 -4.4629715659E-04 -1.3624361013E-04
2.4894861979E-03 3.1010493339E-05 -4.2687667084E-05
-2.9933069623E-04 -9.1903314650E-04 3.6877477383E-04
3.1641182978E-03 -1.0852319465E-05 1.7348061220E-04
7.3170714775E-04 -1.0419315243E-04 -5.5497313618E-05
1.5897229457E-03 3.6634713329E-04 -1.7838977081E-03
1.2673791410E-03 -2.6877320909E-04 -6.2411076840E-04
-5.8967548663E-04 7.4885344539E-04 1.5791629727E-07
5.8036252139E-06 -2.8693482160E-05 2.7555839955E-04
3.5431483728E-03 -6.3340453514E-05 -1.9278359568E-03
7.0516766202E-04 -8.2928653305E-05 1.7681901975E-04
5.0420964923E-03 -6.7003617288E-04 -6.2331302333E-05
9.4765953701E-05 1.0076904315E-04 -5.3281199465E-05
4.4580434461E-03 -8.3500523651E-05 1.2882650906E-03
1.3666460036E-03 5.8520315868E-04 -3.0304577167E-04
2.7323045899E-03 -1.2656200176E-03 -4.4411479174E-04
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1.998493 1.998416 1.998362 1.998316 1.998223 1.998158
1.998075 1.998053 1.997945 1.997841 1.997641 1.997597
1.997488 1.997314 1.997180 1.997100 1.997064 1.996884
1.996748 1.996705 1.996545 1.996357 1.996247 1.995929
1.995847 1.995616 1.995485 1.995217 1.994953 1.994786
1.994678 1.994498 1.994229 1.994137 1.993773 1.993578
1.993198 1.993074 1.993005 1.992445 1.992336 1.992221
1.991809 1.991597 1.991117 1.991006 1.990510 1.990052
1.989525 1.988806 1.988685 1.988085 1.987509 1.987190
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1.983560 1.982505 1.982006 1.981783 1.981041 1.980702
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1.974599 1.974067 1.973374 1.972299 1.971600 1.970654
1.970183 1.968865 1.968370 1.967230 1.966840 1.965560
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1.957506 1.955984 1.953248 1.952842 1.951446 1.950117
1.948822 1.947615 1.946772 1.945190 1.943924 1.942243
1.940884 1.937224 1.935772 1.935121 1.930249 1.928131
1.926402 1.924126 1.922920 1.921281 1.917600 1.914578
1.911756 1.907036 1.906577 1.904875 1.902480 1.897685
1.893949 1.891230 1.890098 1.887458 1.882368 1.880745
1.876883 1.873121 1.868006 1.863441 1.856650 1.854277
1.852090 1.847962 1.847108 1.840979 1.834358 1.831148
1.825838 1.823976 1.811928 1.809822 1.800957 1.799954
1.791486 1.790330 1.779927 1.775292 1.769411 1.767103
1.762406 1.756535 1.753598 1.743947 1.729508 1.726863
1.720104 1.718228 1.712132 1.700991 1.698160 1.689734
1.682412 1.671494 1.666329 1.654309 1.645580 1.633312
1.625100 1.623051 1.616982 1.604139 1.592595 1.590034
1.573011 1.567304 1.561197 1.560189 1.550917 1.541161
1.524378 1.519819 1.513030 1.511571 1.491566 1.488466
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1.429092 1.400686 1.398698 1.393810 1.391592 1.377759
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1.305880 1.300350 1.290683 1.276369 1.257518 1.249515
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1.171879 1.168123 1.149284 1.145219 1.141262 1.123387
1.116978 1.101070 1.096636 1.087975 1.076874 1.071603
1.066252 1.048429 1.035137 1.028811 1.010907 1.004687
1.003381 0.981510 0.973754 0.969412 0.949996 0.941046
0.916921 0.906180 0.901748 0.874401 0.859852 0.850659
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0.777796 0.771398 0.757587 0.746471 0.738574 0.720673
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0.655973 0.646985 0.632505 0.618095 0.613569 0.593142
0.577402 0.563478 0.557396 0.551636 0.546286 0.535044
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0.468848 0.456887 0.451245 0.438170 0.423562 0.418089
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0.239237 0.235461 0.228318 0.221788 0.215291 0.213395
0.206918 0.203916 0.201281 0.198083 0.193811 0.190635
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0.143492 0.137589 0.134606 0.131943 0.127858 0.122308
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0.046881 0.044907 0.044195 0.042958 0.040952 0.040790
0.038185 0.036539 0.035995 0.033838 0.032232 0.030860
0.030630 0.029224 0.028872 0.027819 0.027506 0.026420
0.025691 0.025329 0.022597 0.021112 0.020534 0.020020
0.019580 0.019425 0.018350 0.017298 0.016746 0.016088
0.015652 0.015513 0.014084 0.013606 0.013309 0.012717
0.012404 0.011980 0.011472 0.010794 0.010200 0.009694
0.009502 0.009332 0.008886 0.008538 0.007881 0.007682
0.007383 0.007182 0.006777 0.006606 0.006288 0.005832
0.005714 0.005603 0.005407 0.005300 0.005077 0.004716
0.004656 0.004357 0.004226 0.003964 0.003684 0.003666
0.003456 0.003398 0.003102 0.002940 0.002907 0.002900
0.002709 0.002625 0.002505 0.002293 0.002215 0.002153
0.002010 0.001973 0.001861 0.001713 0.001676 0.001593
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0.001269 0.001175 0.001108 0.001054 0.001022 0.000985
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0.000437 0.000410 0.000407 0.000394 0.000368 0.000364
0.000334 0.000319 0.000307 0.000294 0.000285 0.000278
0.000264 0.000250 0.000244 0.000239 0.000226 0.000221
0.000212 0.000208 0.000199 0.000193 0.000187 0.000179
0.000175 0.000167 0.000163 0.000159 0.000157 0.000150
0.000144 0.000138 0.000134 0.000126 0.000122 0.000115
0.000115 0.000111 0.000108 0.000104 0.000098 0.000097
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0.000062 0.000059 0.000056 0.000053 0.000051 0.000051
0.000049 0.000048 0.000046 0.000045 0.000044 0.000042
0.000041 0.000040 0.000038 0.000038 0.000037 0.000036
0.000035 0.000034 0.000034 0.000032 0.000031 0.000030
0.000029 0.000028 0.000028 0.000027 0.000025 0.000025
0.000024 0.000024 0.000023 0.000023 0.000022 0.000021
0.000021 0.000020 0.000019 0.000018 0.000018 0.000018
0.000017 0.000017 0.000017 0.000016 0.000015 0.000015
0.000015 0.000015 0.000014 0.000014 0.000014 0.000013
0.000013 0.000013 0.000012 0.000012 0.000012 0.000012
0.000011 0.000011 0.000011 0.000011 0.000010 0.000010
0.000010 0.000010 0.000010 0.000009 0.000009 0.000009
0.000009 0.000009 0.000008 0.000008 0.000008 0.000008
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0.000007 0.000007 0.000007 0.000006 0.000006 0.000006
0.000006 0.000006 0.000006 0.000006 0.000006 0.000005
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0.000005 0.000005 0.000005 0.000005 0.000004 0.000004
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0.000003 0.000003 0.000003 0.000003 0.000003 0.000003
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occopt 3
paral_kgb 1
pawecutdg 1.00000000E+01 Hartree
pawmixdg 1
pawovlp -1.0000000000E+00
prtden 0
prteig 0
prtwf 0
spgroup 1
strten 8.9457330931E-03 9.3028802811E-03 9.2386049334E-03
-1.1001288682E-05 -1.0622567262E-04 -2.5208874348E-05
tolvrs 1.00000000E-03
tsmear 5.70026776E-03 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 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 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 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 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
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 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 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
useylm 1
wfoptalg 1
wtk 0.50000 0.50000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6669082071E+00 1.6669082071E+00 1.6669082071E+00
0.0000000000E+00 0.0000000000E+00 3.3338164141E+00
1.6669082071E+00 1.6669082071E+00 5.0007246212E+00
0.0000000000E+00 0.0000000000E+00 6.6676328282E+00
1.6669082071E+00 1.6669082071E+00 8.3345410353E+00
0.0000000000E+00 0.0000000000E+00 1.0001449242E+01
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0.0000000000E+00 3.3338164141E+00 0.0000000000E+00
1.6669082071E+00 5.0007246212E+00 1.6669082071E+00
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1.6669082071E+00 5.0007246212E+00 5.0007246212E+00
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1.6669082071E+00 1.1668357449E+01 5.0007246212E+00
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1.6669082071E+00 1.1668357449E+01 8.3345410353E+00
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1.6669082071E+00 1.1668357449E+01 1.1668357449E+01
3.3338164141E+00 0.0000000000E+00 0.0000000000E+00
5.0007246212E+00 1.6669082071E+00 1.6669082071E+00
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3.3338164141E+00 3.3338164141E+00 0.0000000000E+00
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3.3338164141E+00 3.3338164141E+00 3.3338164141E+00
5.0007246212E+00 5.0007246212E+00 5.0007246212E+00
3.3338164141E+00 3.3338164141E+00 6.6676328282E+00
5.0007246212E+00 5.0007246212E+00 8.3345410353E+00
3.3338164141E+00 3.3338164141E+00 1.0001449242E+01
5.0007246212E+00 5.0007246212E+00 1.1668357449E+01
3.3338164141E+00 6.6676328282E+00 0.0000000000E+00
5.0007246212E+00 8.3345410353E+00 1.6669082071E+00
3.3338164141E+00 6.6676328282E+00 3.3338164141E+00
5.0007246212E+00 8.3345410353E+00 5.0007246212E+00
3.3338164141E+00 6.6676328282E+00 6.6676328282E+00
5.0007246212E+00 8.3345410353E+00 8.3345410353E+00
3.3338164141E+00 6.6676328282E+00 1.0001449242E+01
5.0007246212E+00 8.3345410353E+00 1.1668357449E+01
3.3338164141E+00 1.0001449242E+01 0.0000000000E+00
5.0007246212E+00 1.1668357449E+01 1.6669082071E+00
3.3338164141E+00 1.0001449242E+01 3.3338164141E+00
5.0007246212E+00 1.1668357449E+01 5.0007246212E+00
3.3338164141E+00 1.0001449242E+01 6.6676328282E+00
5.0007246212E+00 1.1668357449E+01 8.3345410353E+00
3.3338164141E+00 1.0001449242E+01 1.0001449242E+01
5.0007246212E+00 1.1668357449E+01 1.1668357449E+01
6.6676328282E+00 0.0000000000E+00 0.0000000000E+00
8.3345410353E+00 1.6669082071E+00 1.6669082071E+00
6.6676328282E+00 0.0000000000E+00 3.3338164141E+00
8.3345410353E+00 1.6669082071E+00 5.0007246212E+00
6.6676328282E+00 0.0000000000E+00 6.6676328282E+00
8.3345410353E+00 1.6669082071E+00 8.3345410353E+00
6.6676328282E+00 0.0000000000E+00 1.0001449242E+01
8.3345410353E+00 1.6669082071E+00 1.1668357449E+01
6.6676328282E+00 3.3338164141E+00 0.0000000000E+00
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6.6676328282E+00 3.3338164141E+00 1.0001449242E+01
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6.6676328282E+00 6.6676328282E+00 0.0000000000E+00
8.3345410353E+00 8.3345410353E+00 1.6669082071E+00
6.6676328282E+00 6.6676328282E+00 3.3338164141E+00
8.3345410353E+00 8.3345410353E+00 5.0007246212E+00
6.6676328282E+00 6.6676328282E+00 6.6676328282E+00
8.3345410353E+00 8.3345410353E+00 8.3345410353E+00
6.6676328282E+00 6.6676328282E+00 1.0001449242E+01
8.3345410353E+00 8.3345410353E+00 1.1668357449E+01
6.6676328282E+00 1.0001449242E+01 0.0000000000E+00
8.3345410353E+00 1.1668357449E+01 1.6669082071E+00
6.6676328282E+00 1.0001449242E+01 3.3338164141E+00
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6.8926733333E-01 8.5888666667E-01 7.3183666667E-01
7.5026333333E-01 6.9496666667E-02 6.4433666667E-01
6.0628833333E-01 9.7677666667E-01 8.6873666667E-01
6.9994983333E-01 7.0686666667E-02 8.4985666667E-01
8.7101333333E-01 5.8826666667E-02 1.6847666667E-01
8.4889333333E-01 4.1975886667E-01 1.8471666667E-01
9.3339833333E-01 9.8165666667E-01 3.8450366667E-01
6.7249083333E-01 1.7969666667E-01 5.7686666667E-01
8.5423833333E-01 1.0957666667E-01 4.7681066667E-01
8.2493333333E-01 4.9135366667E-01 5.5000666667E-01
7.8462333333E-01 2.9096666667E-01 5.7421666667E-01
7.6800333333E-01 3.6121566667E-01 9.2644666667E-01
8.1058333333E-01 1.6971666667E-01 2.2684666667E-01
9.0856333333E-01 5.7026666667E-01 2.3815666667E-01
7.6182833333E-01 3.7614666667E-01 1.8845666667E-01
8.8871833333E-01 5.3080666667E-01 4.2358146667E-01
8.5562833333E-01 3.2263166667E-01 3.6426866667E-01
8.3515833333E-01 5.9152666667E-01 7.7291666667E-01
7.8718833333E-01 3.8821366667E-01 7.4611666667E-01
8.3699333333E-01 6.8114666667E-01 1.8497666667E-01
8.2814333333E-01 7.3293666667E-01 3.6987966667E-01
8.5414333333E-01 8.7401666667E-01 4.8911766667E-01
8.1410333333E-01 5.0145866667E-01 3.4903766667E-01
8.5689833333E-01 6.7681666667E-01 5.8823666667E-01
8.6804333333E-01 7.8560666667E-01 8.4977666667E-01
9.3271333333E-01 5.7988666667E-01 8.1896666667E-01
7.1184083333E-01 7.7304666667E-01 1.1347666667E-01
9.0540833333E-01 7.4061666667E-01 3.0226666667E-02
8.1621333333E-01 8.5319666667E-01 1.3512666667E-01
5.2441333333E-01 8.3066666667E-02 3.4711166667E-01
7.5732333333E-01 3.3646666667E-02 4.4157466667E-01
9.4750833333E-01 1.0926666667E-02 6.0645666667E-01
7.7594833333E-01 8.3782666667E-01 6.2102666667E-01
8.6107833333E-01 4.9286666667E-02 6.7310666667E-01
7.9300333333E-01 9.7135666667E-01 7.9084666667E-01
8.2238833333E-01 1.2936666667E-02 9.7004666667E-01
8.3750833333E-01 2.3664666667E-01 2.0626666667E-02
9.5388333333E-01 3.4178766667E-01 4.4811166667E-01
8.8708833333E-01 2.7382666667E-01 5.8093666667E-01
5.3206333333E-01 2.0845666667E-01 4.8642566667E-01
9.4568833333E-01 1.6754666667E-01 7.4426666667E-01
4.9329333333E-01 3.1900866667E-01 8.2460666667E-01
7.9113333333E-01 1.5633666667E-01 8.4792666667E-01
5.1232833333E-01 2.5059666667E-01 4.5226666667E-02
9.1374333333E-01 4.7641466667E-01 7.6376666667E-02
4.8904333333E-01 5.2828666667E-01 3.8552966667E-01
8.5357333333E-01 2.7436666667E-01 7.6343666667E-01
5.1098333333E-01 4.9550966667E-01 5.6943666667E-01
9.0882833333E-01 4.1875446667E-01 6.7028666667E-01
5.5464333333E-01 5.2472666667E-01 8.2758666667E-01
8.8878333333E-01 3.9984166667E-01 8.9648666667E-01
4.9674833333E-01 4.6952266667E-01 9.7251666667E-01
5.0698333333E-01 8.1906666667E-01 3.2010066667E-01
5.6672333333E-01 9.6197666667E-01 2.4366666667E-01
9.3230333333E-01 7.3529666667E-01 4.3107266667E-01
5.0525833333E-01 8.2783666667E-01 6.6778666667E-01
9.4398833333E-01 6.5432666667E-01 6.6346666667E-01
4.8605333333E-01 7.4336666667E-01 8.5736666667E-01
8.3221333333E-01 5.5263666667E-01 4.7666666667E-04
4.7925833333E-01 6.3845666667E-01 1.6634666667E-01
9.1936333333E-01 8.4625666667E-01 2.2666666667E-01
9.1682333333E-01 2.8260666667E-01 1.3265666667E-01
5.1926833333E-01 9.2371666667E-01 5.0915766667E-01
5.3698833333E-01 7.9296666667E-02 6.6035666667E-01
8.9665333333E-01 8.4174666667E-01 6.7481666667E-01
9.3254833333E-01 9.7751666667E-01 8.1711666667E-01
9.1770833333E-01 9.3970666667E-01 9.9482666667E-01
9.2680333333E-01 1.4577666667E-01 9.5922666667E-01
znucl 22.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
[1] Large scale ab initio calculations based on three levels of parallelization
F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
Comment : in case paral_kgb is non-zero. Strong suggestion to cite this paper in your publications.
This paper is also available at http://www.arxiv.org/abs/0707.3405
[2] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
Comment : PAW calculations. Strong suggestion to cite this paper.
[3] ABINIT : First-principles approach of materials and nanosystem properties.
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
Computer Phys. Comm. 180, 2582-2615 (2009).
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/about/ABINIT_CPC_v10.pdf .
The licence allows the authors to put it on the Web.
[4] A brief introduction to the ABINIT software package.
X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet,
M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval,
L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.
Z. Kristallogr. 220, 558-562 (2005).
Comment : the second generic paper describing the ABINIT project. Note that this paper
should be cited especially if you are using the GW part of ABINIT, as several authors
of this part are not in the list of authors of the first or third paper.
The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf.
Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag,
the licence allows the authors to put it on the Web).
And optionally :
[5] First-principles computation of material properties : the ABINIT software project.
X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic,
M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan.
Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7
Comment : the original paper describing the ABINIT project.
-
- Proc. 0 individual time (sec): cpu= 832.2 wall= 841.1
================================================================================
Calculation completed.
.Delivered 1 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 428428.8 wall= 430589.8
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