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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 03h16 )
- 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 = 280
mqgrid = 7175 natom = 256 nfft = 55296 nkpt = 2
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 1 ntypat = 1 occopt = 3
Pmy_natom= 16
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 144 nfftf = 93312
================================================================================
P This job should need less than 277.815 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 140.002 Mbytes ; DEN or POT disk file : 0.714 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 256
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 72 72
nkpt 2
- npband 8
- npfft 8
- 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 = 128
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 72 72
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= 277 for ikpt= 1 by node 0
P newkpt: treating 2048 bands with npw= 280 for ikpt= 2 by node 1
_setup2: Arith. and geom. avg. npw (full set) are 278.500 278.496
================================================================================
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -14810.915449433 -1.481E+04 4.329E-02 3.025E+02
ETOT 2 -14906.465593498 -9.555E+01 4.511E-03 6.230E+02
ETOT 3 -14909.502857403 -3.037E+00 5.370E-02 4.805E+02
ETOT 4 -14901.170742260 8.332E+00 1.213E-02 8.387E+01
ETOT 5 -14901.190099508 -1.936E-02 4.012E-03 2.613E+01
ETOT 6 -14901.315886334 -1.258E-01 3.975E-03 2.268E+01
ETOT 7 -14901.148594023 1.673E-01 2.351E-03 1.265E+01
ETOT 8 -14900.991725345 1.569E-01 2.280E-03 7.160E+00
ETOT 9 -14900.916469963 7.526E-02 1.426E-03 2.271E+00
ETOT 10 -14900.881806920 3.466E-02 1.405E-03 5.272E-01
ETOT 11 -14900.876318748 5.488E-03 1.045E-03 2.890E-01
ETOT 12 -14900.878926269 -2.608E-03 1.085E-03 3.407E-01
ETOT 13 -14900.874159217 4.767E-03 8.261E-04 1.425E-01
ETOT 14 -14900.872259002 1.900E-03 8.533E-04 3.676E-02
ETOT 15 -14900.873130276 -8.713E-04 6.678E-04 7.570E-02
ETOT 16 -14900.871612398 1.518E-03 7.049E-04 2.571E-03
ETOT 17 -14900.871612846 -4.481E-07 5.641E-04 1.506E-03
ETOT 18 -14900.871634955 -2.211E-05 5.771E-04 2.521E-03
ETOT 19 -14900.871592628 4.233E-05 4.657E-04 2.896E-04
At SCF step 19 nres2 = 2.90E-04 < tolvrs= 1.00E-03 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.94340784E-03 sigma(3 2)= -1.08989982E-05
sigma(2 2)= 9.29560493E-03 sigma(3 1)= -1.06173848E-04
sigma(3 3)= 9.23158566E-03 sigma(2 1)= -2.51573074E-05
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1356.447226635261586
Compensation charge over fine fft grid = 1356.303303687624748
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.88446 0.16020 0.00123 -0.00244 0.00450 -0.00022 0.00047 -0.00088 0.00013 0.00040 -0.00112 0.00049 ...
0.16020 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 -0.87172 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 -0.00245 0.00313 ...
0.00450 -0.00097 0.00014 0.00047 -0.87054 -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 0.01678 -0.00017 -0.00000 0.00031 0.00026 ...
0.00013 -0.00011 0.00300 0.00003 0.00132 -0.00049 -0.00000 -0.00017 -0.06838 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 0.00017 ...
-0.00112 0.00024 -0.00066 -0.00245 -0.00193 0.00009 0.00038 0.00031 0.00009 0.00013 -0.06992 0.00020 ...
0.00049 -0.00005 0.00003 0.00313 -0.00165 -0.00000 -0.00052 0.00026 0.00015 0.00017 0.00020 -0.06900 ...
... only 12 components have been written...
Atom #256
-0.88443 0.16032 -0.00183 -0.00036 -0.00223 0.00033 0.00010 0.00045 -0.00045 0.00063 -0.00212 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 -0.87027 0.00063 -0.00043 0.07376 -0.00010 0.00005 -0.00178 -0.00036 0.00079 -0.00008 ...
-0.00036 0.00014 0.00063 -0.87452 0.00021 -0.00010 0.07452 -0.00005 -0.00008 -0.00129 0.00011 -0.00144 ...
-0.00223 0.00050 -0.00043 0.00021 -0.87135 0.00005 -0.00005 0.07391 -0.00182 -0.00008 0.00107 -0.00056 ...
0.00033 -0.00004 0.07376 -0.00010 0.00005 0.01674 0.00001 0.00000 0.00029 0.00009 -0.00010 0.00001 ...
0.00010 -0.00003 -0.00010 0.07452 -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 -0.00178 -0.00008 -0.00182 0.00029 0.00001 0.00026 -0.06809 0.00014 0.00034 0.00023 ...
0.00063 -0.00010 -0.00036 -0.00129 -0.00008 0.00009 0.00020 0.00001 0.00014 -0.06947 0.00025 -0.00022 ...
-0.00212 0.00047 0.00079 0.00011 0.00107 -0.00010 0.00001 -0.00017 0.00034 0.00025 -0.07057 0.00003 ...
0.00021 -0.00008 -0.00008 -0.00144 -0.00056 0.00001 0.00025 0.00011 0.00023 -0.00022 0.00003 -0.07024 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
1.99387 -0.04074 -0.00036 0.00054 -0.00080 -0.00174 0.00653 -0.00822 0.00072 -0.00040 0.00191 -0.00222 ...
-0.04074 1.51317 -0.00501 0.00880 -0.01279 0.04920 0.05715 -0.01082 -0.01196 -0.00274 -0.00840 -0.04554 ...
-0.00036 -0.00501 2.06368 -0.00001 0.00046 0.33807 0.00053 0.00924 -0.00677 0.00436 0.00215 -0.00018 ...
0.00054 0.00880 -0.00001 2.06467 -0.00026 0.00037 0.35408 -0.00592 0.00068 -0.00172 0.00913 -0.00581 ...
-0.00080 -0.01279 0.00046 -0.00026 2.06498 0.00961 -0.00512 0.36911 -0.00393 -0.00049 0.00873 0.00322 ...
-0.00174 0.04920 0.33807 0.00037 0.00961 1.19126 0.02084 -0.16566 -0.04112 0.06041 -0.05606 0.02715 ...
0.00653 0.05715 0.00053 0.35408 -0.00512 0.02084 1.12674 0.10826 -0.02134 -0.04003 0.03756 -0.12646 ...
-0.00822 -0.01082 0.00924 -0.00592 0.36911 -0.16566 0.10826 1.12795 0.12545 0.00771 0.02908 -0.02290 ...
0.00072 -0.01196 -0.00677 0.00068 -0.00393 -0.04112 -0.02134 0.12545 0.63105 0.00485 -0.01398 -0.01518 ...
-0.00040 -0.00274 0.00436 -0.00172 -0.00049 0.06041 -0.04003 0.00771 0.00485 0.41500 0.02425 0.06499 ...
0.00191 -0.00840 0.00215 0.00913 0.00873 -0.05606 0.03756 0.02908 -0.01398 0.02425 0.48851 -0.05997 ...
-0.00222 -0.04554 -0.00018 -0.00581 0.00322 0.02715 -0.12646 -0.02290 -0.01518 0.06499 -0.05997 0.60781 ...
... only 12 components have been written...
Atom #256
1.99345 -0.04312 0.00024 -0.00019 0.00029 0.00144 -0.00012 0.00463 0.00140 -0.00040 0.00092 0.00039 ...
-0.04312 1.41162 0.00366 -0.00346 0.00798 -0.08076 0.06821 0.05213 0.01976 0.10538 -0.11889 -0.00428 ...
0.00024 0.00366 2.06336 0.00023 -0.00002 0.34490 0.00942 0.00306 0.00584 0.00098 -0.00080 -0.00144 ...
-0.00019 -0.00346 0.00023 2.06325 -0.00007 0.00933 0.33190 0.00039 -0.00172 0.00506 -0.00422 0.00412 ...
0.00029 0.00798 -0.00002 -0.00007 2.06298 0.00300 -0.00062 0.34237 0.00504 -0.00182 -0.00298 0.00098 ...
0.00144 -0.08076 0.34490 0.00933 0.00300 1.25922 0.10680 -0.20019 0.06445 0.12939 0.13752 -0.02687 ...
-0.00012 0.06821 0.00942 0.33190 -0.00062 0.10680 1.05791 -0.11070 -0.03397 0.10646 -0.06618 0.06849 ...
0.00463 0.05213 0.00306 0.00039 0.34237 -0.20019 -0.11070 0.93129 0.01808 -0.02062 -0.02665 0.08818 ...
0.00140 0.01976 0.00584 -0.00172 0.00504 0.06445 -0.03397 0.01808 0.60907 0.05353 -0.01643 0.01279 ...
-0.00040 0.10538 0.00098 0.00506 -0.00182 0.12939 0.10646 -0.02062 0.05353 0.50077 0.03208 0.02317 ...
0.00092 -0.11889 -0.00080 -0.00422 -0.00298 0.13752 -0.06618 -0.02665 -0.01643 0.03208 0.44051 -0.02637 ...
0.00039 -0.00428 -0.00144 0.00412 0.00098 -0.02687 0.06849 0.08818 0.01279 0.02317 -0.02637 0.39862 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 4.8606E-06; max= 4.6568E-04
0.5000 0.5000 0.5000 1 4.30359E-04 kpt; spin; max resid(k); each band:
8.47E-14 3.04E-15 9.56E-14 2.88E-13 1.19E-14 7.75E-14 3.87E-14 2.90E-14
3.03E-14 9.31E-15 2.78E-14 1.70E-14 1.53E-14 2.37E-14 1.98E-14 1.56E-14
1.54E-14 1.80E-14 2.28E-14 1.85E-14 4.29E-14 3.71E-14 2.50E-14 2.38E-14
1.62E-14 4.08E-14 3.25E-14 1.80E-14 1.98E-14 1.58E-14 1.53E-14 1.49E-14
1.39E-14 1.81E-14 1.74E-14 1.49E-14 1.60E-14 2.39E-14 1.65E-14 1.39E-14
1.48E-14 1.61E-14 1.39E-14 1.47E-14 1.56E-14 1.93E-14 1.47E-14 1.52E-14
1.44E-14 1.93E-14 2.32E-14 3.01E-14 2.75E-13 4.32E-13 3.75E-13 3.46E-14
2.47E-14 1.33E-13 1.49E-14 2.21E-14 3.86E-14 4.87E-14 1.37E-14 1.87E-14
1.25E-14 1.77E-14 1.54E-14 1.42E-14 1.36E-14 2.00E-14 1.46E-14 1.50E-14
1.48E-14 1.75E-14 1.30E-14 1.58E-14 2.00E-14 2.43E-14 1.61E-14 1.54E-14
1.48E-14 2.34E-14 2.24E-14 1.74E-14 1.59E-14 1.60E-14 3.25E-14 1.41E-14
2.76E-14 1.78E-14 1.46E-14 1.58E-14 2.41E-14 2.18E-14 2.10E-14 1.75E-14
2.56E-14 2.96E-14 1.73E-14 2.67E-14 2.67E-14 2.36E-14 2.14E-14 2.84E-14
1.56E-14 2.83E-14 3.13E-14 1.84E-14 2.50E-14 3.76E-14 2.34E-14 9.02E-14
3.83E-14 6.70E-14 1.05E-13 3.84E-14 2.85E-14 2.92E-14 9.86E-14 8.38E-14
5.65E-13 1.16E-14 1.36E-15 1.38E-13 6.12E-15 9.95E-15 9.79E-16 5.04E-14
4.37E-15 4.30E-14 6.10E-14 5.33E-14 5.40E-14 4.96E-14 1.72E-14 6.17E-15
1.38E-14 5.16E-14 9.32E-14 2.85E-15 2.75E-14 8.26E-14 9.75E-15 3.28E-15
1.81E-14 3.74E-14 2.02E-14 9.66E-15 1.17E-14 4.38E-15 3.97E-14 3.24E-14
1.76E-14 1.55E-13 1.39E-14 8.66E-15 1.46E-14 3.65E-14 3.46E-13 3.34E-13
3.00E-14 4.11E-14 1.55E-13 3.79E-14 4.31E-14 2.70E-13 6.29E-15 1.42E-14
3.23E-14 8.05E-14 1.25E-14 1.76E-14 1.17E-13 1.81E-14 3.04E-14 3.08E-14
6.74E-15 7.69E-15 1.38E-13 2.43E-14 1.81E-14 1.39E-14 7.21E-15 7.05E-15
1.54E-14 1.06E-13 4.55E-14 9.51E-14 5.09E-14 1.78E-14 5.55E-14 1.63E-14
4.02E-15 6.45E-15 1.25E-14 3.81E-14 1.89E-14 3.45E-14 1.01E-14 1.69E-14
1.09E-14 9.42E-15 4.22E-14 1.58E-14 1.27E-14 2.28E-14 1.53E-14 1.12E-13
2.49E-14 6.19E-14 6.92E-14 4.80E-14 2.73E-14 2.82E-14 3.79E-14 2.94E-14
3.14E-14 5.31E-14 3.50E-14 1.76E-14 4.35E-14 1.86E-14 4.34E-14 2.94E-14
2.84E-14 4.67E-14 1.31E-14 3.34E-14 3.33E-14 7.96E-14 4.65E-14 3.30E-14
1.90E-14 9.85E-14 4.53E-14 6.73E-15 1.07E-14 1.46E-14 5.70E-14 1.85E-14
6.86E-14 1.79E-14 8.82E-14 1.13E-14 8.24E-14 2.47E-14 1.92E-14 1.34E-14
1.25E-14 1.53E-14 8.50E-14 5.51E-14 1.55E-14 3.19E-14 5.27E-15 9.91E-14
4.38E-13 2.76E-14 2.60E-13 4.89E-13 3.61E-13 3.00E-13 1.20E-13 7.02E-14
2.07E-13 3.64E-13 6.37E-14 4.24E-13 5.80E-13 6.40E-13 1.72E-13 1.02E-12
3.41E-13 2.63E-13 4.41E-14 1.85E-13 2.31E-13 7.83E-13 3.52E-13 3.19E-13
3.86E-13 4.48E-13 7.39E-13 1.78E-12 9.54E-13 4.34E-13 5.25E-13 5.17E-13
5.65E-13 2.46E-13 2.14E-13 3.03E-13 2.05E-13 1.88E-13 1.63E-13 1.98E-13
1.90E-13 2.09E-13 2.35E-13 1.79E-13 1.88E-13 1.86E-13 1.64E-13 1.70E-13
1.64E-13 1.62E-13 1.91E-13 1.72E-13 1.55E-13 2.56E-13 1.81E-13 2.02E-13
2.04E-13 3.31E-13 3.20E-13 4.11E-13 2.10E-13 4.54E-13 3.50E-13 4.36E-13
3.73E-13 4.55E-13 5.23E-13 4.61E-13 6.20E-13 3.81E-13 6.36E-13 4.57E-13
5.84E-13 2.77E-13 3.91E-13 2.57E-13 3.16E-13 3.32E-13 4.33E-13 5.68E-13
4.48E-13 3.74E-13 5.41E-13 2.95E-13 2.67E-13 2.70E-13 4.68E-13 4.06E-13
4.13E-13 2.69E-13 2.92E-13 3.64E-13 4.49E-13 5.56E-13 3.23E-13 3.34E-13
1.04E-12 2.53E-13 1.41E-12 6.40E-13 5.15E-13 1.03E-12 4.99E-13 4.42E-13
5.82E-13 3.68E-13 6.89E-13 4.32E-13 2.29E-13 4.20E-13 1.18E-12 2.48E-13
4.59E-13 4.76E-13 4.49E-13 5.47E-13 1.19E-12 4.05E-13 2.70E-13 4.03E-13
2.97E-13 2.30E-13 5.34E-13 8.47E-13 6.60E-13 4.37E-13 5.42E-13 2.93E-13
2.94E-13 2.81E-13 3.78E-13 3.14E-13 2.64E-13 2.37E-13 2.77E-13 3.77E-13
3.84E-13 3.34E-13 3.24E-13 4.65E-13 3.20E-13 3.08E-13 3.06E-13 7.95E-13
2.16E-13 4.01E-13 5.03E-13 2.53E-13 3.23E-13 3.05E-13 3.13E-13 2.51E-13
2.52E-13 2.66E-13 2.77E-13 2.65E-13 3.63E-13 2.20E-13 4.72E-13 3.71E-13
2.89E-13 3.85E-13 2.46E-13 4.75E-13 5.61E-13 4.77E-13 7.73E-13 3.38E-13
2.48E-13 2.45E-13 2.20E-13 3.29E-13 3.76E-13 2.27E-13 5.36E-13 3.44E-13
4.98E-13 3.97E-13 3.94E-13 3.48E-13 3.40E-13 3.17E-13 2.46E-13 3.79E-13
3.55E-13 5.04E-13 4.73E-13 2.61E-13 2.81E-13 5.47E-13 3.89E-13 8.83E-13
4.66E-13 2.61E-13 2.42E-13 2.19E-13 2.06E-13 2.18E-13 3.74E-13 2.28E-13
3.64E-13 2.42E-13 2.85E-13 2.92E-13 2.77E-13 3.93E-13 4.89E-13 4.01E-13
5.05E-13 2.32E-13 2.53E-13 3.34E-13 4.14E-13 3.09E-13 4.65E-13 3.81E-13
3.09E-13 3.58E-13 2.71E-13 2.54E-13 2.59E-13 2.26E-13 2.82E-13 2.37E-13
2.65E-13 1.88E-13 2.75E-13 3.60E-13 2.44E-13 1.95E-13 3.09E-13 2.95E-13
2.66E-13 2.93E-13 2.85E-13 3.39E-13 2.36E-13 2.51E-13 4.32E-13 3.00E-13
2.80E-13 2.88E-13 3.46E-13 3.55E-13 4.01E-13 5.43E-13 5.13E-13 3.56E-13
3.55E-13 3.63E-13 3.13E-13 3.76E-13 3.22E-13 3.31E-13 2.95E-13 4.07E-13
3.23E-13 2.40E-13 3.01E-13 6.04E-13 3.26E-13 4.59E-13 3.09E-13 3.68E-13
3.97E-13 2.13E-13 2.87E-13 3.53E-13 2.99E-13 2.16E-13 3.35E-13 2.60E-13
2.34E-13 2.45E-13 2.65E-13 3.37E-13 4.64E-13 3.06E-13 3.13E-13 2.80E-13
2.64E-13 2.38E-13 2.52E-13 3.18E-13 3.55E-13 2.52E-13 5.60E-13 2.62E-13
2.48E-13 3.68E-13 3.34E-13 3.95E-13 3.68E-13 2.60E-13 3.34E-13 3.07E-13
2.95E-13 2.43E-13 2.36E-13 2.86E-13 4.76E-13 2.18E-13 4.69E-13 2.52E-13
2.79E-13 3.17E-13 2.87E-13 2.65E-13 3.18E-13 2.71E-13 2.23E-13 2.79E-13
2.56E-13 2.38E-13 3.05E-13 2.94E-13 3.23E-13 2.64E-13 2.76E-13 2.32E-13
5.66E-13 4.37E-13 2.37E-13 3.07E-13 2.15E-13 2.68E-13 3.21E-13 2.87E-13
1.99E-13 2.53E-13 2.35E-13 2.44E-13 2.30E-13 2.39E-13 3.30E-13 2.55E-13
2.60E-13 2.03E-13 2.22E-13 2.69E-13 2.29E-13 2.91E-13 2.07E-13 2.67E-13
2.78E-13 2.51E-13 2.35E-13 2.58E-13 2.28E-13 3.39E-13 2.44E-13 2.27E-13
2.17E-13 2.54E-13 2.17E-13 2.13E-13 2.44E-13 2.48E-13 2.98E-13 3.21E-13
2.63E-13 2.86E-13 3.01E-13 2.56E-13 2.51E-13 2.77E-13 2.91E-13 2.43E-13
2.95E-13 2.72E-13 2.78E-13 2.71E-13 2.31E-13 3.11E-13 3.11E-13 2.83E-13
2.44E-13 2.77E-13 2.06E-13 2.27E-13 2.87E-13 2.99E-13 2.96E-13 2.83E-13
2.37E-13 2.58E-13 2.97E-13 2.57E-13 2.63E-13 2.76E-13 2.38E-13 2.63E-13
2.64E-13 2.17E-13 3.04E-13 2.79E-13 2.70E-13 2.61E-13 2.40E-13 2.57E-13
2.59E-13 2.33E-13 2.24E-13 3.17E-13 2.24E-13 2.66E-13 3.62E-13 2.95E-13
2.09E-13 2.64E-13 2.20E-13 3.05E-13 2.29E-13 2.22E-13 2.33E-13 2.55E-13
2.62E-13 2.18E-13 2.36E-13 2.35E-13 1.99E-13 2.17E-13 2.35E-13 3.08E-13
2.47E-13 2.44E-13 2.65E-13 2.42E-13 2.45E-13 2.47E-13 2.68E-13 2.45E-13
3.03E-13 2.80E-13 2.04E-13 2.92E-13 2.22E-13 2.83E-13 2.36E-13 3.52E-13
2.67E-13 2.67E-13 3.11E-13 4.18E-13 2.31E-13 3.53E-13 2.95E-13 2.77E-13
3.64E-13 2.60E-13 2.55E-13 3.87E-13 2.60E-13 3.42E-13 4.61E-13 3.40E-13
4.11E-13 3.98E-13 3.46E-13 3.61E-13 4.72E-13 3.52E-13 3.99E-13 4.33E-13
5.07E-13 4.06E-13 4.69E-13 3.31E-13 3.67E-13 5.25E-13 3.43E-13 4.07E-13
4.46E-13 6.08E-13 3.60E-13 4.89E-13 4.27E-13 4.02E-13 5.52E-13 3.67E-13
4.44E-13 3.61E-13 3.54E-13 4.55E-13 6.70E-13 3.41E-13 4.72E-13 6.00E-13
3.01E-13 5.07E-13 4.43E-13 5.56E-13 5.88E-13 3.48E-13 4.98E-13 4.09E-13
4.43E-13 4.74E-13 7.74E-13 3.75E-13 4.89E-13 3.50E-13 3.70E-13 5.48E-13
3.83E-13 3.66E-13 3.54E-13 3.15E-13 3.87E-13 4.57E-13 3.53E-13 5.73E-13
3.47E-13 4.90E-13 4.24E-13 3.45E-13 5.13E-13 5.39E-13 3.52E-13 5.45E-13
3.01E-13 3.86E-13 4.71E-13 4.30E-13 3.69E-13 3.24E-13 3.30E-13 3.95E-13
3.10E-13 3.26E-13 4.64E-13 3.46E-13 3.57E-13 4.02E-13 3.79E-13 4.17E-13
5.07E-13 3.43E-13 3.42E-13 3.74E-13 6.56E-13 4.80E-13 6.47E-13 3.79E-13
3.68E-13 4.67E-13 6.08E-13 3.73E-13 5.26E-13 7.08E-13 9.86E-13 5.21E-13
3.23E-13 5.24E-13 2.70E-13 3.13E-13 3.85E-13 5.99E-13 6.69E-13 4.29E-13
3.50E-13 4.84E-13 2.87E-13 4.44E-13 3.80E-13 3.51E-13 4.07E-13 2.95E-13
6.72E-13 3.67E-13 2.91E-13 5.78E-13 2.82E-13 3.32E-13 3.35E-13 2.38E-13
1.77E-13 2.70E-13 3.49E-13 2.09E-13 3.17E-13 4.95E-13 3.26E-13 2.61E-13
3.58E-13 3.61E-13 2.95E-13 4.66E-13 3.21E-13 2.95E-13 5.48E-13 4.93E-13
3.51E-13 4.45E-13 3.03E-13 4.76E-13 2.66E-13 5.72E-13 7.47E-13 4.03E-13
4.96E-13 5.52E-13 3.00E-13 3.34E-13 4.91E-13 2.62E-13 4.23E-13 5.80E-13
5.68E-13 5.17E-13 3.18E-13 3.34E-13 3.22E-13 3.21E-13 2.47E-13 4.57E-13
3.04E-13 3.27E-13 3.05E-13 4.47E-13 3.82E-13 4.16E-13 3.40E-13 2.97E-13
4.17E-13 5.02E-13 3.32E-13 2.53E-13 4.02E-13 2.98E-13 4.69E-13 2.62E-13
2.73E-13 3.15E-13 3.55E-13 3.31E-13 5.17E-13 3.31E-13 2.97E-13 3.96E-13
2.64E-13 4.29E-13 3.55E-13 4.34E-13 3.81E-13 4.05E-13 4.33E-13 3.27E-13
5.81E-13 4.42E-13 3.93E-13 4.16E-13 6.12E-13 6.15E-13 4.80E-13 5.07E-13
4.34E-13 5.02E-13 4.41E-13 3.59E-13 4.56E-13 2.71E-13 5.37E-13 3.75E-13
3.66E-13 3.58E-13 3.08E-13 3.38E-13 3.48E-13 3.39E-13 3.02E-13 3.50E-13
3.34E-13 2.56E-13 2.72E-13 3.32E-13 3.64E-13 4.26E-13 4.09E-13 4.66E-13
3.33E-13 3.87E-13 3.73E-13 3.51E-13 3.31E-13 2.84E-13 2.60E-13 3.79E-13
2.88E-13 3.24E-13 4.81E-13 3.30E-13 2.64E-13 4.86E-13 4.67E-13 2.95E-13
4.11E-13 5.40E-13 4.64E-13 3.13E-13 3.51E-13 3.44E-13 3.92E-13 2.99E-13
3.58E-13 4.20E-13 4.27E-13 2.96E-13 3.55E-13 2.49E-13 3.03E-13 4.23E-13
3.54E-13 4.45E-13 3.06E-13 6.24E-13 4.25E-13 4.49E-13 1.48E-12 5.61E-13
3.73E-13 2.60E-13 2.98E-13 7.12E-13 5.50E-13 8.06E-13 5.91E-13 8.06E-13
2.65E-13 3.51E-13 4.59E-13 4.83E-13 3.93E-13 5.44E-13 5.76E-13 5.96E-13
6.81E-13 1.38E-12 4.06E-13 5.16E-13 4.08E-13 3.32E-13 7.94E-13 4.20E-13
4.19E-13 3.98E-13 1.27E-13 2.86E-13 2.77E-13 3.29E-13 1.39E-13 2.03E-13
1.50E-13 6.53E-13 1.17E-12 1.75E-12 1.10E-12 8.30E-13 2.79E-13 4.87E-13
1.43E-13 3.02E-13 1.05E-13 5.14E-14 7.91E-13 7.59E-13 1.79E-13 2.37E-12
2.48E-11 2.53E-11 2.15E-11 2.49E-11 4.25E-11 4.81E-11 5.21E-11 5.86E-11
4.85E-11 4.64E-11 4.72E-11 4.60E-11 6.38E-11 5.79E-11 5.10E-11 9.84E-11
7.26E-11 8.50E-11 6.47E-11 7.31E-11 8.53E-11 8.04E-11 8.73E-11 9.00E-11
4.91E-11 4.64E-11 5.46E-11 4.55E-11 4.92E-11 4.72E-11 4.10E-11 4.89E-11
9.61E-11 1.07E-10 8.98E-11 1.15E-10 9.65E-11 1.15E-10 1.07E-10 1.07E-10
9.93E-11 9.77E-11 9.26E-11 8.65E-11 7.62E-11 1.04E-10 1.02E-10 1.04E-10
9.26E-11 1.08E-10 1.45E-10 1.01E-10 1.31E-10 1.40E-10 1.49E-10 1.58E-10
1.24E-10 1.18E-10 1.06E-10 1.23E-10 1.26E-10 1.32E-10 1.49E-10 1.71E-10
1.49E-10 1.43E-10 1.35E-10 1.25E-10 1.28E-10 1.36E-10 1.30E-10 1.58E-10
1.71E-10 1.30E-10 1.43E-10 1.60E-10 1.59E-10 1.49E-10 1.66E-10 1.37E-10
1.25E-10 1.04E-10 9.60E-11 9.57E-11 1.59E-10 2.04E-10 1.96E-10 1.86E-10
1.74E-10 1.85E-10 1.67E-10 2.02E-10 1.90E-10 2.46E-10 1.83E-10 1.76E-10
2.02E-10 2.02E-10 1.86E-10 1.61E-10 1.63E-10 1.92E-10 1.91E-10 1.78E-10
1.64E-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 1.99E-10 2.17E-10 2.31E-10 2.26E-10
1.87E-10 2.32E-10 2.10E-10 2.40E-10 2.18E-10 2.28E-10 2.30E-10 2.36E-10
2.54E-10 2.32E-10 2.27E-10 2.15E-10 2.13E-10 2.38E-10 2.42E-10 2.26E-10
2.46E-10 2.25E-10 2.17E-10 2.46E-10 2.34E-10 2.44E-10 2.21E-10 2.56E-10
2.35E-10 2.08E-10 2.85E-10 2.84E-10 2.19E-10 2.23E-10 2.54E-10 2.55E-10
2.19E-10 2.62E-10 2.58E-10 2.48E-10 2.10E-10 2.27E-10 2.23E-10 2.12E-10
1.88E-10 2.30E-10 2.43E-10 1.94E-10 2.59E-10 2.17E-10 2.56E-10 2.45E-10
2.52E-10 2.11E-10 2.58E-10 2.62E-10 2.78E-10 2.94E-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 2.68E-10 3.24E-10 2.78E-10 2.98E-10 3.54E-10 3.51E-10
2.84E-10 2.90E-10 2.80E-10 3.07E-10 3.17E-10 3.36E-10 3.59E-10 3.41E-10
2.96E-10 3.31E-10 3.23E-10 3.52E-10 3.43E-10 3.46E-10 3.76E-10 3.63E-10
3.44E-10 3.37E-10 3.45E-10 3.01E-10 3.56E-10 3.21E-10 3.02E-10 3.43E-10
3.38E-10 3.41E-10 3.41E-10 3.35E-10 3.32E-10 3.47E-10 3.89E-10 3.03E-10
3.07E-10 3.53E-10 3.38E-10 3.09E-10 3.59E-10 3.76E-10 3.57E-10 3.26E-10
3.50E-10 3.44E-10 3.84E-10 3.33E-10 3.84E-10 3.77E-10 3.83E-10 3.86E-10
3.72E-10 3.75E-10 3.52E-10 3.74E-10 4.03E-10 3.43E-10 3.81E-10 4.03E-10
4.03E-10 3.60E-10 4.42E-10 3.90E-10 4.38E-10 3.67E-10 4.37E-10 2.96E-10
3.80E-10 3.87E-10 4.16E-10 3.90E-10 4.33E-10 4.09E-10 3.90E-10 3.97E-10
3.57E-10 4.16E-10 4.95E-10 3.68E-10 4.18E-10 4.28E-10 4.62E-10 4.52E-10
4.69E-10 4.70E-10 4.53E-10 4.38E-10 3.77E-10 4.75E-10 4.73E-10 4.33E-10
4.68E-10 4.74E-10 4.24E-10 5.37E-10 5.13E-10 4.63E-10 5.05E-10 4.47E-10
4.90E-10 4.99E-10 4.79E-10 4.56E-10 5.14E-10 4.65E-10 5.13E-10 4.74E-10
4.93E-10 4.63E-10 4.66E-10 4.70E-10 4.35E-10 4.33E-10 3.92E-10 4.67E-10
4.37E-10 5.46E-10 4.24E-10 5.19E-10 4.65E-10 4.84E-10 5.05E-10 4.85E-10
4.91E-10 4.52E-10 5.15E-10 5.28E-10 5.11E-10 5.41E-10 5.22E-10 5.66E-10
5.90E-10 5.14E-10 5.69E-10 5.80E-10 5.73E-10 6.28E-10 6.08E-10 5.33E-10
5.64E-10 5.55E-10 6.04E-10 5.31E-10 6.09E-10 5.75E-10 5.83E-10 6.96E-10
6.19E-10 5.56E-10 6.29E-10 5.93E-10 5.56E-10 6.05E-10 6.63E-10 6.51E-10
6.46E-10 6.23E-10 6.25E-10 6.26E-10 7.24E-10 6.58E-10 5.98E-10 6.97E-10
7.20E-10 6.41E-10 5.94E-10 6.99E-10 6.21E-10 6.49E-10 6.74E-10 7.40E-10
7.43E-10 7.36E-10 6.92E-10 6.19E-10 6.65E-10 7.10E-10 7.17E-10 7.11E-10
6.56E-10 6.31E-10 7.30E-10 7.11E-10 7.62E-10 6.86E-10 6.24E-10 6.77E-10
7.20E-10 6.43E-10 6.99E-10 7.74E-10 6.73E-10 6.49E-10 7.21E-10 7.17E-10
6.98E-10 6.84E-10 7.66E-10 7.27E-10 7.73E-10 6.80E-10 7.58E-10 7.13E-10
7.20E-10 7.84E-10 7.74E-10 7.48E-10 7.87E-10 8.74E-10 8.42E-10 7.13E-10
9.65E-10 8.66E-10 7.43E-10 8.37E-10 7.52E-10 7.92E-10 8.41E-10 8.83E-10
9.00E-10 8.95E-10 1.00E-09 8.34E-10 8.62E-10 8.80E-10 8.24E-10 8.30E-10
8.89E-10 8.28E-10 8.53E-10 8.76E-10 9.33E-10 8.89E-10 9.57E-10 9.47E-10
9.18E-10 1.13E-09 9.06E-10 9.21E-10 8.74E-10 9.15E-10 1.10E-09 1.12E-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 1.18E-09 1.14E-09
1.08E-09 1.05E-09 1.11E-09 1.12E-09 1.18E-09 1.14E-09 1.06E-09 1.18E-09
1.13E-09 1.20E-09 1.10E-09 1.18E-09 1.23E-09 1.38E-09 1.09E-09 9.98E-10
1.13E-09 1.19E-09 1.16E-09 1.22E-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 1.26E-09 1.33E-09 1.28E-09 1.49E-09 1.44E-09
1.40E-09 1.36E-09 1.66E-09 1.80E-09 1.50E-09 1.37E-09 1.49E-09 1.57E-09
1.73E-09 1.49E-09 1.58E-09 1.79E-09 1.60E-09 1.69E-09 1.64E-09 1.77E-09
1.74E-09 1.79E-09 1.71E-09 1.98E-09 2.17E-09 1.64E-09 2.17E-09 2.01E-09
1.76E-09 2.03E-09 1.86E-09 1.80E-09 1.86E-09 2.07E-09 2.11E-09 2.02E-09
2.08E-09 2.33E-09 1.67E-09 2.43E-09 2.13E-09 2.19E-09 2.10E-09 2.19E-09
2.10E-09 1.79E-09 2.23E-09 2.01E-09 2.36E-09 2.08E-09 2.43E-09 2.08E-09
2.17E-09 2.29E-09 2.59E-09 2.27E-09 2.01E-09 2.07E-09 2.17E-09 2.33E-09
2.42E-09 2.32E-09 2.30E-09 2.40E-09 2.31E-09 2.55E-09 2.59E-09 2.49E-09
2.91E-09 2.17E-09 2.17E-09 2.77E-09 3.06E-09 2.42E-09 2.45E-09 3.02E-09
2.70E-09 2.44E-09 2.98E-09 2.93E-09 2.80E-09 2.80E-09 2.64E-09 2.79E-09
3.23E-09 2.87E-09 3.16E-09 3.60E-09 3.09E-09 3.47E-09 3.02E-09 3.31E-09
3.64E-09 3.78E-09 3.44E-09 3.28E-09 4.64E-09 3.61E-09 3.54E-09 3.85E-09
3.30E-09 4.03E-09 3.33E-09 3.47E-09 3.61E-09 3.93E-09 3.66E-09 4.02E-09
4.04E-09 3.69E-09 3.89E-09 3.97E-09 3.49E-09 4.21E-09 4.57E-09 3.66E-09
4.61E-09 4.08E-09 4.07E-09 4.37E-09 5.17E-09 5.06E-09 3.94E-09 3.79E-09
4.98E-09 3.85E-09 4.02E-09 3.60E-09 4.94E-09 4.24E-09 4.53E-09 4.04E-09
4.33E-09 4.41E-09 4.78E-09 5.08E-09 4.86E-09 4.85E-09 4.50E-09 4.17E-09
4.28E-09 4.47E-09 5.44E-09 5.71E-09 5.03E-09 5.86E-09 5.21E-09 5.11E-09
5.55E-09 5.79E-09 6.48E-09 5.93E-09 6.66E-09 6.28E-09 5.84E-09 6.95E-09
7.25E-09 7.44E-09 5.54E-09 7.11E-09 6.23E-09 7.20E-09 6.93E-09 7.46E-09
7.43E-09 8.33E-09 7.10E-09 7.10E-09 7.27E-09 7.39E-09 7.60E-09 9.05E-09
9.00E-09 8.27E-09 8.87E-09 7.91E-09 1.00E-08 1.11E-08 1.20E-08 1.16E-08
1.01E-08 1.16E-08 1.24E-08 1.04E-08 1.28E-08 1.11E-08 1.24E-08 1.21E-08
1.39E-08 1.21E-08 1.36E-08 1.41E-08 1.28E-08 1.47E-08 1.70E-08 1.78E-08
1.40E-08 1.57E-08 1.64E-08 1.46E-08 1.57E-08 1.63E-08 1.89E-08 1.76E-08
1.69E-08 1.81E-08 1.79E-08 3.05E-08 2.21E-08 2.06E-08 2.19E-08 2.34E-08
2.02E-08 2.55E-08 3.07E-08 2.53E-08 2.47E-08 3.07E-08 2.97E-08 3.26E-08
2.89E-08 3.24E-08 3.51E-08 3.70E-08 3.26E-08 3.86E-08 3.89E-08 3.78E-08
4.07E-08 4.69E-08 3.58E-08 5.05E-08 4.84E-08 5.45E-08 5.18E-08 4.33E-08
4.70E-08 5.11E-08 5.09E-08 6.11E-08 5.79E-08 5.76E-08 6.21E-08 7.17E-08
6.24E-08 6.72E-08 6.80E-08 7.01E-08 7.78E-08 7.60E-08 7.66E-08 7.99E-08
7.84E-08 1.39E-07 9.25E-08 1.10E-07 1.07E-07 9.28E-08 1.06E-07 1.38E-07
1.38E-07 1.41E-07 1.16E-07 1.36E-07 1.77E-07 1.44E-07 2.32E-07 1.63E-07
1.51E-07 1.96E-07 2.14E-07 1.82E-07 2.17E-07 2.30E-07 2.22E-07 1.98E-07
2.93E-07 2.36E-07 2.21E-07 2.09E-07 2.82E-07 2.96E-07 3.60E-07 2.87E-07
3.85E-07 2.32E-07 3.46E-07 3.86E-07 3.19E-07 3.63E-07 3.83E-07 4.60E-07
5.47E-07 5.06E-07 4.18E-07 5.62E-07 5.28E-07 5.80E-07 4.50E-07 6.93E-07
6.35E-07 6.83E-07 6.29E-07 6.00E-07 8.65E-07 7.55E-07 8.31E-07 8.51E-07
7.38E-07 7.34E-07 8.66E-07 9.20E-07 9.53E-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 1.84E-06 1.47E-06 1.28E-06
1.19E-06 1.38E-06 1.72E-06 1.79E-06 1.47E-06 1.86E-06 2.32E-06 2.29E-06
1.91E-06 2.99E-06 2.39E-06 2.39E-06 2.60E-06 2.58E-06 2.06E-06 2.36E-06
2.66E-06 2.68E-06 3.65E-06 3.02E-06 3.51E-06 3.17E-06 2.66E-06 3.66E-06
2.97E-06 2.98E-06 2.58E-06 3.63E-06 5.24E-06 3.11E-06 3.67E-06 3.76E-06
3.66E-06 3.13E-06 4.60E-06 3.76E-06 5.41E-06 3.75E-06 4.97E-06 5.68E-06
5.90E-06 5.69E-06 5.07E-06 5.36E-06 6.85E-06 4.83E-06 5.18E-06 5.44E-06
7.41E-06 7.35E-06 6.20E-06 7.36E-06 7.96E-06 7.25E-06 7.50E-06 7.01E-06
8.06E-06 9.21E-06 9.90E-06 8.69E-06 8.89E-06 8.65E-06 1.04E-05 1.07E-05
9.75E-06 9.33E-06 7.98E-06 8.03E-06 8.70E-06 1.02E-05 8.94E-06 1.17E-05
1.34E-05 9.56E-06 1.19E-05 1.21E-05 1.11E-05 9.23E-06 1.34E-05 9.21E-06
1.09E-05 1.32E-05 1.30E-05 1.36E-05 1.24E-05 1.16E-05 1.44E-05 1.11E-05
1.16E-05 1.36E-05 1.30E-05 1.29E-05 1.38E-05 1.62E-05 1.35E-05 1.31E-05
1.30E-05 1.71E-05 1.64E-05 1.49E-05 1.72E-05 1.40E-05 1.34E-05 1.66E-05
1.64E-05 1.49E-05 1.64E-05 1.82E-05 1.95E-05 1.79E-05 1.86E-05 1.71E-05
2.10E-05 1.62E-05 1.99E-05 1.74E-05 2.06E-05 2.26E-05 2.29E-05 2.92E-05
2.07E-05 1.84E-05 2.22E-05 2.35E-05 2.22E-05 2.25E-05 2.10E-05 2.20E-05
2.95E-05 2.44E-05 2.15E-05 2.26E-05 3.60E-05 2.74E-05 2.91E-05 2.97E-05
2.91E-05 2.83E-05 3.11E-05 2.42E-05 3.06E-05 3.00E-05 3.14E-05 3.43E-05
3.07E-05 3.75E-05 3.69E-05 3.95E-05 3.08E-05 3.76E-05 3.32E-05 4.24E-05
3.46E-05 4.78E-05 5.95E-05 3.94E-05 4.76E-05 4.17E-05 5.29E-05 3.58E-05
4.89E-05 4.73E-05 4.59E-05 4.19E-05 5.19E-05 4.93E-05 6.01E-05 5.77E-05
6.52E-05 5.50E-05 5.89E-05 5.49E-05 7.16E-05 6.84E-05 7.45E-05 6.05E-05
7.07E-05 7.87E-05 6.08E-05 7.19E-05 8.37E-05 6.52E-05 8.91E-05 8.15E-05
8.24E-05 9.70E-05 1.01E-04 9.52E-05 1.06E-04 8.99E-05 1.19E-04 1.23E-04
1.07E-04 1.02E-04 1.25E-04 1.72E-04 1.26E-04 1.70E-04 1.44E-04 1.39E-04
1.66E-04 1.81E-04 1.82E-04 1.64E-04 1.94E-04 2.00E-04 2.10E-04 2.17E-04
1.97E-04 2.72E-04 2.82E-04 3.58E-04 3.09E-04 3.78E-04 3.87E-04 4.30E-04
0.0000 0.0000 0.5000 1 4.65676E-04 kpt; spin; max resid(k); each band:
7.84E-14 3.06E-15 9.59E-14 2.92E-13 9.89E-15 7.74E-14 3.86E-14 2.60E-14
3.34E-14 9.63E-15 2.70E-14 1.76E-14 2.70E-14 1.27E-14 2.09E-14 1.57E-14
2.01E-14 1.69E-14 1.52E-14 2.22E-14 1.37E-14 1.73E-14 2.30E-14 1.85E-14
8.94E-14 2.03E-14 2.18E-14 2.25E-14 2.39E-14 2.19E-14 2.41E-14 1.83E-14
1.52E-14 1.41E-14 1.38E-14 1.52E-14 1.05E-14 1.97E-14 2.15E-14 1.65E-14
1.52E-14 1.55E-14 3.02E-14 1.14E-14 1.52E-14 1.52E-14 1.76E-14 1.44E-14
3.02E-14 1.73E-14 2.49E-14 5.80E-14 8.68E-13 3.05E-13 3.21E-14 2.13E-14
2.63E-14 1.69E-14 1.73E-14 2.57E-14 1.62E-14 1.42E-14 1.36E-14 1.56E-14
1.54E-14 1.04E-14 1.48E-14 2.24E-14 1.58E-14 1.43E-14 9.59E-15 1.93E-14
2.52E-14 2.21E-14 2.49E-14 1.83E-14 1.99E-14 2.10E-14 1.31E-14 1.97E-14
1.72E-14 1.52E-14 2.12E-14 2.54E-14 2.12E-14 1.68E-14 2.47E-14 2.09E-14
1.57E-14 1.88E-14 1.67E-14 2.00E-14 1.48E-14 2.00E-14 1.92E-14 1.86E-14
2.02E-14 2.18E-14 2.87E-14 3.38E-14 1.58E-14 2.76E-14 1.76E-14 2.41E-14
2.42E-14 3.29E-14 2.65E-14 3.74E-14 2.19E-14 1.63E-14 2.54E-14 2.62E-14
2.05E-14 9.91E-14 3.08E-14 1.22E-13 7.00E-14 3.99E-14 1.06E-13 7.03E-14
5.67E-13 1.16E-14 1.31E-15 1.40E-13 5.85E-15 8.92E-15 9.90E-16 5.05E-14
4.55E-15 4.49E-14 5.96E-14 5.24E-14 5.86E-14 4.83E-14 1.64E-14 6.17E-15
4.77E-14 1.76E-14 9.38E-14 2.48E-15 2.82E-14 8.29E-14 9.46E-15 3.35E-15
1.87E-14 3.65E-14 2.11E-14 9.73E-15 1.18E-14 4.45E-15 4.01E-14 3.09E-14
2.22E-14 1.54E-13 1.42E-14 8.20E-15 1.46E-14 3.60E-14 3.48E-13 3.48E-13
5.08E-14 2.55E-14 1.52E-13 2.19E-14 3.69E-14 2.85E-13 5.63E-15 1.19E-14
1.24E-14 1.03E-13 1.03E-14 2.63E-14 1.12E-13 1.59E-14 3.47E-14 3.18E-14
7.00E-15 7.15E-15 1.38E-13 2.57E-14 1.78E-14 1.34E-14 8.36E-15 6.85E-15
1.98E-14 1.00E-13 3.95E-14 1.04E-13 5.04E-14 2.12E-14 5.08E-14 1.82E-14
3.99E-15 6.45E-15 1.19E-14 3.81E-14 2.05E-14 3.24E-14 1.07E-14 1.83E-14
1.18E-14 8.65E-15 4.21E-14 1.68E-14 1.23E-14 2.24E-14 1.51E-14 1.11E-13
2.48E-14 6.35E-14 6.96E-14 4.81E-14 2.71E-14 2.83E-14 3.64E-14 3.23E-14
3.55E-14 4.81E-14 3.64E-14 1.79E-14 4.18E-14 1.92E-14 4.95E-14 2.48E-14
3.72E-14 4.02E-14 1.24E-14 3.39E-14 3.29E-14 7.94E-14 4.66E-14 3.33E-14
1.88E-14 1.00E-13 4.09E-14 1.17E-14 1.09E-14 1.47E-14 5.74E-14 1.76E-14
6.98E-14 1.80E-14 8.87E-14 1.18E-14 8.35E-14 2.51E-14 1.96E-14 1.33E-14
1.26E-14 1.50E-14 8.50E-14 5.55E-14 1.55E-14 3.21E-14 5.32E-15 1.00E-13
4.26E-13 2.82E-14 2.14E-13 5.58E-13 3.57E-13 3.15E-13 1.09E-13 6.64E-14
2.14E-13 3.41E-13 7.93E-14 3.90E-13 6.49E-13 6.07E-13 1.87E-13 1.02E-12
3.39E-13 2.55E-13 4.72E-14 1.85E-13 2.25E-13 9.46E-13 8.29E-13 5.51E-13
2.10E-12 4.21E-13 4.58E-13 2.68E-13 3.54E-13 4.25E-13 2.44E-13 4.58E-13
5.04E-13 2.83E-13 4.53E-13 2.65E-13 1.68E-13 2.05E-13 3.16E-13 1.61E-13
2.16E-13 1.97E-13 2.91E-13 2.48E-13 2.30E-13 2.35E-13 2.21E-13 2.14E-13
1.96E-13 2.37E-13 2.05E-13 2.86E-13 2.59E-13 3.32E-13 2.14E-13 2.34E-13
1.93E-13 3.09E-13 3.88E-13 3.16E-13 2.82E-13 4.48E-13 3.10E-13 3.78E-13
5.26E-13 4.13E-13 4.55E-13 2.28E-13 2.59E-13 3.93E-13 2.49E-13 1.78E-13
2.29E-13 2.47E-13 2.71E-13 2.22E-13 3.76E-13 3.42E-13 3.65E-13 3.26E-13
2.37E-13 2.06E-13 2.14E-13 2.13E-13 3.47E-13 3.20E-13 3.57E-13 4.55E-13
4.36E-13 2.84E-13 2.44E-13 5.81E-13 3.93E-13 3.14E-13 2.66E-13 9.74E-13
1.12E-12 3.22E-13 3.23E-13 4.06E-13 4.81E-13 2.30E-13 4.66E-13 7.81E-13
6.75E-13 5.22E-13 3.45E-12 1.13E-12 4.16E-13 5.22E-13 8.36E-13 8.74E-13
1.16E-12 3.53E-13 4.83E-13 1.16E-12 4.45E-13 5.64E-13 4.76E-13 3.75E-13
4.05E-13 6.17E-13 3.95E-13 3.62E-13 3.75E-13 8.69E-13 3.87E-13 2.37E-13
4.88E-13 3.98E-13 6.14E-13 3.32E-13 6.35E-13 5.39E-13 3.38E-13 3.92E-13
4.90E-13 4.46E-13 4.82E-13 2.88E-13 3.44E-13 5.16E-13 4.15E-13 6.06E-13
4.28E-13 2.33E-13 8.32E-13 3.73E-13 3.20E-13 3.25E-13 4.93E-13 4.42E-13
4.15E-13 3.21E-13 3.10E-13 4.46E-13 6.51E-13 4.69E-13 2.48E-13 2.25E-13
2.99E-13 5.53E-13 3.30E-13 2.95E-13 2.79E-13 3.31E-13 3.26E-13 2.78E-13
2.03E-13 2.91E-13 2.48E-13 2.63E-13 3.22E-13 2.78E-13 2.65E-13 2.50E-13
2.19E-13 3.56E-13 2.32E-13 2.20E-13 2.47E-13 2.46E-13 2.93E-13 2.73E-13
2.15E-13 4.43E-13 2.72E-13 3.29E-13 1.97E-13 4.93E-13 2.56E-13 2.45E-13
1.99E-13 2.59E-13 3.81E-13 3.20E-13 2.65E-13 3.26E-13 2.35E-13 4.12E-13
2.30E-13 4.09E-13 3.58E-13 4.55E-13 2.68E-13 2.70E-13 2.84E-13 3.19E-13
4.50E-13 3.03E-13 3.06E-13 2.66E-13 5.70E-13 4.24E-13 5.99E-13 2.79E-13
5.23E-13 2.68E-13 2.59E-13 2.98E-13 2.57E-13 4.99E-13 3.30E-13 3.08E-13
2.59E-13 2.69E-13 2.65E-13 2.85E-13 2.94E-13 1.93E-13 3.29E-13 3.14E-13
2.30E-13 2.55E-13 2.26E-13 3.13E-13 2.31E-13 2.78E-13 2.94E-13 2.14E-13
2.65E-13 3.88E-13 2.78E-13 2.41E-13 2.64E-13 2.93E-13 3.01E-13 2.92E-13
2.78E-13 2.43E-13 2.71E-13 2.66E-13 3.46E-13 2.97E-13 2.17E-13 2.82E-13
3.14E-13 2.53E-13 2.83E-13 2.51E-13 3.17E-13 3.29E-13 2.40E-13 2.47E-13
3.04E-13 3.00E-13 2.83E-13 3.97E-13 3.01E-13 3.48E-13 3.64E-13 3.07E-13
4.44E-13 3.16E-13 3.02E-13 3.50E-13 3.03E-13 2.29E-13 2.98E-13 3.07E-13
2.70E-13 3.18E-13 2.69E-13 2.26E-13 2.49E-13 2.68E-13 1.94E-13 2.43E-13
6.02E-13 2.66E-13 2.62E-13 2.80E-13 2.68E-13 3.30E-13 3.11E-13 2.29E-13
2.44E-13 3.42E-13 2.34E-13 2.51E-13 2.88E-13 2.27E-13 3.50E-13 2.57E-13
2.79E-13 3.02E-13 2.71E-13 3.02E-13 3.42E-13 2.07E-13 3.06E-13 2.17E-13
2.23E-13 2.36E-13 3.11E-13 2.50E-13 3.01E-13 2.41E-13 2.20E-13 3.48E-13
2.36E-13 2.71E-13 3.11E-13 3.91E-13 3.16E-13 2.19E-13 2.52E-13 3.34E-13
3.67E-13 2.36E-13 2.61E-13 2.18E-13 2.23E-13 2.54E-13 2.19E-13 2.27E-13
2.55E-13 2.27E-13 2.55E-13 2.45E-13 2.31E-13 2.98E-13 2.57E-13 2.53E-13
4.17E-13 2.59E-13 2.47E-13 2.53E-13 2.90E-13 2.32E-13 2.35E-13 2.63E-13
2.91E-13 1.98E-13 2.75E-13 2.51E-13 2.26E-13 2.18E-13 2.47E-13 2.23E-13
2.13E-13 2.98E-13 2.36E-13 3.25E-13 2.03E-13 2.90E-13 2.36E-13 2.13E-13
2.56E-13 2.72E-13 2.05E-13 3.45E-13 2.78E-13 2.29E-13 4.48E-13 2.20E-13
3.21E-13 2.31E-13 2.87E-13 2.28E-13 2.68E-13 2.72E-13 2.45E-13 2.60E-13
2.90E-13 3.26E-13 3.11E-13 3.67E-13 2.51E-13 2.34E-13 2.55E-13 2.61E-13
2.36E-13 2.81E-13 2.36E-13 2.60E-13 2.84E-13 3.04E-13 3.20E-13 2.50E-13
2.39E-13 3.26E-13 2.98E-13 2.84E-13 2.47E-13 2.35E-13 2.34E-13 2.12E-13
2.74E-13 2.32E-13 2.54E-13 2.90E-13 3.12E-13 2.27E-13 2.82E-13 3.01E-13
2.44E-13 2.37E-13 2.10E-13 2.30E-13 2.39E-13 2.54E-13 2.73E-13 3.12E-13
2.96E-13 2.52E-13 3.40E-13 2.60E-13 2.96E-13 2.72E-13 3.78E-13 3.45E-13
2.50E-13 2.31E-13 3.15E-13 2.73E-13 3.62E-13 4.16E-13 3.83E-13 3.24E-13
3.17E-13 3.10E-13 3.76E-13 3.75E-13 2.68E-13 3.46E-13 4.23E-13 3.21E-13
3.59E-13 3.47E-13 2.92E-13 3.02E-13 3.64E-13 3.42E-13 3.52E-13 3.32E-13
3.03E-13 3.30E-13 4.53E-13 3.54E-13 4.86E-13 3.45E-13 3.31E-13 3.62E-13
3.95E-13 3.72E-13 4.54E-13 3.62E-13 5.95E-13 3.51E-13 6.52E-13 6.80E-13
4.23E-13 4.63E-13 4.04E-13 4.41E-13 3.49E-13 3.78E-13 5.11E-13 4.90E-13
2.81E-13 4.76E-13 3.89E-13 3.95E-13 4.45E-13 4.77E-13 4.20E-13 4.84E-13
3.73E-13 8.97E-13 4.89E-13 3.99E-13 3.86E-13 2.84E-13 5.24E-13 3.82E-13
4.02E-13 4.71E-13 4.98E-13 3.69E-13 3.32E-13 3.93E-13 4.43E-13 8.49E-13
5.99E-13 4.64E-13 4.47E-13 6.65E-13 4.31E-13 5.22E-13 3.24E-13 4.26E-13
3.61E-13 3.79E-13 4.77E-13 4.07E-13 2.97E-13 4.81E-13 3.72E-13 4.72E-13
3.81E-13 2.89E-13 3.54E-13 5.15E-13 3.41E-13 4.80E-13 3.99E-13 4.79E-13
3.10E-13 3.28E-13 4.87E-13 4.82E-13 3.56E-13 4.36E-13 4.71E-13 3.59E-13
3.22E-13 4.29E-13 4.03E-13 4.46E-13 3.70E-13 2.97E-13 4.98E-13 4.51E-13
3.89E-13 3.61E-13 3.25E-13 4.53E-13 6.12E-13 6.48E-13 8.01E-13 4.99E-13
3.85E-13 4.08E-13 5.28E-13 5.85E-13 2.98E-13 6.50E-13 5.61E-13 3.88E-13
4.47E-13 3.92E-13 3.87E-13 5.11E-13 3.02E-13 4.79E-13 5.59E-13 4.97E-13
3.01E-13 3.96E-13 5.14E-13 7.68E-13 3.71E-13 3.04E-13 2.91E-13 3.01E-13
2.63E-13 2.57E-13 3.15E-13 2.46E-13 3.05E-13 2.69E-13 3.81E-13 3.37E-13
5.22E-13 2.95E-13 3.44E-13 4.72E-13 3.24E-13 3.50E-13 3.07E-13 3.44E-13
4.62E-13 3.30E-13 3.98E-13 6.65E-13 7.79E-13 3.79E-13 5.10E-13 3.07E-13
3.04E-13 4.26E-13 5.18E-13 3.67E-13 4.49E-13 4.03E-13 2.82E-13 4.23E-13
3.30E-13 3.10E-13 5.41E-13 2.87E-13 2.53E-13 3.55E-13 2.84E-13 4.08E-13
3.84E-13 3.03E-13 3.20E-13 3.11E-13 6.06E-13 3.03E-13 3.46E-13 6.57E-13
4.17E-13 4.72E-13 3.25E-13 3.86E-13 2.77E-13 2.29E-13 4.02E-13 3.08E-13
3.34E-13 3.59E-13 3.03E-13 3.80E-13 3.73E-13 2.79E-13 3.08E-13 3.60E-13
4.16E-13 4.87E-13 5.60E-13 5.06E-13 5.62E-13 4.01E-13 3.12E-13 3.85E-13
8.21E-13 3.69E-13 4.36E-13 4.93E-13 4.77E-13 5.09E-13 4.08E-13 4.52E-13
3.93E-13 5.32E-13 3.12E-13 3.83E-13 2.73E-13 4.58E-13 3.50E-13 3.72E-13
4.10E-13 2.13E-13 3.68E-13 2.70E-13 3.90E-13 3.06E-13 3.94E-13 3.81E-13
3.91E-13 2.83E-13 3.50E-13 6.36E-13 3.50E-13 2.95E-13 4.24E-13 2.78E-13
3.12E-13 4.39E-13 3.04E-13 3.80E-13 3.12E-13 3.52E-13 3.50E-13 2.91E-13
2.93E-13 2.41E-13 3.94E-13 2.58E-13 3.82E-13 3.90E-13 4.89E-13 4.68E-13
4.57E-13 3.44E-13 3.97E-13 2.52E-13 4.47E-13 2.45E-13 3.49E-13 4.34E-13
3.96E-13 3.51E-13 3.77E-13 2.69E-13 3.74E-13 3.87E-13 4.25E-13 3.60E-13
3.49E-13 7.58E-13 9.62E-13 4.11E-13 3.70E-13 6.47E-13 5.40E-13 5.46E-13
3.96E-13 5.08E-13 2.98E-13 7.20E-13 2.45E-13 3.34E-13 5.42E-13 8.56E-13
3.99E-13 7.73E-13 4.31E-13 5.91E-13 3.77E-13 6.55E-13 3.83E-13 1.37E-12
6.79E-13 5.04E-13 6.51E-13 4.45E-13 3.00E-13 6.78E-13 6.40E-13 4.18E-13
4.27E-13 3.96E-13 1.33E-13 2.98E-13 2.43E-13 2.17E-13 2.52E-13 2.13E-13
1.53E-13 6.50E-13 1.19E-12 1.76E-12 1.12E-12 8.31E-13 2.77E-13 4.91E-13
1.40E-13 3.00E-13 1.08E-13 5.20E-14 7.89E-13 7.72E-13 1.80E-13 2.38E-12
2.38E-11 2.68E-11 4.06E-11 4.42E-11 4.69E-11 5.28E-11 3.19E-11 4.26E-11
2.94E-11 3.72E-11 4.75E-11 5.78E-11 6.40E-11 6.21E-11 6.55E-11 7.83E-11
6.38E-11 5.10E-11 8.45E-11 5.78E-11 6.50E-11 7.28E-11 6.56E-11 8.32E-11
5.55E-11 8.03E-11 7.09E-11 8.02E-11 9.06E-11 1.02E-10 7.91E-11 9.21E-11
7.62E-11 1.12E-10 1.05E-10 8.38E-11 9.54E-11 9.84E-11 1.04E-10 1.15E-10
1.25E-10 7.16E-11 6.56E-11 8.70E-11 6.51E-11 9.55E-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 1.19E-10 1.28E-10
1.20E-10 1.32E-10 1.25E-10 1.32E-10 1.35E-10 1.65E-10 1.55E-10 1.43E-10
1.43E-10 1.35E-10 1.27E-10 1.25E-10 1.32E-10 1.47E-10 1.37E-10 1.30E-10
1.31E-10 1.43E-10 1.56E-10 1.59E-10 1.39E-10 1.46E-10 1.94E-10 1.46E-10
1.70E-10 1.38E-10 1.61E-10 1.66E-10 1.77E-10 1.49E-10 1.60E-10 1.93E-10
1.61E-10 2.24E-10 1.67E-10 1.84E-10 1.88E-10 2.13E-10 2.08E-10 1.74E-10
1.89E-10 1.64E-10 2.02E-10 1.46E-10 1.49E-10 1.73E-10 1.53E-10 1.66E-10
1.58E-10 1.81E-10 1.78E-10 1.71E-10 1.78E-10 2.34E-10 1.87E-10 2.06E-10
1.96E-10 1.99E-10 2.14E-10 2.83E-10 2.17E-10 2.29E-10 2.34E-10 2.13E-10
1.95E-10 2.43E-10 2.29E-10 2.13E-10 2.25E-10 2.13E-10 2.09E-10 2.09E-10
2.39E-10 2.55E-10 2.04E-10 2.27E-10 2.57E-10 2.32E-10 2.52E-10 2.45E-10
2.53E-10 2.38E-10 2.57E-10 2.42E-10 2.36E-10 2.32E-10 2.23E-10 2.51E-10
2.39E-10 2.50E-10 2.67E-10 2.59E-10 2.66E-10 2.85E-10 2.53E-10 2.65E-10
2.57E-10 2.46E-10 2.45E-10 2.60E-10 2.29E-10 2.75E-10 2.72E-10 2.69E-10
2.58E-10 2.37E-10 2.80E-10 2.72E-10 2.57E-10 2.55E-10 2.84E-10 2.76E-10
3.04E-10 3.08E-10 3.09E-10 2.59E-10 2.85E-10 2.83E-10 2.53E-10 2.82E-10
2.54E-10 2.81E-10 3.14E-10 2.69E-10 2.72E-10 2.80E-10 2.98E-10 3.06E-10
3.04E-10 3.97E-10 2.33E-10 3.31E-10 3.11E-10 3.04E-10 2.77E-10 3.05E-10
3.08E-10 2.64E-10 3.17E-10 3.40E-10 3.44E-10 3.30E-10 3.12E-10 3.03E-10
2.75E-10 3.39E-10 3.20E-10 2.96E-10 3.07E-10 3.56E-10 3.45E-10 3.46E-10
2.83E-10 3.52E-10 3.15E-10 3.33E-10 3.59E-10 3.27E-10 3.08E-10 3.27E-10
3.58E-10 3.49E-10 3.44E-10 3.43E-10 3.52E-10 3.28E-10 3.54E-10 3.66E-10
3.53E-10 3.82E-10 3.75E-10 3.97E-10 3.13E-10 3.80E-10 4.01E-10 3.87E-10
3.97E-10 3.56E-10 3.35E-10 3.77E-10 4.14E-10 4.21E-10 4.06E-10 3.66E-10
4.09E-10 4.48E-10 3.75E-10 3.79E-10 4.22E-10 4.06E-10 4.03E-10 4.57E-10
3.49E-10 4.02E-10 3.69E-10 4.15E-10 3.94E-10 4.32E-10 3.65E-10 4.40E-10
4.21E-10 3.59E-10 3.84E-10 4.54E-10 3.60E-10 4.33E-10 4.11E-10 3.94E-10
4.35E-10 4.21E-10 4.70E-10 4.67E-10 3.97E-10 4.32E-10 4.14E-10 4.25E-10
4.88E-10 4.53E-10 4.54E-10 4.35E-10 4.07E-10 4.40E-10 4.74E-10 4.91E-10
4.47E-10 4.47E-10 4.06E-10 4.71E-10 4.84E-10 5.18E-10 3.96E-10 4.16E-10
4.83E-10 5.21E-10 5.44E-10 5.12E-10 5.18E-10 4.63E-10 4.95E-10 5.08E-10
4.78E-10 4.75E-10 5.32E-10 5.26E-10 5.69E-10 5.71E-10 5.13E-10 5.62E-10
5.37E-10 5.02E-10 5.23E-10 5.39E-10 6.07E-10 5.59E-10 5.71E-10 5.61E-10
5.50E-10 5.43E-10 5.63E-10 5.20E-10 4.85E-10 5.60E-10 5.68E-10 5.60E-10
5.52E-10 5.76E-10 5.46E-10 6.23E-10 6.57E-10 5.68E-10 6.24E-10 6.28E-10
6.47E-10 5.76E-10 6.68E-10 5.83E-10 6.83E-10 6.02E-10 6.60E-10 5.88E-10
6.19E-10 6.32E-10 6.59E-10 6.37E-10 6.24E-10 7.68E-10 6.81E-10 6.97E-10
6.89E-10 6.46E-10 6.39E-10 7.32E-10 6.57E-10 6.77E-10 6.33E-10 6.82E-10
7.57E-10 7.21E-10 7.19E-10 5.97E-10 7.32E-10 6.93E-10 6.81E-10 6.69E-10
7.34E-10 6.44E-10 7.99E-10 7.32E-10 6.92E-10 7.98E-10 7.38E-10 7.43E-10
7.09E-10 7.34E-10 7.70E-10 8.20E-10 7.22E-10 8.13E-10 7.47E-10 8.84E-10
7.97E-10 7.35E-10 7.75E-10 8.96E-10 8.34E-10 8.70E-10 8.61E-10 7.29E-10
8.75E-10 9.14E-10 8.22E-10 8.34E-10 8.38E-10 8.64E-10 9.39E-10 8.40E-10
8.48E-10 8.57E-10 8.28E-10 9.21E-10 7.78E-10 9.15E-10 9.35E-10 9.21E-10
8.67E-10 8.97E-10 8.38E-10 8.51E-10 9.03E-10 1.09E-09 9.77E-10 8.83E-10
9.06E-10 9.75E-10 1.01E-09 9.18E-10 9.82E-10 9.56E-10 8.60E-10 1.06E-09
1.03E-09 9.70E-10 1.01E-09 1.02E-09 1.01E-09 1.12E-09 9.93E-10 1.19E-09
1.03E-09 9.59E-10 9.87E-10 1.05E-09 1.07E-09 1.16E-09 9.08E-10 1.06E-09
9.80E-10 1.25E-09 1.23E-09 1.15E-09 1.14E-09 1.16E-09 1.14E-09 1.16E-09
1.03E-09 1.23E-09 1.16E-09 1.09E-09 1.26E-09 1.24E-09 1.18E-09 1.16E-09
1.17E-09 1.21E-09 1.20E-09 1.15E-09 1.19E-09 1.23E-09 1.27E-09 1.10E-09
1.42E-09 1.42E-09 1.26E-09 1.28E-09 1.54E-09 1.22E-09 1.29E-09 1.13E-09
1.39E-09 1.29E-09 1.41E-09 1.26E-09 1.50E-09 1.42E-09 1.42E-09 1.44E-09
1.36E-09 1.39E-09 1.39E-09 1.22E-09 1.36E-09 1.44E-09 1.37E-09 1.59E-09
1.42E-09 1.55E-09 1.50E-09 1.29E-09 1.40E-09 1.37E-09 1.19E-09 1.64E-09
1.53E-09 1.40E-09 1.37E-09 1.56E-09 1.58E-09 1.58E-09 1.51E-09 1.72E-09
1.49E-09 1.52E-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 1.89E-09 1.75E-09 1.66E-09 1.88E-09 1.64E-09
1.79E-09 1.80E-09 1.78E-09 1.85E-09 1.86E-09 1.90E-09 1.97E-09 1.94E-09
1.93E-09 1.85E-09 1.64E-09 1.91E-09 1.95E-09 1.96E-09 1.92E-09 1.75E-09
2.15E-09 2.07E-09 2.48E-09 2.40E-09 2.46E-09 2.32E-09 2.18E-09 2.81E-09
2.45E-09 2.06E-09 2.31E-09 2.19E-09 2.36E-09 2.04E-09 2.17E-09 2.30E-09
2.24E-09 1.96E-09 2.53E-09 2.39E-09 2.50E-09 2.17E-09 2.28E-09 2.41E-09
2.72E-09 2.42E-09 2.30E-09 2.43E-09 2.41E-09 2.59E-09 2.42E-09 2.36E-09
2.41E-09 2.40E-09 2.44E-09 2.71E-09 2.48E-09 2.55E-09 2.27E-09 2.74E-09
2.75E-09 2.93E-09 2.50E-09 2.82E-09 2.54E-09 3.13E-09 2.95E-09 2.93E-09
2.85E-09 2.70E-09 3.05E-09 3.35E-09 3.05E-09 2.97E-09 3.23E-09 3.10E-09
3.18E-09 3.17E-09 3.76E-09 3.01E-09 2.90E-09 3.24E-09 3.50E-09 3.52E-09
3.70E-09 3.75E-09 3.78E-09 4.19E-09 3.83E-09 3.63E-09 3.70E-09 3.92E-09
3.81E-09 5.16E-09 4.32E-09 4.88E-09 4.12E-09 4.67E-09 4.55E-09 4.62E-09
4.48E-09 5.38E-09 3.84E-09 4.91E-09 4.13E-09 4.91E-09 4.25E-09 4.98E-09
5.17E-09 4.16E-09 4.45E-09 4.90E-09 6.03E-09 5.51E-09 5.04E-09 4.04E-09
4.04E-09 5.10E-09 5.04E-09 5.70E-09 5.65E-09 5.39E-09 5.88E-09 5.27E-09
5.26E-09 7.21E-09 5.44E-09 6.46E-09 5.88E-09 6.54E-09 5.66E-09 7.08E-09
5.66E-09 6.51E-09 7.58E-09 6.55E-09 6.02E-09 7.14E-09 6.98E-09 9.54E-09
6.31E-09 7.06E-09 7.76E-09 8.20E-09 9.52E-09 9.54E-09 8.43E-09 8.75E-09
9.38E-09 9.05E-09 8.56E-09 8.94E-09 9.70E-09 1.14E-08 9.89E-09 9.74E-09
9.94E-09 1.11E-08 1.06E-08 1.44E-08 1.22E-08 1.29E-08 1.11E-08 1.22E-08
1.21E-08 1.19E-08 1.23E-08 1.24E-08 1.38E-08 1.72E-08 1.52E-08 1.43E-08
1.46E-08 1.54E-08 1.81E-08 1.53E-08 1.73E-08 1.71E-08 1.77E-08 1.58E-08
2.17E-08 2.11E-08 1.90E-08 1.80E-08 1.82E-08 2.44E-08 2.42E-08 2.38E-08
2.43E-08 2.67E-08 3.01E-08 2.61E-08 2.53E-08 2.73E-08 3.70E-08 3.39E-08
3.51E-08 3.42E-08 3.39E-08 3.72E-08 4.80E-08 4.18E-08 3.75E-08 4.11E-08
3.58E-08 4.59E-08 5.69E-08 4.96E-08 4.22E-08 4.71E-08 5.64E-08 4.63E-08
6.57E-08 5.22E-08 5.98E-08 5.23E-08 7.22E-08 9.25E-08 5.73E-08 6.38E-08
6.37E-08 1.05E-07 9.82E-08 7.96E-08 1.01E-07 9.67E-08 8.28E-08 9.49E-08
1.21E-07 1.04E-07 2.02E-07 1.52E-07 1.01E-07 1.46E-07 1.73E-07 1.72E-07
1.54E-07 1.24E-07 1.57E-07 1.98E-07 1.49E-07 2.04E-07 2.25E-07 2.16E-07
1.82E-07 1.77E-07 2.15E-07 2.47E-07 2.16E-07 2.83E-07 2.11E-07 2.66E-07
2.96E-07 2.64E-07 4.23E-07 2.92E-07 3.72E-07 3.92E-07 3.24E-07 3.58E-07
2.75E-07 3.64E-07 3.60E-07 4.69E-07 3.81E-07 4.26E-07 5.27E-07 4.80E-07
5.64E-07 5.56E-07 4.84E-07 4.02E-07 7.24E-07 5.03E-07 5.64E-07 6.36E-07
6.23E-07 6.38E-07 8.85E-07 7.43E-07 8.29E-07 5.83E-07 8.24E-07 9.21E-07
9.01E-07 7.73E-07 7.55E-07 1.21E-06 8.46E-07 8.17E-07 8.81E-07 1.33E-06
1.11E-06 9.44E-07 1.13E-06 1.19E-06 1.19E-06 1.07E-06 1.41E-06 1.19E-06
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1.99E-06 2.14E-06 1.31E-06 2.02E-06 1.40E-06 1.86E-06 1.79E-06 1.98E-06
2.49E-06 1.86E-06 2.18E-06 2.12E-06 2.56E-06 2.43E-06 2.14E-06 2.38E-06
3.09E-06 3.06E-06 2.81E-06 2.85E-06 2.68E-06 3.05E-06 3.72E-06 3.06E-06
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5.22E-06 3.94E-06 4.22E-06 4.18E-06 4.73E-06 4.11E-06 5.86E-06 5.61E-06
3.91E-06 5.98E-06 4.32E-06 5.15E-06 5.59E-06 5.25E-06 5.91E-06 5.58E-06
4.48E-06 6.50E-06 4.99E-06 5.19E-06 7.69E-06 6.91E-06 5.89E-06 7.05E-06
6.12E-06 6.38E-06 8.88E-06 9.73E-06 8.89E-06 8.62E-06 8.56E-06 1.07E-05
8.08E-06 8.40E-06 7.94E-06 1.04E-05 8.41E-06 9.09E-06 1.10E-05 1.17E-05
1.07E-05 1.23E-05 9.45E-06 1.30E-05 1.38E-05 1.32E-05 1.25E-05 1.44E-05
1.17E-05 1.33E-05 1.54E-05 1.78E-05 1.38E-05 1.47E-05 1.35E-05 1.73E-05
1.47E-05 1.44E-05 1.67E-05 1.73E-05 1.51E-05 1.20E-05 1.65E-05 2.06E-05
1.97E-05 1.83E-05 1.70E-05 1.81E-05 1.76E-05 1.88E-05 2.11E-05 2.13E-05
2.01E-05 2.01E-05 1.90E-05 2.20E-05 1.83E-05 1.56E-05 1.97E-05 1.88E-05
1.71E-05 2.47E-05 2.06E-05 2.57E-05 1.94E-05 2.74E-05 2.20E-05 2.44E-05
2.68E-05 2.16E-05 2.18E-05 2.32E-05 2.52E-05 2.68E-05 2.91E-05 3.30E-05
2.56E-05 3.03E-05 2.53E-05 2.60E-05 3.09E-05 2.93E-05 3.67E-05 2.93E-05
2.78E-05 3.57E-05 2.85E-05 4.23E-05 3.32E-05 3.47E-05 4.54E-05 4.57E-05
3.90E-05 4.24E-05 4.25E-05 4.45E-05 3.87E-05 4.54E-05 5.77E-05 4.65E-05
4.51E-05 4.60E-05 5.01E-05 5.36E-05 5.03E-05 5.11E-05 5.13E-05 5.21E-05
4.25E-05 6.08E-05 5.78E-05 7.24E-05 5.41E-05 6.80E-05 6.17E-05 6.40E-05
6.21E-05 6.74E-05 7.40E-05 8.14E-05 7.64E-05 9.33E-05 8.60E-05 8.99E-05
1.09E-04 9.01E-05 8.07E-05 1.02E-04 1.03E-04 1.14E-04 9.53E-05 1.20E-04
1.17E-04 1.21E-04 1.29E-04 1.35E-04 1.23E-04 1.35E-04 1.63E-04 1.70E-04
1.24E-04 1.96E-04 2.06E-04 1.52E-04 1.85E-04 2.26E-04 2.52E-04 2.37E-04
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rms dE/dt= 8.2470E+00; max dE/dt= 1.5142E+02; dE/dt below (all hartree)
1 -3.896087726120 -0.870457049950 1.435350925718
2 -0.175187942835 -0.023101144653 0.157497717337
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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
137 15.74863758408996 6.05149910401957 1.36882056875096
138 16.06601690671391 6.31305700460553 4.23168874094414
139 13.47284114715714 3.62474745985552 3.33710577964564
140 16.10255553461263 7.23607075228362 6.78776579144461
141 15.82838247271565 5.98516949264429 9.05953497814919
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
151 14.63127567473451 8.57813188795056 0.32520267847578
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
156 15.72743451169618 3.23802475581795 8.38797099968946
157 13.97744759959789 11.72685481475578 12.39988567243786
158 16.94369075116000 0.61271100602909 9.19622145112798
159 14.82543714269268 0.60390973069583 1.19159488817650
160 17.80972290868801 0.19585060160790 2.36776531907698
161 18.90600176304057 2.68861181077147 2.80076139494250
162 24.62605728425728 2.21267617949212 3.91185572943941
163 17.87813282150568 0.25532588643575 4.91048043338967
164 17.50438533095186 2.91824508537585 4.92626938792693
165 16.66236998687116 2.99065557789047 10.70550681812703
166 17.67906397578593 5.52678173744230 10.96501108780190
167 16.77213255848954 2.52178763740905 0.73019469646271
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170 20.16981155983537 8.64054093122283 3.24402562536349
171 20.30196404249097 3.85584761368211 5.02249666490400
172 19.37141586971697 6.89055401912453 5.76909818321268
173 18.00209878457478 5.21987193188525 7.05657807654769
174 20.45345266034844 9.94753031821326 10.28557930260485
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
196 17.93568782807900 2.39630278758169 7.69267024836122
197 22.78299021787683 1.46123395975015 6.35839690783765
198 22.00141029775124 6.55233167627954 7.33448501282849
199 20.92632118052680 3.88011779717688 7.65733179437158
200 20.48305695010580 4.81690687427810 12.35441241654930
201 21.61868817341061 2.26321683633014 3.02506056328429
202 24.23186683145208 7.60465749502840 3.17588241785894
203 20.31836641924842 5.01601572579483 2.51311971473248
204 23.70259013754687 7.07844791222417 5.64857138515639
205 22.82006225640182 4.30237898418894 4.85761944032743
206 22.27411648042602 7.88816524288490 10.30704908031177
207 20.99473109334448 5.17693237647143 9.94966396071842
208 22.32305690538526 9.08327175101756 2.46671299024797
209 22.08702270326577 9.77390515936604 4.93244361592587
210 22.78045651740210 11.65524443818055 6.52251402227181
211 21.71256844363215 6.68708453573814 4.65451000911377
212 22.85393383116925 9.02553005072506 7.84429221887526
213 23.15117690265191 10.47627360149221 11.33199759866790
214 24.87596016265949 7.73294275064362 10.92113806379212
215 18.98517323524303 10.30878266484698 1.51324149581051
216 24.14772130515977 9.87631999960772 0.40308062990955
217 21.76884326470244 11.37760420721288 1.80194999727304
218 13.98638222758772 1.10771606719719 4.62882628745941
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:
1 0.07729883693647 0.03451316000147 -0.05696934179200
2 0.00347146028399 0.00088792566428 -0.00626088114195
3 0.39888196960508 -0.04231911931327 0.40488993325866
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71 -0.00077002056835 -0.00025638646082 -0.00001515333032
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102 0.02029002936271 0.00101383089919 0.00837308344464
103 0.00486513810941 0.00108860179681 0.00037659345862
104 0.01347309136738 -0.01241581785008 -0.01002885837191
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184 0.01380714003473 -0.00060715615510 0.06015494684449
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208 0.08118368125970 -0.01100340080591 -0.03834353061168
209 0.06305748178908 -0.02602268571062 -0.03929991400581
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224 0.02001140743573 -0.00056068563755 0.00751116509213
225 0.00069901768247 0.01062809874107 -0.01156643957671
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233 0.02237612417003 -0.02457322050170 -0.09420436853526
234 0.17225292482711 -0.10847528243185 -0.01563789967260
235 0.08361095760779 -0.03373996808738 -0.00997241393851
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237 0.01723533059030 0.06180173923666 0.04224231137098
238 -0.01671862327514 0.02667161148642 0.02211776114514
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240 0.05341960936128 0.02689489210243 0.04028828282045
241 0.12766999753426 -0.04745135052732 -0.05479804050040
242 0.02539886904360 -0.08325488585833 0.03555253651071
243 -0.17243091528194 -0.02136125162220 -0.09525396509232
244 0.16562874643528 -0.11767248602568 0.12577674880095
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246 0.15506899393467 -0.02692643137225 -0.09225697811209
247 -0.00269629000680 -0.01050434651854 -0.00526757325330
248 2.99179245421304 0.47163554184798 1.47193773563503
249 -0.02498651184378 0.01557968394375 0.00988910281526
250 0.03132178714476 -0.00495888553429 -0.00585573149954
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256 -0.03922497346942 -0.04103909955837 -0.02045767684245
frms,max,avg= 1.8008354E-01 3.0042953E+00 4.491E-06 2.879E-05 1.097E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 3.97486567763275 1.77473789455883 -2.92948109364749
2 0.17850965009285 0.04565896961850 -0.32194742572024
3 20.51133384727164 -2.17613642756642 20.82027573392218
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5 11.94347436145732 -0.05877453138335 -5.49749230945527
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11 2.25679157673181 1.93753095070407 -1.06967987284150
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29 8.89723233656123 2.11846970684821 5.98602324039436
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198 -3.11444380343167 -0.20293765656345 1.90801061564658
199 0.34706196888163 0.64814504891837 -0.45598689980198
200 0.28929646473321 0.47079988867053 2.32786916184840
201 -3.77127586252858 1.49076009809480 2.26673950146850
202 0.85847883267410 -0.24774075201719 1.11516067902324
203 -4.33548170745797 -0.57537250684380 0.06380248298617
204 6.25368151769328 1.17737185078671 1.15723155737435
205 2.10320967606819 0.94907113124651 -0.19019464664810
206 -0.71034694421951 1.80561158250533 0.15047488783499
207 -2.31233617639287 3.82784021677710 -2.73260990426414
208 4.17463238791392 -0.56581757157085 -1.97170345412685
209 3.24254581330061 -1.33814018904292 -2.02088266145554
210 0.56048480243710 0.06012914129770 0.90490266377264
211 -5.17273700131356 -0.57407012230845 -2.00014466145117
212 -0.91390885216810 -0.27924858170114 1.21787304794563
213 1.00380380769492 -0.42045863345415 -0.43324094515204
214 -4.74596351732456 0.40187399908763 6.02897165772932
215 1.72740794779656 -1.07498620745582 -0.27880201532651
216 -1.41558987895697 -0.61427125392759 0.63914429957756
217 0.55179515994193 4.35544210236851 2.42252657302440
218 -2.55675036669787 0.60492723216330 -1.67164738641029
219 2.66772515107105 1.06621784845926 0.48366264833646
220 -9.76863055060576 0.72026059392296 5.10740433757516
221 0.68568439955618 4.36073078623714 -0.53109165943815
222 -1.06931657413676 0.29118059437029 -0.09117440933872
223 0.42169882931357 -1.41562477398044 -0.52131521923575
224 1.02902785772546 -0.02883161228512 0.38623960601474
225 0.03594493144031 0.54651876507649 -0.59477018682271
226 -6.41140937377976 4.52447455800167 -3.88174871364729
227 -1.36383942162595 -4.55960390047565 -3.25512859710749
228 -1.05942916842638 -2.83263950967051 -1.44592004336931
229 -5.36152153419558 -5.07189653350224 0.22851618818179
230 5.77909091100927 -1.76385978714102 -2.66973813873307
231 -0.21653132436030 -0.16331593772446 1.48522886152010
232 -1.81740046473007 -0.34172463582072 1.31217696830091
233 1.15062647106847 -1.26360569747479 -4.84418299180391
234 8.85760078550505 -5.57802282800487 -0.80413306515817
235 4.29944794566997 -1.73497877109288 -0.51280209972526
236 0.73315125171682 -0.67516894905424 1.75491668210902
237 0.88627625875319 3.17797294041698 2.17218680470439
238 -0.85970610254149 1.37150929129334 1.13734091127614
239 2.03619895777727 0.49237258158815 0.88361030538491
240 2.74694652827954 1.38299084123944 2.07170662509929
241 6.56505468095790 -2.44004634537225 -2.81782830142172
242 1.30606224897088 -4.28113800166872 1.82818477909739
243 -8.86675342192097 -1.09843963078178 -4.89815541228700
244 8.51697186564413 -6.05096201239879 6.46769992495482
245 -1.19713564099590 -1.29304123739837 -6.03446726539602
246 7.97396760526336 -1.38461265556482 -4.74404415840372
247 -0.13864879511442 -0.54015517046919 -0.27086948470109
248 153.84414063856363 24.25247263660591 75.69007525684448
249 -1.28485799098428 0.80113949227054 0.50851806988050
250 1.61063091785133 -0.25499612530752 -0.30111379520591
251 -1.94314775200202 1.75765424066746 -2.24516525925334
252 -1.16094961802724 -0.38979984205751 -2.58857995033463
253 -0.17708259969940 -0.78655841775895 -1.66109130133407
254 -9.34164799476345 -1.10959840559107 1.17708953282988
255 -4.53261920306955 -1.44251177557622 2.22615248599594
256 -2.01702906445811 -2.11031517084238 -1.05197595135867
frms,max,avg= 9.2602674E+00 1.5448706E+02 2.309E-04 1.480E-03 5.642E-04 e/A
length scales= 50.400000000000 25.200000000000 25.200000000000 bohr
= 26.670531312936 13.335265656468 13.335265656468 angstroms
Fermi (or HOMO) energy (hartree) = 0.32269 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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0.17825 0.17887 0.17893 0.17999 0.18033 0.18115 0.18198 0.18283
0.18720 0.18877 0.18891 0.18928 0.18945 0.19003 0.19072 0.19181
0.19192 0.19263 0.19308 0.19371 0.19401 0.19541 0.19596 0.19690
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0.21000 0.21171 0.21257 0.21317 0.21407 0.21432 0.21460 0.21540
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0.21922 0.21987 0.22067 0.22119 0.22341 0.22448 0.22492 0.22627
0.22801 0.22892 0.22903 0.22988 0.23002 0.23182 0.23248 0.23259
0.23275 0.23362 0.23368 0.23407 0.23424 0.23432 0.23470 0.23480
0.23506 0.23526 0.23545 0.23562 0.23586 0.23604 0.23638 0.23647
0.23668 0.23696 0.23718 0.23761 0.23773 0.23807 0.23837 0.23898
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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
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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
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 1.99807 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
1.99654 1.99635 1.99625 1.99593 1.99585 1.99561 1.99548 1.99522
1.99495 1.99478 1.99467 1.99450 1.99422 1.99414 1.99377 1.99358
1.99320 1.99307 1.99300 1.99246 1.99233 1.99222 1.99181 1.99159
1.99112 1.99100 1.99050 1.99007 1.98952 1.98881 1.98868 1.98809
1.98751 1.98719 1.98677 1.98636 1.98545 1.98496 1.98411 1.98396
1.98358 1.98251 1.98201 1.98178 1.98105 1.98070 1.97985 1.97949
1.97790 1.97756 1.97656 1.97588 1.97462 1.97409 1.97338 1.97231
1.97160 1.97068 1.97020 1.96888 1.96838 1.96728 1.96683 1.96559
1.96477 1.96379 1.96225 1.96173 1.96055 1.95881 1.95751 1.95597
1.95328 1.95284 1.95144 1.95009 1.94881 1.94761 1.94679 1.94519
1.94394 1.94221 1.94088 1.93727 1.93576 1.93513 1.93030 1.92811
1.92642 1.92418 1.92290 1.92128 1.91758 1.91457 1.91180 1.90705
1.90657 1.90490 1.90250 1.89770 1.89395 1.89127 1.89013 1.88747
1.88234 1.88074 1.87687 1.87317 1.86797 1.86354 1.85667 1.85431
1.85214 1.84795 1.84711 1.84108 1.83432 1.83124 1.82588 1.82402
1.81195 1.80980 1.80098 1.80009 1.79154 1.79039 1.78006 1.77538
1.76938 1.76706 1.76241 1.75659 1.75358 1.74396 1.72939 1.72692
1.72008 1.71821 1.71211 1.70089 1.69819 1.68974 1.68231 1.67145
1.66635 1.65438 1.64557 1.63329 1.62496 1.62325 1.61693 1.60418
1.59263 1.58996 1.57334 1.56751 1.56131 1.56027 1.55094 1.54129
1.52452 1.51983 1.51301 1.51148 1.49161 1.48852 1.48518 1.46641
1.45842 1.45206 1.44460 1.43219 1.42915 1.40061 1.39874 1.39371
1.39170 1.37771 1.37259 1.34749 1.33921 1.32714 1.32137 1.31544
1.30598 1.30053 1.29069 1.27642 1.25755 1.24966 1.23434 1.22428
1.21886 1.20891 1.20181 1.17566 1.17210 1.16833 1.14951 1.14529
1.14170 1.12351 1.11735 1.10092 1.09722 1.08796 1.07703 1.07199
1.06659 1.04868 1.03558 1.02872 1.01080 1.00453 1.00365 0.98144
0.97395 0.96937 0.95026 0.94137 0.91708 0.90614 0.90208 0.87431
0.85979 0.85075 0.84875 0.82943 0.82334 0.81205 0.80018 0.79408
0.77801 0.77143 0.75777 0.74655 0.73865 0.72068 0.71996 0.71263
0.70280 0.69451 0.68469 0.66790 0.65596 0.64693 0.63271 0.61806
0.61347 0.59314 0.57732 0.56365 0.55748 0.55172 0.54641 0.53498
0.52196 0.51174 0.50016 0.49890 0.48048 0.47619 0.46897 0.45674
0.45123 0.43811 0.42364 0.41803 0.41126 0.40507 0.39086 0.38583
0.38082 0.36188 0.36020 0.35350 0.34938 0.33356 0.33049 0.32316
0.32063 0.31193 0.30821 0.30273 0.29899 0.29208 0.28028 0.27344
0.26544 0.25996 0.25175 0.24596 0.23927 0.23554 0.22835 0.22181
0.21527 0.21333 0.20689 0.20390 0.20138 0.19806 0.19385 0.19069
0.18394 0.18064 0.17834 0.17467 0.17228 0.16907 0.16653 0.16132
0.15900 0.15418 0.14919 0.14550 0.14342 0.13751 0.13455 0.13189
0.12784 0.12223 0.12055 0.11467 0.11324 0.10926 0.10506 0.10436
0.09688 0.09543 0.09452 0.09317 0.08676 0.08555 0.08300 0.07902
0.07791 0.07510 0.07258 0.07082 0.06885 0.06680 0.06496 0.06251
0.06170 0.05846 0.05455 0.05411 0.05379 0.05112 0.04968 0.04852
0.04686 0.04490 0.04419 0.04292 0.04095 0.04077 0.03817 0.03652
0.03599 0.03382 0.03221 0.03085 0.03063 0.02920 0.02886 0.02780
0.02749 0.02640 0.02567 0.02531 0.02258 0.02111 0.02053 0.02001
0.01957 0.01942 0.01834 0.01729 0.01674 0.01608 0.01565 0.01551
0.01408 0.01360 0.01330 0.01271 0.01240 0.01197 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 0.00660 0.00628 0.00583 0.00571 0.00560
0.00540 0.00530 0.00508 0.00471 0.00465 0.00436 0.00423 0.00396
0.00369 0.00367 0.00345 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 0.00135 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= 1.5623E+00 at reduced coord. 0.4792 0.6389 0.0417
,Next maximum= 1.5553E+00 at reduced coord. 0.4375 0.6250 0.0000
, Minimum= 7.3831E-03 at reduced coord. 0.4792 0.5000 0.0000
,Next minimum= 7.4818E-03 at reduced coord. 0.4722 0.5000 0.0000
, Integrated= 3.0719E+03
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 1.78467510721236E+03
Hartree energy = 3.14424777962171E+03
XC energy = -6.61408558197289E+02
Ewald energy = -1.03669468899754E+04
PspCore energy = 4.77159385268998E+02
Loc. psp. energy= -1.04044820140349E+04
Spherical terms = 1.12729072265282E+03
>>>>> Internal E= -1.48994644674518E+04
-kT*entropy = -1.39988883137508E+00
>>>>>>>>> Etotal= -1.49008643562831E+04
"Double-counting" decomposition of free energy:
Band energy = -2.14109052485536E+03
Ewald energy = -1.03669468899754E+04
PspCore energy = 4.77159385268998E+02
Dble-C XC-energy= -2.94474558858008E+03
Spherical terms = 7.61519143453901E+01
>>>>> Internal E= -1.48994717037965E+04
-kT*entropy = -1.39988883137508E+00
>>>> Etotal (DC)= -1.49008715926279E+04
>Total energy in eV = -4.05473139844612E+05
>Total DC energy in eV = -4.05473336755566E+05
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.94340784E-03 sigma(3 2)= -1.08989982E-05
sigma(2 2)= 9.29560493E-03 sigma(3 1)= -1.06173848E-04
sigma(3 3)= 9.23158566E-03 sigma(2 1)= -2.51573074E-05
-Cartesian components of stress tensor (GPa) [Pressure= -2.6940E+02 GPa]
- sigma(1 1)= 2.63124099E+02 sigma(3 2)= -3.20659543E-01
- sigma(2 2)= 2.73486093E+02 sigma(3 1)= -3.12374194E+00
- sigma(3 3)= 2.71602582E+02 sigma(2 1)= -7.40153412E-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 256
chksymbreak 0
ecut 5.00000000E+00 Hartree
etotal -1.4900871593E+04
fcart 7.7298836936E-02 3.4513160001E-02 -5.6969341792E-02
3.4714602840E-03 8.8792566428E-04 -6.2608811419E-03
3.9888196961E-01 -4.2319119313E-02 4.0488993326E-01
-1.8278944465E-02 -4.0310853238E-03 3.8204170056E-03
2.3226361643E-01 -1.1429827536E-03 -1.0690921305E-01
-9.2281333371E-03 2.2074631206E-03 -1.0326487405E-02
2.4135939975E-01 3.3438222901E-02 -3.5755566366E-02
-1.4464169958E-02 -4.8297481501E-03 8.5866700356E-03
2.8020543308E-02 4.6733189732E-02 1.0592826397E-02
-1.4505538507E-02 -8.1869660635E-03 1.5858321512E-03
4.3887612372E-02 3.7678981169E-02 -2.0801963329E-02
-1.4338961866E-03 7.1537981743E-04 -8.9217073715E-04
1.0893743582E-01 -1.2870821641E-01 7.4660780297E-02
-1.5651073630E-02 4.3555659372E-03 9.8312597840E-04
9.7401519717E-02 1.0299711812E-01 1.0179140649E-02
-3.0573776119E-03 -5.6015361410E-03 -3.2459127179E-03
3.0337057968E-02 7.1735600913E-03 -6.6862282508E-03
1.7004940179E-03 -2.5348576342E-04 2.5493968565E-03
-2.6670209487E-03 -1.7501065653E-02 8.4016281684E-03
-1.0362936194E-02 2.8563013615E-03 -1.5768708963E-03
1.7095622104E-02 3.4936429306E-02 3.9201125836E-03
-7.3009308926E-03 -1.0839479231E-03 -5.4108650755E-03
5.6349198802E-02 -3.4305538542E-02 -3.2853737956E-02
-8.2505437586E-03 -4.1152703750E-04 -1.4550823424E-04
1.4959999073E-02 7.7447715542E-03 -8.9561290418E-03
-8.4216367722E-04 -7.4248642618E-03 -2.2331439174E-03
3.0296234323E-02 -1.1828275191E-02 -9.8750571401E-03
-1.7348894808E-02 4.9613768849E-03 3.5102459257E-03
1.7302363585E-01 4.1197680049E-02 1.1640962787E-01
-2.8712154988E-03 -2.7752503515E-03 -4.0015905175E-03
5.3555222135E-02 4.8600675531E-02 5.2664609928E-02
-1.5657209964E-02 1.0315520404E-03 -3.6460880092E-03
1.1289839183E-03 -1.0509157895E-04 8.8303515495E-04
-3.2283224704E-05 -3.6136982458E-04 -6.0426637947E-04
-2.4752131162E-03 -3.1415918398E-04 2.1069411068E-04
-1.4036852719E-03 1.2829052348E-04 3.9344813820E-04
-5.1017326163E-03 -4.6900904913E-06 -1.6554820710E-03
-1.6464994586E-03 -5.3137176748E-04 7.8756791832E-04
-3.5707225929E-04 1.8315565100E-04 1.8935577700E-04
-6.6749821925E-05 -1.6269268858E-04 6.1637130526E-04
-2.7896083035E-03 -2.2779344093E-04 2.0974973354E-05
-1.6994760087E-04 6.2656854564E-04 -4.3979981268E-04
-3.2071641584E-03 -1.5343440248E-03 6.3015028051E-05
-1.7597480420E-03 4.5905515067E-04 2.3932267187E-05
-2.8835938846E-03 9.2305918032E-04 4.6441134800E-04
1.4170853522E-04 1.8238543609E-04 -1.6729098048E-05
-4.4229189195E-03 -1.5772901906E-03 -1.1865412184E-03
-8.6313216753E-04 3.0889398412E-04 5.3681124187E-04
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-4.9698998599E-04 -3.2224687140E-04 -1.8051607489E-04
-4.8873040412E-05 -1.2644899837E-03 4.1450189087E-04
-7.0081931486E-04 3.4860078547E-04 -4.8408047417E-05
-2.3253703683E-03 -8.4918710247E-04 5.4107078985E-04
-4.6759292580E-04 -9.1230544112E-05 1.5890858224E-04
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-3.3911483858E-04 -3.3147750551E-05 -1.1103878397E-03
-3.4079123457E-03 1.0691844677E-03 7.9882055520E-04
-9.4223478656E-04 -8.4871169593E-05 -2.1027016132E-04
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-9.5019498069E-04 -1.6866446779E-04 -6.0381319635E-04
-1.8027071182E-03 4.3163013573E-04 -2.0736913401E-04
-2.7007680180E-04 -5.8372756562E-04 9.4831490107E-04
9.4773520500E-05 -2.6789296444E-04 -1.7425118812E-04
1.3827406296E-03 -2.0541434993E-04 -1.4516343641E-04
2.9113361042E-04 -1.0842600506E-05 2.3658329073E-04
-5.3022375620E-04 -8.8602594499E-04 -2.7083995123E-04
5.9889020876E-04 2.3168492011E-04 1.7515676390E-04
3.8042803095E-03 8.4687248558E-04 -5.8702121439E-04
-7.7002056835E-04 -2.5638646082E-04 -1.5153330324E-05
2.8854135139E-03 1.2154098514E-05 -1.2213637819E-03
-2.2221642445E-05 5.4112069784E-05 2.3231766411E-04
3.2144081170E-03 1.0470547984E-03 -4.7164852251E-04
-3.4932544705E-04 -4.6624826847E-04 -1.6619659952E-04
2.4892944022E-03 1.2569115225E-05 -7.3882623627E-05
-2.9914951893E-04 -9.3856844807E-04 3.3756592881E-04
3.1738570532E-03 -2.5901937846E-05 1.4468878972E-04
7.3244171860E-04 -1.2154967216E-04 -8.9639235225E-05
1.5997977098E-03 3.4657353707E-04 -1.8159948603E-03
1.2680990706E-03 -2.8683275470E-04 -6.5673971180E-04
-5.8027198997E-04 7.2902462375E-04 -3.1057848006E-05
6.9990112955E-06 -4.6016910030E-05 2.4582764122E-04
3.5472540586E-03 -8.3376450963E-05 -1.9579424392E-03
7.0449440208E-04 -1.0042273345E-04 1.4667333491E-04
5.0401464628E-03 -6.8878801682E-04 -9.0334234410E-05
9.4388685142E-05 8.1173989904E-05 -8.5581047867E-05
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1.999999 1.999999 1.999999 1.999998 1.999998 1.999998
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1.999997 1.999997 1.999997 1.999997 1.999996 1.999996
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1.999995 1.999995 1.999994 1.999994 1.999994 1.999994
1.999993 1.999993 1.999993 1.999992 1.999992 1.999992
1.999992 1.999991 1.999991 1.999990 1.999990 1.999990
1.999989 1.999988 1.999988 1.999988 1.999988 1.999987
1.999986 1.999985 1.999985 1.999985 1.999984 1.999983
1.999983 1.999981 1.999981 1.999980 1.999979 1.999977
1.999976 1.999975 1.999975 1.999974 1.999972 1.999970
1.999969 1.999968 1.999967 1.999966 1.999965 1.999963
1.999960 1.999960 1.999958 1.999957 1.999954 1.999953
1.999951 1.999947 1.999945 1.999943 1.999941 1.999938
1.999936 1.999932 1.999930 1.999921 1.999919 1.999918
1.999916 1.999911 1.999905 1.999900 1.999897 1.999893
1.999888 1.999877 1.999873 1.999863 1.999856 1.999855
1.999849 1.999846 1.999837 1.999830 1.999822 1.999819
1.999811 1.999804 1.999802 1.999792 1.999777 1.999764
1.999749 1.999739 1.999722 1.999707 1.999699 1.999688
1.999668 1.999658 1.999642 1.999610 1.999602 1.999583
1.999562 1.999542 1.999533 1.999521 1.999503 1.999495
1.999458 1.999431 1.999402 1.999371 1.999362 1.999347
1.999300 1.999274 1.999224 1.999197 1.999131 1.999116
1.999089 1.999039 1.998962 1.998953 1.998914 1.998882
1.998818 1.998799 1.998781 1.998710 1.998618 1.998596
1.998494 1.998416 1.998361 1.998317 1.998223 1.998157
1.998075 1.998052 1.997944 1.997844 1.997638 1.997596
1.997487 1.997313 1.997179 1.997098 1.997063 1.996880
1.996747 1.996702 1.996541 1.996353 1.996245 1.995925
1.995845 1.995609 1.995481 1.995216 1.994949 1.994778
1.994673 1.994495 1.994225 1.994137 1.993774 1.993577
1.993195 1.993068 1.993002 1.992456 1.992332 1.992220
1.991806 1.991594 1.991116 1.991004 1.990503 1.990069
1.989524 1.988809 1.988684 1.988087 1.987508 1.987187
1.986771 1.986364 1.985445 1.984965 1.984107 1.983965
1.983575 1.982514 1.982014 1.981781 1.981045 1.980705
1.979847 1.979489 1.977904 1.977560 1.976556 1.975885
1.974621 1.974089 1.973381 1.972311 1.971603 1.970683
1.970198 1.968879 1.968381 1.967275 1.966833 1.965591
1.964765 1.963795 1.962251 1.961729 1.960550 1.958811
1.957507 1.955972 1.953275 1.952841 1.951444 1.950087
1.948808 1.947611 1.946788 1.945188 1.943938 1.942215
1.940884 1.937271 1.935759 1.935130 1.930305 1.928105
1.926421 1.924176 1.922904 1.921285 1.917582 1.914569
1.911801 1.907054 1.906572 1.904897 1.902501 1.897703
1.893953 1.891265 1.890134 1.887467 1.882339 1.880743
1.876867 1.873167 1.867966 1.863545 1.856671 1.854313
1.852137 1.847945 1.847107 1.841079 1.834320 1.831241
1.825881 1.824018 1.811948 1.809800 1.800983 1.800087
1.791537 1.790391 1.780056 1.775379 1.769377 1.767063
1.762411 1.756589 1.753577 1.743962 1.729389 1.726922
1.720077 1.718211 1.712107 1.700891 1.698194 1.689737
1.682306 1.671447 1.666347 1.654380 1.645573 1.633294
1.624958 1.623251 1.616932 1.604184 1.592634 1.589964
1.573339 1.567510 1.561309 1.560269 1.550944 1.541292
1.524519 1.519832 1.513011 1.511477 1.491609 1.488518
1.485178 1.466408 1.458423 1.452063 1.444602 1.432188
1.429155 1.400606 1.398738 1.393713 1.391699 1.377709
1.372595 1.347489 1.339207 1.327143 1.321370 1.315435
1.305984 1.300527 1.290692 1.276416 1.257547 1.249661
1.234339 1.224284 1.218862 1.208914 1.201807 1.175658
1.172101 1.168330 1.149509 1.145289 1.141697 1.123508
1.117351 1.100915 1.097224 1.087964 1.077031 1.071993
1.066590 1.048683 1.035576 1.028717 1.010798 1.004526
1.003654 0.981439 0.973952 0.969375 0.950261 0.941371
0.917078 0.906143 0.902078 0.874315 0.859787 0.850748
0.848755 0.829432 0.823343 0.812052 0.800184 0.794083
0.778013 0.771426 0.757771 0.746546 0.738655 0.720677
0.719957 0.712631 0.702802 0.694507 0.684692 0.667902
0.655958 0.646930 0.632712 0.618060 0.613473 0.593139
0.577322 0.563650 0.557481 0.551720 0.546408 0.534982
0.521958 0.511743 0.500156 0.498901 0.480477 0.476190
0.468974 0.456741 0.451225 0.438106 0.423641 0.418028
0.411256 0.405072 0.390859 0.385831 0.380824 0.361885
0.360204 0.353504 0.349383 0.333556 0.330493 0.323156
0.320626 0.311931 0.308207 0.302726 0.298986 0.292077
0.280276 0.273441 0.265440 0.259960 0.251755 0.245959
0.239270 0.235539 0.228351 0.221811 0.215266 0.213332
0.206889 0.203905 0.201378 0.198063 0.193854 0.190689
0.183945 0.180640 0.178341 0.174675 0.172284 0.169071
0.166525 0.161323 0.158997 0.154180 0.149188 0.145502
0.143421 0.137510 0.134552 0.131888 0.127841 0.122232
0.120554 0.114670 0.113236 0.109258 0.105063 0.104356
0.096884 0.095435 0.094516 0.093172 0.086760 0.085549
0.082996 0.079019 0.077907 0.075104 0.072581 0.070824
0.068846 0.066801 0.064964 0.062514 0.061696 0.058465
0.054547 0.054105 0.053788 0.051122 0.049679 0.048522
0.046860 0.044897 0.044193 0.042923 0.040946 0.040772
0.038174 0.036521 0.035986 0.033820 0.032213 0.030851
0.030626 0.029204 0.028859 0.027803 0.027492 0.026399
0.025675 0.025315 0.022583 0.021106 0.020526 0.020008
0.019571 0.019418 0.018339 0.017289 0.016740 0.016079
0.015654 0.015507 0.014079 0.013596 0.013299 0.012710
0.012398 0.011972 0.011468 0.010792 0.010202 0.009692
0.009500 0.009326 0.008887 0.008536 0.007879 0.007683
0.007378 0.007181 0.006776 0.006605 0.006284 0.005827
0.005713 0.005602 0.005405 0.005297 0.005077 0.004714
0.004654 0.004356 0.004225 0.003963 0.003685 0.003665
0.003454 0.003398 0.003102 0.002940 0.002907 0.002899
0.002708 0.002624 0.002505 0.002293 0.002214 0.002152
0.002009 0.001973 0.001861 0.001712 0.001676 0.001593
0.001563 0.001462 0.001355 0.001316 0.001311 0.001274
0.001269 0.001175 0.001108 0.001054 0.001022 0.000985
0.000951 0.000904 0.000847 0.000836 0.000809 0.000779
0.000747 0.000706 0.000700 0.000643 0.000599 0.000580
0.000547 0.000533 0.000512 0.000484 0.000468 0.000449
0.000437 0.000410 0.000407 0.000394 0.000368 0.000365
0.000334 0.000319 0.000308 0.000294 0.000285 0.000278
0.000264 0.000251 0.000244 0.000239 0.000226 0.000221
0.000212 0.000208 0.000199 0.000193 0.000187 0.000179
0.000175 0.000167 0.000164 0.000159 0.000157 0.000151
0.000145 0.000138 0.000134 0.000126 0.000122 0.000115
0.000115 0.000112 0.000108 0.000105 0.000098 0.000097
0.000094 0.000091 0.000087 0.000083 0.000082 0.000076
0.000074 0.000071 0.000069 0.000068 0.000067 0.000064
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 0.000022
0.000021 0.000020 0.000019 0.000019 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 0.000010 0.000009 0.000009
0.000009 0.000009 0.000008 0.000008 0.000008 0.000008
0.000008 0.000008 0.000007 0.000007 0.000007 0.000007
0.000007 0.000007 0.000007 0.000006 0.000006 0.000006
0.000006 0.000006 0.000006 0.000006 0.000006 0.000005
0.000005 0.000005 0.000005 0.000005 0.000005 0.000005
0.000005 0.000005 0.000005 0.000005 0.000004 0.000004
0.000004 0.000004 0.000004 0.000004 0.000004 0.000004
0.000004 0.000004 0.000004 0.000004 0.000003 0.000003
0.000003 0.000003 0.000003 0.000003 0.000003 0.000003
0.000003 0.000003 0.000003 0.000003 0.000003 0.000003
0.000003 0.000002 0.000002 0.000002 0.000002 0.000002
0.000002 0.000002 0.000002 0.000002 0.000002 0.000002
0.000002 0.000002 0.000002 0.000002 0.000002 0.000002
0.000002 0.000002 0.000002 0.000002 0.000002 0.000001
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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 8.9434078355E-03 9.2956049345E-03 9.2315856635E-03
-1.0898998160E-05 -1.0617384833E-04 -2.5157307363E-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
1.6669082071E+00 1.6669082071E+00 1.1668357449E+01
0.0000000000E+00 3.3338164141E+00 0.0000000000E+00
1.6669082071E+00 5.0007246212E+00 1.6669082071E+00
0.0000000000E+00 3.3338164141E+00 3.3338164141E+00
1.6669082071E+00 5.0007246212E+00 5.0007246212E+00
0.0000000000E+00 3.3338164141E+00 6.6676328282E+00
1.6669082071E+00 5.0007246212E+00 8.3345410353E+00
0.0000000000E+00 3.3338164141E+00 1.0001449242E+01
1.6669082071E+00 5.0007246212E+00 1.1668357449E+01
0.0000000000E+00 6.6676328282E+00 0.0000000000E+00
1.6669082071E+00 8.3345410353E+00 1.6669082071E+00
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1.6669082071E+00 8.3345410353E+00 5.0007246212E+00
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1.6669082071E+00 8.3345410353E+00 1.1668357449E+01
0.0000000000E+00 1.0001449242E+01 0.0000000000E+00
1.6669082071E+00 1.1668357449E+01 1.6669082071E+00
0.0000000000E+00 1.0001449242E+01 3.3338164141E+00
1.6669082071E+00 1.1668357449E+01 5.0007246212E+00
0.0000000000E+00 1.0001449242E+01 6.6676328282E+00
1.6669082071E+00 1.1668357449E+01 8.3345410353E+00
0.0000000000E+00 1.0001449242E+01 1.0001449242E+01
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
3.3338164141E+00 0.0000000000E+00 3.3338164141E+00
5.0007246212E+00 1.6669082071E+00 5.0007246212E+00
3.3338164141E+00 0.0000000000E+00 6.6676328282E+00
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3.3338164141E+00 0.0000000000E+00 1.0001449242E+01
5.0007246212E+00 1.6669082071E+00 1.1668357449E+01
3.3338164141E+00 3.3338164141E+00 0.0000000000E+00
5.0007246212E+00 5.0007246212E+00 1.6669082071E+00
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
8.3345410353E+00 5.0007246212E+00 1.6669082071E+00
6.6676328282E+00 3.3338164141E+00 3.3338164141E+00
8.3345410353E+00 5.0007246212E+00 5.0007246212E+00
6.6676328282E+00 3.3338164141E+00 6.6676328282E+00
8.3345410353E+00 5.0007246212E+00 8.3345410353E+00
6.6676328282E+00 3.3338164141E+00 1.0001449242E+01
8.3345410353E+00 5.0007246212E+00 1.1668357449E+01
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
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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
================================================================================
- 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= 2579.6 wall= 2590.0
================================================================================
Calculation completed.
.Delivered 1 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 330771.0 wall= 331506.6
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