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.Version 9.11.6.7 of ABINIT
.(MPI version, prepared for a x86_64_linux_nvhpc23.9-0 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 26 Jan 2024.
- ( at 17h38 )
- input file -> t01.abi
- output file -> t01.abo
- root for input files -> t01i
- root for output files -> t01o
Symmetries : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 32
lnmax = 8 mgfft = 50 mpssoang = 4 mqgrid = 3001
natom = 54 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 72 n1xccc = 1 ntypat = 2
occopt = 3 xclevel = 2
- mband = 256 mffmem = 1 mkmem = 1
mpw = 1716 nfft = 90000 nkpt = 1
Pmy_natom= 27
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 64 nfftf = 184320
================================================================================
P This job should need less than 145.918 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 13.408 Mbytes ; DEN or POT disk file : 2.815 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 3 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 1
-
-outvars: echo values of preprocessed input variables --------
acell 1.0274480000E+01 1.0274480000E+01 1.0274480000E+01 Bohr
amu 2.38028900E+02 1.59994000E+01
bandpp 32
chkprim 0
chksymbreak 0
densfor_pred 6
diemac 1.00000000E+01
ecut 6.00000000E+00 Hartree
- fftalg 512
- gpu_option 2
-invol_blk_sliced 0
istwfk 1
ixc 11
kpt 5.00000000E-01 5.00000000E-01 5.00000000E-01
kptopt 0
maxnsym ***
P mkmem 1
natom 54
nband 256
ngfft 50 50 36
ngfftdg 64 64 45
nkpt 1
nblock_lobpcg 4
nline 6
- npband 2
nspden 2
nsppol 2
nsym 72
ntypat 2
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occopt 3
paral_kgb 1
pawecutdg 1.00000000E+01 Hartree
prtden 0
prteig 0
prtwf 0
rprim 0.0000000000E+00 1.5000000000E+00 1.5000000000E+00
1.5000000000E+00 0.0000000000E+00 1.5000000000E+00
1.0000000000E+00 1.0000000000E+00 0.0000000000E+00
spinat 0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
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0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
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toldfe 1.00000000E-15 Hartree
tsmear 5.00000000E-04 Hartree
typat 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2
2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1
2 2 1 2 2 1 2 2 1 2 2 1 2 2
- useylm 1
- wfoptalg 114
xangst 2.1660858347E-16 2.4391070779E-17 4.6895202877E-16
1.3592551615E+00 1.3592551615E+00 1.3592551615E+00
4.0777654846E+00 4.0777654846E+00 4.0777654846E+00
2.7185103231E+00 2.7185103231E+00 4.6895202877E-16
4.0777654846E+00 4.0777654846E+00 1.3592551615E+00
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6.7962758076E+00 4.0777654846E+00 6.7962758076E+00
5.4370206461E+00 2.7185103231E+00 2.7185103231E+00
6.7962758076E+00 4.0777654846E+00 4.0777654846E+00
9.5147861307E+00 6.7962758076E+00 6.7962758076E+00
5.4370206461E+00 2.4391070779E-17 5.4370206461E+00
6.7962758076E+00 1.3592551615E+00 6.7962758076E+00
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1.2233296454E+01 6.7962758076E+00 9.5147861307E+00
2.1660858347E-16 2.7185103231E+00 2.7185103231E+00
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6.7962758076E+00 6.7962758076E+00 6.7962758076E+00
9.5147861307E+00 9.5147861307E+00 9.5147861307E+00
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9.5147861307E+00 6.7962758076E+00 9.5147861307E+00
1.2233296454E+01 9.5147861307E+00 1.2233296454E+01
2.1660858347E-16 5.4370206461E+00 5.4370206461E+00
1.3592551615E+00 6.7962758076E+00 6.7962758076E+00
4.0777654846E+00 9.5147861307E+00 9.5147861307E+00
2.7185103231E+00 8.1555309692E+00 5.4370206461E+00
4.0777654846E+00 9.5147861307E+00 6.7962758076E+00
6.7962758076E+00 1.2233296454E+01 9.5147861307E+00
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4.0777654846E+00 6.7962758076E+00 9.5147861307E+00
6.7962758076E+00 9.5147861307E+00 1.2233296454E+01
5.4370206461E+00 8.1555309692E+00 8.1555309692E+00
6.7962758076E+00 9.5147861307E+00 9.5147861307E+00
9.5147861307E+00 1.2233296454E+01 1.2233296454E+01
5.4370206461E+00 5.4370206461E+00 1.0874041292E+01
6.7962758076E+00 6.7962758076E+00 1.2233296454E+01
9.5147861307E+00 9.5147861307E+00 1.4951806777E+01
8.1555309692E+00 8.1555309692E+00 1.0874041292E+01
9.5147861307E+00 9.5147861307E+00 1.2233296454E+01
1.2233296454E+01 1.2233296454E+01 1.4951806777E+01
xcart 4.0933090079E-16 4.6092443861E-17 8.8619090384E-16
2.5686200000E+00 2.5686200000E+00 2.5686200000E+00
7.7058600000E+00 7.7058600000E+00 7.7058600000E+00
5.1372400000E+00 5.1372400000E+00 8.8619090384E-16
7.7058600000E+00 7.7058600000E+00 2.5686200000E+00
1.2843100000E+01 1.2843100000E+01 7.7058600000E+00
5.1372400000E+00 4.6092443861E-17 5.1372400000E+00
7.7058600000E+00 2.5686200000E+00 7.7058600000E+00
1.2843100000E+01 7.7058600000E+00 1.2843100000E+01
1.0274480000E+01 5.1372400000E+00 5.1372400000E+00
1.2843100000E+01 7.7058600000E+00 7.7058600000E+00
1.7980340000E+01 1.2843100000E+01 1.2843100000E+01
1.0274480000E+01 4.6092443861E-17 1.0274480000E+01
1.2843100000E+01 2.5686200000E+00 1.2843100000E+01
1.7980340000E+01 7.7058600000E+00 1.7980340000E+01
1.5411720000E+01 5.1372400000E+00 1.0274480000E+01
1.7980340000E+01 7.7058600000E+00 1.2843100000E+01
2.3117580000E+01 1.2843100000E+01 1.7980340000E+01
4.0933090079E-16 5.1372400000E+00 5.1372400000E+00
2.5686200000E+00 7.7058600000E+00 7.7058600000E+00
7.7058600000E+00 1.2843100000E+01 1.2843100000E+01
5.1372400000E+00 1.0274480000E+01 5.1372400000E+00
7.7058600000E+00 1.2843100000E+01 7.7058600000E+00
1.2843100000E+01 1.7980340000E+01 1.2843100000E+01
5.1372400000E+00 5.1372400000E+00 1.0274480000E+01
7.7058600000E+00 7.7058600000E+00 1.2843100000E+01
1.2843100000E+01 1.2843100000E+01 1.7980340000E+01
1.0274480000E+01 1.0274480000E+01 1.0274480000E+01
1.2843100000E+01 1.2843100000E+01 1.2843100000E+01
1.7980340000E+01 1.7980340000E+01 1.7980340000E+01
1.0274480000E+01 5.1372400000E+00 1.5411720000E+01
1.2843100000E+01 7.7058600000E+00 1.7980340000E+01
1.7980340000E+01 1.2843100000E+01 2.3117580000E+01
1.5411720000E+01 1.0274480000E+01 1.5411720000E+01
1.7980340000E+01 1.2843100000E+01 1.7980340000E+01
2.3117580000E+01 1.7980340000E+01 2.3117580000E+01
4.0933090079E-16 1.0274480000E+01 1.0274480000E+01
2.5686200000E+00 1.2843100000E+01 1.2843100000E+01
7.7058600000E+00 1.7980340000E+01 1.7980340000E+01
5.1372400000E+00 1.5411720000E+01 1.0274480000E+01
7.7058600000E+00 1.7980340000E+01 1.2843100000E+01
1.2843100000E+01 2.3117580000E+01 1.7980340000E+01
5.1372400000E+00 1.0274480000E+01 1.5411720000E+01
7.7058600000E+00 1.2843100000E+01 1.7980340000E+01
1.2843100000E+01 1.7980340000E+01 2.3117580000E+01
1.0274480000E+01 1.5411720000E+01 1.5411720000E+01
1.2843100000E+01 1.7980340000E+01 1.7980340000E+01
1.7980340000E+01 2.3117580000E+01 2.3117580000E+01
1.0274480000E+01 1.0274480000E+01 2.0548960000E+01
1.2843100000E+01 1.2843100000E+01 2.3117580000E+01
1.7980340000E+01 1.7980340000E+01 2.8254820000E+01
1.5411720000E+01 1.5411720000E+01 2.0548960000E+01
1.7980340000E+01 1.7980340000E+01 2.3117580000E+01
2.3117580000E+01 2.3117580000E+01 2.8254820000E+01
xred 1.6966063713E-17 4.0535039592E-17 -2.0962985922E-17
8.3333333333E-02 8.3333333333E-02 1.2500000000E-01
2.5000000000E-01 2.5000000000E-01 3.7500000000E-01
1.6966063713E-17 4.0535039592E-17 5.0000000000E-01
8.3333333333E-02 8.3333333333E-02 6.2500000000E-01
2.5000000000E-01 2.5000000000E-01 8.7500000000E-01
1.6966063713E-17 3.3333333333E-01 -2.0962985922E-17
8.3333333333E-02 4.1666666667E-01 1.2500000000E-01
2.5000000000E-01 5.8333333333E-01 3.7500000000E-01
1.6966063713E-17 3.3333333333E-01 5.0000000000E-01
8.3333333333E-02 4.1666666667E-01 6.2500000000E-01
2.5000000000E-01 5.8333333333E-01 8.7500000000E-01
1.6966063713E-17 6.6666666667E-01 -2.0962985922E-17
8.3333333333E-02 7.5000000000E-01 1.2500000000E-01
2.5000000000E-01 9.1666666667E-01 3.7500000000E-01
1.6966063713E-17 6.6666666667E-01 5.0000000000E-01
8.3333333333E-02 7.5000000000E-01 6.2500000000E-01
2.5000000000E-01 9.1666666667E-01 8.7500000000E-01
3.3333333333E-01 4.0535039592E-17 -2.0962985922E-17
4.1666666667E-01 8.3333333333E-02 1.2500000000E-01
5.8333333333E-01 2.5000000000E-01 3.7500000000E-01
3.3333333333E-01 4.0535039592E-17 5.0000000000E-01
4.1666666667E-01 8.3333333333E-02 6.2500000000E-01
5.8333333333E-01 2.5000000000E-01 8.7500000000E-01
3.3333333333E-01 3.3333333333E-01 -2.0962985922E-17
4.1666666667E-01 4.1666666667E-01 1.2500000000E-01
5.8333333333E-01 5.8333333333E-01 3.7500000000E-01
3.3333333333E-01 3.3333333333E-01 5.0000000000E-01
4.1666666667E-01 4.1666666667E-01 6.2500000000E-01
5.8333333333E-01 5.8333333333E-01 8.7500000000E-01
3.3333333333E-01 6.6666666667E-01 -2.0962985922E-17
4.1666666667E-01 7.5000000000E-01 1.2500000000E-01
5.8333333333E-01 9.1666666667E-01 3.7500000000E-01
3.3333333333E-01 6.6666666667E-01 5.0000000000E-01
4.1666666667E-01 7.5000000000E-01 6.2500000000E-01
5.8333333333E-01 9.1666666667E-01 8.7500000000E-01
6.6666666667E-01 4.0535039592E-17 -2.0962985922E-17
7.5000000000E-01 8.3333333333E-02 1.2500000000E-01
9.1666666667E-01 2.5000000000E-01 3.7500000000E-01
6.6666666667E-01 4.0535039592E-17 5.0000000000E-01
7.5000000000E-01 8.3333333333E-02 6.2500000000E-01
9.1666666667E-01 2.5000000000E-01 8.7500000000E-01
6.6666666667E-01 3.3333333333E-01 -2.0962985922E-17
7.5000000000E-01 4.1666666667E-01 1.2500000000E-01
9.1666666667E-01 5.8333333333E-01 3.7500000000E-01
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
7.5000000000E-01 4.1666666667E-01 6.2500000000E-01
9.1666666667E-01 5.8333333333E-01 8.7500000000E-01
6.6666666667E-01 6.6666666667E-01 -2.0962985922E-17
7.5000000000E-01 7.5000000000E-01 1.2500000000E-01
9.1666666667E-01 9.1666666667E-01 3.7500000000E-01
6.6666666667E-01 6.6666666667E-01 5.0000000000E-01
7.5000000000E-01 7.5000000000E-01 6.2500000000E-01
9.1666666667E-01 9.1666666667E-01 8.7500000000E-01
znucl 92.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 2, omp_nthreads: 1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 54, nkpt: 1, mband: 256, nsppol: 2, nspinor: 1, nspden: 2, mpw: 1716, }
cutoff_energies: {ecut: 6.0, pawecutdg: 10.0, }
electrons: {nelect: 4.68000000E+02, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 5.00000000E-04, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 1, }
...
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)= 0.0000000 15.4117200 15.4117200 G(1)= -0.0324428 0.0324428 0.0324428
R(2)= 15.4117200 0.0000000 15.4117200 G(2)= 0.0324428 -0.0324428 0.0324428
R(3)= 10.2744800 10.2744800 0.0000000 G(3)= 0.0486643 0.0486643 -0.0486643
Unit cell volume ucvol= 4.8808119E+03 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 36
ecut(hartree)= 6.000 => boxcut(ratio)= 2.08131
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 45
ecut(hartree)= 10.000 => boxcut(ratio)= 2.06314
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/sarrautem/abinit/tests//Pspdir/u.hpc.paw
- pspatm: opening atomic psp file /home/sarrautem/abinit/tests//Pspdir/u.hpc.paw
- Paw atomic data for element U - Generated by AtomPAW + AtomPAW2Abinit v3.2.1
- 92.00000 14.00000 20100128 znucl, zion, pspdat
7 11 3 0 1525 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw4
basis_size (lnmax)= 8 (lmn_size= 32), orbitals= 0 0 1 1 2 2 3 3
Spheres core radius: rc_sph= 2.85916681
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1525 , AA= 0.75441E-04 BB= 0.69406E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1520 , AA= 0.75441E-04 BB= 0.69406E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1580 , AA= 0.75441E-04 BB= 0.69406E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1700 , AA= 0.75441E-04 BB= 0.69406E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 2.40370464
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 3
Radial grid used for Vloc is grid 4
Radial grid used for pseudo valence density is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/sarrautem/abinit/tests//Pspdir/o.hpc.paw
- pspatm: opening atomic psp file /home/sarrautem/abinit/tests//Pspdir/o.hpc.paw
- Paw atomic data for element O - Generated by AtomPAW + AtomPAW2Abinit v3.2.1
- 8.00000 6.00000 20100128 znucl, zion, pspdat
7 11 2 0 1284 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw4
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 1.20931654
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1284 , AA= 0.72565E-03 BB= 0.58052E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1495 , AA= 0.72565E-03 BB= 0.58052E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1329 , AA= 0.72565E-03 BB= 0.58052E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1642 , AA= 0.72565E-03 BB= 0.58052E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
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 3
Radial grid used for Vloc is grid 4
Radial grid used for pseudo valence density is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
4.55339267E+05 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1716.000 1716.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 30, nline: 6, wfoptalg: 114, }
tolerances: {toldfe: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm nres2 magn
ETOT 1 -1529.3566858573 -1.53E+03 1.37E-03 1.21E+04 0.000
ETOT 2 -1483.5100039574 4.58E+01 4.08E-04 3.96E+03 32.89
ETOT 3 -1499.9204530442 -1.64E+01 1.34E-03 3.01E+03 3.940
ETOT 4 -1500.2713896482 -3.51E-01 1.89E-04 1.46E+03 0.864
ETOT 5 -1500.2162854594 5.51E-02 1.06E-04 7.38E+02 8.083
ETOT 6 -1499.3882813368 8.28E-01 5.77E-05 2.94E+01 20.61
ETOT 7 -1499.2292105728 1.59E-01 1.60E-05 1.10E+01 21.44
ETOT 8 -1499.2312464492 -2.04E-03 8.33E-06 7.88E-01 26.73
ETOT 9 -1499.2296442789 1.60E-03 6.79E-07 1.17E+00 26.99
ETOT 10 -1499.2381040219 -8.46E-03 5.22E-07 3.76E-01 28.00
ETOT 11 -1499.2413152397 -3.21E-03 2.18E-07 3.41E-02 28.00
ETOT 12 -1499.2422065963 -8.91E-04 3.12E-07 3.37E-03 28.00
ETOT 13 -1499.2422581268 -5.15E-05 7.11E-08 8.92E-04 28.00
ETOT 14 -1499.2422904123 -3.23E-05 1.40E-07 1.03E-04 28.00
ETOT 15 -1499.2422925129 -2.10E-06 5.03E-08 1.06E-04 28.00
ETOT 16 -1499.2422942958 -1.78E-06 1.07E-07 2.96E-06 28.00
ETOT 17 -1499.2422945441 -2.48E-07 2.34E-08 4.62E-07 28.00
ETOT 18 -1499.2422946058 -6.18E-08 8.45E-08 1.38E-07 28.00
ETOT 19 -1499.2422946056 2.20E-10 1.20E-08 1.47E-08 28.00
ETOT 20 -1499.2422946043 1.28E-09 2.03E-08 2.98E-09 28.00
ETOT 21 -1499.2422946036 7.62E-10 8.44E-09 3.84E-10 28.00
ETOT 22 -1499.2422946038 -2.58E-10 9.09E-09 7.40E-11 28.00
ETOT 23 -1499.2422946040 -1.91E-10 4.50E-09 5.22E-11 28.00
ETOT 24 -1499.2422946042 -1.34E-10 6.71E-09 2.61E-12 28.00
ETOT 25 -1499.2422946042 -5.87E-11 4.37E-09 4.05E-12 28.00
ETOT 26 -1499.2422946043 -1.04E-10 4.96E-09 4.56E-13 28.00
ETOT 27 -1499.2422946043 -2.61E-11 3.77E-09 4.59E-14 28.00
ETOT 28 -1499.2422946044 -3.96E-11 3.05E-09 1.42E-14 28.00
ETOT 29 -1499.2422946044 -1.77E-11 3.51E-09 9.80E-15 28.00
ETOT 30 -1499.2422946044 -2.46E-11 2.23E-09 3.71E-15 28.00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.85137915E-03 sigma(3 2)= -2.85493056E-05
sigma(2 2)= 8.85137915E-03 sigma(3 1)= -2.85493056E-05
sigma(3 3)= 8.78426166E-03 sigma(2 1)= -5.28271761E-05
scprqt: WARNING -
nstep= 30 was not enough SCF cycles to converge;
maximum energy difference= 2.456E-11 exceeds toldfe= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 15.4117200, 15.4117200, ]
- [ 15.4117200, 0.0000000, 15.4117200, ]
- [ 10.2744800, 10.2744800, 0.0000000, ]
lattice_lengths: [ 21.79546, 21.79546, 14.53031, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.8808119E+03
convergence: {deltae: -2.456E-11, res2: 3.710E-15, residm: 2.231E-09, diffor: null, }
etotal : -1.49924229E+03
entropy : 0.00000000E+00
fermie : 4.22742697E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 8.85137915E-03, -5.28271761E-05, -2.85493056E-05, ]
- [ -5.28271761E-05, 8.85137915E-03, -2.85493056E-05, ]
- [ -2.85493056E-05, -2.85493056E-05, 8.78426166E-03, ]
pressure_GPa: -2.5976E+02
xred :
- [ 1.6966E-17, 4.0535E-17, -2.0963E-17, U]
- [ 8.3333E-02, 8.3333E-02, 1.2500E-01, O]
- [ 2.5000E-01, 2.5000E-01, 3.7500E-01, O]
- [ 1.6966E-17, 4.0535E-17, 5.0000E-01, U]
- [ 8.3333E-02, 8.3333E-02, 6.2500E-01, O]
- [ 2.5000E-01, 2.5000E-01, 8.7500E-01, O]
- [ 1.6966E-17, 3.3333E-01, -2.0963E-17, U]
- [ 8.3333E-02, 4.1667E-01, 1.2500E-01, O]
- [ 2.5000E-01, 5.8333E-01, 3.7500E-01, O]
- [ 1.6966E-17, 3.3333E-01, 5.0000E-01, U]
- [ 8.3333E-02, 4.1667E-01, 6.2500E-01, O]
- [ 2.5000E-01, 5.8333E-01, 8.7500E-01, O]
- [ 1.6966E-17, 6.6667E-01, -2.0963E-17, U]
- [ 8.3333E-02, 7.5000E-01, 1.2500E-01, O]
- [ 2.5000E-01, 9.1667E-01, 3.7500E-01, O]
- [ 1.6966E-17, 6.6667E-01, 5.0000E-01, U]
- [ 8.3333E-02, 7.5000E-01, 6.2500E-01, O]
- [ 2.5000E-01, 9.1667E-01, 8.7500E-01, O]
- [ 3.3333E-01, 4.0535E-17, -2.0963E-17, U]
- [ 4.1667E-01, 8.3333E-02, 1.2500E-01, O]
- [ 5.8333E-01, 2.5000E-01, 3.7500E-01, O]
- [ 3.3333E-01, 4.0535E-17, 5.0000E-01, U]
- [ 4.1667E-01, 8.3333E-02, 6.2500E-01, O]
- [ 5.8333E-01, 2.5000E-01, 8.7500E-01, O]
- [ 3.3333E-01, 3.3333E-01, -2.0963E-17, U]
- [ 4.1667E-01, 4.1667E-01, 1.2500E-01, O]
- [ 5.8333E-01, 5.8333E-01, 3.7500E-01, O]
- [ 3.3333E-01, 3.3333E-01, 5.0000E-01, U]
- [ 4.1667E-01, 4.1667E-01, 6.2500E-01, O]
- [ 5.8333E-01, 5.8333E-01, 8.7500E-01, O]
- [ 3.3333E-01, 6.6667E-01, -2.0963E-17, U]
- [ 4.1667E-01, 7.5000E-01, 1.2500E-01, O]
- [ 5.8333E-01, 9.1667E-01, 3.7500E-01, O]
- [ 3.3333E-01, 6.6667E-01, 5.0000E-01, U]
- [ 4.1667E-01, 7.5000E-01, 6.2500E-01, O]
- [ 5.8333E-01, 9.1667E-01, 8.7500E-01, O]
- [ 6.6667E-01, 4.0535E-17, -2.0963E-17, U]
- [ 7.5000E-01, 8.3333E-02, 1.2500E-01, O]
- [ 9.1667E-01, 2.5000E-01, 3.7500E-01, O]
- [ 6.6667E-01, 4.0535E-17, 5.0000E-01, U]
- [ 7.5000E-01, 8.3333E-02, 6.2500E-01, O]
- [ 9.1667E-01, 2.5000E-01, 8.7500E-01, O]
- [ 6.6667E-01, 3.3333E-01, -2.0963E-17, U]
- [ 7.5000E-01, 4.1667E-01, 1.2500E-01, O]
- [ 9.1667E-01, 5.8333E-01, 3.7500E-01, O]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, U]
- [ 7.5000E-01, 4.1667E-01, 6.2500E-01, O]
- [ 9.1667E-01, 5.8333E-01, 8.7500E-01, O]
- [ 6.6667E-01, 6.6667E-01, -2.0963E-17, U]
- [ 7.5000E-01, 7.5000E-01, 1.2500E-01, O]
- [ 9.1667E-01, 9.1667E-01, 3.7500E-01, O]
- [ 6.6667E-01, 6.6667E-01, 5.0000E-01, U]
- [ 7.5000E-01, 7.5000E-01, 6.2500E-01, O]
- [ 9.1667E-01, 9.1667E-01, 8.7500E-01, O]
cartesian_forces: # hartree/bohr
- [ -3.70194374E-20, -2.33605774E-20, 5.62423172E-20, ]
- [ -1.45001202E-03, -1.45001202E-03, 3.22019616E-03, ]
- [ 1.45001202E-03, 1.45001202E-03, -3.22019616E-03, ]
- [ -3.65797549E-20, -2.33605774E-20, 5.58759151E-20, ]
- [ -1.45001202E-03, -1.45001202E-03, 3.22019616E-03, ]
- [ 1.45001202E-03, 1.45001202E-03, -3.22019616E-03, ]
- [ -3.60320948E-20, -2.42785257E-20, 5.60122056E-20, ]
- [ -1.45001202E-03, -1.45001202E-03, 3.22019616E-03, ]
- [ 1.45001202E-03, 1.45001202E-03, -3.22019616E-03, ]
- [ -3.55435587E-20, -2.47670618E-20, 5.64030345E-20, ]
- [ -1.45001202E-03, -1.45001202E-03, 3.22019616E-03, ]
- [ 1.45001202E-03, 1.45001202E-03, -3.22019616E-03, ]
- [ -3.56515363E-20, -2.45819177E-20, 5.62178904E-20, ]
- [ -1.45001202E-03, -1.45001202E-03, 3.22019616E-03, ]
- [ 1.45001202E-03, 1.45001202E-03, -3.22019616E-03, ]
- [ -3.58713776E-20, -2.42155156E-20, 5.57537811E-20, ]
- [ -1.45001202E-03, -1.45001202E-03, 3.22019616E-03, ]
- [ 1.45001202E-03, 1.45001202E-03, -3.22019616E-03, ]
- [ -3.66806050E-20, -2.32660130E-20, 5.62698869E-20, ]
- [ -1.45001202E-03, -1.45001202E-03, 3.22019616E-03, ]
- [ 1.45001202E-03, 1.45001202E-03, -3.22019616E-03, ]
- [ -3.67783122E-20, -2.34614275E-20, 5.55859363E-20, ]
- [ -1.45001202E-03, -1.45001202E-03, 3.22019616E-03, ]
- [ 1.45001202E-03, 1.45001202E-03, -3.22019616E-03, ]
- [ -3.59690848E-20, -2.42643692E-20, 5.60713296E-20, ]
- [ -1.45001202E-03, -1.45001202E-03, 3.22019616E-03, ]
- [ 1.45001202E-03, 1.45001202E-03, -3.22019616E-03, ]
- [ -3.55538291E-20, -2.46796249E-20, 5.56316471E-20, ]
- [ -1.45001202E-03, -1.45001202E-03, 3.22019616E-03, ]
- [ 1.45001202E-03, 1.45001202E-03, -3.22019616E-03, ]
- [ -3.58225239E-20, -2.39712476E-20, 5.57049275E-20, ]
- [ -1.45001202E-03, -1.45001202E-03, 3.22019616E-03, ]
- [ 1.45001202E-03, 1.45001202E-03, -3.22019616E-03, ]
- [ -3.62744198E-20, -2.40323146E-20, 5.61568234E-20, ]
- [ -1.45001202E-03, -1.45001202E-03, 3.22019616E-03, ]
- [ 1.45001202E-03, 1.45001202E-03, -3.22019616E-03, ]
- [ -3.64820477E-20, -2.37514063E-20, 5.66575729E-20, ]
- [ -1.45001202E-03, -1.45001202E-03, 3.22019616E-03, ]
- [ 1.45001202E-03, 1.45001202E-03, -3.22019616E-03, ]
- [ -3.64942611E-20, -2.36659125E-20, 5.61812502E-20, ]
- [ -1.45001202E-03, -1.45001202E-03, 3.22019616E-03, ]
- [ 1.45001202E-03, 1.45001202E-03, -3.22019616E-03, ]
- [ -3.59935116E-20, -2.42399424E-20, 5.62667440E-20, ]
- [ -1.45001202E-03, -1.45001202E-03, 3.22019616E-03, ]
- [ 1.45001202E-03, 1.45001202E-03, -3.22019616E-03, ]
- [ -3.59812982E-20, -2.43254363E-20, 5.62545306E-20, ]
- [ -1.45001202E-03, -1.45001202E-03, 3.22019616E-03, ]
- [ 1.45001202E-03, 1.45001202E-03, -3.22019616E-03, ]
- [ -3.54023906E-20, -2.45328490E-20, 5.59295434E-20, ]
- [ -1.45001202E-03, -1.45001202E-03, 3.22019616E-03, ]
- [ 1.45001202E-03, 1.45001202E-03, -3.22019616E-03, ]
- [ -3.59519937E-20, -2.42030871E-20, 5.63814393E-20, ]
- [ -1.45001202E-03, -1.45001202E-03, 3.22019616E-03, ]
- [ 1.45001202E-03, 1.45001202E-03, -3.22019616E-03, ]
force_length_stats: {min: 7.04337482E-20, max: 3.81768687E-03, mean: 2.54512458E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.85917 6.694908 5.226042 11.920950 1.468866
2 1.20932 1.652351 1.668395 3.320747 -0.016044
3 1.20932 1.657703 1.673933 3.331635 -0.016230
4 2.85917 6.696927 5.227526 11.924453 1.469402
5 1.20932 1.679315 1.695577 3.374892 -0.016262
6 1.20932 1.656421 1.672499 3.328920 -0.016078
7 2.85917 6.679917 5.210766 11.890683 1.469151
8 1.20932 1.645946 1.661917 3.307862 -0.015971
9 1.20932 1.670877 1.687241 3.358117 -0.016364
10 2.85917 6.699922 5.230892 11.930813 1.469030
11 1.20932 1.675553 1.691887 3.367441 -0.016334
12 1.20932 1.681949 1.698355 3.380304 -0.016406
13 2.85917 6.679917 5.210766 11.890683 1.469151
14 1.20932 1.656367 1.672418 3.328786 -0.016051
15 1.20932 1.667731 1.683956 3.351687 -0.016225
16 2.85917 6.699922 5.230892 11.930813 1.469030
17 1.20932 1.667731 1.683956 3.351687 -0.016225
18 1.20932 1.656367 1.672418 3.328786 -0.016051
19 2.85917 6.679917 5.210766 11.890683 1.469151
20 1.20932 1.645946 1.661917 3.307862 -0.015971
21 1.20932 1.670877 1.687241 3.358117 -0.016364
22 2.85917 6.699922 5.230892 11.930813 1.469030
23 1.20932 1.675553 1.691887 3.367441 -0.016334
24 1.20932 1.681949 1.698355 3.380304 -0.016406
25 2.85917 6.675190 5.205979 11.881169 1.469211
26 1.20932 1.674895 1.691191 3.366086 -0.016296
27 1.20932 1.657058 1.673342 3.330400 -0.016284
28 2.85917 6.703103 5.232951 11.936054 1.470152
29 1.20932 1.657058 1.673342 3.330400 -0.016284
30 1.20932 1.674895 1.691191 3.366086 -0.016296
31 2.85917 6.682822 5.213494 11.896316 1.469328
32 1.20932 1.681949 1.698355 3.380304 -0.016406
33 1.20932 1.675553 1.691887 3.367441 -0.016334
34 2.85917 6.670060 5.201622 11.871683 1.468438
35 1.20932 1.670877 1.687241 3.358117 -0.016364
36 1.20932 1.645946 1.661917 3.307862 -0.015971
37 2.85917 6.679917 5.210766 11.890683 1.469151
38 1.20932 1.656367 1.672418 3.328786 -0.016051
39 1.20932 1.667731 1.683956 3.351687 -0.016225
40 2.85917 6.699922 5.230892 11.930813 1.469030
41 1.20932 1.667731 1.683956 3.351687 -0.016225
42 1.20932 1.656367 1.672418 3.328786 -0.016051
43 2.85917 6.682822 5.213494 11.896316 1.469328
44 1.20932 1.681949 1.698355 3.380304 -0.016406
45 1.20932 1.675553 1.691887 3.367441 -0.016334
46 2.85917 6.670060 5.201622 11.871683 1.468438
47 1.20932 1.670877 1.687241 3.358117 -0.016364
48 1.20932 1.645946 1.661917 3.307862 -0.015971
49 2.85917 6.675190 5.205979 11.881169 1.469211
50 1.20932 1.656421 1.672499 3.328920 -0.016078
51 1.20932 1.679315 1.695577 3.374892 -0.016262
52 2.85917 6.703103 5.232951 11.936054 1.470152
53 1.20932 1.657703 1.673933 3.331635 -0.016230
54 1.20932 1.652351 1.668395 3.320747 -0.016044
---------------------------------------------------------------------
Sum: 180.322718 154.461264 334.783982 25.861455
Total magnetization (from the atomic spheres): 25.861455
Total magnetization (exact up - dn): 28.000348
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.733461672595890
Compensation charge over fine fft grid = -0.733373673410222
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
1.81119 -0.64098 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00006 -0.00013 -0.00006 ...
-0.64098 -2.54812 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00067 -0.00008 -0.00054 -0.00008 ...
0.00000 0.00000 0.68359 -0.00009 -0.00052 0.07384 -0.00006 0.00009 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00009 0.68292 -0.00009 -0.00006 0.07421 -0.00006 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00052 -0.00009 0.68359 0.00009 -0.00006 0.07384 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.07384 -0.00006 0.00009 1.65878 -0.00010 -0.00063 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00006 0.07421 -0.00006 -0.00010 1.65791 -0.00010 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00009 -0.00006 0.07384 -0.00063 -0.00010 1.65878 0.00000 0.00000 0.00000 0.00000 ...
-0.00025 -0.00067 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.14967 -0.00007 0.00001 -0.00007 ...
-0.00006 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.14958 0.00001 -0.00026 ...
-0.00013 -0.00054 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.15021 0.00001 ...
-0.00006 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00026 0.00001 0.14958 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
1.75066 -0.62104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00005 -0.00007 0.00005 ...
-0.62104 -2.53692 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00037 0.00001 -0.00055 0.00001 ...
0.00000 0.00000 0.65875 0.00004 -0.00015 0.06742 0.00012 0.00071 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00004 0.65821 0.00004 0.00012 0.06792 0.00012 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00015 0.00004 0.65875 0.00071 0.00012 0.06742 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.06742 0.00012 0.00071 1.65464 0.00007 -0.00003 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00012 0.06792 0.00012 0.00007 1.65390 0.00007 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00071 0.00012 0.06742 -0.00003 0.00007 1.65464 0.00000 0.00000 0.00000 0.00000 ...
0.00010 -0.00037 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.14482 -0.00002 -0.00008 -0.00002 ...
0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.14479 0.00002 -0.00010 ...
-0.00007 -0.00055 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00002 0.14536 0.00002 ...
0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00010 0.00002 0.14479 ...
... only 12 components have been written...
Atom # 54 - Spin component 1
0.79497 1.56300 0.00000 -0.00002 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 ...
1.56300 3.07380 0.00000 -0.00004 0.00000 0.00001 -0.00008 0.00001 0.00001 0.00001 0.00000 0.00001 ...
0.00000 0.00000 -0.27210 -0.00000 -0.00000 -0.41147 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00011 ...
-0.00002 -0.00004 -0.00000 -0.27209 -0.00000 -0.00001 -0.41145 -0.00001 -0.00011 -0.00000 -0.00001 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.27210 -0.00001 -0.00001 -0.41147 -0.00000 -0.00011 -0.00000 -0.00001 ...
0.00000 0.00001 -0.41147 -0.00001 -0.00001 -0.56581 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 -0.00020 ...
-0.00004 -0.00008 -0.00001 -0.41145 -0.00001 -0.00001 -0.56576 -0.00001 -0.00020 -0.00000 -0.00002 -0.00000 ...
0.00000 0.00001 -0.00001 -0.00001 -0.41147 -0.00002 -0.00001 -0.56581 -0.00000 -0.00020 -0.00001 -0.00002 ...
0.00001 0.00001 -0.00000 -0.00011 -0.00000 -0.00000 -0.00020 -0.00000 0.00133 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00001 -0.00001 -0.00000 -0.00011 -0.00002 -0.00000 -0.00020 -0.00000 0.00133 0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00134 0.00000 ...
0.00000 0.00001 -0.00011 -0.00000 -0.00001 -0.00020 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00133 ...
... only 12 components have been written...
Atom # 54 - Spin component 2
0.79523 1.56353 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00000 0.00001 ...
1.56353 3.07489 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00000 0.00001 ...
0.00000 0.00001 -0.27248 0.00002 -0.00001 -0.41218 0.00004 -0.00003 0.00000 -0.00001 -0.00000 -0.00009 ...
-0.00001 -0.00002 0.00002 -0.27251 0.00002 0.00004 -0.41224 0.00004 -0.00009 0.00000 -0.00000 0.00000 ...
0.00000 0.00001 -0.00001 0.00002 -0.27248 -0.00003 0.00004 -0.41218 0.00000 -0.00009 -0.00000 -0.00001 ...
0.00001 0.00001 -0.41218 0.00004 -0.00003 -0.56713 0.00007 -0.00006 0.00000 -0.00001 -0.00000 -0.00017 ...
-0.00002 -0.00004 0.00004 -0.41224 0.00004 0.00007 -0.56723 0.00007 -0.00017 0.00000 -0.00001 0.00000 ...
0.00001 0.00001 -0.00003 0.00004 -0.41218 -0.00006 0.00007 -0.56713 0.00000 -0.00017 -0.00000 -0.00001 ...
0.00001 0.00001 0.00000 -0.00009 0.00000 0.00000 -0.00017 0.00000 0.00129 0.00000 -0.00000 0.00000 ...
0.00001 0.00001 -0.00001 0.00000 -0.00009 -0.00001 0.00000 -0.00017 0.00000 0.00129 0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00130 0.00000 ...
0.00001 0.00001 -0.00009 0.00000 -0.00001 -0.00017 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00129 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.20380 -0.09880 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00158 0.00102 -0.00160 0.00102 ...
-0.09880 0.04798 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00167 -0.00062 0.00144 -0.00062 ...
0.00000 0.00000 1.02717 0.00000 0.00070 -0.00512 -0.00007 -0.00038 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.02814 0.00000 -0.00007 -0.00545 -0.00007 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00070 0.00000 1.02717 -0.00038 -0.00007 -0.00512 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00512 -0.00007 -0.00038 0.00363 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00007 -0.00545 -0.00007 0.00004 0.00361 0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00038 -0.00007 -0.00512 0.00004 0.00004 0.00363 0.00000 0.00000 0.00000 0.00000 ...
-0.00158 0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.16809 -0.00159 -0.00200 -0.00159 ...
0.00102 -0.00062 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00159 0.17041 0.00147 0.00556 ...
-0.00160 0.00144 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00200 0.00147 0.09193 0.00147 ...
0.00102 -0.00062 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00159 0.00556 0.00147 0.17041 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
1.16573 -0.08431 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00280 0.00145 0.00292 0.00145 ...
-0.08431 0.04404 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00267 -0.00069 -0.00067 -0.00069 ...
0.00000 0.00000 1.02009 0.00032 0.00100 -0.00263 -0.00017 -0.00044 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00032 1.02117 0.00032 -0.00016 -0.00293 -0.00016 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00100 0.00032 1.02009 -0.00044 -0.00017 -0.00263 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00263 -0.00016 -0.00044 0.00354 0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00017 -0.00293 -0.00017 0.00005 0.00349 0.00005 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00044 -0.00016 -0.00263 0.00005 0.00005 0.00354 0.00000 0.00000 0.00000 0.00000 ...
-0.00280 0.00267 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.15631 -0.00194 0.00258 -0.00194 ...
0.00145 -0.00069 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00194 0.15533 -0.00192 0.00218 ...
0.00292 -0.00067 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00258 -0.00192 0.07775 -0.00192 ...
0.00145 -0.00069 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00194 0.00218 -0.00192 0.15533 ...
... only 12 components have been written...
Atom # 54 - Spin component 1
1.52445 -0.17068 0.00052 0.00176 0.00052 -0.00023 -0.00065 -0.00023 0.01571 0.00209 0.00086 0.00209 ...
-0.17068 0.02229 -0.00029 -0.00071 -0.00029 0.00010 0.00028 0.00010 -0.00269 0.00037 0.00006 0.00037 ...
0.00052 -0.00029 3.71995 -0.00407 -0.01585 -1.30334 0.00283 0.00934 0.00247 0.00386 0.00156 0.05084 ...
0.00176 -0.00071 -0.00407 3.70660 -0.00407 0.00281 -1.29733 0.00281 0.05201 -0.00129 0.00134 -0.00129 ...
0.00052 -0.00029 -0.01585 -0.00407 3.71995 0.00934 0.00283 -1.30334 0.00247 0.05084 0.00156 0.00386 ...
-0.00023 0.00010 -1.30334 0.00281 0.00934 0.45775 -0.00144 -0.00469 -0.00100 -0.00109 -0.00060 -0.01870 ...
-0.00065 0.00028 0.00283 -1.29733 0.00283 -0.00144 0.45514 -0.00144 -0.01905 0.00037 -0.00042 0.00037 ...
-0.00023 0.00010 0.00934 0.00281 -1.30334 -0.00469 -0.00144 0.45775 -0.00100 -0.01870 -0.00060 -0.00109 ...
0.01571 -0.00269 0.00247 0.05201 0.00247 -0.00100 -0.01905 -0.00100 0.03390 0.00231 0.00910 0.00231 ...
0.00209 0.00037 0.00386 -0.00129 0.05084 -0.00109 0.00037 -0.01870 0.00231 0.03470 -0.00282 -0.00148 ...
0.00086 0.00006 0.00156 0.00134 0.00156 -0.00060 -0.00042 -0.00060 0.00910 -0.00282 0.11583 -0.00282 ...
0.00209 0.00037 0.05084 -0.00129 0.00386 -0.01870 0.00037 -0.00109 0.00231 -0.00148 -0.00282 0.03470 ...
... only 12 components have been written...
Atom # 54 - Spin component 2
1.52458 -0.17013 0.00068 0.00062 0.00068 -0.00025 -0.00025 -0.00025 0.01564 0.00229 0.00074 0.00229 ...
-0.17013 0.02229 -0.00031 -0.00042 -0.00031 0.00009 0.00016 0.00009 -0.00275 0.00031 -0.00005 0.00031 ...
0.00068 -0.00031 3.77676 -0.00610 -0.01398 -1.32328 0.00315 0.00875 0.00115 0.00418 0.00001 0.04699 ...
0.00062 -0.00042 -0.00610 3.76570 -0.00610 0.00319 -1.31730 0.00319 0.04678 -0.00192 0.00641 -0.00192 ...
0.00068 -0.00031 -0.01398 -0.00610 3.77676 0.00875 0.00315 -1.32328 0.00115 0.04699 0.00001 0.00418 ...
-0.00025 0.00009 -1.32328 0.00319 0.00875 0.46461 -0.00146 -0.00451 -0.00063 -0.00129 -0.00018 -0.01810 ...
-0.00025 0.00016 0.00315 -1.31730 0.00315 -0.00146 0.46183 -0.00146 -0.01776 0.00045 -0.00204 0.00045 ...
-0.00025 0.00009 0.00875 0.00319 -1.32328 -0.00451 -0.00146 0.46461 -0.00063 -0.01810 -0.00018 -0.00129 ...
0.01564 -0.00275 0.00115 0.04678 0.00115 -0.00063 -0.01776 -0.00063 0.03036 0.00167 0.00945 0.00167 ...
0.00229 0.00031 0.00418 -0.00192 0.04699 -0.00129 0.00045 -0.01810 0.00167 0.03074 -0.00231 -0.00231 ...
0.00074 -0.00005 0.00001 0.00641 0.00001 -0.00018 -0.00204 -0.00018 0.00945 -0.00231 0.10867 -0.00231 ...
0.00229 0.00031 0.04699 -0.00192 0.00418 -0.01810 0.00045 -0.00129 0.00167 -0.00231 -0.00231 0.03074 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 63.116E-13; max= 22.307E-10
reduced coordinates (array xred) for 54 atoms
0.000000000000 0.000000000000 -0.000000000000
0.083333333333 0.083333333333 0.125000000000
0.250000000000 0.250000000000 0.375000000000
0.000000000000 0.000000000000 0.500000000000
0.083333333333 0.083333333333 0.625000000000
0.250000000000 0.250000000000 0.875000000000
0.000000000000 0.333333333333 -0.000000000000
0.083333333333 0.416666666667 0.125000000000
0.250000000000 0.583333333333 0.375000000000
0.000000000000 0.333333333333 0.500000000000
0.083333333333 0.416666666667 0.625000000000
0.250000000000 0.583333333333 0.875000000000
0.000000000000 0.666666666667 -0.000000000000
0.083333333333 0.750000000000 0.125000000000
0.250000000000 0.916666666667 0.375000000000
0.000000000000 0.666666666667 0.500000000000
0.083333333333 0.750000000000 0.625000000000
0.250000000000 0.916666666667 0.875000000000
0.333333333333 0.000000000000 -0.000000000000
0.416666666667 0.083333333333 0.125000000000
0.583333333333 0.250000000000 0.375000000000
0.333333333333 0.000000000000 0.500000000000
0.416666666667 0.083333333333 0.625000000000
0.583333333333 0.250000000000 0.875000000000
0.333333333333 0.333333333333 -0.000000000000
0.416666666667 0.416666666667 0.125000000000
0.583333333333 0.583333333333 0.375000000000
0.333333333333 0.333333333333 0.500000000000
0.416666666667 0.416666666667 0.625000000000
0.583333333333 0.583333333333 0.875000000000
0.333333333333 0.666666666667 -0.000000000000
0.416666666667 0.750000000000 0.125000000000
0.583333333333 0.916666666667 0.375000000000
0.333333333333 0.666666666667 0.500000000000
0.416666666667 0.750000000000 0.625000000000
0.583333333333 0.916666666667 0.875000000000
0.666666666667 0.000000000000 -0.000000000000
0.750000000000 0.083333333333 0.125000000000
0.916666666667 0.250000000000 0.375000000000
0.666666666667 0.000000000000 0.500000000000
0.750000000000 0.083333333333 0.625000000000
0.916666666667 0.250000000000 0.875000000000
0.666666666667 0.333333333333 -0.000000000000
0.750000000000 0.416666666667 0.125000000000
0.916666666667 0.583333333333 0.375000000000
0.666666666667 0.333333333333 0.500000000000
0.750000000000 0.416666666667 0.625000000000
0.916666666667 0.583333333333 0.875000000000
0.666666666667 0.666666666667 -0.000000000000
0.750000000000 0.750000000000 0.125000000000
0.916666666667 0.916666666667 0.375000000000
0.666666666667 0.666666666667 0.500000000000
0.750000000000 0.750000000000 0.625000000000
0.916666666667 0.916666666667 0.875000000000
rms dE/dt= 2.2980E-02; max dE/dt= 2.9796E-02; dE/dt below (all hartree)
1 -0.000000000000 0.000000000000 0.000000000000
2 -0.027281582445 -0.027281582445 0.029796238914
3 0.027281582445 0.027281582445 -0.029796238914
4 -0.000000000000 0.000000000000 -0.000000000000
5 -0.027281582445 -0.027281582445 0.029796238914
6 0.027281582445 0.027281582445 -0.029796238914
7 0.000000000000 0.000000000000 0.000000000000
8 -0.027281582445 -0.027281582445 0.029796238914
9 0.027281582445 0.027281582445 -0.029796238914
10 0.000000000000 -0.000000000000 0.000000000000
11 -0.027281582445 -0.027281582445 0.029796238914
12 0.027281582445 0.027281582445 -0.029796238914
13 0.000000000000 -0.000000000000 0.000000000000
14 -0.027281582445 -0.027281582445 0.029796238914
15 0.027281582445 0.027281582445 -0.029796238914
16 0.000000000000 0.000000000000 -0.000000000000
17 -0.027281582445 -0.027281582445 0.029796238914
18 0.027281582445 0.027281582445 -0.029796238914
19 -0.000000000000 0.000000000000 -0.000000000000
20 -0.027281582445 -0.027281582445 0.029796238914
21 0.027281582445 0.027281582445 -0.029796238914
22 0.000000000000 0.000000000000 0.000000000000
23 -0.027281582445 -0.027281582445 0.029796238914
24 0.027281582445 0.027281582445 -0.029796238914
25 0.000000000000 -0.000000000000 0.000000000000
26 -0.027281582445 -0.027281582445 0.029796238914
27 0.027281582445 0.027281582445 -0.029796238914
28 0.000000000000 0.000000000000 0.000000000000
29 -0.027281582445 -0.027281582445 0.029796238914
30 0.027281582445 0.027281582445 -0.029796238914
31 0.000000000000 0.000000000000 -0.000000000000
32 -0.027281582445 -0.027281582445 0.029796238914
33 0.027281582445 0.027281582445 -0.029796238914
34 0.000000000000 0.000000000000 0.000000000000
35 -0.027281582445 -0.027281582445 0.029796238914
36 0.027281582445 0.027281582445 -0.029796238914
37 -0.000000000000 -0.000000000000 0.000000000000
38 -0.027281582445 -0.027281582445 0.029796238914
39 0.027281582445 0.027281582445 -0.029796238914
40 -0.000000000000 0.000000000000 -0.000000000000
41 -0.027281582445 -0.027281582445 0.029796238914
42 0.027281582445 0.027281582445 -0.029796238914
43 0.000000000000 -0.000000000000 0.000000000000
44 -0.027281582445 -0.027281582445 0.029796238914
45 0.027281582445 0.027281582445 -0.029796238914
46 0.000000000000 -0.000000000000 0.000000000000
47 -0.027281582445 -0.027281582445 0.029796238914
48 0.027281582445 0.027281582445 -0.029796238914
49 0.000000000000 -0.000000000000 -0.000000000000
50 -0.027281582445 -0.027281582445 0.029796238914
51 0.027281582445 0.027281582445 -0.029796238914
52 -0.000000000000 -0.000000000000 -0.000000000000
53 -0.027281582445 -0.027281582445 0.029796238914
54 0.027281582445 0.027281582445 -0.029796238914
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35925516152845 1.35925516152845 1.35925516152845
3 4.07776548458534 4.07776548458534 4.07776548458534
4 2.71851032305689 2.71851032305689 0.00000000000000
5 4.07776548458534 4.07776548458534 1.35925516152845
6 6.79627580764223 6.79627580764223 4.07776548458534
7 2.71851032305689 0.00000000000000 2.71851032305689
8 4.07776548458534 1.35925516152845 4.07776548458534
9 6.79627580764223 4.07776548458534 6.79627580764223
10 5.43702064611378 2.71851032305689 2.71851032305689
11 6.79627580764223 4.07776548458534 4.07776548458534
12 9.51478613069912 6.79627580764223 6.79627580764223
13 5.43702064611378 0.00000000000000 5.43702064611378
14 6.79627580764223 1.35925516152845 6.79627580764223
15 9.51478613069911 4.07776548458534 9.51478613069911
16 8.15553096917067 2.71851032305689 5.43702064611378
17 9.51478613069912 4.07776548458534 6.79627580764223
18 12.23329645375600 6.79627580764223 9.51478613069911
19 0.00000000000000 2.71851032305689 2.71851032305689
20 1.35925516152845 4.07776548458534 4.07776548458534
21 4.07776548458534 6.79627580764223 6.79627580764223
22 2.71851032305689 5.43702064611378 2.71851032305689
23 4.07776548458534 6.79627580764223 4.07776548458534
24 6.79627580764223 9.51478613069912 6.79627580764223
25 2.71851032305689 2.71851032305689 5.43702064611378
26 4.07776548458534 4.07776548458534 6.79627580764224
27 6.79627580764223 6.79627580764223 9.51478613069912
28 5.43702064611378 5.43702064611378 5.43702064611378
29 6.79627580764223 6.79627580764223 6.79627580764223
30 9.51478613069912 9.51478613069912 9.51478613069912
31 5.43702064611378 2.71851032305689 8.15553096917067
32 6.79627580764223 4.07776548458534 9.51478613069912
33 9.51478613069911 6.79627580764223 12.23329645375600
34 8.15553096917067 5.43702064611378 8.15553096917067
35 9.51478613069912 6.79627580764223 9.51478613069912
36 12.23329645375600 9.51478613069912 12.23329645375600
37 0.00000000000000 5.43702064611378 5.43702064611378
38 1.35925516152845 6.79627580764223 6.79627580764223
39 4.07776548458534 9.51478613069911 9.51478613069911
40 2.71851032305689 8.15553096917067 5.43702064611378
41 4.07776548458534 9.51478613069912 6.79627580764223
42 6.79627580764223 12.23329645375600 9.51478613069911
43 2.71851032305689 5.43702064611378 8.15553096917067
44 4.07776548458534 6.79627580764223 9.51478613069912
45 6.79627580764223 9.51478613069911 12.23329645375600
46 5.43702064611378 8.15553096917067 8.15553096917067
47 6.79627580764223 9.51478613069912 9.51478613069912
48 9.51478613069912 12.23329645375600 12.23329645375600
49 5.43702064611378 5.43702064611378 10.87404129222755
50 6.79627580764223 6.79627580764223 12.23329645375601
51 9.51478613069911 9.51478613069911 14.95180677681289
52 8.15553096917067 8.15553096917067 10.87404129222755
53 9.51478613069912 9.51478613069912 12.23329645375601
54 12.23329645375600 12.23329645375600 14.95180677681289
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00000000000000
2 -0.00145001201591 -0.00145001201591 0.00322019616440
3 0.00145001201591 0.00145001201591 -0.00322019616440
4 -0.00000000000000 -0.00000000000000 0.00000000000000
5 -0.00145001201591 -0.00145001201591 0.00322019616440
6 0.00145001201591 0.00145001201591 -0.00322019616440
7 -0.00000000000000 -0.00000000000000 0.00000000000000
8 -0.00145001201591 -0.00145001201591 0.00322019616440
9 0.00145001201591 0.00145001201591 -0.00322019616440
10 -0.00000000000000 -0.00000000000000 0.00000000000000
11 -0.00145001201591 -0.00145001201591 0.00322019616440
12 0.00145001201591 0.00145001201591 -0.00322019616440
13 -0.00000000000000 -0.00000000000000 0.00000000000000
14 -0.00145001201591 -0.00145001201591 0.00322019616440
15 0.00145001201591 0.00145001201591 -0.00322019616440
16 -0.00000000000000 -0.00000000000000 0.00000000000000
17 -0.00145001201591 -0.00145001201591 0.00322019616440
18 0.00145001201591 0.00145001201591 -0.00322019616440
19 -0.00000000000000 -0.00000000000000 0.00000000000000
20 -0.00145001201591 -0.00145001201591 0.00322019616440
21 0.00145001201591 0.00145001201591 -0.00322019616440
22 -0.00000000000000 -0.00000000000000 0.00000000000000
23 -0.00145001201591 -0.00145001201591 0.00322019616440
24 0.00145001201591 0.00145001201591 -0.00322019616440
25 -0.00000000000000 -0.00000000000000 0.00000000000000
26 -0.00145001201591 -0.00145001201591 0.00322019616440
27 0.00145001201591 0.00145001201591 -0.00322019616440
28 -0.00000000000000 -0.00000000000000 0.00000000000000
29 -0.00145001201591 -0.00145001201591 0.00322019616440
30 0.00145001201591 0.00145001201591 -0.00322019616440
31 -0.00000000000000 -0.00000000000000 0.00000000000000
32 -0.00145001201591 -0.00145001201591 0.00322019616440
33 0.00145001201591 0.00145001201591 -0.00322019616440
34 -0.00000000000000 -0.00000000000000 0.00000000000000
35 -0.00145001201591 -0.00145001201591 0.00322019616440
36 0.00145001201591 0.00145001201591 -0.00322019616440
37 -0.00000000000000 -0.00000000000000 0.00000000000000
38 -0.00145001201591 -0.00145001201591 0.00322019616440
39 0.00145001201591 0.00145001201591 -0.00322019616440
40 -0.00000000000000 -0.00000000000000 0.00000000000000
41 -0.00145001201591 -0.00145001201591 0.00322019616440
42 0.00145001201591 0.00145001201591 -0.00322019616440
43 -0.00000000000000 -0.00000000000000 0.00000000000000
44 -0.00145001201591 -0.00145001201591 0.00322019616440
45 0.00145001201591 0.00145001201591 -0.00322019616440
46 -0.00000000000000 -0.00000000000000 0.00000000000000
47 -0.00145001201591 -0.00145001201591 0.00322019616440
48 0.00145001201591 0.00145001201591 -0.00322019616440
49 -0.00000000000000 -0.00000000000000 0.00000000000000
50 -0.00145001201591 -0.00145001201591 0.00322019616440
51 0.00145001201591 0.00145001201591 -0.00322019616440
52 -0.00000000000000 -0.00000000000000 0.00000000000000
53 -0.00145001201591 -0.00145001201591 0.00322019616440
54 0.00145001201591 0.00145001201591 -0.00322019616440
frms,max,avg= 1.7996748E-03 3.2201962E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 0.00000000000000
2 -0.07456260951168 -0.07456260951168 0.16558913065693
3 0.07456260951168 0.07456260951168 -0.16558913065693
4 -0.00000000000000 -0.00000000000000 0.00000000000000
5 -0.07456260951168 -0.07456260951168 0.16558913065693
6 0.07456260951168 0.07456260951168 -0.16558913065693
7 -0.00000000000000 -0.00000000000000 0.00000000000000
8 -0.07456260951168 -0.07456260951168 0.16558913065693
9 0.07456260951168 0.07456260951168 -0.16558913065693
10 -0.00000000000000 -0.00000000000000 0.00000000000000
11 -0.07456260951168 -0.07456260951168 0.16558913065693
12 0.07456260951168 0.07456260951168 -0.16558913065693
13 -0.00000000000000 -0.00000000000000 0.00000000000000
14 -0.07456260951168 -0.07456260951168 0.16558913065693
15 0.07456260951168 0.07456260951168 -0.16558913065693
16 -0.00000000000000 -0.00000000000000 0.00000000000000
17 -0.07456260951168 -0.07456260951168 0.16558913065693
18 0.07456260951168 0.07456260951168 -0.16558913065693
19 -0.00000000000000 -0.00000000000000 0.00000000000000
20 -0.07456260951168 -0.07456260951168 0.16558913065693
21 0.07456260951168 0.07456260951168 -0.16558913065693
22 -0.00000000000000 -0.00000000000000 0.00000000000000
23 -0.07456260951168 -0.07456260951168 0.16558913065693
24 0.07456260951168 0.07456260951168 -0.16558913065693
25 -0.00000000000000 -0.00000000000000 0.00000000000000
26 -0.07456260951168 -0.07456260951168 0.16558913065693
27 0.07456260951168 0.07456260951168 -0.16558913065693
28 -0.00000000000000 -0.00000000000000 0.00000000000000
29 -0.07456260951168 -0.07456260951168 0.16558913065693
30 0.07456260951168 0.07456260951168 -0.16558913065693
31 -0.00000000000000 -0.00000000000000 0.00000000000000
32 -0.07456260951168 -0.07456260951168 0.16558913065693
33 0.07456260951168 0.07456260951168 -0.16558913065693
34 -0.00000000000000 -0.00000000000000 0.00000000000000
35 -0.07456260951168 -0.07456260951168 0.16558913065693
36 0.07456260951168 0.07456260951168 -0.16558913065693
37 -0.00000000000000 -0.00000000000000 0.00000000000000
38 -0.07456260951168 -0.07456260951168 0.16558913065693
39 0.07456260951168 0.07456260951168 -0.16558913065693
40 -0.00000000000000 -0.00000000000000 0.00000000000000
41 -0.07456260951168 -0.07456260951168 0.16558913065693
42 0.07456260951168 0.07456260951168 -0.16558913065693
43 -0.00000000000000 -0.00000000000000 0.00000000000000
44 -0.07456260951168 -0.07456260951168 0.16558913065693
45 0.07456260951168 0.07456260951168 -0.16558913065693
46 -0.00000000000000 -0.00000000000000 0.00000000000000
47 -0.07456260951168 -0.07456260951168 0.16558913065693
48 0.07456260951168 0.07456260951168 -0.16558913065693
49 -0.00000000000000 -0.00000000000000 0.00000000000000
50 -0.07456260951168 -0.07456260951168 0.16558913065693
51 0.07456260951168 0.07456260951168 -0.16558913065693
52 -0.00000000000000 -0.00000000000000 0.00000000000000
53 -0.07456260951168 -0.07456260951168 0.16558913065693
54 0.07456260951168 0.07456260951168 -0.16558913065693
frms,max,avg= 9.2542994E-02 1.6558913E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.274480000000 10.274480000000 10.274480000000 bohr
= 5.437020646114 5.437020646114 5.437020646114 angstroms
Fermi (or HOMO) energy (hartree) = 0.42274 Average Vxc (hartree)= -0.42697
Magnetization (Bohr magneton)= 2.80003409E+01
Total spin up = 2.48000170E+02 Total spin down = 2.19999830E+02
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband=256, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-1.23090 -1.23089 -1.22915 -1.22915 -1.22913 -1.22913 -1.22901 -1.22900
-1.22880 -1.22879 -1.22879 -1.22878 -1.22832 -1.22829 -1.22786 -1.22785
-1.22784 -1.22784 -0.50731 -0.50727 -0.50413 -0.50413 -0.50410 -0.50410
-0.50383 -0.50382 -0.50317 -0.50316 -0.50315 -0.50314 -0.50188 -0.50188
-0.50187 -0.50186 -0.48817 -0.48817 -0.48815 -0.48815 -0.48585 -0.48583
-0.47261 -0.47261 -0.47260 -0.47260 -0.47230 -0.47227 -0.46305 -0.46304
-0.45959 -0.45959 -0.45956 -0.45956 -0.43653 -0.43651 -0.33021 -0.33020
-0.33020 -0.33020 -0.32232 -0.32230 -0.32230 -0.32230 -0.32228 -0.32228
-0.32041 -0.32041 -0.32040 -0.32040 -0.31927 -0.31926 -0.31231 -0.31230
-0.30938 -0.30938 -0.30936 -0.30936 -0.30852 -0.30851 -0.30759 -0.30759
-0.30473 -0.30471 -0.29534 -0.29534 -0.29534 -0.29534 -0.29006 -0.29006
-0.28804 -0.28804 -0.28802 -0.28802 -0.27084 -0.27084 -0.27084 -0.27083
-0.26386 -0.26385 -0.26267 -0.26267 -0.26266 -0.26266 -0.26175 -0.26175
-0.26174 -0.26174 -0.25685 -0.25682 0.11469 0.11469 0.11469 0.11470
0.12782 0.12784 0.13582 0.13584 0.13784 0.13785 0.14384 0.14385
0.14496 0.14496 0.14497 0.14497 0.14850 0.14850 0.14850 0.14851
0.15010 0.15011 0.15683 0.15683 0.15684 0.15684 0.16011 0.16012
0.16032 0.16032 0.16032 0.16032 0.16260 0.16260 0.16261 0.16261
0.16563 0.16563 0.16679 0.16680 0.16680 0.16680 0.17102 0.17102
0.17103 0.17103 0.18011 0.18014 0.18470 0.18471 0.19360 0.19360
0.19361 0.19361 0.19882 0.19882 0.20691 0.20691 0.20692 0.20692
0.20743 0.20744 0.20744 0.20744 0.21697 0.21697 0.21697 0.21697
0.21846 0.21846 0.21912 0.21913 0.22215 0.22215 0.22215 0.22215
0.22669 0.22670 0.22670 0.22670 0.24259 0.24259 0.24261 0.24261
0.24326 0.24326 0.24328 0.24328 0.24415 0.24416 0.24799 0.24800
0.24817 0.24818 0.25359 0.25360 0.25455 0.25456 0.25533 0.25535
0.25640 0.25640 0.25642 0.25642 0.26399 0.26399 0.26399 0.26399
0.39608 0.39608 0.39609 0.39609 0.40248 0.40248 0.40248 0.40248
0.40348 0.40348 0.40809 0.40809 0.40809 0.40809 0.41267 0.41268
0.41317 0.41317 0.41363 0.41363 0.41673 0.41673 0.41673 0.41673
0.41922 0.41922 0.41922 0.41922 0.42258 0.42258 0.42258 0.42258
0.42291 0.42291 0.42291 0.42291 0.42645 0.42645 0.42813 0.42814
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.99999 0.99999 0.99999 0.99999
0.99913 0.99913 0.99913 0.99913 0.58252 0.58250 0.58220 0.58212
0.41862 0.41860 0.41794 0.41793 0.00060 0.00060 0.00002 0.00002
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband=256, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-1.20079 -1.20078 -1.19891 -1.19891 -1.19888 -1.19888 -1.19876 -1.19875
-1.19853 -1.19853 -1.19852 -1.19852 -1.19801 -1.19799 -1.19753 -1.19753
-1.19752 -1.19751 -0.50387 -0.50384 -0.50096 -0.50096 -0.50093 -0.50093
-0.50043 -0.50042 -0.50005 -0.50005 -0.50003 -0.50002 -0.49882 -0.49882
-0.49881 -0.49881 -0.48596 -0.48596 -0.48595 -0.48594 -0.48416 -0.48414
-0.47122 -0.47120 -0.47117 -0.47117 -0.47116 -0.47115 -0.46273 -0.46272
-0.45926 -0.45926 -0.45923 -0.45923 -0.43702 -0.43700 -0.30921 -0.30921
-0.30921 -0.30921 -0.30057 -0.30057 -0.30055 -0.30055 -0.29970 -0.29968
-0.29845 -0.29845 -0.29844 -0.29844 -0.29646 -0.29645 -0.29044 -0.29043
-0.28924 -0.28924 -0.28923 -0.28923 -0.28774 -0.28774 -0.28575 -0.28573
-0.28496 -0.28495 -0.27619 -0.27619 -0.27619 -0.27619 -0.27082 -0.27082
-0.26938 -0.26938 -0.26937 -0.26937 -0.25230 -0.25229 -0.25229 -0.25228
-0.24592 -0.24591 -0.24363 -0.24363 -0.24362 -0.24362 -0.24332 -0.24332
-0.24332 -0.24331 -0.23915 -0.23913 0.11822 0.11822 0.11823 0.11823
0.13181 0.13183 0.13910 0.13912 0.14093 0.14094 0.14726 0.14727
0.14894 0.14894 0.14895 0.14895 0.15209 0.15209 0.15209 0.15209
0.15399 0.15399 0.16128 0.16128 0.16129 0.16129 0.16343 0.16344
0.16344 0.16344 0.16365 0.16366 0.16676 0.16676 0.16677 0.16677
0.16897 0.16897 0.16950 0.16950 0.16950 0.16950 0.17695 0.17695
0.17697 0.17697 0.18415 0.18418 0.18821 0.18823 0.19714 0.19714
0.19716 0.19716 0.20290 0.20291 0.21007 0.21007 0.21007 0.21007
0.21079 0.21079 0.21080 0.21080 0.22090 0.22091 0.22091 0.22091
0.22368 0.22369 0.22384 0.22385 0.22736 0.22737 0.22737 0.22737
0.23055 0.23055 0.23055 0.23056 0.24443 0.24443 0.24444 0.24444
0.24786 0.24786 0.24787 0.24787 0.24928 0.24929 0.25185 0.25185
0.25330 0.25331 0.25614 0.25615 0.25915 0.25917 0.25961 0.25961
0.25962 0.25962 0.26173 0.26174 0.26709 0.26709 0.26709 0.26709
0.41780 0.41781 0.41781 0.41781 0.42824 0.42824 0.42989 0.42989
0.42989 0.42989 0.43822 0.43822 0.43958 0.43958 0.43958 0.43958
0.44466 0.44466 0.44543 0.44543 0.44735 0.44735 0.44735 0.44735
0.45095 0.45095 0.45095 0.45095 0.45129 0.45129 0.45129 0.45129
0.45254 0.45254 0.45254 0.45254 0.45343 0.45344 0.45666 0.45667
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.99995 0.99995 0.99995 0.99995 0.00002 0.00002 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
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.99906325675374E+02
hartree : 2.32591156490598E+02
xc : -2.36009060288403E+02
Ewald energy : -1.38108095061849E+03
psp_core : 9.32917065406436E+01
local_psp : -8.90997956249761E+02
spherical_terms : 1.83059224969140E+02
internal : -1.49923955348090E+03
'-kT*entropy' : -2.73935004772219E-03
total_energy : -1.49924229283095E+03
total_energy_eV : -4.07964575293694E+04
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.20921099309518E+01
Ewald energy : -1.38108095061849E+03
psp_core : 9.32917065406436E+01
xc_dc : -1.61452920711542E+02
spherical_terms : 2.09471946596381E+00
internal : -1.49923955525438E+03
'-kT*entropy' : -2.73935004772219E-03
total_energy_dc : -1.49924229460442E+03
total_energy_dc_eV : -4.07964575776282E+04
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.85137915E-03 sigma(3 2)= -2.85493056E-05
sigma(2 2)= 8.85137915E-03 sigma(3 1)= -2.85493056E-05
sigma(3 3)= 8.78426166E-03 sigma(2 1)= -5.28271761E-05
-Cartesian components of stress tensor (GPa) [Pressure= -2.5976E+02 GPa]
- sigma(1 1)= 2.60416522E+02 sigma(3 2)= -8.39949428E-01
- sigma(2 2)= 2.60416522E+02 sigma(3 1)= -8.39949428E-01
- sigma(3 3)= 2.58441857E+02 sigma(2 1)= -1.55422892E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0274480000E+01 1.0274480000E+01 1.0274480000E+01 Bohr
amu 2.38028900E+02 1.59994000E+01
bandpp 32
chkprim 0
chksymbreak 0
densfor_pred 6
diemac 1.00000000E+01
ecut 6.00000000E+00 Hartree
etotal -1.4992422946E+03
fcart -3.7019437416E-20 -2.3360577444E-20 5.6242317231E-20
-1.4500120159E-03 -1.4500120159E-03 3.2201961644E-03
1.4500120159E-03 1.4500120159E-03 -3.2201961644E-03
-3.6579754916E-20 -2.3360577444E-20 5.5875915147E-20
-1.4500120159E-03 -1.4500120159E-03 3.2201961644E-03
1.4500120159E-03 1.4500120159E-03 -3.2201961644E-03
-3.6032094838E-20 -2.4278525700E-20 5.6012205625E-20
-1.4500120159E-03 -1.4500120159E-03 3.2201961644E-03
1.4500120159E-03 1.4500120159E-03 -3.2201961644E-03
-3.5543558727E-20 -2.4767061811E-20 5.6403034514E-20
-1.4500120159E-03 -1.4500120159E-03 3.2201961644E-03
1.4500120159E-03 1.4500120159E-03 -3.2201961644E-03
-3.5651536305E-20 -2.4581917722E-20 5.6217890425E-20
-1.4500120159E-03 -1.4500120159E-03 3.2201961644E-03
1.4500120159E-03 1.4500120159E-03 -3.2201961644E-03
-3.5871377555E-20 -2.4215515639E-20 5.5753781120E-20
-1.4500120159E-03 -1.4500120159E-03 3.2201961644E-03
1.4500120159E-03 1.4500120159E-03 -3.2201961644E-03
-3.6680604964E-20 -2.3266013047E-20 5.6269886862E-20
-1.4500120159E-03 -1.4500120159E-03 3.2201961644E-03
1.4500120159E-03 1.4500120159E-03 -3.2201961644E-03
-3.6778312186E-20 -2.3461427492E-20 5.5585936306E-20
-1.4500120159E-03 -1.4500120159E-03 3.2201961644E-03
1.4500120159E-03 1.4500120159E-03 -3.2201961644E-03
-3.5969084777E-20 -2.4264369250E-20 5.6071329592E-20
-1.4500120159E-03 -1.4500120159E-03 3.2201961644E-03
1.4500120159E-03 1.4500120159E-03 -3.2201961644E-03
-3.5553829083E-20 -2.4679624944E-20 5.5631647092E-20
-1.4500120159E-03 -1.4500120159E-03 3.2201961644E-03
1.4500120159E-03 1.4500120159E-03 -3.2201961644E-03
-3.5822523944E-20 -2.3971247583E-20 5.5704927509E-20
-1.4500120159E-03 -1.4500120159E-03 3.2201961644E-03
1.4500120159E-03 1.4500120159E-03 -3.2201961644E-03
-3.6274419847E-20 -2.4032314597E-20 5.6156823411E-20
-1.4500120159E-03 -1.4500120159E-03 3.2201961644E-03
1.4500120159E-03 1.4500120159E-03 -3.2201961644E-03
-3.6482047694E-20 -2.3751406333E-20 5.6657572925E-20
-1.4500120159E-03 -1.4500120159E-03 3.2201961644E-03
1.4500120159E-03 1.4500120159E-03 -3.2201961644E-03
-3.6494261097E-20 -2.3665912514E-20 5.6181250217E-20
-1.4500120159E-03 -1.4500120159E-03 3.2201961644E-03
1.4500120159E-03 1.4500120159E-03 -3.2201961644E-03
-3.5993511583E-20 -2.4239942444E-20 5.6266744036E-20
-1.4500120159E-03 -1.4500120159E-03 3.2201961644E-03
1.4500120159E-03 1.4500120159E-03 -3.2201961644E-03
-3.5981298180E-20 -2.4325436264E-20 5.6254530634E-20
-1.4500120159E-03 -1.4500120159E-03 3.2201961644E-03
1.4500120159E-03 1.4500120159E-03 -3.2201961644E-03
-3.5402390588E-20 -2.4532849013E-20 5.5929543356E-20
-1.4500120159E-03 -1.4500120159E-03 3.2201961644E-03
1.4500120159E-03 1.4500120159E-03 -3.2201961644E-03
-3.5951993713E-20 -2.4203087138E-20 5.6381439259E-20
-1.4500120159E-03 -1.4500120159E-03 3.2201961644E-03
1.4500120159E-03 1.4500120159E-03 -3.2201961644E-03
- fftalg 512
- gpu_option 2
-invol_blk_sliced 0
istwfk 1
ixc 11
kpt 5.00000000E-01 5.00000000E-01 5.00000000E-01
kptopt 0
maxnsym ***
P mkmem 1
natom 54
nband 256
ngfft 50 50 36
ngfftdg 64 64 45
nkpt 1
nblock_lobpcg 4
nline 6
- npband 2
nspden 2
nsppol 2
nsym 72
ntypat 2
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.999994 0.999994 0.999994 0.999994
0.999129 0.999129 0.999128 0.999128 0.582522 0.582501
0.582199 0.582118 0.418622 0.418603 0.417943 0.417927
0.000604 0.000602 0.000021 0.000021
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999949 0.999949 0.999948 0.999948 0.000017 0.000017
0.000001 0.000001 0.000001 0.000001 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occopt 3
paral_kgb 1
pawecutdg 1.00000000E+01 Hartree
prtden 0
prteig 0
prtwf 0
rprim 0.0000000000E+00 1.5000000000E+00 1.5000000000E+00
1.5000000000E+00 0.0000000000E+00 1.5000000000E+00
1.0000000000E+00 1.0000000000E+00 0.0000000000E+00
spinat 0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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6.6666666667E-01 6.6666666667E-01 -2.0962985922E-17
7.5000000000E-01 7.5000000000E-01 1.2500000000E-01
9.1666666667E-01 9.1666666667E-01 3.7500000000E-01
6.6666666667E-01 6.6666666667E-01 5.0000000000E-01
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9.1666666667E-01 9.1666666667E-01 8.7500000000E-01
znucl 92.00000 8.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Specification of an extensible and portable file format for electronic structure and crystallographic data
- X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M. Marques, V. Olevano, Y. Pouillon, M.J. Verstraete,
- Comput. Material Science 43, 1056 (2008).
- Comment: to be cited in case the ETSF_IO file format is used, i.e. iomode=3.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2008
-
- [2] 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.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [3] 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 LOBPCG algorithm is used (wfoptalg=4/14/114).
- Strong suggestion to cite this paper in your publications.
- This paper is also available at http://www.arxiv.org/abs/0707.3405
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008
-
- [4] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [5] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [6] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
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