large SCF iteration time: wrong paralellism parameters?

[Artem]

Hello Everybody!

I'm trying to understand why my calculations are so prohibitively slow: 1 SCF iteration takes time to over in hours(!!!).
The task is running on 8-processor node, so initially I have used autoparal=1 switched on, however it did help. My system
is small molecule semiconductor with precisely enough determined unit cell dimensiones and fractionaly coordinates. Albeit,
the input does not look like require somethin special a/o sophisticated, I've failed to spot a problem.
Could anybody give me a hint?
Posting here *.in and *.log -files.

Thank you a lot!

Artem

[Artem]

There is some update on my recent post: overnight run afforded 5 SCF iterations, each took from 2-4 hrs.

---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 120 144 72
ecut(hartree)= 30.000 => boxcut(ratio)= 1.93937

ITER STEP NUMBER 1
vtorho : nnsclo_now=2, note that nnsclo,dbl_nnsclo,istep=0 0 1
You should try to get npband*bandpp= 187
For information matrix size is 23207
You should try to get npband*bandpp= 187
For information matrix size is 23207
Total charge density [el/Bohr^3]
Maximum= 7.0619E-01 at reduced coord. 0.1000 0.3542 0.0694
Minimum= 9.4752E-04 at reduced coord. 0.9167 0.2639 0.0139
Integrated= 3.5200E+02
Computing residual forces using atomic densities taken from pseudos
ETOT 1 -784.93628822884 -7.849E+02 4.731E-02 9.820E+04 5.831E-02 5.831E-02
scprqt: <Vxc>= -2.9298416E-01 hartree

Simple mixing update:
residual square of the potential : 5133.81532302710
scfcv: previous iteration took 04:28:25

ITER STEP NUMBER 2
vtorho : nnsclo_now=2, note that nnsclo,dbl_nnsclo,istep=0 0 2
You should try to get npband*bandpp= 187
For information matrix size is 23207
You should try to get npband*bandpp= 187
For information matrix size is 23207
Total charge density [el/Bohr^3]
Maximum= 1.0772E+00 at reduced coord. 0.5250 0.4444 0.0139
Minimum= 5.8361E-04 at reduced coord. 0.9083 0.2569 0.0139
Integrated= 3.5200E+02
Computing residual forces using atomic densities taken from pseudos
ETOT 2 -801.70546693136 -1.677E+01 1.667E-03 8.875E+03 8.716E-02 3.699E-02
scprqt: <Vxc>= -2.9415491E-01 hartree

Pulay update with 1 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.596 0.404
scfcv: previous iteration took 04:12:56

ITER STEP NUMBER 3
vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 3
You should try to get npband*bandpp= 187
For information matrix size is 23207
Total charge density [el/Bohr^3]
Maximum= 9.7525E-01 at reduced coord. 0.5250 0.4444 0.0139
Minimum= 5.7451E-04 at reduced coord. 0.9083 0.2569 0.0139
Integrated= 3.5200E+02
Computing residual forces using atomic densities taken from pseudos
ETOT 3 -803.38493624133 -1.679E+00 1.614E-03 7.399E+02 4.884E-02 1.395E-02
scprqt: <Vxc>= -2.9369712E-01 hartree

Pulay update with 2 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.05 -0.139 0.897E-01
scfcv: previous iteration took 02:24:59

ITER STEP NUMBER 4
vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 4
You should try to get npband*bandpp= 187
For information matrix size is 23207
Total charge density [el/Bohr^3]
Maximum= 9.4423E-01 at reduced coord. 0.5250 0.4444 0.0139
Minimum= 5.6409E-04 at reduced coord. 0.9083 0.2639 0.0139
Integrated= 3.5200E+02
Computing residual forces using atomic densities taken from pseudos
ETOT 4 -803.54951945341 -1.646E-01 8.921E-05 2.413E+02 2.565E-02 1.388E-02
scprqt: <Vxc>= -2.9423160E-01 hartree

Pulay update with 3 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.662 0.519 -0.190 0.903E-02
scfcv: previous iteration took 02:23:58

ITER STEP NUMBER 5
vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 5
You should try to get npband*bandpp= 187
For information matrix size is 23207

I want to stick to ABINIT code for use it frequently, but with that speed it is amost impossible.
I'm puzzled. Please help me anyone knows what is going on.

Thanx a lot!
Artem

[Boris]

Hi,

From what I understand you're running a 84 atom molecule on 8 cpus, this is going to be hard, though I agree 5 hours is a "little" too long...

One advice regarding parallelisation: never trust autoparal. It set npfft 4 although the new minimization algorithm in abinit doesn't work when npfft is larger than 1.
You have 2 kpts, 187 bands. Below is the parameters I would use for parallelisation:
npkpt 1
npfft 1
npband 8
bandpp 24

I would then increase nbands to 192, so that 8*24=192.

[Artem]

Dear Boris,

Thank you very much for your reply. I gave a try to subsitute autoparal=1 with manual setting and increased number
of empty bands instead of default 5% of total VB by recomended 192 to keept it even, but it yielded worse results:

BINIT 8.6.1

Give name for formatted input file:
aba1206171ht.cell.in
Give name for formatted output file:
aba1206171ht.cell.out
Give root name for generic input files:
aba1206171ht.cell_i
Give root name for generic output files:
aba1206171ht.cell_o
Give root name for generic temporary files:
/scratch/sgg/malta.181753.0/aba1206171ht.cell_tmp

--- !COMMENT
src_file: isfile.F90
src_line: 109
message: |
Output file aba1206171ht.cell.out
already exists.
...


--- !COMMENT
src_file: isfile.F90
src_line: 133
message: |
Renaming old aba1206171ht.cell.out to aba1206171ht.cell.out0002
...


.Version 8.6.1 of ABINIT
.(MPI version, prepared for a x86_64_linux_intel15.0 computer)

.Copyright (C) 1998-2017 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 ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .

.Starting date : Thu 25 Oct 2018.
- ( at 17h20 )


++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

=== Build Information ===
Version : 8.6.1
Build target : x86_64_linux_intel15.0
Build date : 20171123

=== Compiler Suite ===
C compiler : gnu4.8
C++ compiler : gnu4.8
Fortran compiler : intel15.0
CFLAGS : -O3 -m64
CXXFLAGS : -O3 -m64
FCFLAGS : -O3 -m64
FC_LDFLAGS : -static-intel -static-libgcc

=== Optimizations ===
Debug level : basic
Optimization level : standard
Architecture : intel_xeon

=== Multicore ===
Parallel build : yes
Parallel I/O : auto
openMP support : no
GPU support : no

=== Connectors / Fallbacks ===
Connectors on : yes
Fallbacks on : yes
DFT flavor : none
FFT flavor : fftw3
LINALG flavor : mkl
MATH flavor : none
TIMER flavor : abinit
TRIO flavor : none

=== Experimental features ===
Bindings : @enable_bindings@
Exports : no
GW double-precision : no

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Default optimizations:
--- None ---


++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CPP options activated during the build:

CC_GNU CXX_GNU FC_INTEL

HAVE_FC_ALLOCATABLE_DT... HAVE_FC_ASYNC HAVE_FC_COMMAND_ARGUMENT

HAVE_FC_COMMAND_LINE HAVE_FC_CONTIGUOUS HAVE_FC_CPUTIME

HAVE_FC_ETIME HAVE_FC_EXIT HAVE_FC_FLUSH

HAVE_FC_GAMMA HAVE_FC_GETENV HAVE_FC_GETPID

HAVE_FC_IEEE_EXCEPTIONS HAVE_FC_IOMSG HAVE_FC_ISO_C_BINDING

HAVE_FC_ISO_FORTRAN_2008 HAVE_FC_LONG_LINES HAVE_FC_MOVE_ALLOC

HAVE_FC_PRIVATE HAVE_FC_PROTECTED HAVE_FC_STREAM_IO

HAVE_FC_SYSTEM HAVE_FFT HAVE_FFT_FFTW3

HAVE_FFT_MPI HAVE_FFT_SERIAL HAVE_LIBPAW_ABINIT

HAVE_LIBTETRA_ABINIT HAVE_LINALG HAVE_LINALG_SERIAL

HAVE_MPI HAVE_MPI2 HAVE_MPI_IALLREDUCE

HAVE_MPI_IALLTOALL HAVE_MPI_IALLTOALLV HAVE_MPI_INTEGER16

HAVE_MPI_IO HAVE_MPI_TYPE_CREATE_S... HAVE_NUMPY

HAVE_OS_LINUX HAVE_TIMER_ABINIT USE_MACROAVE

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

- input file -> aba1206171ht.cell.in
- output file -> aba1206171ht.cell.out
- root for input files -> aba1206171ht.cell_i
- root for output files -> aba1206171ht.cell_o

-instrng: 42 lines of input have been read from file aba1206171ht.cell.in


Please give name of formatted atomic psp file
iofn2 : for atom type 1, psp file is H.psp8

Please give name of formatted atomic psp file
iofn2 : for atom type 2, psp file is C.psp8

Please give name of formatted atomic psp file
iofn2 : for atom type 3, psp file is N.psp8

Please give name of formatted atomic psp file
iofn2 : for atom type 4, psp file is I.psp8

Please give name of formatted atomic psp file
iofn2 : for atom type 5, psp file is Bi.psp8
read the values zionpsp= 1.0 , pspcod= 8 , lmax= 1
read the values zionpsp= 4.0 , pspcod= 8 , lmax= 1
read the values zionpsp= 5.0 , pspcod= 8 , lmax= 1
read the values zionpsp= 7.0 , pspcod= 8 , lmax= 2
read the values zionpsp= 15.0 , pspcod= 8 , lmax= 2

inpspheads: deduce mpsang = 3, n1xccc = 2501.
invars1 : treat image number: 1

symlatt : the Bravais lattice is oP (primitive orthorhombic)
xred is defined in input file
ingeo : takes atomic coordinates from input array xred
Describe the different generators (index,symrel,tnons,symafm)
1 1 0 0 0 1 0 0 0 1 0.00E+00 0.00E+00 0.00E+00 1
2 -1 0 0 0 -1 0 0 0 1 5.00E-01 5.00E-01 5.00E-01 1
3 -1 0 0 0 1 0 0 0 -1 0.00E+00 0.00E+00 5.00E-01 1
4 1 0 0 0 -1 0 0 0 -1 5.00E-01 5.00E-01 0.00E+00 1
the choosen orientation corresponds to: abc; the proper one

symlatt : the Bravais lattice is oP (primitive orthorhombic)

symlatt : the Bravais lattice is oP (primitive orthorhombic)
symspgr: 56 or 60
symspgr : spgroup= 60 Pb c n (=D2h^14)
ingeo : angdeg(1:3)= 90.00000000 90.00000000 90.00000000
chkneu : initialized the occupation numbers for occopt= 1, spin-unpolarized or antiferromagnetic case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
npfft, npband, npspinor and npkpt: 1 1 1 8

--- !WARNING
src_file: distrb2.F90
src_line: 107
message: |
nproc_kpt=8 >= nkpt=2* nsppol=1
The number of processors is larger than nkpt*nsppol. This is a waste.
...

mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt
mpi_setup: With nkpt_me=1 and mkmem = 2, ground state wf handled in core.
Resetting mkmem to nkpt_me to save memory space.
mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt
mpi_setup: With nkpt_me=1 and mkqmem = 2, ground state wf handled in core.
Resetting mkqmem to nkpt_me to save memory space.
mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt
mpi_setup: With nkpt_me=1 and mk1mem = 2, ground state wf handled in core.
Resetting mk1mem to nkpt_me to save memory space.

--- !WARNING
src_file: mpi_setup.F90
src_line: 659
message: |
Your number of spins*k-points (=2) will not distribute correctly
with the current number of processors (=8).
You will leave some empty.
YOU ARE STRONGLY ADVICED TO ACTIVATE AUTOMATIC PARALLELIZATION!
PUT "AUTOPARAL=1" IN THE INPUT FILE.
...

For input ecut= 3.307500E+01 best grid ngfft= 120 144 72
max ecut= 2.820875E+01

==== FFT mesh ====
FFT mesh divisions ........................ 120 144 72
Augmented FFT divisions ................... 121 145 72
FFT algorithm ............................. 312
FFT cache size ............................ 16
getmpw: optimal value of mpw= 92837

Symmetries : space group Pb c n (# 60); Bravais oP (primitive ortho.)

getdim_nloc : deduce lmnmax = 18, lnmax = 6,
lmnmaxso= 18, lnmaxso= 6.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 144 mpssoang = 3 mqgrid = 7797
natom = 84 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 5
occopt = 1 xclevel = 2
- mband = 192 mffmem = 1 mkmem = 1
mpw = 92837 nfft = 1244160 nkpt = 2
================================================================================
P This job should need less than 692.890 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 543.969 Mbytes ; DEN or POT disk file : 9.494 Mbytes.
================================================================================

Biggest array : cg(disk), with 271.9854 MBytes.
memana : allocated an array of 271.985 Mbytes, for testing purposes.
memana: allocated 692.890Mbytes, for testing purposes.
The job will continue.
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
accuracy 2
acell 2.3192419856E+01 3.0114486681E+01 1.4624401570E+01 Bohr
amu 1.00794000E+00 1.20110000E+01 1.40067400E+01
1.26904470E+02 2.08980370E+02
bandpp 24
boxcutmin 1.80000000E+00
dilatmx 1.05000000E+00
ecut 3.00000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
- fftalg 312
ionmov 2
ixc 11
kpt 2.50000000E-01 2.50000000E-01 1.25000000E-01
2.50000000E-01 2.50000000E-01 3.75000000E-01
kptrlatt 2 0 0 0 2 0 0 0 4
kptrlen 4.63848397E+01
P mkmem 1
natom 84
nband 192
ngfft 120 144 72
nkpt 2
- npband 8
nsym 8
ntypat 5
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 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
optcell 1
optforces 1
pawecutdg 3.00000000E+01 Hartree
prtden 0
prtebands 2
prteig 0
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 60
symrel 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
-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
tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000
tolmxf 5.00000000E-04
tolvrs 1.00000000E-05
typat 5 4 4 3 1 2 1 2 2 1 2 1 5 4 4 3 1 2 1 2
2 1 2 1 4 4 3 1 2 1 2 2 1 4 4 3 1 2 1 2
2 1 5 4 4 3 1 2 1 2 2 1 2 1 5 4 4 3 1 2
1 2 2 1 2 1 4 4 3 1 2 1 2 2 1 4 4 3 1 2
1 2 2 1
wtk 0.50000 0.50000
xangst 6.1364500000E+00 6.7791318600E+00 5.8041750000E+00
7.8067916900E+00 6.6739549200E+00 3.1984873700E+00
8.1762059800E+00 4.9050700200E+00 6.9634622200E+00
1.1281249680E+01 5.7863252900E+00 5.3599621400E+00
1.0396373590E+01 5.4261739500E+00 5.0062944100E+00
1.1632254620E+01 9.4834540900E+00 5.5131923600E+00
1.1145020490E+01 1.0436420910E+01 5.3057898400E+00
1.1629800040E+01 7.1201601200E+00 5.5162879200E+00
0.0000000000E+00 5.0102469600E+00 5.8041750000E+00
0.0000000000E+00 3.9250121700E+00 5.8041750000E+00
1.0960926990E+01 8.3041974900E+00 5.2113752600E+00
9.9717312500E+00 8.3026039000E+00 4.7586496100E+00
0.0000000000E+00 1.1888181400E+00 1.9347250000E+00
1.0602558310E+01 1.2939950800E+00 7.0679373700E+00
1.0233144020E+01 3.0628799800E+00 3.0940122200E+00
7.1281003200E+00 2.1816247100E+00 1.4905121400E+00
8.0129764100E+00 2.5417760500E+00 1.1368444100E+00
6.7770953800E+00 1.4420395910E+01 1.6437423600E+00
7.2643295100E+00 1.3467429090E+01 1.4363398400E+00
6.7795499600E+00 8.4778988000E-01 1.6468379200E+00
6.1364500000E+00 2.9577030400E+00 1.9347250000E+00
6.1364500000E+00 4.0429378300E+00 1.9347250000E+00
7.4484230100E+00 1.5599652510E+01 1.3419252600E+00
8.4376187500E+00 1.5601246100E+01 8.8919961000E-01
4.4661083100E+00 6.6739549200E+00 6.7096263000E-01
4.0966940200E+00 4.9050700200E+00 4.6448877800E+00
9.9165032000E-01 5.7863252900E+00 6.2483878600E+00
1.8765264100E+00 5.4261739500E+00 6.6020555900E+00
6.4064538000E-01 9.4834540900E+00 6.0951576400E+00
1.1278795100E+00 1.0436420910E+01 6.3025601600E+00
6.4309996000E-01 7.1201601200E+00 6.0920620800E+00
1.3119730100E+00 8.3041974900E+00 6.3969747400E+00
2.3011687500E+00 8.3026039000E+00 6.8497003900E+00
1.6703416900E+00 1.2939950800E+00 4.5404126300E+00
2.0397559800E+00 3.0628799800E+00 7.7543778000E-01
5.1447996800E+00 2.1816247100E+00 2.3789378600E+00
4.2599235900E+00 2.5417760500E+00 2.7326055900E+00
5.4958046200E+00 1.4420395910E+01 2.2257076400E+00
5.0085704900E+00 1.3467429090E+01 2.4331101600E+00
5.4933500400E+00 8.4778988000E-01 2.2226120800E+00
4.8244769900E+00 1.5599652510E+01 2.5275247400E+00
3.8352812500E+00 1.5601246100E+01 2.9802503900E+00
6.1364500000E+00 9.1567681400E+00 1.9347250000E+00
4.4661083100E+00 9.2619450800E+00 4.5404126300E+00
4.0966940200E+00 1.1030829980E+01 7.7543778000E-01
9.9165032000E-01 1.0149574710E+01 2.3789378600E+00
1.8765264100E+00 1.0509726050E+01 2.7326055900E+00
6.4064538000E-01 6.4524459100E+00 2.2257076400E+00
1.1278795100E+00 5.4994790900E+00 2.4331101600E+00
6.4309996000E-01 8.8157398800E+00 2.2226120800E+00
0.0000000000E+00 1.0925653040E+01 1.9347250000E+00
0.0000000000E+00 1.2010887830E+01 1.9347250000E+00
1.3119730100E+00 7.6317025100E+00 2.5275247400E+00
2.3011687500E+00 7.6332961000E+00 2.9802503900E+00
0.0000000000E+00 1.4747081860E+01 5.8041750000E+00
1.6703416900E+00 1.4641904920E+01 6.7096263000E-01
2.0397559800E+00 1.2873020020E+01 4.6448877800E+00
5.1447996800E+00 1.3754275290E+01 6.2483878600E+00
4.2599235900E+00 1.3394123950E+01 6.6020555900E+00
5.4958046200E+00 1.5155040900E+00 6.0951576400E+00
5.0085704900E+00 2.4684709100E+00 6.3025601600E+00
5.4933500400E+00 1.5088110120E+01 6.0920620800E+00
6.1364500000E+00 1.2978196960E+01 5.8041750000E+00
6.1364500000E+00 1.1892962170E+01 5.8041750000E+00
4.8244769900E+00 3.3624749000E-01 6.3969747400E+00
3.8352812500E+00 3.3465390000E-01 6.8497003900E+00
7.8067916900E+00 9.2619450800E+00 7.0679373700E+00
8.1762059800E+00 1.1030829980E+01 3.0940122200E+00
1.1281249680E+01 1.0149574710E+01 1.4905121400E+00
1.0396373590E+01 1.0509726050E+01 1.1368444100E+00
1.1632254620E+01 6.4524459100E+00 1.6437423600E+00
1.1145020490E+01 5.4994790900E+00 1.4363398400E+00
1.1629800040E+01 8.8157398800E+00 1.6468379200E+00
1.0960926990E+01 7.6317025100E+00 1.3419252600E+00
9.9717312500E+00 7.6332961000E+00 8.8919961000E-01
1.0602558310E+01 1.4641904920E+01 3.1984873700E+00
1.0233144020E+01 1.2873020020E+01 6.9634622200E+00
7.1281003200E+00 1.3754275290E+01 5.3599621400E+00
8.0129764100E+00 1.3394123950E+01 5.0062944100E+00
6.7770953800E+00 1.5155040900E+00 5.5131923600E+00
7.2643295100E+00 2.4684709100E+00 5.3057898400E+00
6.7795499600E+00 1.5088110120E+01 5.5162879200E+00
7.4484230100E+00 3.3624749000E-01 5.2113752600E+00
8.4376187500E+00 3.3465390000E-01 4.7586496100E+00
xcart 1.1596209928E+01 1.2810702634E+01 1.0968301177E+01
1.4752698271E+01 1.2611947022E+01 6.0442651688E+00
1.5450790108E+01 9.2692390004E+00 1.3159036532E+01
2.1318472332E+01 1.0934570114E+01 1.0128860527E+01
1.9646298860E+01 1.0253982715E+01 9.4605253755E+00
2.1981775540E+01 1.7921131024E+01 1.0418423678E+01
2.1061036471E+01 1.9721977327E+01 1.0026489716E+01
2.1977137056E+01 1.3455152649E+01 1.0424273439E+01
0.0000000000E+00 9.4679946125E+00 1.0968301177E+01
0.0000000000E+00 7.4171980695E+00 1.0968301177E+01
2.0713150174E+01 1.5692659009E+01 9.8480720171E+00
1.8843841133E+01 1.5689647561E+01 8.9925445253E+00
0.0000000000E+00 2.2465407064E+00 3.6561003924E+00
2.0035931514E+01 2.4452963185E+00 1.3356465954E+01
1.9337839676E+01 5.7880043401E+00 5.8468357476E+00
1.3470157453E+01 4.1226732266E+00 2.8166597423E+00
1.5142330924E+01 4.8032606256E+00 2.1483245906E+00
1.2806854245E+01 2.7250598998E+01 3.1062228934E+00
1.3727593313E+01 2.5449752694E+01 2.7142889314E+00
1.2811492729E+01 1.6020906914E+00 3.1120726541E+00
1.1596209928E+01 5.5892487280E+00 3.6561003924E+00
1.1596209928E+01 7.6400452710E+00 3.6561003924E+00
1.4075479611E+01 2.9479071012E+01 2.5358712322E+00
1.5944788651E+01 2.9482082461E+01 1.6803437404E+00
8.4397215857E+00 1.2611947022E+01 1.2679356161E+00
7.7416297480E+00 9.2692390004E+00 8.7775658222E+00
1.8739475244E+00 1.0934570114E+01 1.1807741827E+01
3.5461209960E+00 1.0253982715E+01 1.2476076979E+01
1.2106443165E+00 1.7921131024E+01 1.1518178676E+01
2.1313833848E+00 1.9721977327E+01 1.1910112638E+01
1.2152828005E+00 1.3455152649E+01 1.1512328916E+01
2.4792696826E+00 1.5692659009E+01 1.2088530338E+01
4.3485787231E+00 1.5689647561E+01 1.2944057829E+01
3.1564883424E+00 2.4452963185E+00 8.5801364010E+00
3.8545801801E+00 5.7880043401E+00 1.4653650373E+00
9.7222624038E+00 4.1226732266E+00 4.4955410426E+00
8.0500889321E+00 4.8032606256E+00 5.1638761943E+00
1.0385565612E+01 2.7250598998E+01 4.2059778915E+00
9.4648265434E+00 2.5449752694E+01 4.5979118535E+00
1.0380927128E+01 1.6020906914E+00 4.2001281308E+00
9.1169402455E+00 2.9479071012E+01 4.7763295527E+00
7.2476312051E+00 2.9482082461E+01 5.6318570445E+00
1.1596209928E+01 1.7303784047E+01 3.6561003924E+00
8.4397215857E+00 1.7502539659E+01 8.5801364010E+00
7.7416297480E+00 2.0845247681E+01 1.4653650373E+00
1.8739475244E+00 1.9179916567E+01 4.4955410426E+00
3.5461209960E+00 1.9860503966E+01 5.1638761943E+00
1.2106443165E+00 1.2193355657E+01 4.2059778915E+00
2.1313833848E+00 1.0392509354E+01 4.5979118535E+00
1.2152828005E+00 1.6659334032E+01 4.2001281308E+00
0.0000000000E+00 2.0646492069E+01 3.6561003924E+00
0.0000000000E+00 2.2697288612E+01 3.6561003924E+00
2.4792696826E+00 1.4421827672E+01 4.7763295527E+00
4.3485787231E+00 1.4424839120E+01 5.6318570445E+00
0.0000000000E+00 2.7867945975E+01 1.0968301177E+01
3.1564883424E+00 2.7669190363E+01 1.2679356161E+00
3.8545801801E+00 2.4326482341E+01 8.7775658222E+00
9.7222624038E+00 2.5991813454E+01 1.1807741827E+01
8.0500889321E+00 2.5311226055E+01 1.2476076979E+01
1.0385565612E+01 2.8638876834E+00 1.1518178676E+01
9.4648265434E+00 4.6647339869E+00 1.1910112638E+01
1.0380927128E+01 2.8512395990E+01 1.1512328916E+01
1.1596209928E+01 2.4525237953E+01 1.0968301177E+01
1.1596209928E+01 2.2474441410E+01 1.0968301177E+01
9.1169402455E+00 6.3541566897E-01 1.2088530338E+01
7.2476312051E+00 6.3240422030E-01 1.2944057829E+01
1.4752698271E+01 1.7502539659E+01 1.3356465954E+01
1.5450790108E+01 2.0845247681E+01 5.8468357476E+00
2.1318472332E+01 1.9179916567E+01 2.8166597423E+00
1.9646298860E+01 1.9860503966E+01 2.1483245906E+00
2.1981775540E+01 1.2193355657E+01 3.1062228934E+00
2.1061036471E+01 1.0392509354E+01 2.7142889314E+00
2.1977137056E+01 1.6659334032E+01 3.1120726541E+00
2.0713150174E+01 1.4421827672E+01 2.5358712322E+00
1.8843841133E+01 1.4424839120E+01 1.6803437404E+00
2.0035931514E+01 2.7669190363E+01 6.0442651688E+00
1.9337839676E+01 2.4326482341E+01 1.3159036532E+01
1.3470157453E+01 2.5991813454E+01 1.0128860527E+01
1.5142330924E+01 2.5311226055E+01 9.4605253755E+00
1.2806854245E+01 2.8638876834E+00 1.0418423678E+01
1.3727593313E+01 4.6647339869E+00 1.0026489716E+01
1.2811492729E+01 2.8512395990E+01 1.0424273439E+01
1.4075479611E+01 6.3541566897E-01 9.8480720171E+00
1.5944788651E+01 6.3240422030E-01 8.9925445253E+00
xred 5.0000000000E-01 4.2540000000E-01 7.5000000000E-01
6.3610000000E-01 4.1880000000E-01 4.1330000000E-01
6.6620000000E-01 3.0780000000E-01 8.9980000000E-01
9.1920000000E-01 3.6310000000E-01 6.9260000000E-01
8.4710000000E-01 3.4050000000E-01 6.4690000000E-01
9.4780000000E-01 5.9510000000E-01 7.1240000000E-01
9.0810000000E-01 6.5490000000E-01 6.8560000000E-01
9.4760000000E-01 4.4680000000E-01 7.1280000000E-01
0.0000000000E+00 3.1440000000E-01 7.5000000000E-01
0.0000000000E+00 2.4630000000E-01 7.5000000000E-01
8.9310000000E-01 5.2110000000E-01 6.7340000000E-01
8.1250000000E-01 5.2100000000E-01 6.1490000000E-01
0.0000000000E+00 7.4600000000E-02 2.5000000000E-01
8.6390000000E-01 8.1200000000E-02 9.1330000000E-01
8.3380000000E-01 1.9220000000E-01 3.9980000000E-01
5.8080000000E-01 1.3690000000E-01 1.9260000000E-01
6.5290000000E-01 1.5950000000E-01 1.4690000000E-01
5.5220000000E-01 9.0490000000E-01 2.1240000000E-01
5.9190000000E-01 8.4510000000E-01 1.8560000000E-01
5.5240000000E-01 5.3200000000E-02 2.1280000000E-01
5.0000000000E-01 1.8560000000E-01 2.5000000000E-01
5.0000000000E-01 2.5370000000E-01 2.5000000000E-01
6.0690000000E-01 9.7890000000E-01 1.7340000000E-01
6.8750000000E-01 9.7900000000E-01 1.1490000000E-01
3.6390000000E-01 4.1880000000E-01 8.6700000000E-02
3.3380000000E-01 3.0780000000E-01 6.0020000000E-01
8.0800000000E-02 3.6310000000E-01 8.0740000000E-01
1.5290000000E-01 3.4050000000E-01 8.5310000000E-01
5.2200000000E-02 5.9510000000E-01 7.8760000000E-01
9.1900000000E-02 6.5490000000E-01 8.1440000000E-01
5.2400000000E-02 4.4680000000E-01 7.8720000000E-01
1.0690000000E-01 5.2110000000E-01 8.2660000000E-01
1.8750000000E-01 5.2100000000E-01 8.8510000000E-01
1.3610000000E-01 8.1200000000E-02 5.8670000000E-01
1.6620000000E-01 1.9220000000E-01 1.0020000000E-01
4.1920000000E-01 1.3690000000E-01 3.0740000000E-01
3.4710000000E-01 1.5950000000E-01 3.5310000000E-01
4.4780000000E-01 9.0490000000E-01 2.8760000000E-01
4.0810000000E-01 8.4510000000E-01 3.1440000000E-01
4.4760000000E-01 5.3200000000E-02 2.8720000000E-01
3.9310000000E-01 9.7890000000E-01 3.2660000000E-01
3.1250000000E-01 9.7900000000E-01 3.8510000000E-01
5.0000000000E-01 5.7460000000E-01 2.5000000000E-01
3.6390000000E-01 5.8120000000E-01 5.8670000000E-01
3.3380000000E-01 6.9220000000E-01 1.0020000000E-01
8.0800000000E-02 6.3690000000E-01 3.0740000000E-01
1.5290000000E-01 6.5950000000E-01 3.5310000000E-01
5.2200000000E-02 4.0490000000E-01 2.8760000000E-01
9.1900000000E-02 3.4510000000E-01 3.1440000000E-01
5.2400000000E-02 5.5320000000E-01 2.8720000000E-01
0.0000000000E+00 6.8560000000E-01 2.5000000000E-01
0.0000000000E+00 7.5370000000E-01 2.5000000000E-01
1.0690000000E-01 4.7890000000E-01 3.2660000000E-01
1.8750000000E-01 4.7900000000E-01 3.8510000000E-01
0.0000000000E+00 9.2540000000E-01 7.5000000000E-01
1.3610000000E-01 9.1880000000E-01 8.6700000000E-02
1.6620000000E-01 8.0780000000E-01 6.0020000000E-01
4.1920000000E-01 8.6310000000E-01 8.0740000000E-01
3.4710000000E-01 8.4050000000E-01 8.5310000000E-01
4.4780000000E-01 9.5100000000E-02 7.8760000000E-01
4.0810000000E-01 1.5490000000E-01 8.1440000000E-01
4.4760000000E-01 9.4680000000E-01 7.8720000000E-01
5.0000000000E-01 8.1440000000E-01 7.5000000000E-01
5.0000000000E-01 7.4630000000E-01 7.5000000000E-01
3.9310000000E-01 2.1100000000E-02 8.2660000000E-01
3.1250000000E-01 2.1000000000E-02 8.8510000000E-01
6.3610000000E-01 5.8120000000E-01 9.1330000000E-01
6.6620000000E-01 6.9220000000E-01 3.9980000000E-01
9.1920000000E-01 6.3690000000E-01 1.9260000000E-01
8.4710000000E-01 6.5950000000E-01 1.4690000000E-01
9.4780000000E-01 4.0490000000E-01 2.1240000000E-01
9.0810000000E-01 3.4510000000E-01 1.8560000000E-01
9.4760000000E-01 5.5320000000E-01 2.1280000000E-01
8.9310000000E-01 4.7890000000E-01 1.7340000000E-01
8.1250000000E-01 4.7900000000E-01 1.1490000000E-01
8.6390000000E-01 9.1880000000E-01 4.1330000000E-01
8.3380000000E-01 8.0780000000E-01 8.9980000000E-01
5.8080000000E-01 8.6310000000E-01 6.9260000000E-01
6.5290000000E-01 8.4050000000E-01 6.4690000000E-01
5.5220000000E-01 9.5100000000E-02 7.1240000000E-01
5.9190000000E-01 1.5490000000E-01 6.8560000000E-01
5.5240000000E-01 9.4680000000E-01 7.1280000000E-01
6.0690000000E-01 2.1100000000E-02 6.7340000000E-01
6.8750000000E-01 2.1000000000E-02 6.1490000000E-01
znucl 1.00000 6.00000 7.00000 53.00000 83.00000

================================================================================

chkinp: Checking input parameters for consistency.
DATA TYPE INFORMATION:
REAL: Data type name: REAL(DP)
Kind value: 8
Precision: 15
Smallest nonnegligible quantity relative to 1: 0.22204460E-15
Smallest positive number: 0.22250739-307
Largest representable number: 0.17976931+309
INTEGER: Data type name: INTEGER(default)
Kind value: 4
Bit size: 32
Largest representable number: 2147483647
LOGICAL: Data type name: LOGICAL
Kind value: 4
CHARACTER: Data type name: CHARACTER Kind value: 1

==== OpenMP parallelism is OFF ====

==== Using MPI-2 specifications ====
MPI-IO support is ON
xmpi_tag_ub ................ 2147483647
xmpi_bsize_ch .............. 1
xmpi_bsize_int ............. 4
xmpi_bsize_sp .............. 4
xmpi_bsize_dp .............. 8
xmpi_bsize_spc ............. 8
xmpi_bsize_dpc ............. 16
xmpio_bsize_frm ............ 4
xmpi_address_kind .......... 8
xmpi_offset_kind ........... 8
MPI_WTICK .................. 1.000000000000000E-006

================================================================================
== DATASET 1 ==================================================================
- nproc = 8 -> not optimal: autoparal keyword recommended in input file


getdim_nloc : deduce lmnmax = 18, lnmax = 6,
lmnmaxso= 18, lnmaxso= 6.
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)

Unit cell volume ucvol= 1.0214089E+04 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 120 144 72
ecut(hartree)= 33.075 => boxcut(ratio)= 1.84702
kpgio: loop on k-points done in parallel
- pspini: atom type 1 psp file is H.psp8
- pspatm: opening atomic psp file H.psp8
- H ONCVPSP-3.2.3.1 r_core= 1.00957 0.70586
- 1.00000 1.00000 170501 znucl, zion, pspdat
8 11 1 4 300 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
2.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 1
extension_switch 1
valence charge integrates to: 0.903265027300618
pspatm : epsatm= 0.36235122
--- l ekb(1:nproj) -->
0 -1.701123 -0.534484
1 -0.503321
pspatm: atomic psp has been read and splines computed

- pspini: atom type 2 psp file is C.psp8
- pspatm: opening atomic psp file C.psp8
- C ONCVPSP-3.2.3.1 r_core= 1.20440 1.26326
- 6.00000 4.00000 170503 znucl, zion, pspdat
8 11 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
valence charge integrates to: 3.99294548436448
pspatm : epsatm= 4.31347020
--- l ekb(1:nproj) -->
0 6.481548 0.385504
1 -4.199961 -0.877517
pspatm: atomic psp has been read and splines computed

- pspini: atom type 3 psp file is N.psp8
- pspatm: opening atomic psp file N.psp8
- N ONCVPSP-3.2.3.1 r_core= 1.20551 1.35824
- 7.00000 5.00000 170503 znucl, zion, pspdat
8 11 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
valence charge integrates to: 4.99736754620843
pspatm : epsatm= 5.20978323
--- l ekb(1:nproj) -->
0 7.494509 0.636305
1 -4.293905 -1.006988
pspatm: atomic psp has been read and splines computed

- pspini: atom type 4 psp file is I.psp8
- pspatm: opening atomic psp file I.psp8
- I ONCVPSP-3.2.3.1 r_core= 2.02042 2.17032 2.27639
- 53.00000 7.00000 170510 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
valence charge integrates to: 6.97514833937078
pspatm : epsatm= 19.17050482
--- l ekb(1:nproj) -->
0 5.955518 0.916455
1 4.011347 0.742302
2 4.134838 0.711910
pspatm: atomic psp has been read and splines computed

- pspini: atom type 5 psp file is Bi.psp8
- pspatm: opening atomic psp file Bi.psp8
- Bi ONCVPSP-3.2.3.1 r_core= 2.42776 2.51622 2.10397
- 83.00000 15.00000 170503 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 6.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
valence charge integrates to: 14.9229772388359
pspatm : epsatm= 43.05015443
--- l ekb(1:nproj) -->
0 6.017305 0.960418
1 4.379636 0.528085
2 -3.460145 -0.753950
pspatm: atomic psp has been read and splines computed

2.29338546E+05 ecore*ucvol(ha*bohr**3)
==== Info on pseudopotentials ====
Norm-conserving pseudopotentials
Number of pseudopotentials .. 5
Number of types of atoms .. 5
Scalar calculation (no spin-orbit term)
Nonlocal part applied using Legendre polynomials
Max number of non-local projectors over l and type 2
Highest angular momentum +1 ....... 3
Max number of (l,n) components .. 6
Max number of (l,m,n) components .. 6

Pseudo-Core Charge Info:
Number of radial points for pseudo-core charge .. 2501
XC core-correction treatment (optnlxccc) ........ 1
Radius for pseudo-core charge for each type .....

- Atom type 1 has pseudo-core radius .. 0.0000
- Atom type 2 has pseudo-core radius .. 5.9900
- Atom type 3 has pseudo-core radius .. 5.9900
- Atom type 4 has pseudo-core radius .. 5.9900
- Atom type 5 has pseudo-core radius .. 5.9900

Info on the Q-grid used for form factors in spline form:
Number of q-points for radial functions ffspl .. 7797
Number of q-points for vlspl ................... 7797
vloc is computed in Reciprocal Space
model core charge treated in real-space

XC functional for type 1 is 11
Pseudo valence available: yes
XC functional for type 2 is 11
Pseudo valence available: yes
XC functional for type 3 is 11
Pseudo valence available: yes
XC functional for type 4 is 11
Pseudo valence available: yes
XC functional for type 5 is 11
Pseudo valence available: yes

wfconv: 192 bands initialized randomly with npw= 92795, for ikpt= 1
_setup2: Arith. and geom. avg. npw (full set) are 92816.000 92815.998
initro: for itypat= 1, take pseudo charge density from pp file
initro: for itypat= 2, take pseudo charge density from pp file
initro: for itypat= 3, take pseudo charge density from pp file
initro: for itypat= 4, take pseudo charge density from pp file
initro: for itypat= 5, take pseudo charge density from pp file

================================================================================

=== [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces)
================================================================================

--- Iteration: (1/1) Internal Cycle: (1/1)
--------------------------------------------------------------------------------

Cartesian coordinates (xcart) [bohr]
1.15962099281461E+01 1.28107026341197E+01 1.09683011773415E+01
1.47526982705875E+01 1.26119470220247E+01 6.04426516879367E+00
1.54507901082619E+01 9.26923900042790E+00 1.31590365324959E+01
2.13184723319038E+01 1.09345701138901E+01 1.01288605272357E+01
1.96462988602651E+01 1.02539827148983E+01 9.46052537549631E+00
2.19817755397938E+01 1.79211310238942E+01 1.04184236783175E+01
2.10610364714990E+01 1.97219773274212E+01 1.00264897162471E+01
2.19771370558225E+01 1.34551526490942E+01 1.04242734389454E+01
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1.40754796107837E+01 2.94790710120821E+01 2.53587123220136E+00
1.59447886512009E+01 2.94820824607502E+01 1.68034374036872E+00
8.43972158570473E+00 1.26119470220247E+01 1.26793561610068E+00
7.74162974803034E+00 9.26923900042790E+00 8.77756582218718E+00
1.87394752438841E+00 1.09345701138901E+01 1.18077418274474E+01
3.54612099602708E+00 1.02539827148983E+01 1.24760769791867E+01
1.21064431649845E+00 1.79211310238942E+01 1.15181786763656E+01
2.13138338479325E+00 1.97219773274212E+01 1.19101126384359E+01
1.21528280046971E+00 1.34551526490942E+01 1.15123289157377E+01
2.47926968263764E+00 1.56926590094964E+01 1.20885303375873E+01
4.34857872305479E+00 1.56896475608283E+01 1.29440578294200E+01
3.15648834244137E+00 2.44529631850145E+00 8.58013640099503E+00
3.85458018011576E+00 5.78800434009826E+00 1.46536503729283E+00
9.72226240375769E+00 4.12267322663607E+00 4.49554104255305E+00
8.05008893211902E+00 4.80326062562785E+00 5.16387619429239E+00
1.03855656116477E+01 2.72505989976842E+01 4.20597789147123E+00
9.46482654335285E+00 2.54497526941573E+01 4.59791185354157E+00
1.03809271276764E+01 1.60209069143199E+00 4.20012813084332E+00
9.11694024550847E+00 2.94790710120821E+01 4.77632955269299E+00
7.24763120509132E+00 2.94820824607502E+01 5.63185704452563E+00
1.15962099281461E+01 1.73037840469327E+01 3.65610039244718E+00
8.43972158570473E+00 1.75025396590276E+01 8.58013640099503E+00
7.74162974803034E+00 2.08452476806244E+01 1.46536503729283E+00
1.87394752438841E+00 1.91799165671622E+01 4.49554104255305E+00
3.54612099602708E+00 1.98605039661540E+01 5.16387619429239E+00
1.21064431649845E+00 1.21933556571581E+01 4.20597789147123E+00
2.13138338479325E+00 1.03925093536312E+01 4.59791185354157E+00
1.21528280046971E+00 1.66593340319581E+01 4.20012813084332E+00
0.00000000000000E+00 2.06464920685295E+01 3.65610039244718E+00
0.00000000000000E+00 2.26972886115091E+01 3.65610039244718E+00
2.47926968263764E+00 1.44218276715560E+01 4.77632955269299E+00
4.34857872305479E+00 1.44248391202241E+01 5.63185704452563E+00
0.00000000000000E+00 2.78679459746458E+01 1.09683011773415E+01
3.15648834244137E+00 2.76691903625509E+01 1.26793561610068E+00
3.85458018011576E+00 2.43264823409541E+01 8.77756582218718E+00
9.72226240375769E+00 2.59918134544163E+01 1.18077418274474E+01
8.05008893211902E+00 2.53112260554245E+01 1.24760769791867E+01
1.03855656116477E+01 2.86388768336807E+00 1.15181786763656E+01
9.46482654335285E+00 4.66473398689501E+00 1.19101126384359E+01
1.03809271276764E+01 2.85123959896203E+01 1.15123289157377E+01
1.15962099281461E+01 2.45252379530490E+01 1.09683011773415E+01
1.15962099281461E+01 2.24744414100693E+01 1.09683011773415E+01
9.11694024550847E+00 6.35415668970208E-01 1.20885303375873E+01
7.24763120509132E+00 6.32404220302096E-01 1.29440578294200E+01
1.47526982705875E+01 1.75025396590276E+01 1.33564659536880E+01
1.54507901082619E+01 2.08452476806244E+01 5.84683574760152E+00
2.13184723319038E+01 1.91799165671622E+01 2.81665974234130E+00
1.96462988602651E+01 1.98605039661540E+01 2.14832459060196E+00
2.19817755397938E+01 1.21933556571581E+01 3.10622289342312E+00
2.10610364714990E+01 1.03925093536312E+01 2.71428893135278E+00
2.19771370558225E+01 1.66593340319581E+01 3.11207265405103E+00
2.07131501736546E+01 1.44218276715560E+01 2.53587123220136E+00
1.88438411332374E+01 1.44248391202241E+01 1.68034374036872E+00
2.00359315138508E+01 2.76691903625509E+01 6.04426516879367E+00
1.93378396761764E+01 2.43264823409541E+01 1.31590365324959E+01
1.34701574525345E+01 2.59918134544163E+01 1.01288605272357E+01
1.51423309241732E+01 2.53112260554245E+01 9.46052537549631E+00
1.28068542446446E+01 2.86388768336807E+00 1.04184236783175E+01
1.37275933129394E+01 4.66473398689501E+00 1.00264897162471E+01
1.28114927286158E+01 2.85123959896203E+01 1.04242734389454E+01
1.40754796107837E+01 6.35415668970208E-01 9.84807201709571E+00
1.59447886512009E+01 6.32404220302096E-01 8.99254452526307E+00
Reduced coordinates (xred)
5.00000000000000E-01 4.25400000000000E-01 7.50000000000000E-01
6.36100000000000E-01 4.18800000000000E-01 4.13300000000000E-01
6.66200000000000E-01 3.07800000000000E-01 8.99800000000000E-01
9.19200000000000E-01 3.63100000000000E-01 6.92600000000000E-01
8.47100000000000E-01 3.40500000000000E-01 6.46900000000000E-01
9.47800000000000E-01 5.95100000000000E-01 7.12400000000000E-01
9.08100000000000E-01 6.54900000000000E-01 6.85600000000000E-01
9.47600000000000E-01 4.46800000000000E-01 7.12800000000000E-01
0.00000000000000E+00 3.14400000000000E-01 7.50000000000000E-01
0.00000000000000E+00 2.46300000000000E-01 7.50000000000000E-01
8.93100000000000E-01 5.21100000000000E-01 6.73400000000000E-01
8.12500000000000E-01 5.21000000000000E-01 6.14900000000000E-01
0.00000000000000E+00 7.46000000000000E-02 2.50000000000000E-01
8.63900000000000E-01 8.12000000000000E-02 9.13300000000000E-01
8.33800000000000E-01 1.92200000000000E-01 3.99800000000000E-01
5.80800000000000E-01 1.36900000000000E-01 1.92600000000000E-01
6.52900000000000E-01 1.59500000000000E-01 1.46900000000000E-01
5.52200000000000E-01 9.04900000000000E-01 2.12400000000000E-01
5.91900000000000E-01 8.45100000000000E-01 1.85600000000000E-01
5.52400000000000E-01 5.32000000000001E-02 2.12800000000000E-01
5.00000000000000E-01 1.85600000000000E-01 2.50000000000000E-01
5.00000000000000E-01 2.53700000000000E-01 2.50000000000000E-01
6.06900000000000E-01 9.78900000000000E-01 1.73400000000000E-01
6.87500000000000E-01 9.79000000000000E-01 1.14900000000000E-01
3.63900000000000E-01 4.18800000000000E-01 8.67000000000001E-02
3.33800000000000E-01 3.07800000000000E-01 6.00200000000000E-01
8.08000000000000E-02 3.63100000000000E-01 8.07400000000000E-01
1.52900000000000E-01 3.40500000000000E-01 8.53100000000000E-01
5.22000000000000E-02 5.95100000000000E-01 7.87600000000000E-01
9.19000000000000E-02 6.54900000000000E-01 8.14400000000000E-01
5.24000000000000E-02 4.46800000000000E-01 7.87200000000000E-01
1.06900000000000E-01 5.21100000000000E-01 8.26600000000000E-01
1.87500000000000E-01 5.21000000000000E-01 8.85100000000000E-01
1.36100000000000E-01 8.12000000000000E-02 5.86700000000000E-01
1.66200000000000E-01 1.92200000000000E-01 1.00200000000000E-01
4.19200000000000E-01 1.36900000000000E-01 3.07400000000000E-01
3.47100000000000E-01 1.59500000000000E-01 3.53100000000000E-01
4.47800000000000E-01 9.04900000000000E-01 2.87600000000000E-01
4.08100000000000E-01 8.45100000000000E-01 3.14400000000000E-01
4.47600000000000E-01 5.32000000000001E-02 2.87200000000000E-01
3.93100000000000E-01 9.78900000000000E-01 3.26600000000000E-01
3.12500000000000E-01 9.79000000000000E-01 3.85100000000000E-01
5.00000000000000E-01 5.74600000000000E-01 2.50000000000000E-01
3.63900000000000E-01 5.81200000000000E-01 5.86700000000000E-01
3.33800000000000E-01 6.92200000000000E-01 1.00200000000000E-01
8.08000000000000E-02 6.36900000000000E-01 3.07400000000000E-01
1.52900000000000E-01 6.59500000000000E-01 3.53100000000000E-01
5.22000000000000E-02 4.04900000000000E-01 2.87600000000000E-01
9.19000000000000E-02 3.45100000000000E-01 3.14400000000000E-01
5.24000000000000E-02 5.53200000000000E-01 2.87200000000000E-01
0.00000000000000E+00 6.85600000000000E-01 2.50000000000000E-01
0.00000000000000E+00 7.53700000000000E-01 2.50000000000000E-01
1.06900000000000E-01 4.78900000000000E-01 3.26600000000000E-01
1.87500000000000E-01 4.79000000000000E-01 3.85100000000000E-01
0.00000000000000E+00 9.25400000000000E-01 7.50000000000000E-01
1.36100000000000E-01 9.18800000000000E-01 8.67000000000001E-02
1.66200000000000E-01 8.07800000000000E-01 6.00200000000000E-01
4.19200000000000E-01 8.63100000000000E-01 8.07400000000000E-01
3.47100000000000E-01 8.40500000000000E-01 8.53100000000000E-01
4.47800000000000E-01 9.51000000000000E-02 7.87600000000000E-01
4.08100000000000E-01 1.54900000000000E-01 8.14400000000000E-01
4.47600000000000E-01 9.46800000000000E-01 7.87200000000000E-01
5.00000000000000E-01 8.14400000000000E-01 7.50000000000000E-01
5.00000000000000E-01 7.46300000000000E-01 7.50000000000000E-01
3.93100000000000E-01 2.11000000000001E-02 8.26600000000000E-01
3.12500000000000E-01 2.09999999999999E-02 8.85100000000000E-01
6.36100000000000E-01 5.81200000000000E-01 9.13300000000000E-01
6.66200000000000E-01 6.92200000000000E-01 3.99800000000000E-01
9.19200000000000E-01 6.36900000000000E-01 1.92600000000000E-01
8.47100000000000E-01 6.59500000000000E-01 1.46900000000000E-01
9.47800000000000E-01 4.04900000000000E-01 2.12400000000000E-01
9.08100000000000E-01 3.45100000000000E-01 1.85600000000000E-01
9.47600000000000E-01 5.53200000000000E-01 2.12800000000000E-01
8.93100000000000E-01 4.78900000000000E-01 1.73400000000000E-01
8.12500000000000E-01 4.79000000000000E-01 1.14900000000000E-01
8.63900000000000E-01 9.18800000000000E-01 4.13300000000000E-01
8.33800000000000E-01 8.07800000000000E-01 8.99800000000000E-01
5.80800000000000E-01 8.63100000000000E-01 6.92600000000000E-01
6.52900000000000E-01 8.40500000000000E-01 6.46900000000000E-01
5.52200000000000E-01 9.51000000000000E-02 7.12400000000000E-01
5.91900000000000E-01 1.54900000000000E-01 6.85600000000000E-01
5.52400000000000E-01 9.46800000000000E-01 7.12800000000000E-01
6.06900000000000E-01 2.11000000000001E-02 6.73400000000000E-01
6.87500000000000E-01 2.09999999999999E-02 6.14900000000000E-01
Scale of Primitive Cell (acell) [bohr]
2.31924198562922E+01 3.01144866810523E+01 1.46244015697887E+01
Real space primitive translations (rprimd) [bohr]
2.31924198562922E+01 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 3.01144866810523E+01 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.46244015697887E+01
Unitary Cell Volume (ucvol) [Bohr^3]= 1.02140888905742E+04
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01
Lengths [Bohr]
2.31924198562922E+01 3.01144866810523E+01 1.46244015697887E+01

---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 120 144 72
ecut(hartree)= 30.000 => boxcut(ratio)= 1.93937

ITER STEP NUMBER 1
vtorho : nnsclo_now=2, note that nnsclo,dbl_nnsclo,istep=0 0 1
Total charge density [el/Bohr^3]
Maximum= 7.5503E-02 at reduced coord. 0.9667 0.9236 0.7639
Minimum= 2.0510E-05 at reduced coord. 0.0000 0.0764 0.2500
Integrated= 1.6000E+01
ETOT 1 -111.10430697522 -1.111E+02 1.421E-01 1.695E+06 3.711E+00 3.711E+00
scprqt: <Vxc>= -1.3780802E-01 hartree

Simple mixing update:
residual square of the potential : 175193.318202524
scfcv: previous iteration took 07:20:09

ITER STEP NUMBER 2
vtorho : nnsclo_now=2, note that nnsclo,dbl_nnsclo,istep=0 0 2
Total charge density [el/Bohr^3]
Maximum= 2.5947E-01 at reduced coord. 0.0000 0.9514 0.7500
Minimum= 1.3269E-06 at reduced coord. 0.6250 0.2847 0.2083
Integrated= 1.6000E+01
ETOT 2 133.06436898847 2.442E+02 3.331E-01 7.777E+05 1.492E+00 4.170E+00
scprqt: <Vxc>= -1.1268427E-01 hartree

Pulay update with 1 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.78 -0.784
scfcv: previous iteration took 07:04:14

ITER STEP NUMBER 3
vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 3

Also, you mentioned that the problem might be in high array of atoms (84) set to be optimized at time.
But does ABINIT takes advantage of symmetry for asymmetric part of unit cell?

Regards,
Artem