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RE: [abinit-forum] Abinip slower than Abinis with PAW


Chronological Thread 
  • From: Lallet François <francois.lallet@umontreal.ca>
  • To: <forum@abinit.org>
  • Subject: RE: [abinit-forum] Abinip slower than Abinis with PAW
  • Date: Tue, 3 Jul 2007 09:22:55 -0400
Dear Francois

Thank you for the advices, I will try this.
Francois


-----Original Message-----
From: BOTTIN Francois [mailto:francois.bottin@cea.fr]
Sent: Tue 7/3/2007 4:32 AM
To: forum@abinit.org
Subject: Re: [abinit-forum] Abinip slower than Abinis with PAW

Dear Francois,

As Gilles said, you need to fix istwfk=1 (for each k-point).
In addition, to
fftalg 401 wfoptalg 4 fft_opt_lob 2 intxc 0
you also need to add
iprcch 0 nloalg 4
These constraints will be remove latter.

I have also an additional question:
I thought that the band-FFT parallelization is not allowed in the framework
of PAW (in 5.3.4).
The following lines (in chkinp.F90) would stop the run:

if (usepaw == 1) then
write(message,'(a,a,a,a,i3,a,a,a,a)')ch10,&
& ' *chkinp* : ERROR -',ch10,&
& ' The value of usepaw is found to be ',usepaw,ch10,&
& ' The band-FFT parallelization is not allowed in the framework of
PAW.',ch10,&
& ' Action : put usepaw = 0 in your input file'
call wrtout
<http://www.abinit.org/package/robodoc_5.3.4/01manage_mpi/wrtout_F90.html#robo1100>(6,message,'COLL')
call leave_new
<http://www.abinit.org/package/robodoc_5.3.4/01manage_mpi/leave_new_F90.html#robo609>('COLL')
end if

It does not work?

You could also test the 5.4.2. Not in production, since it is not adviced,
but to compare
the CPU times for this particular calculation, in sequential and in parallel.
A lot of optimizations concerns PAW in this new version and would improve
both CPU times.

Regards
Francois Bottin


francois.lallet@umontreal.ca a écrit :
> Dear all
>
> I tried to converge the energy of a big system with Abinip 5.3.4 using PAW
> pseudopotentials generated with atompaw. I tried with 8 CPU at first and I
> also tried the same computation with Abinis 5.3.4. Surprisingly, the
> sequential job ended after 2h whereas the parallel job was still running
> after 20h...
> Here follow the Abinip input file, the GGA pseudopotentials input files
> (O,Y,Zr) for atompaw and the Abinip output file. Note that these PAW
> pseudopotentials have been applied with great accuracy to determine the
> structural parameters of Y2O3 bixbyite and ZrO2 low pressure polymorphs
> (monoclinic, tetragonal, cubic) both in LDA and GGA.
> Any idea?
>
> Thank you all.
>
> Francois Lallet
>
>
> ***Abinip input file***:
>
> #Definition of the unit cell
> acell 10.1000 10.1000 10.1000 angstrom
>
> rprim 1.0 0.0 0.0
> 0.0 1.0 0.0
> 0.0 0.0 1.0
>
> #Definition of the atom types
> ntypat 3
> znucl 8 40 39
>
> #Definition of the atoms
> natom 93
> typat 2 2 2 2 3 2 2 3 3 2 2 2 2 2
> 2 2 2 3 2 2 2 2 2 3 2 2 2 2 2 2 3
> 2 61*1
>
> xangst
> 0.000000 0.000000 0.000000
> 0.000000 5.050000 0.000000
> 5.050000 0.000000 0.000000
> 5.050000 5.050000 0.000000
> 2.525000 2.525000 0.000000
> 2.525000 7.575000 0.000000
> 7.575000 2.525000 0.000000
> 7.575000 7.575000 0.000000
> 2.525000 0.000000 2.525000
> 2.525000 5.050000 2.525000
> 7.575000 0.000000 2.525000
> 7.575000 5.050000 2.525000
> 0.000000 2.525000 2.525000
> 0.000000 7.575000 2.525000
> 5.050000 2.525000 2.525000
> 5.050000 7.575000 2.525000
> 0.000000 0.000000 5.050000
> 0.000000 5.050000 5.050000
> 5.050000 0.000000 5.050000
> 5.050000 5.050000 5.050000
> 2.525000 2.525000 5.050000
> 2.525000 7.575000 5.050000
> 7.575000 2.525000 5.050000
> 7.575000 7.575000 5.050000
> 2.525000 0.000000 7.575000
> 2.525000 5.050000 7.575000
> 7.575000 0.000000 7.575000
> 7.575000 5.050000 7.575000
> 0.000000 2.525000 7.575000
> 0.000000 7.575000 7.575000
> 5.050000 2.525000 7.575000
> 5.050000 7.575000 7.575000
> 1.262500 1.262500 -1.262500
> 1.262500 6.312500 -1.262500
> 3.787500 3.787500 -1.262500
> 3.787500 8.837500 -1.262500
> 6.312500 1.262500 -1.262500
> 6.312500 6.312500 -1.262500
> 8.837500 8.837500 -1.262500
> 1.262500 1.262500 1.262500
> 1.262500 3.787500 1.262500
> 1.262500 6.312500 1.262500
> 1.262500 8.837500 1.262500
> 3.787500 1.262500 1.262500
> 3.787500 3.787500 1.262500
> 3.787500 6.312500 1.262500
> 3.787500 8.837500 1.262500
> 6.312500 1.262500 1.262500
> 6.312500 3.787500 1.262500
> 6.312500 6.312500 1.262500
> 6.312500 8.837500 1.262500
> 8.837500 1.262500 1.262500
> 8.837500 3.787500 1.262500
> 8.837500 6.312500 1.262500
> 8.837500 8.837500 1.262500
> 1.262500 1.262500 3.787500
> 1.262500 3.787500 3.787500
> 1.262500 6.312500 3.787500
> 1.262500 8.837500 3.787500
> 3.787500 1.262500 3.787500
> 3.787500 6.312500 3.787500
> 3.787500 8.837500 3.787500
> 6.312500 1.262500 3.787500
> 6.312500 3.787500 3.787500
> 6.312500 6.312500 3.787500
> 6.312500 8.837500 3.787500
> 8.837500 1.262500 3.787500
> 8.837500 3.787500 3.787500
> 8.837500 6.312500 3.787500
> 8.837500 8.837500 3.787500
> 1.262500 1.262500 6.312500
> 1.262500 3.787500 6.312500
> 1.262500 6.312500 6.312500
> 1.262500 8.837500 6.312500
> 3.787500 1.262500 6.312500
> 3.787500 3.787500 6.312500
> 3.787500 6.312500 6.312500
> 3.787500 8.837500 6.312500
> 6.312500 1.262500 6.312500
> 6.312500 3.787500 6.312500
> 6.312500 6.312500 6.312500
> 6.312500 8.837500 6.312500
> 8.837500 1.262500 6.312500
> 8.837500 3.787500 6.312500
> 8.837500 6.312500 6.312500
> 8.837500 8.837500 6.312500
> 1.262500 3.787500 8.837500
> 1.262500 8.837500 8.837500
> 3.787500 1.262500 8.837500
> 6.312500 3.787500 8.837500
> 6.312500 8.837500 8.837500
> 8.837500 1.262500 8.837500
> 8.837500 6.312500 8.837500
>
> #Definition of the planewave basis set
> ecut 15
> nband 384
> #ngfft 72 72 72
> #ngfftdg 96 96 96
> npband 4
> npfft 2
> pawecutdg 35
>
> nkpt 1
> kpt 0.0 0.0 0.0
>
> #istwfk 1
> fftalg 401
> wfoptalg 4
> fft_opt_lob 2
> intxc 0
>
> #Definition of the SCF procedure
> nstep 1000
> toldfe 1.0d-8
>
> diemac 3.0
> diemix 0.3
>
> iscf 17
>
> #optcell 0
> #ionmov 2
> #dtion 200
> #ntime 200
> #gtwfk -1
> #tolmxf 1.0d-4
>
> ***Atompaw input file for O***:
>
> O 8
> GGA-PBE loggrid 2001
> 2 2 0 0 0 0
> 2 1 4
> 0 0 0
> c
> v
> v
> 1
> 1.4
> n
> y
> 2
> n
> VNCTV
> 2 0
> 1.4
> 1.4
> 1.4
> 1
> 2 1 4
> 0 0 0
> 0
>
> ***Atompaw input file for Y***:
>
> Y 39
> GGA-PBE scalarrelativistic loggrid 2001
> 5 4 4 0 0 0
> 4 2 2
> 4 3 0
> 0 0 0
> c
> c
> c
> v
> v
> c
> c
> v
> c
> v
> v
> 2
> 2
> n
> n
> y
> 3
> n
> n
> VNCTV
> 2 0
> 2
> 2
> 2
> 2
> 2
> 2
> 1
> 4 2 2
> 4 3 0
> 0 0 0
> 0
>
> ***Atompaw input file for Zr***:
>
> Zr 40
> GGA-PBE scalarrelativistic loggrid 2001
> 5 4 4 0 0 0
> 4 2 2
> 5 0 2
> 0 0 0
> c
> c
> c
> v
> v
> c
> c
> v
> c
> v
> 2
> 2
> n
> n
> y
> 2
> n
> VNCTV
> 2 0
> 2
> 2
> 2
> 2
> 2
> 1
> 4 2 2
> 5 0 2
> 0 0 0
> 0
>
> ***Abinip output file***:
>
> .Version 5.3.4 of ABINIT
> .(MPI version, prepared for a ia64_linux_intel computer)
>
> .Copyright (C) 1998-2007 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 http://www.abinit.org .
>
> .Starting date : Tue 26 Jun 2007.
>
> - input file -> cellYSZ100p.in
> - output file -> cellYSZ100p.out
> - root for input files -> cellYSZ100pi
> - root for output files -> cellYSZ100po
>
>
> Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic)
> ================================================================================
> Values of the parameters that define the memory need of the present run
> intxc = 0 ionmov = 0 iscf = 17 ixc =
> 7
> lmnmax = 15 lnmax = 5 mband = 384 mffmem =
> 1
> P mgfft = 72 mkmem = 1 mpssoang= 3 mpw =
> 9655
> mqgrid = 3001 natom = 93 nfft = 373248 nkpt =
> 1
> nloalg = 4 nspden = 1 nspinor = 1 nsppol =
> 1
> nsym = 1 n1xccc = 1 ntypat = 3 occopt =
> 1
> PAW method is used; the additional fine FFT grid is defined by:
> mgfftf= 108 nfftf = 1259712
> ================================================================================
> P This job should need less than 675.469 Mbytes of
> memory.
> Rough estimation (10% accuracy) of disk space for files :
> WF disk file : 56.574 Mbytes ; DEN or POT disk file : 9.613
> Mbytes.
> ================================================================================
>
> -outvars: echo values of preprocessed input variables --------
> acell 1.9086233862E+01 1.9086233862E+01 1.9086233862E+01 Bohr
> amu 1.59994000E+01 9.12240000E+01 8.89058500E+01
> diemac 3.00000000E+00
> diemix 3.00000000E-01
> ecut 1.50000000E+01 Hartree
> fftalg 401
> fft_opt_l 2
> istwfk 2
> ixc 7
> P mkmem 1
> natom 93
> npfft 2
> npband 4
> nband 384
> ngfft 72 72 72
> ngfftdg 108 108 108
> nkpt 1
> nstep 1000
> nsym 1
> ntypat 3
> 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 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 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
> pawecutdg 3.50000000E+01 Hartree
> pawsphmix 3.0000000000E-01
> spgroup 1
> toldfe 1.00000000E-08 Hartree
> typat 2 2 2 2 3 2 2 3 3 2 2 2 2 2 2 2 2 3 2 2
> 2 2 2 3 2 2 2 2 2 2 3 2 1 1 1 1 1 1 1 1
> 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
> 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
> 1 1 1 1 1 1 1 1 1 1 1 1 1
> useylm 1
> wfoptalg 4
> xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
> 0.0000000000E+00 5.0500000000E+00 0.0000000000E+00
> 5.0500000000E+00 0.0000000000E+00 0.0000000000E+00
> 5.0500000000E+00 5.0500000000E+00 0.0000000000E+00
> 2.5250000000E+00 2.5250000000E+00 0.0000000000E+00
> 2.5250000000E+00 7.5750000000E+00 0.0000000000E+00
> 7.5750000000E+00 2.5250000000E+00 0.0000000000E+00
> 7.5750000000E+00 7.5750000000E+00 0.0000000000E+00
> 2.5250000000E+00 0.0000000000E+00 2.5250000000E+00
> 2.5250000000E+00 5.0500000000E+00 2.5250000000E+00
> 7.5750000000E+00 0.0000000000E+00 2.5250000000E+00
> 7.5750000000E+00 5.0500000000E+00 2.5250000000E+00
> 0.0000000000E+00 2.5250000000E+00 2.5250000000E+00
> 0.0000000000E+00 7.5750000000E+00 2.5250000000E+00
> 5.0500000000E+00 2.5250000000E+00 2.5250000000E+00
> 5.0500000000E+00 7.5750000000E+00 2.5250000000E+00
> 0.0000000000E+00 0.0000000000E+00 5.0500000000E+00
> 0.0000000000E+00 5.0500000000E+00 5.0500000000E+00
> 5.0500000000E+00 0.0000000000E+00 5.0500000000E+00
> 5.0500000000E+00 5.0500000000E+00 5.0500000000E+00
> 2.5250000000E+00 2.5250000000E+00 5.0500000000E+00
> 2.5250000000E+00 7.5750000000E+00 5.0500000000E+00
> 7.5750000000E+00 2.5250000000E+00 5.0500000000E+00
> 7.5750000000E+00 7.5750000000E+00 5.0500000000E+00
> 2.5250000000E+00 0.0000000000E+00 7.5750000000E+00
> 2.5250000000E+00 5.0500000000E+00 7.5750000000E+00
> 7.5750000000E+00 0.0000000000E+00 7.5750000000E+00
> 7.5750000000E+00 5.0500000000E+00 7.5750000000E+00
> 0.0000000000E+00 2.5250000000E+00 7.5750000000E+00
> 0.0000000000E+00 7.5750000000E+00 7.5750000000E+00
> 5.0500000000E+00 2.5250000000E+00 7.5750000000E+00
> 5.0500000000E+00 7.5750000000E+00 7.5750000000E+00
> 1.2625000000E+00 1.2625000000E+00 -1.2625000000E+00
> 1.2625000000E+00 6.3125000000E+00 -1.2625000000E+00
> 3.7875000000E+00 3.7875000000E+00 -1.2625000000E+00
> 3.7875000000E+00 8.8375000000E+00 -1.2625000000E+00
> 6.3125000000E+00 1.2625000000E+00 -1.2625000000E+00
> 6.3125000000E+00 6.3125000000E+00 -1.2625000000E+00
> 8.8375000000E+00 8.8375000000E+00 -1.2625000000E+00
> 1.2625000000E+00 1.2625000000E+00 1.2625000000E+00
> 1.2625000000E+00 3.7875000000E+00 1.2625000000E+00
> 1.2625000000E+00 6.3125000000E+00 1.2625000000E+00
> 1.2625000000E+00 8.8375000000E+00 1.2625000000E+00
> 3.7875000000E+00 1.2625000000E+00 1.2625000000E+00
> 3.7875000000E+00 3.7875000000E+00 1.2625000000E+00
> 3.7875000000E+00 6.3125000000E+00 1.2625000000E+00
> 3.7875000000E+00 8.8375000000E+00 1.2625000000E+00
> 6.3125000000E+00 1.2625000000E+00 1.2625000000E+00
> 6.3125000000E+00 3.7875000000E+00 1.2625000000E+00
> 6.3125000000E+00 6.3125000000E+00 1.2625000000E+00
> 6.3125000000E+00 8.8375000000E+00 1.2625000000E+00
> 8.8375000000E+00 1.2625000000E+00 1.2625000000E+00
> 8.8375000000E+00 3.7875000000E+00 1.2625000000E+00
> 8.8375000000E+00 6.3125000000E+00 1.2625000000E+00
> 8.8375000000E+00 8.8375000000E+00 1.2625000000E+00
> 1.2625000000E+00 1.2625000000E+00 3.7875000000E+00
> 1.2625000000E+00 3.7875000000E+00 3.7875000000E+00
> 1.2625000000E+00 6.3125000000E+00 3.7875000000E+00
> 1.2625000000E+00 8.8375000000E+00 3.7875000000E+00
> 3.7875000000E+00 1.2625000000E+00 3.7875000000E+00
> 3.7875000000E+00 6.3125000000E+00 3.7875000000E+00
> 3.7875000000E+00 8.8375000000E+00 3.7875000000E+00
> 6.3125000000E+00 1.2625000000E+00 3.7875000000E+00
> 6.3125000000E+00 3.7875000000E+00 3.7875000000E+00
> 6.3125000000E+00 6.3125000000E+00 3.7875000000E+00
> 6.3125000000E+00 8.8375000000E+00 3.7875000000E+00
> 8.8375000000E+00 1.2625000000E+00 3.7875000000E+00
> 8.8375000000E+00 3.7875000000E+00 3.7875000000E+00
> 8.8375000000E+00 6.3125000000E+00 3.7875000000E+00
> 8.8375000000E+00 8.8375000000E+00 3.7875000000E+00
> 1.2625000000E+00 1.2625000000E+00 6.3125000000E+00
> 1.2625000000E+00 3.7875000000E+00 6.3125000000E+00
> 1.2625000000E+00 6.3125000000E+00 6.3125000000E+00
> 1.2625000000E+00 8.8375000000E+00 6.3125000000E+00
> 3.7875000000E+00 1.2625000000E+00 6.3125000000E+00
> 3.7875000000E+00 3.7875000000E+00 6.3125000000E+00
> 3.7875000000E+00 6.3125000000E+00 6.3125000000E+00
> 3.7875000000E+00 8.8375000000E+00 6.3125000000E+00
> 6.3125000000E+00 1.2625000000E+00 6.3125000000E+00
> 6.3125000000E+00 3.7875000000E+00 6.3125000000E+00
> 6.3125000000E+00 6.3125000000E+00 6.3125000000E+00
> 6.3125000000E+00 8.8375000000E+00 6.3125000000E+00
> 8.8375000000E+00 1.2625000000E+00 6.3125000000E+00
> 8.8375000000E+00 3.7875000000E+00 6.3125000000E+00
> 8.8375000000E+00 6.3125000000E+00 6.3125000000E+00
> 8.8375000000E+00 8.8375000000E+00 6.3125000000E+00
> 1.2625000000E+00 3.7875000000E+00 8.8375000000E+00
> 1.2625000000E+00 8.8375000000E+00 8.8375000000E+00
> 3.7875000000E+00 1.2625000000E+00 8.8375000000E+00
> 6.3125000000E+00 3.7875000000E+00 8.8375000000E+00
> 6.3125000000E+00 8.8375000000E+00 8.8375000000E+00
> 8.8375000000E+00 1.2625000000E+00 8.8375000000E+00
> 8.8375000000E+00 6.3125000000E+00 8.8375000000E+00
> xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
> 0.0000000000E+00 9.5431169312E+00 0.0000000000E+00
> 9.5431169312E+00 0.0000000000E+00 0.0000000000E+00
> 9.5431169312E+00 9.5431169312E+00 0.0000000000E+00
> 4.7715584656E+00 4.7715584656E+00 0.0000000000E+00
> 4.7715584656E+00 1.4314675397E+01 0.0000000000E+00
> 1.4314675397E+01 4.7715584656E+00 0.0000000000E+00
> 1.4314675397E+01 1.4314675397E+01 0.0000000000E+00
> 4.7715584656E+00 0.0000000000E+00 4.7715584656E+00
> 4.7715584656E+00 9.5431169312E+00 4.7715584656E+00
> 1.4314675397E+01 0.0000000000E+00 4.7715584656E+00
> 1.4314675397E+01 9.5431169312E+00 4.7715584656E+00
> 0.0000000000E+00 4.7715584656E+00 4.7715584656E+00
> 0.0000000000E+00 1.4314675397E+01 4.7715584656E+00
> 9.5431169312E+00 4.7715584656E+00 4.7715584656E+00
> 9.5431169312E+00 1.4314675397E+01 4.7715584656E+00
> 0.0000000000E+00 0.0000000000E+00 9.5431169312E+00
> 0.0000000000E+00 9.5431169312E+00 9.5431169312E+00
> 9.5431169312E+00 0.0000000000E+00 9.5431169312E+00
> 9.5431169312E+00 9.5431169312E+00 9.5431169312E+00
> 4.7715584656E+00 4.7715584656E+00 9.5431169312E+00
> 4.7715584656E+00 1.4314675397E+01 9.5431169312E+00
> 1.4314675397E+01 4.7715584656E+00 9.5431169312E+00
> 1.4314675397E+01 1.4314675397E+01 9.5431169312E+00
> 4.7715584656E+00 0.0000000000E+00 1.4314675397E+01
> 4.7715584656E+00 9.5431169312E+00 1.4314675397E+01
> 1.4314675397E+01 0.0000000000E+00 1.4314675397E+01
> 1.4314675397E+01 9.5431169312E+00 1.4314675397E+01
> 0.0000000000E+00 4.7715584656E+00 1.4314675397E+01
> 0.0000000000E+00 1.4314675397E+01 1.4314675397E+01
> 9.5431169312E+00 4.7715584656E+00 1.4314675397E+01
> 9.5431169312E+00 1.4314675397E+01 1.4314675397E+01
> 2.3857792328E+00 2.3857792328E+00 -2.3857792328E+00
> 2.3857792328E+00 1.1928896164E+01 -2.3857792328E+00
> 7.1573376984E+00 7.1573376984E+00 -2.3857792328E+00
> 7.1573376984E+00 1.6700454630E+01 -2.3857792328E+00
> 1.1928896164E+01 2.3857792328E+00 -2.3857792328E+00
> 1.1928896164E+01 1.1928896164E+01 -2.3857792328E+00
> 1.6700454630E+01 1.6700454630E+01 -2.3857792328E+00
> 2.3857792328E+00 2.3857792328E+00 2.3857792328E+00
> 2.3857792328E+00 7.1573376984E+00 2.3857792328E+00
> 2.3857792328E+00 1.1928896164E+01 2.3857792328E+00
> 2.3857792328E+00 1.6700454630E+01 2.3857792328E+00
> 7.1573376984E+00 2.3857792328E+00 2.3857792328E+00
> 7.1573376984E+00 7.1573376984E+00 2.3857792328E+00
> 7.1573376984E+00 1.1928896164E+01 2.3857792328E+00
> 7.1573376984E+00 1.6700454630E+01 2.3857792328E+00
> 1.1928896164E+01 2.3857792328E+00 2.3857792328E+00
> 1.1928896164E+01 7.1573376984E+00 2.3857792328E+00
> 1.1928896164E+01 1.1928896164E+01 2.3857792328E+00
> 1.1928896164E+01 1.6700454630E+01 2.3857792328E+00
> 1.6700454630E+01 2.3857792328E+00 2.3857792328E+00
> 1.6700454630E+01 7.1573376984E+00 2.3857792328E+00
> 1.6700454630E+01 1.1928896164E+01 2.3857792328E+00
> 1.6700454630E+01 1.6700454630E+01 2.3857792328E+00
> 2.3857792328E+00 2.3857792328E+00 7.1573376984E+00
> 2.3857792328E+00 7.1573376984E+00 7.1573376984E+00
> 2.3857792328E+00 1.1928896164E+01 7.1573376984E+00
> 2.3857792328E+00 1.6700454630E+01 7.1573376984E+00
> 7.1573376984E+00 2.3857792328E+00 7.1573376984E+00
> 7.1573376984E+00 1.1928896164E+01 7.1573376984E+00
> 7.1573376984E+00 1.6700454630E+01 7.1573376984E+00
> 1.1928896164E+01 2.3857792328E+00 7.1573376984E+00
> 1.1928896164E+01 7.1573376984E+00 7.1573376984E+00
> 1.1928896164E+01 1.1928896164E+01 7.1573376984E+00
> 1.1928896164E+01 1.6700454630E+01 7.1573376984E+00
> 1.6700454630E+01 2.3857792328E+00 7.1573376984E+00
> 1.6700454630E+01 7.1573376984E+00 7.1573376984E+00
> 1.6700454630E+01 1.1928896164E+01 7.1573376984E+00
> 1.6700454630E+01 1.6700454630E+01 7.1573376984E+00
> 2.3857792328E+00 2.3857792328E+00 1.1928896164E+01
> 2.3857792328E+00 7.1573376984E+00 1.1928896164E+01
> 2.3857792328E+00 1.1928896164E+01 1.1928896164E+01
> 2.3857792328E+00 1.6700454630E+01 1.1928896164E+01
> 7.1573376984E+00 2.3857792328E+00 1.1928896164E+01
> 7.1573376984E+00 7.1573376984E+00 1.1928896164E+01
> 7.1573376984E+00 1.1928896164E+01 1.1928896164E+01
> 7.1573376984E+00 1.6700454630E+01 1.1928896164E+01
> 1.1928896164E+01 2.3857792328E+00 1.1928896164E+01
> 1.1928896164E+01 7.1573376984E+00 1.1928896164E+01
> 1.1928896164E+01 1.1928896164E+01 1.1928896164E+01
> 1.1928896164E+01 1.6700454630E+01 1.1928896164E+01
> 1.6700454630E+01 2.3857792328E+00 1.1928896164E+01
> 1.6700454630E+01 7.1573376984E+00 1.1928896164E+01
> 1.6700454630E+01 1.1928896164E+01 1.1928896164E+01
> 1.6700454630E+01 1.6700454630E+01 1.1928896164E+01
> 2.3857792328E+00 7.1573376984E+00 1.6700454630E+01
> 2.3857792328E+00 1.6700454630E+01 1.6700454630E+01
> 7.1573376984E+00 2.3857792328E+00 1.6700454630E+01
> 1.1928896164E+01 7.1573376984E+00 1.6700454630E+01
> 1.1928896164E+01 1.6700454630E+01 1.6700454630E+01
> 1.6700454630E+01 2.3857792328E+00 1.6700454630E+01
> 1.6700454630E+01 1.1928896164E+01 1.6700454630E+01
> xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
> 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
> 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
> 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
> 2.5000000000E-01 2.5000000000E-01 0.0000000000E+00
> 2.5000000000E-01 7.5000000000E-01 0.0000000000E+00
> 7.5000000000E-01 2.5000000000E-01 0.0000000000E+00
> 7.5000000000E-01 7.5000000000E-01 0.0000000000E+00
> 2.5000000000E-01 0.0000000000E+00 2.5000000000E-01
> 2.5000000000E-01 5.0000000000E-01 2.5000000000E-01
> 7.5000000000E-01 0.0000000000E+00 2.5000000000E-01
> 7.5000000000E-01 5.0000000000E-01 2.5000000000E-01
> 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01
> 0.0000000000E+00 7.5000000000E-01 2.5000000000E-01
> 5.0000000000E-01 2.5000000000E-01 2.5000000000E-01
> 5.0000000000E-01 7.5000000000E-01 2.5000000000E-01
> 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
> 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
> 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
> 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
> 2.5000000000E-01 2.5000000000E-01 5.0000000000E-01
> 2.5000000000E-01 7.5000000000E-01 5.0000000000E-01
> 7.5000000000E-01 2.5000000000E-01 5.0000000000E-01
> 7.5000000000E-01 7.5000000000E-01 5.0000000000E-01
> 2.5000000000E-01 0.0000000000E+00 7.5000000000E-01
> 2.5000000000E-01 5.0000000000E-01 7.5000000000E-01
> 7.5000000000E-01 0.0000000000E+00 7.5000000000E-01
> 7.5000000000E-01 5.0000000000E-01 7.5000000000E-01
> 0.0000000000E+00 2.5000000000E-01 7.5000000000E-01
> 0.0000000000E+00 7.5000000000E-01 7.5000000000E-01
> 5.0000000000E-01 2.5000000000E-01 7.5000000000E-01
> 5.0000000000E-01 7.5000000000E-01 7.5000000000E-01
> 1.2500000000E-01 1.2500000000E-01 -1.2500000000E-01
> 1.2500000000E-01 6.2500000000E-01 -1.2500000000E-01
> 3.7500000000E-01 3.7500000000E-01 -1.2500000000E-01
> 3.7500000000E-01 8.7500000000E-01 -1.2500000000E-01
> 6.2500000000E-01 1.2500000000E-01 -1.2500000000E-01
> 6.2500000000E-01 6.2500000000E-01 -1.2500000000E-01
> 8.7500000000E-01 8.7500000000E-01 -1.2500000000E-01
> 1.2500000000E-01 1.2500000000E-01 1.2500000000E-01
> 1.2500000000E-01 3.7500000000E-01 1.2500000000E-01
> 1.2500000000E-01 6.2500000000E-01 1.2500000000E-01
> 1.2500000000E-01 8.7500000000E-01 1.2500000000E-01
> 3.7500000000E-01 1.2500000000E-01 1.2500000000E-01
> 3.7500000000E-01 3.7500000000E-01 1.2500000000E-01
> 3.7500000000E-01 6.2500000000E-01 1.2500000000E-01
> 3.7500000000E-01 8.7500000000E-01 1.2500000000E-01
> 6.2500000000E-01 1.2500000000E-01 1.2500000000E-01
> 6.2500000000E-01 3.7500000000E-01 1.2500000000E-01
> 6.2500000000E-01 6.2500000000E-01 1.2500000000E-01
> 6.2500000000E-01 8.7500000000E-01 1.2500000000E-01
> 8.7500000000E-01 1.2500000000E-01 1.2500000000E-01
> 8.7500000000E-01 3.7500000000E-01 1.2500000000E-01
> 8.7500000000E-01 6.2500000000E-01 1.2500000000E-01
> 8.7500000000E-01 8.7500000000E-01 1.2500000000E-01
> 1.2500000000E-01 1.2500000000E-01 3.7500000000E-01
> 1.2500000000E-01 3.7500000000E-01 3.7500000000E-01
> 1.2500000000E-01 6.2500000000E-01 3.7500000000E-01
> 1.2500000000E-01 8.7500000000E-01 3.7500000000E-01
> 3.7500000000E-01 1.2500000000E-01 3.7500000000E-01
> 3.7500000000E-01 6.2500000000E-01 3.7500000000E-01
> 3.7500000000E-01 8.7500000000E-01 3.7500000000E-01
> 6.2500000000E-01 1.2500000000E-01 3.7500000000E-01
> 6.2500000000E-01 3.7500000000E-01 3.7500000000E-01
> 6.2500000000E-01 6.2500000000E-01 3.7500000000E-01
> 6.2500000000E-01 8.7500000000E-01 3.7500000000E-01
> 8.7500000000E-01 1.2500000000E-01 3.7500000000E-01
> 8.7500000000E-01 3.7500000000E-01 3.7500000000E-01
> 8.7500000000E-01 6.2500000000E-01 3.7500000000E-01
> 8.7500000000E-01 8.7500000000E-01 3.7500000000E-01
> 1.2500000000E-01 1.2500000000E-01 6.2500000000E-01
> 1.2500000000E-01 3.7500000000E-01 6.2500000000E-01
> 1.2500000000E-01 6.2500000000E-01 6.2500000000E-01
> 1.2500000000E-01 8.7500000000E-01 6.2500000000E-01
> 3.7500000000E-01 1.2500000000E-01 6.2500000000E-01
> 3.7500000000E-01 3.7500000000E-01 6.2500000000E-01
> 3.7500000000E-01 6.2500000000E-01 6.2500000000E-01
> 3.7500000000E-01 8.7500000000E-01 6.2500000000E-01
> 6.2500000000E-01 1.2500000000E-01 6.2500000000E-01
> 6.2500000000E-01 3.7500000000E-01 6.2500000000E-01
> 6.2500000000E-01 6.2500000000E-01 6.2500000000E-01
> 6.2500000000E-01 8.7500000000E-01 6.2500000000E-01
> 8.7500000000E-01 1.2500000000E-01 6.2500000000E-01
> 8.7500000000E-01 3.7500000000E-01 6.2500000000E-01
> 8.7500000000E-01 6.2500000000E-01 6.2500000000E-01
> 8.7500000000E-01 8.7500000000E-01 6.2500000000E-01
> 1.2500000000E-01 3.7500000000E-01 8.7500000000E-01
> 1.2500000000E-01 8.7500000000E-01 8.7500000000E-01
> 3.7500000000E-01 1.2500000000E-01 8.7500000000E-01
> 6.2500000000E-01 3.7500000000E-01 8.7500000000E-01
> 6.2500000000E-01 8.7500000000E-01 8.7500000000E-01
> 8.7500000000E-01 1.2500000000E-01 8.7500000000E-01
> 8.7500000000E-01 6.2500000000E-01 8.7500000000E-01
> znucl 8.00000 40.00000 39.00000
>
> ================================================================================
>
> chkinp: Checking input parameters for consistency.
>
> ================================================================================
> == DATASET 1
> ==================================================================
>
> Real(R)+Recip(G) space primitive vectors, cartesian coordinates
> (Bohr,Bohr^-1):
> R(1)= 19.0862339 0.0000000 0.0000000 G(1)= 0.0523938 0.0000000
> 0.0000000
> R(2)= 0.0000000 19.0862339 0.0000000 G(2)= 0.0000000 0.0523938
> 0.0000000
> R(3)= 0.0000000 0.0000000 19.0862339 G(3)= 0.0000000 0.0000000
> 0.0523938
> Unit cell volume ucvol= 6.9528158E+03 bohr^3
> Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
>
> Coarse grid specifications (used for wave-functions):
>
> getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 72 72 72
> ecut(hartree)= 15.000 => boxcut(ratio)= 2.16372
>
> Fine grid specifications (used for densities):
>
> getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 108 108 108
> ecut(hartree)= 35.000 => boxcut(ratio)= 2.12473
>
> --- Pseudopotential description
> ------------------------------------------------
> - pspini: atom type 1 psp file is O.pawlda2
> - pspatm: opening atomic psp file O.pawlda2
> Paw atomic data for element O - Generated by AtomPAW (N. Holzwarth) +
> AtomPAW2Abinit v3.1.1
> 8.00000 6.00000 20070508 znucl, zion, pspdat
> 7 7 1 0 1310 0.00000
> pspcod,pspxc,lmax,lloc,mmax,r2well
> Pseudopotential format is: paw3
> basis_size (lnmax)= 3 (lmn_size= 7), orbitals= 0 1 1
> Spheres core radius: rc_sph= 1.40645950
> 4 radial meshes are used:
> - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1310 , AA= 0.72565E-03 BB=
> 0.58052E-02
> - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1305 , 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
> pspatm: atomic psp has been read and splines computed
>
> - pspini: atom type 2 psp file is Zr.pawlda2
> - pspatm: opening atomic psp file Zr.pawlda2
> Paw atomic data for element Zr - Generated by AtomPAW (N. Holzwarth) +
> AtomPAW2Abinit v3.1.1
> 40.00000 12.00000 20070601 znucl, zion, pspdat
> 7 7 2 0 1443 0.00000
> pspcod,pspxc,lmax,lloc,mmax,r2well
> Pseudopotential format is: paw3
> basis_size (lnmax)= 5 (lmn_size= 15), orbitals= 0 0 1 2 2
> Spheres core radius: rc_sph= 2.00272065
> 4 radial meshes are used:
> - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1443 , AA= 0.16374E-03 BB=
> 0.65496E-02
> - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1438 , AA= 0.16374E-03 BB=
> 0.65496E-02
> - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1504 , AA= 0.16374E-03 BB=
> 0.65496E-02
> - mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1683 , AA= 0.16374E-03 BB=
> 0.65496E-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
> pspatm: atomic psp has been read and splines computed
>
> - pspini: atom type 3 psp file is Y.pawlda2
> - pspatm: opening atomic psp file Y.pawlda2
> Paw atomic data for element Y - Generated by AtomPAW (N. Holzwarth) +
> AtomPAW2Abinit v3.1.1
> 39.00000 11.00000 20070601 znucl, zion, pspdat
> 7 7 2 0 1442 0.00000
> pspcod,pspxc,lmax,lloc,mmax,r2well
> Pseudopotential format is: paw3
> basis_size (lnmax)= 5 (lmn_size= 15), orbitals= 0 0 1 2 2
> Spheres core radius: rc_sph= 2.00288345
> 4 radial meshes are used:
> - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1442 , AA= 0.16764E-03 BB=
> 0.65379E-02
> - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1437 , AA= 0.16764E-03 BB=
> 0.65379E-02
> - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1513 , AA= 0.16764E-03 BB=
> 0.65379E-02
> - mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1683 , AA= 0.16764E-03 BB=
> 0.65379E-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
> pspatm: atomic psp has been read and splines computed
>
> 7.08632448E+05 ecore*ucvol(ha*bohr**3)
> --------------------------------------------------------------------------------
>
> P newkpt: treating 384 bands with npw= 9655 for ikpt= 1 by node 0
>
> setup2: Arith. and geom. avg. npw (full set) are 19309.000 19309.000
>
> ================================================================================
>
> iter Etot(hartree) deltaE(h) residm nres2 diffor
> maxfor
> ETOT 1 -2482.0151409895 -2.482E+03 1.569E-02 6.314E+03 3.432E-01
> 3.432E-01
> ETOT 2 -2470.8939569886 1.112E+01 1.991E-02 2.062E+03 4.536E-01
> 4.569E-01
> ETOT 3 -2465.4335638966 5.460E+00 3.747E-03 6.063E+02 3.550E-01
> 1.521E-01
> ETOT 4 -2463.6061046407 1.827E+00 5.236E-03 1.145E+02 7.867E-01
> 6.346E-01
> ETOT 5 -2463.3320903699 2.740E-01 6.653E-03 5.641E+01 1.046E+00
> 4.115E-01
> ETOT 6 -2463.8285662163 -4.965E-01 1.230E-03 1.878E+01 2.510E-01
> 1.717E-01
> ETOT 7 -2463.8514193452 -2.285E-02 3.194E-04 9.338E+00 7.262E-02
> 1.269E-01
> ETOT 8 -2463.8454765452 5.943E-03 6.530E-04 1.312E+00 1.071E-01
> 7.538E-02
> ETOT 9 -2463.8400780016 5.399E-03 2.016E-04 8.136E-01 5.424E-02
> 6.398E-02
> ETOT 10 -2463.8521477721 -1.207E-02 1.764E-04 2.423E-01 2.703E-02
> 8.558E-02
> ETOT 11 -2463.8481285339 4.019E-03 8.855E-05 1.396E-01 3.226E-02
> 9.455E-02
> ETOT 12 -2463.8504933995 -2.365E-03 8.274E-05 1.924E-01 2.836E-02
> 1.151E-01
> ETOT 13 -2463.8503504832 1.429E-04 3.765E-05 3.881E-02 4.785E-02
> 8.863E-02
> ETOT 14 -2463.8505512156 -2.007E-04 3.314E-05 1.123E-02 9.970E-03
> 9.533E-02
> ETOT 15 -2463.8506697430 -1.185E-04 2.256E-05 6.538E-03 1.733E-03
> 9.379E-02
> ETOT 16 -2463.8506631535 6.589E-06 2.777E-05 1.924E-03 2.575E-03
> 9.506E-02
>
>
>
>
>
>
>
>


--
##############################################################
Francois Bottin tel: 01 69 26 41 73
CEA/DIF fax: 01 69 26 70 77
BP 12 Bruyeres-le-Chatel email: Francois.Bottin@cea.fr
##############################################################


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