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Re: [abinit-forum] Ni surface


Chronological Thread 
  • From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] Ni surface
  • Date: Tue, 20 Jun 2006 18:15:29 +0200
  • Domainkey-signature: a=rsa-sha1; q=dns; c=nofws; s=beta; d=gmail.com; h=received:message-id:date:from:to:subject:in-reply-to:mime-version:content-type:content-transfer-encoding:content-disposition:references; b=bimqTf/iXnpbEsqbskPti7xaQZXGN8UE2CNKGY0WGDRmysIzWO8NSDhcEWQy0niDjf26kP/2x8RW9OFGw9G1OrDjvZIwWRKehunOjbuzHhNkluRaIlfLA2T1TDjKaAX5oAqhBoV57XmPcV6yPBGVjhGEz7Zo4Y1CcSGM5+gQ0GE=
If you can't use iprcel you can try to optimize your preconditioner.
Since your celle contain a lot of vacuum and few atoms you must try a
smaller diemac. It will leed to better result. Otherwise, choosing a
better scf algorithm is a fine advice. You might try iscf=4 or iscf=7
(if you use abinit 5.x ).
If all those option fails, you can also try a large tsmear but it will
inpact the reliability of your computation. Endly if time don't
matters that much using a very small diemix will be fine.

In order to choose the best diemix you can run a computation without
spins and with iprcel. If you choose for instance iprcel 45 you have
to do 6 step only. You can find in the abinit log the larger value of
the dielectric matrix. Imagine it is 23. The inverse of 23 is
0.0434... So using diemix 0.043 (or a little bit smaller) is a safe
choice and will lead to converged results. It just require time....
Obviously if the largest value in the dielectric matrix is 10^4 you
will have to wait for ages...

Hope this is clear :-)

Regards

PMA

On 6/20/06, avanderg <avanderg@mines.edu> wrote:
Dear Masayoshi,
I have already tried iprcel=49 (because of the ML) and gotten some
errors about inconsistancy of variables :

chkint: ERROR -
Context : the value of the variable nsppol is 4.
Context : the value of the variable occopt is 0.
The value of the input variable iprcel is 49, while it must be
equal to 0
Action : you should change one of the input variables iprcel,
nsppol or occopt.

The thing is I had been using occopt =4 and nsppol =2 so I was
confused. So I went back and double checked the iprcel definition
online and found at the bottom:

For nsppol <http://www.abinit.org/Infos_v4.6/varbas.html#nsppol>=2
with metallic occopt
<http://www.abinit.org/Infos_v4.6/varbas.html#occopt>, only *iprcel*=0
is allowed.

So since I am doing Nickel and have to treat spin I had disregarded
using anything other than the default for iprcel.

And since your email I searched the ML in more depth and didn't find
anything that would help.

Abram

Masayoshi Mikami wrote:

> Dear Abram,
>
> How about setting "iprcel" as 4x, 5x or 6x (e.g. 49) ?
> http://www.abinit.org/Infos_v4.6/vargs.html#iprcel
> Kindly dig in the ML archive by the keyword, as well.
>
> Good luck,
> Masayoshi
>
> On 2006/06/20, at 6:17, avanderg wrote:
>
>> Hello All,
>>
>> I have been trying to optimize the geometry of a three layer Ni slab
>> with a vacuum slab. I have been unable to get this system to
>> converge for the geometry optimization. I first ran convergence
>> tests for the system before geometry optimization to get reasonable
>> values of ecut, the k points and tsmear. Since I have been trying
>> to run the geometry optimization I have changed many parameters but
>> I still am having problems with the convergence. The error I have
>> been seeing is:
>>
>> scfcge: WARNING -
>> Potential-based CG line minimization has trouble to converge.
>>
>> and
>>
>> scfcge : ERROR -
>> Potential-based CG line minimization not converged after 13 restarts.
>> Action : read the eventual warnings about lack of convergence.
>> Some might be relevant. Otherwise, raise nband.
>>
>> Trying to take this into account (and the FAQ) I have used up to 130
>> bands for the 3 Nickel atoms (which only has 10 valence electrons
>> each) which seems extremely large to me. I have also started to use
>> non-defalut values of nline and nnsclo. I have also used different
>> convergence parameters using both tolvrs and toldfe as well for
>> tolmxf. I have also tried using the initial locations of the atoms
>> as the expected final result (from literature) and using the bulk
>> spacing. I have also used both the Broyden and CG values for
>> ionmov. It basically comes down to the fact that I have tried many
>> things that have been mentioned in past forum posts for surface
>> calculations for transition state metals. These calculations also
>> invariably take a large amount of computation time (days). I would
>> really appreciate some help. Below I have included one of my most
>> recent input files and I have also attached my output file since my
>> log file is so large (scfcge is the only warning I am getting).
>>
>> Thank you
>>
>> Abram Van Der Geest
>>
>>
>> --INPUT--------
>> #I'm trying to get the ground stat of the Ni 111 surface
>> #optimizing the surface
>>
>> #kpts
>> kptopt 1
>> kptrlatt 9 0 0
>> 0 9 0
>> 0 0 1
>> shiftk 0.0 0.0 0.0
>>
>> #geo opt
>> optcell 0
>> tolmxf 1.0d-5
>> ionmov 2
>> ntime 15
>>
>> #metal
>> occopt 4 #use first cold smearing option
>> tsmear 0.003 # d electrons should have smaller tsmear
>>
>> nband 75
>>
>> #magnetized
>> nsppol 2 #treat spin
>> spinat 0.0 0.0 3.0 #break spin symmetry of atom 1
>> 0.0 0.0 3.0 #break spin symmetry of atom 2
>> 0.0 0.0 3.0 #break spin symmetry of atom 3
>>
>> #def of super cell
>> acell 2*3.25564 9.796022881
>> rprim 1.0 -1.0 0.0
>> 0.0 1.0 -1.0
>> 1.0 1.0 1.0
>> ckprim 0
>>
>> #def of atom type
>> ntypat 1 #one type of atom
>> znucl 28 #and it is Ni
>> natom 3 #number of atoms per supercell
>> typat 3*1 #the first three atoms are nickel
>>
>> xred 1/3 2/3 0.78065362 #the 1st atom is at origin
>> 2/3 1/3 0.0 #location of second atom
>> 1.0 1.0 0.21934638 #location of atom 3
>>
>> #Misc
>> toldfe 1.0d-5 #scf tolerance (total E)
>> prtwfk 1
>> getwfk -1 #get wfk from earlier run
>> ixc 1 #LDA approx
>> diemac 1.0d6 #preconditioner for a metal
>> nstep 100 #max number of scf cycles
>> ecut 25 #energy cut off for plane waves
>> diemix 0.05
>>
>> nline 6
>> nnsclo 3
>>
>>
>> Version 4.6.5 of ABINIT
>> (sequential version, prepared for a P6/Linux computer)
>>
>> Copyright (C) 1998-2005 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/Infos/copyright 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/Infos/contributors.
>> Please read ~ABINIT/Infos/acknowledgments.html for suggested
>> acknowledgments of the ABINIT effort.
>> For more information, see http://www.abinit.org .
>>
>> Starting date : Tue 6 Jun 2006.
>>
>> - input file -> Ni111_3l.in
>> - output file -> Ni111_3l_atloc.out
>> - root for input files -> Ni111i
>> - root for output files -> Ni111o
>>
>>
>> Symmetries : space group P-3 m 1 (#164); Bravais hP (primitive hexag.)
>> ======================================================================
>> ==========
>> Values of the parameters that define the memory need of the present
>> run
>> intxc = 0 ionmov = 2 iscf = 5 ixc
>> = 1
>> lmnmax = 2 lnmax = 2 mband = 75 mffmem
>> = 1
>> P mgfft = 80 mkmem = 12 mpssoang= 3 mpw
>> = 1875
>> mqgrid = 1201 natom = 3 nfft = 46080 nkpt
>> = 12
>> nloalg = 4 nspden = 2 nspinor = 1 nsppol
>> = 2
>> nsym = 12 n1xccc = 2501 ntypat = 1 occopt
>> = 4
>> ======================================================================
>> ==========
>> P This job should need less than 68.192 Mbytes
>> of memory.
>> Rough estimation (10% accuracy) of disk space for files :
>> WF disk file : 51.500 Mbytes ; DEN or POT disk file :
>> 0.705 Mbytes.
>> ======================================================================
>> ==========
>>
>> -outvars: echo values of preprocessed input variables --------
>> acell 3.2556400000E+00 3.2556400000E+00 9.7960228810E+00 Bohr
>> amu 5.86900000E+01
>> diemix 5.00000000E-02
>> ecut 2.50000000E+01 Hartree
>> getwfk -1
>> ionmov 2
>> istwfk 2 0 0 0 0 0 0 0 0 0
>> 0 0
>> kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
>> 1.11111111E-01 0.00000000E+00 0.00000000E+00
>> 2.22222222E-01 0.00000000E+00 0.00000000E+00
>> 3.33333333E-01 0.00000000E+00 0.00000000E+00
>> 4.44444444E-01 0.00000000E+00 0.00000000E+00
>> 1.11111111E-01 1.11111111E-01 0.00000000E+00
>> 2.22222222E-01 1.11111111E-01 0.00000000E+00
>> 3.33333333E-01 1.11111111E-01 0.00000000E+00
>> 4.44444444E-01 1.11111111E-01 0.00000000E+00
>> 2.22222222E-01 2.22222222E-01 0.00000000E+00
>> 3.33333333E-01 2.22222222E-01 0.00000000E+00
>> 3.33333333E-01 3.33333333E-01 0.00000000E+00
>> kptrlen 1.69672093E+01
>> kptopt 1
>> kptrlatt 9 0 0 0 9 0 0 0 1
>> P mkmem 12
>> natom 3
>> nband 75
>> ngfft 24 24 80
>> nkpt 12
>> nline 6
>> nnsclo 3
>> nspden 2
>> nsppol 2
>> nstep 100
>> nsym 12
>> ntime 15
>> ntypat 1
>> occ 1.000000 1.000000 1.000000 1.000000 1.000000
>> 1.000000
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>> 1.000000
>> 1.000000 1.000000 1.000000 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 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 0.000000
>> 1.000000 1.000000 1.000000 1.000000 1.000000
>> 1.000000
>> 1.000000 1.000000 1.000000 1.000000 1.000000
>> 1.000000
>> 1.000000 1.000000 1.000000 0.000000 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 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
>> 1.000000 1.000000 1.000000 1.000000 1.000000
>> 1.000000
>> 1.000000 1.000000 1.000000 1.000000 1.000000
>> 1.000000
>> 1.000000 1.000000 1.000000 0.000000 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 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
>> 1.000000 1.000000 1.000000 1.000000 1.000000
>> 1.000000
>> 1.000000 1.000000 1.000000 1.000000 1.000000
>> 1.000000
>> 1.000000 1.000000 1.000000 0.000000 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 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
>> 1.000000 1.000000 1.000000 1.000000 1.000000
>> 1.000000
>> 1.000000 1.000000 1.000000 1.000000 1.000000
>> 1.000000
>> 1.000000 1.000000 1.000000 0.000000 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 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
>> 1.000000 1.000000 1.000000 1.000000 1.000000
>> 1.000000
>> 1.000000 1.000000 1.000000 1.000000 1.000000
>> 1.000000
>> 1.000000 1.000000 1.000000 0.000000 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 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
>> 1.000000 1.000000 1.000000 1.000000 1.000000
>> 1.000000
>> 1.000000 1.000000 1.000000 1.000000 1.000000
>> 1.000000
>> 1.000000 1.000000 1.000000 0.000000 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 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
>> 1.000000 1.000000 1.000000 1.000000 1.000000
>> 1.000000
>> 1.000000 1.000000 1.000000 1.000000 1.000000
>> 1.000000
>> 1.000000 1.000000 1.000000 0.000000 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 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 4
>> rprim 1.0000000000E+00 -1.0000000000E+00 0.0000000000E+00
>> 0.0000000000E+00 1.0000000000E+00 -1.0000000000E+00
>> 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00
>> spgroup 164
>> spinat 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
>> 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
>> 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
>> symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0
>> 0 0 -1
>> -1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0
>> 0 0 -1
>> 0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0
>> 0 0 -1
>> 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0
>> 0 0 -1
>> -1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0
>> 0 0 -1
>> 1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0
>> 0 0 -1
>> tnons 0.0000000 0.0000000 0.0000000 0.3333333
>> -0.3333333 0.0000000
>> 0.0000000 0.0000000 0.0000000 0.3333333
>> -0.3333333 0.0000000
>> 0.0000000 0.0000000 0.0000000 0.3333333
>> -0.3333333 0.0000000
>> 0.0000000 0.0000000 0.0000000 0.3333333
>> -0.3333333 0.0000000
>> 0.0000000 0.0000000 0.0000000 0.3333333
>> -0.3333333 0.0000000
>> 0.0000000 0.0000000 0.0000000 0.3333333
>> -0.3333333 0.0000000
>> tolmxf 1.00000000E-05
>> tolvrs 1.00000000E-05
>> tsmear 3.00000000E-03 Hartree
>> typat 1 1 1
>> wtk 0.01235 0.07407 0.07407 0.07407
>> 0.07407 0.07407
>> 0.14815 0.14815 0.07407 0.07407
>> 0.14815 0.02469
>> xangst 4.6210474319E+00 4.6210474319E+00 2.8982369374E+00
>> 1.1485403297E+00 -5.7427016486E-01 -5.7427016486E-01
>> 2.8598652926E+00 1.1370547980E+00 -5.8575569656E-01
>> xcart 8.7325140570E+00 8.7325140570E+00 5.4768740570E+00
>> 2.1704266667E+00 -1.0852133333E+00 -1.0852133333E+00
>> 5.4043621573E+00 2.1487221573E+00 -1.1069178427E+00
>> xred 3.3333333333E-01 6.6666666667E-01 7.8065362000E-01
>> 6.6666666667E-01 3.3333333333E-01 0.0000000000E+00
>> 1.0000000000E+00 1.0000000000E+00 2.1934638000E-01
>> znucl 28.00000
>>
>> ======================================================================
>> ==========
>>
>> chkinp: Checking input parameters for consistency.
>>
>> ======================================================================
>> ==========
>> == DATASET 1
>> ==================================================================
>>
>> Real(R)+Recip(G) space primitive vectors, cartesian coordinates
>> (Bohr,Bohr^-1):
>> R(1)= 3.2556400 -3.2556400 0.0000000 G(1)= 0.2047728 -0.1023864
>> -0.1023864
>> R(2)= 0.0000000 3.2556400 -3.2556400 G(2)= 0.1023864 0.1023864
>> -0.2047728
>> R(3)= 9.7960229 9.7960229 9.7960229 G(3)= 0.0340274
>> 0.0340274 0.0340274
>> Unit cell volume ucvol= 3.1148978E+02 bohr^3
>> Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02
>> degrees
>>
>> getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 80
>> ecut(hartree)= 25.000 => boxcut(ratio)= 2.09481
>>
>> --- Pseudopotential description
>> ------------------------------------------------
>> - pspini: atom type 1 psp file is ../../../PseudoPot/28ni.pspnc
>> - pspatm: opening atomic psp file ../../../PseudoPot/28ni.pspnc
>> Troullier-Martins psp for element Ni Thu Oct 27 17:35:45
>> EDT 1994
>> 28.00000 10.00000 940714 znucl, zion, pspdat
>> 1 1 2 0 2001 0.00000
>> pspcod,pspxc,lmax,lloc,mmax,r2well
>> 0 3.208 7.754 0 2.9454613 l,e99.0,e99.9,nproj,rcpsp
>> 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1,
>> ekb2, epsatm
>> 1 1.322 4.017 1 2.9454613 l,e99.0,e99.9,nproj,rcpsp
>> 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1,
>> ekb2, epsatm
>> 2 19.888 25.467 1 2.2939080 l,e99.0,e99.9,nproj,rcpsp
>> 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1,
>> ekb2, epsatm
>> 1.28166113122492 4.34983513722262 7.99170458696768
>> rchrg,fchrg,qchrg
>> pspatm: epsatm= 55.54189636
>> --- l ekb(1:nproj) -->
>> 1 0.797683
>> 2 -7.688688
>> pspatm: atomic psp has been read and splines computed
>>
>> 4.99877067E+03 ecore*ucvol
>> (ha*bohr**3)
>> ----------------------------------------------------------------------
>> ----------
>>
>> P newkpt: treating 75 bands with npw= 932 for ikpt= 1
>> P newkpt: treating 75 bands with npw= 1845 for ikpt= 2
>> P newkpt: treating 75 bands with npw= 1851 for ikpt= 3
>> P newkpt: treating 75 bands with npw= 1871 for ikpt= 4
>> P newkpt: treating 75 bands with npw= 1875 for ikpt= 5
>> P newkpt: treating 75 bands with npw= 1857 for ikpt= 6
>> P newkpt: treating 75 bands with npw= 1861 for ikpt= 7
>> P newkpt: treating 75 bands with npw= 1875 for ikpt= 8
>> P newkpt: treating 75 bands with npw= 1854 for ikpt= 9
>> P newkpt: treating 75 bands with npw= 1849 for ikpt= 10
>> P newkpt: treating 75 bands with npw= 1856 for ikpt= 11
>> P newkpt: treating 75 bands with npw= 1833 for ikpt= 12
>> P newkpt: treating 75 bands with npw= 932 for ikpt= 1
>> P newkpt: treating 75 bands with npw= 1845 for ikpt= 2
>> P newkpt: treating 75 bands with npw= 1851 for ikpt= 3
>> P newkpt: treating 75 bands with npw= 1871 for ikpt= 4
>> P newkpt: treating 75 bands with npw= 1875 for ikpt= 5
>> P newkpt: treating 75 bands with npw= 1857 for ikpt= 6
>> P newkpt: treating 75 bands with npw= 1861 for ikpt= 7
>> P newkpt: treating 75 bands with npw= 1875 for ikpt= 8
>> P newkpt: treating 75 bands with npw= 1854 for ikpt= 9
>> P newkpt: treating 75 bands with npw= 1849 for ikpt= 10
>> P newkpt: treating 75 bands with npw= 1856 for ikpt= 11
>> P newkpt: treating 75 bands with npw= 1833 for ikpt= 12
>>
>> setup2: Arith. and geom. avg. npw (full set) are 1859.815
>> 1859.784
>>
>> ======================================================================
>> ==========
>>
>> BROYDEN STEP NUMBER 0
>> ------------------------------------------------------
>>
>> iter Etot(hartree) deltaE(h) residm vres2 diffor
>> maxfor magn
>> ETOT 1 -121.28198790247 -1.21E+02 6.19E-03 2.67E+04 1.0E+00
>> 1.04E+00 0.000
>> ETOT 2 -121.58867655653 -3.07E-01 3.38E-04 2.45E+04 6.2E-02
>> 9.76E-01 0.000
>> ETOT 3 -115.34450858804 6.24E+00 4.52E-03 1.36E+05 1.2E+00
>> 2.27E-01 25.16
>> ETOT 4 -124.72446469430 -9.38E+00 8.49E-05 2.02E+04 5.4E-01
>> 3.16E-01 4.631
>> ETOT 5 -124.96062422481 -2.36E-01 9.53E-05 1.91E+04 2.2E-01
>> 9.33E-02 7.881
>> ETOT 6 -125.19808243687 -2.37E-01 1.54E-05 1.22E+04 8.9E-02
>> 1.82E-01 1.383
>> ETOT 7 -125.72554218331 -5.27E-01 2.00E-05 7.95E+03 2.4E-01
>> 5.73E-02 2.590
>> ETOT 8 -125.72949984163 -3.96E-03 1.09E-06 7.14E+03 4.8E-03
>> 5.25E-02 1.291
>> ETOT 9 -125.72859405994 9.06E-04 1.60E-07 7.93E+03 1.5E-02
>> 6.77E-02 1.866
>> ETOT 10 -125.72602028730 2.57E-03 1.03E-08 8.04E+03 2.0E-03
>> 6.57E-02 1.854
>> ETOT 11 -125.74397798627 -1.80E-02 1.65E-06 2.13E+03 7.4E-02
>> 1.40E-01 3.678
>> ETOT 12 -125.76692832416 -2.30E-02 2.30E-07 5.43E+03 4.2E-02
>> 9.73E-02 1.909
>> ETOT 13 -125.76408376605 2.84E-03 5.60E-10 5.24E+03 6.5E-03
>> 1.04E-01 2.435
>> ETOT 14 -125.76841872018 -4.33E-03 5.61E-08 5.59E+03 9.8E-03
>> 9.41E-02 1.855
>> ETOT 15 -125.77048871047 -2.07E-03 9.32E-08 5.60E+03 2.8E-03
>> 9.13E-02 1.861
>> ETOT 16 -125.76987558769 6.13E-04 1.58E-06 5.91E+03 1.2E-02
>> 7.88E-02 1.624
>> ETOT 17 -125.77232922086 -2.45E-03 7.35E-08 5.70E+03 6.0E-03
>> 8.48E-02 1.829
>> ETOT 18 -125.77121224074 1.12E-03 3.08E-07 5.61E+03 5.2E-03
>> 9.00E-02 1.865
>> ETOT 19 -125.77199385953 -7.82E-04 3.08E-07 5.75E+03 6.6E-03
>> 8.35E-02 1.794
>> ETOT 20 -125.77178316858 2.11E-04 1.47E-07 5.62E+03 5.4E-03
>> 8.89E-02 1.868
>> ETOT 21 -125.78068814719 -8.90E-03 4.62E-07 5.27E+03 7.3E-03
>> 8.16E-02 1.878
>> ETOT 22 -125.85732426474 -7.66E-02 6.15E-05 5.49E+02 6.8E-02
>> 1.39E-02 2.593
>> ETOT 23 -125.85670920846 6.15E-04 4.16E-06 7.65E+02 2.9E-03
>> 1.10E-02 1.852
>> ETOT 24 -125.86232680956 -5.62E-03 8.85E-06 1.75E+02 2.0E-02
>> 8.55E-03 2.029
>> ETOT 25 -125.86306955337 -7.43E-04 5.91E-07 1.84E+02 2.0E-03
>> 6.58E-03 2.009
>> ETOT 26 -125.86429575514 -1.23E-03 1.45E-06 2.11E+02 5.5E-03
>> 1.11E-03 1.888
>> ETOT 27 -125.86387274840 4.23E-04 1.64E-08 2.19E+02 1.5E-03
>> 2.62E-03 1.862
>> ETOT 28 -125.86019728701 3.68E-03 6.07E-07 3.23E+02 5.4E-03
>> 2.78E-03 1.225
>> ETOT 29 -125.86296332241 -2.77E-03 1.08E-06 2.13E+02 9.0E-03
>> 6.20E-03 1.891
>> ETOT 30 -125.86365322237 -6.90E-04 2.98E-07 2.22E+02 5.8E-03
>> 4.06E-04 1.784
>> ETOT 31 -125.86571834359 -2.07E-03 2.27E-09 1.48E+02 1.7E-04
>> 2.32E-04 2.008
>> ETOT 32 -125.86562771038 9.06E-05 1.68E-08 1.58E+02 1.0E-03
>> 7.64E-04 1.977
>> ETOT 33 -125.86567424238 -4.65E-05 1.69E-08 1.48E+02 1.3E-03
>> 5.40E-04 2.012
>> ETOT 34 -125.86531441046 3.60E-04 4.58E-08 1.76E+02 2.1E-03
>> 1.51E-03 1.935
>> ETOT 35 -125.86577347674 -4.59E-04 1.56E-09 1.55E+02 1.2E-03
>> 3.44E-04 2.016
>> ETOT 36 -125.86586337462 -8.99E-05 1.37E-10 1.54E+02 3.4E-04
>> 6.85E-04 2.013
>> ETOT 37 -125.86493033110 9.33E-04 8.93E-09 2.01E+02 3.0E-03
>> 3.70E-03 1.898
>> ETOT 38 -125.86560970875 -6.79E-04 1.70E-08 1.57E+02 3.7E-03
>> 2.22E-05 2.030
>> ETOT 39 -125.86491753672 6.92E-04 1.39E-08 2.02E+02 3.7E-03
>> 3.72E-03 1.897
>> ETOT 40 -125.86585656595 -9.39E-04 7.84E-09 1.59E+02 2.7E-03
>> 1.06E-03 2.015
>> ETOT 41 -125.86586869156 -1.21E-05 8.65E-11 1.53E+02 3.4E-04
>> 7.13E-04 2.013
>> ETOT 42 -125.86511417425 7.55E-04 7.17E-09 1.94E+02 2.7E-03
>> 3.42E-03 1.913
>> ETOT 43 -125.86586836031 -7.54E-04 6.64E-09 1.57E+02 2.5E-03
>> 9.62E-04 2.014
>> ETOT 44 -125.86588950916 -2.11E-05 1.32E-11 1.53E+02 1.3E-04
>> 8.33E-04 2.012
>> ETOT 45 -125.86523070686 6.59E-04 5.75E-09 1.89E+02 2.4E-03
>> 3.24E-03 1.923
>> ETOT 46 -125.86589438597 -6.64E-04 5.33E-09 1.55E+02 2.2E-03
>> 9.97E-04 2.013
>> ETOT 47 -125.86592209085 -2.77E-05 2.88E-12 1.55E+02 1.5E-04
>> 1.14E-03 2.012
>> ETOT 48 -125.86519178979 7.30E-04 6.44E-09 1.92E+02 2.6E-03
>> 3.73E-03 1.921
>> ETOT 49 -125.86592196182 -7.30E-04 6.17E-09 1.56E+02 2.5E-03
>> 1.25E-03 2.013
>> ETOT 50 -125.86593085578 -8.89E-06 1.73E-11 1.55E+02 5.6E-05
>> 1.20E-03 2.012
>> ETOT 51 -125.86533376246 5.97E-04 5.21E-09 1.86E+02 2.3E-03
>> 3.52E-03 1.933
>> ETOT 52 -125.86593216360 -5.98E-04 5.03E-09 1.56E+02 2.2E-03
>> 1.27E-03 2.012
>> ETOT 53 -125.86594919418 -1.70E-05 6.61E-13 1.55E+02 1.0E-04
>> 1.38E-03 2.012
>> ETOT 54 -125.86533261219 6.17E-04 5.29E-09 1.87E+02 2.4E-03
>> 3.73E-03 1.934
>> ETOT 55 -125.86594959815 -6.17E-04 5.15E-09 1.56E+02 2.3E-03
>> 1.43E-03 2.012
>> ETOT 56 -125.86595566932 -6.07E-06 5.19E-12 1.56E+02 3.7E-05
>> 1.46E-03 2.012
>> ETOT 57 -125.86535477573 6.01E-04 5.33E-09 1.86E+02 2.4E-03
>> 3.84E-03 1.936
>> ETOT 58 -125.86595546538 -6.01E-04 5.27E-09 1.57E+02 2.3E-03
>> 1.50E-03 2.012
>> ETOT 59 -125.86595502059 4.45E-07 9.75E-12 1.57E+02 2.5E-05
>> 1.52E-03 2.012
>> ETOT 60 -125.86595459081 4.30E-07 4.82E-14 1.57E+02 1.8E-05
>> 1.54E-03 2.012
>> ETOT 61 -125.86595424052 3.50E-07 7.74E-14 1.57E+02 1.2E-05
>> 1.55E-03 2.012
>> ETOT 62 -125.86595397372 2.67E-07 3.96E-14 1.57E+02 8.7E-06
>> 1.56E-03 2.012
>
>





--
Pierre-Matthieu Anglade

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