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- From: Josef Zwanziger <jzwanzig@gmail.com>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] ecutsm and stress
- Date: Tue, 7 Apr 2009 12:34:02 -0300
- Domainkey-signature: a=rsa-sha1; c=nofws; d=gmail.com; s=gamma; h=mime-version:in-reply-to:references:date:message-id:subject:from:to :content-type:content-transfer-encoding; b=X81xpkJZU9PyDtxhZJlt6pm8l2+lBekkbESCfd6F5crrFzW3bfuEeZNsIxS/0iYZnD eIcP14SQM7bUkzlkZhFxqVa5utVWXUAueXbk4cAZa3pnZGI8TmlM0cKAclJDxc5jdLL+ yQxUr1gBzInIl/QXtHbsMfbuKp7rQJeXPIMSk=
Hi, Don Hamann answered this question on the forum a few months ago.
What you are seeing is normal. After optimization I typically leave
ecutsm to whatever I used for the optcell run, for all subsequent
calculations.
Joe
On Tue, Apr 7, 2009 at 10:46 AM, Emmanuel Arras <emmanuel.arras@cea.fr> wrote:
> I have a problem with ecutsm and stress. I use Aluminium with HGH Krack
> pseudo as an exemple (files attached)
> The sheme I use is the following :
> - Dataset 1 : full relaxation (optcell 2) with ecut 61 Ry, ecutsm 1 Ry,
> dilatmx 1.2
> - Dataset 2 : use dataset 1 cell, and compute total energy (optcell 0) with
> ecut 61.0 Ry, ecutsm 0 Ry
> - Dataset 3 : use dataset 1 cell, and compute total energy (optcell 0) with
> ecut 60.5 Ry, ecutsm 0 Ry
> - Dataset 4 : use dataset 1 cell, and compute total energy (optcell 0) with
> ecut 60.0 Ry, ecutsm 0 Ry
> The cutoff is completely converged at 60 Ry ( better than 0.03 mHa / atom).
>
> The stress tensors I get for the 4 datasets are the following :
>
> ________________________________
> =DATASET 1========================================================
> -Cartesian components of stress tensor (GPa) [Pressure= 6.4834E-06
> GPa]
> - sigma(1 1)= -6.48337726E-06 sigma(3 2)= 0.00000000E+00
> - sigma(2 2)= -6.48337716E-06 sigma(3 1)= 0.00000000E+00
> - sigma(3 3)= -6.48337709E-06 sigma(2 1)= 0.00000000E+00
>
> =DATASET 2========================================================
> -Cartesian components of stress tensor (GPa) [Pressure= -1.5177E-02
> GPa]
> - sigma(1 1)= 1.51766871E-02 sigma(3 2)= 0.00000000E+00
> - sigma(2 2)= 1.51766871E-02 sigma(3 1)= 0.00000000E+00
> - sigma(3 3)= 1.51766871E-02 sigma(2 1)= 0.00000000E+00
>
> =DATASET 3========================================================
> -Cartesian components of stress tensor (GPa) [Pressure= -1.5484E-02
> GPa]
> - sigma(1 1)= 1.54841346E-02 sigma(3 2)= 0.00000000E+00
> - sigma(2 2)= 1.54841346E-02 sigma(3 1)= 0.00000000E+00
> - sigma(3 3)= 1.54841346E-02 sigma(2 1)= 0.00000000E+00
>
> =DATASET 4========================================================
> -Cartesian components of stress tensor (GPa) [Pressure= -1.5770E-02
> GPa]
> - sigma(1 1)= 1.57695987E-02 sigma(3 2)= 0.00000000E+00
> - sigma(2 2)= 1.57695987E-02 sigma(3 1)= 0.00000000E+00
> - sigma(3 3)= 1.57695987E-02 sigma(2 1)= 0.00000000E+00
> ________________________________
>
> Now my problem : I don't understand why there is such a strong discrepency
> between the calculations for the components of stress tensor between "with
> ecutsm" and "without ecutsm". I get that the basis is not the same, and that
> the equilibrium parameter shoult not be the same, but I don't understand why
> none of the results for 61Ry, 60.5Ry and 60 Ry reproduce better 61 Ry +
> ecutsm 1 Ry...
>
> If I redo the same calculations with 101, 100.5 and 100 Ry, it gives the
> following results :
>
> ________________________________
> =DATASET 1========================================================
> -Cartesian components of stress tensor (GPa) [Pressure= 5.7236E-06
> GPa]
> - sigma(1 1)= -5.72364208E-06 sigma(3 2)= 0.00000000E+00
> - sigma(2 2)= -5.72364231E-06 sigma(3 1)= 0.00000000E+00
> - sigma(3 3)= -5.72364218E-06 sigma(2 1)= 0.00000000E+00
>
> =DATASET 2========================================================
> -Cartesian components of stress tensor (GPa) [Pressure= -8.6571E-04
> GPa]
> - sigma(1 1)= 8.65710967E-04 sigma(3 2)= 0.00000000E+00
> - sigma(2 2)= 8.65710967E-04 sigma(3 1)= 0.00000000E+00
> - sigma(3 3)= 8.65710967E-04 sigma(2 1)= 0.00000000E+00
>
> =DATASET 3========================================================
> -Cartesian components of stress tensor (GPa) [Pressure= -9.0825E-04
> GPa]
> - sigma(1 1)= 9.08253977E-04 sigma(3 2)= 0.00000000E+00
> - sigma(2 2)= 9.08253977E-04 sigma(3 1)= 0.00000000E+00
> - sigma(3 3)= 9.08253977E-04 sigma(2 1)= 0.00000000E+00
>
> =DATASET 4========================================================
> -Cartesian components of stress tensor (GPa) [Pressure= -9.5470E-04
> GPa]
> - sigma(1 1)= 9.54700058E-04 sigma(3 2)= 0.00000000E+00
> - sigma(2 2)= 9.54700058E-04 sigma(3 1)= 0.00000000E+00
> - sigma(3 3)= 9.54700058E-04 sigma(2 1)= 0.00000000E+00
> ________________________________
> we can see that the difference is indeed smaller, but still...
> Is it normal?
>
> Thanks
>
> Emmanuel ARRAS
> L_Sim (Laboratoire de Simulation Atomistique)
> SP2M / INAC
> CEA Grenoble
> tel : 00 33 4 38786862
>
> Goedecker pseudopotential for Al
> 13 3 070301 zatom,zion,pspdat
> 10 11 1 0 2001 0 pspcod,pspxc,lmax,lloc,mmax,r2well
> 0.45000000 1 -7.55476126
> rloc nloc c1
> 2
> nnonloc
> 0.48743529 2 6.95993832 -1.88883584
> rs ns hs11 hs12
> 2.43847659
> hs22
> 0.56218949 2 1.86529857 0.00000000
> rp np hp11 hp12
> 0.00000000
> hp22
> 0.01323750 -0.01265070
> kp11 kp12
> 0.01496851
> kp22
>
>
> ndtset 4
>
> nband 12
>
> diemac 10000
> diemix 0.8d0
> occopt 3
> tsmear 300 K
>
> toldfe 1.0d-9
> nstep 50
>
> ionmov1 2
> tolmxf1 1.0d-6
> ntime1 50
>
> optcell1 2
> strfact1 1000
>
>
> getwfk2 1
> getwfk3 1
> getwfk4 1
>
> getcell2 1
> getcell3 1
> getcell4 1
>
>
> ecut1 61.0 Ry
> ecutsm1 1 Ry
> dilatmx1 1.2
>
> ecut2 61.0 Ry
> #ecutsm2 0 Ry
> #dilatmx2 1.0
>
> ecut3 60.5 Ry
> #ecutsm 1 Ry
> #dilatmx 1.0
>
> ecut4 60.0 Ry
> #ecutsm 1 Ry
> #dilatmx 1.0
>
> iscf 7
>
>
> ############################################# K-POINTS
> ##############################################
>
> kptopt 1
> ngkpt 12 12 12
>
> nshiftk 1
>
> shiftk
> 0.5 0.5 0.5
>
> ############################################# GEOMETRY
> ##############################################
>
> chkprim 0
>
> acell 3*4.03813 Angstrom
>
>
> natom 4
> ntypat 1
> znucl 13
> typat 4*1
> xred
> 0.0 0.0 0.0
> 0.5 0.5 0.0
> 0.5 0.0 0.5
> 0.0 0.5 0.5
>
>
>
>
> .Version 5.6.5 of ABINIT
> .(MPI version, prepared for a x86_64_linux_pathscale2.5 computer)
>
> .Copyright (C) 1998-2008 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 7 Apr 2009.
>
> - input file -> Al.in
> - output file -> Al.out
> - root for input files -> Al_in
> - root for output files -> Al_out
>
>
> DATASET 1 : the unit cell is not primitive
> ================================================================================
> Values of the parameters that define the memory need for DATASET 1.
> intxc = 0 ionmov = 2 iscf = 7 xclevel =
> 2
> lmnmax = 4 lnmax = 4 mband = 12 mffmem =
> 1
> P mgfft = 48 mkmem = 4 mpssoang= 2 mpw =
> 6205
> mqgrid = 3001 natom = 4 nfft = 110592 nkpt =
> 56
> nloalg = 4 nspden = 1 nspinor = 1 nsppol =
> 1
> nsym = 192 n1xccc = 0 ntypat = 1 occopt =
> 3
> ================================================================================
> P This job should need less than 39.942 Mbytes of
> memory.
> Rough estimation (10% accuracy) of disk space for files :
> WF disk file : 63.627 Mbytes ; DEN or POT disk file : 0.846
> Mbytes.
> ================================================================================
>
>
> DATASET 2 : the unit cell is not primitive
> ================================================================================
> Values of the parameters that define the memory need for DATASET 2.
> intxc = 0 ionmov = 0 iscf = 7 xclevel =
> 2
> lmnmax = 4 lnmax = 4 mband = 12 mffmem =
> 1
> P mgfft = 40 mkmem = 4 mpssoang= 2 mpw =
> 3620
> mqgrid = 3001 natom = 4 nfft = 64000 nkpt =
> 56
> nloalg = 4 nspden = 1 nspinor = 1 nsppol =
> 1
> nsym = 192 n1xccc = 0 ntypat = 1 occopt =
> 3
> ================================================================================
>
> memory : COMMENT -
> The determination of memory needs at this stage is meaningless,
> since getcell = 1 is non-zero, while idtset= 2.
> The following numbers are obtained by supposing that acell and rprim
> are NOT taken from a previous dataset. You cannot rely on them.
>
> P This job should need less than 23.686 Mbytes of
> memory.
> Rough estimation (10% accuracy) of disk space for files :
> WF disk file : 37.121 Mbytes ; DEN or POT disk file : 0.490
> Mbytes.
> ================================================================================
>
>
> DATASET 3 : the unit cell is not primitive
> ================================================================================
> Values of the parameters that define the memory need for DATASET 3.
> intxc = 0 ionmov = 0 iscf = 7 xclevel =
> 2
> lmnmax = 4 lnmax = 4 mband = 12 mffmem =
> 1
> P mgfft = 40 mkmem = 4 mpssoang= 2 mpw =
> 3555
> mqgrid = 3001 natom = 4 nfft = 64000 nkpt =
> 56
> nloalg = 4 nspden = 1 nspinor = 1 nsppol =
> 1
> nsym = 192 n1xccc = 0 ntypat = 1 occopt =
> 3
> ================================================================================
>
> memory : COMMENT -
> The determination of memory needs at this stage is meaningless,
> since getcell = 1 is non-zero, while idtset= 3.
> The following numbers are obtained by supposing that acell and rprim
> are NOT taken from a previous dataset. You cannot rely on them.
>
> P This job should need less than 23.636 Mbytes of
> memory.
> Rough estimation (10% accuracy) of disk space for files :
> WF disk file : 36.455 Mbytes ; DEN or POT disk file : 0.490
> Mbytes.
> ================================================================================
>
>
> DATASET 4 : the unit cell is not primitive
> ================================================================================
> Values of the parameters that define the memory need for DATASET 4.
> intxc = 0 ionmov = 0 iscf = 7 xclevel =
> 2
> lmnmax = 4 lnmax = 4 mband = 12 mffmem =
> 1
> P mgfft = 40 mkmem = 4 mpssoang= 2 mpw =
> 3509
> mqgrid = 3001 natom = 4 nfft = 64000 nkpt =
> 56
> nloalg = 4 nspden = 1 nspinor = 1 nsppol =
> 1
> nsym = 192 n1xccc = 0 ntypat = 1 occopt =
> 3
> ================================================================================
>
> memory : COMMENT -
> The determination of memory needs at this stage is meaningless,
> since getcell = 1 is non-zero, while idtset= 4.
> The following numbers are obtained by supposing that acell and rprim
> are NOT taken from a previous dataset. You cannot rely on them.
>
> P This job should need less than 23.600 Mbytes of
> memory.
> Rough estimation (10% accuracy) of disk space for files :
> WF disk file : 35.983 Mbytes ; DEN or POT disk file : 0.490
> Mbytes.
> ================================================================================
>
> -outvars: echo values of preprocessed input variables --------
> acell 7.6309597890E+00 7.6309597890E+00 7.6309597890E+00 Bohr
> amu 2.69815390E+01
> diemac 1.00000000E+04
> diemix 8.00000000E-01
> dilatmx1 1.20000000E+00
> dilatmx2 1.00000000E+00
> dilatmx3 1.00000000E+00
> dilatmx4 1.00000000E+00
> ecut1 3.05000000E+01 Hartree
> ecut2 3.05000000E+01 Hartree
> ecut3 3.02500000E+01 Hartree
> ecut4 3.00000000E+01 Hartree
> ecutsm1 5.00000000E-01 Hartree
> ecutsm2 0.00000000E+00 Hartree
> ecutsm3 0.00000000E+00 Hartree
> ecutsm4 0.00000000E+00 Hartree
> getcell1 0
> getcell2 1
> getcell3 1
> getcell4 1
> getwfk1 0
> getwfk2 1
> getwfk3 1
> getwfk4 1
> ionmov1 2
> ionmov2 0
> ionmov3 0
> ionmov4 0
> ixc 11
> jdtset 1 2 3 4
> kpt 4.16666667E-02 4.16666667E-02 4.16666667E-02
> 1.25000000E-01 4.16666667E-02 4.16666667E-02
> 2.08333333E-01 4.16666667E-02 4.16666667E-02
> 2.91666667E-01 4.16666667E-02 4.16666667E-02
> 3.75000000E-01 4.16666667E-02 4.16666667E-02
> 4.58333333E-01 4.16666667E-02 4.16666667E-02
> 1.25000000E-01 1.25000000E-01 4.16666667E-02
> 2.08333333E-01 1.25000000E-01 4.16666667E-02
> 2.91666667E-01 1.25000000E-01 4.16666667E-02
> 3.75000000E-01 1.25000000E-01 4.16666667E-02
> 4.58333333E-01 1.25000000E-01 4.16666667E-02
> 2.08333333E-01 2.08333333E-01 4.16666667E-02
> 2.91666667E-01 2.08333333E-01 4.16666667E-02
> 3.75000000E-01 2.08333333E-01 4.16666667E-02
> 4.58333333E-01 2.08333333E-01 4.16666667E-02
> 2.91666667E-01 2.91666667E-01 4.16666667E-02
> 3.75000000E-01 2.91666667E-01 4.16666667E-02
> 4.58333333E-01 2.91666667E-01 4.16666667E-02
> 3.75000000E-01 3.75000000E-01 4.16666667E-02
> 4.58333333E-01 3.75000000E-01 4.16666667E-02
> 4.58333333E-01 4.58333333E-01 4.16666667E-02
> 1.25000000E-01 1.25000000E-01 1.25000000E-01
> 2.08333333E-01 1.25000000E-01 1.25000000E-01
> 2.91666667E-01 1.25000000E-01 1.25000000E-01
> 3.75000000E-01 1.25000000E-01 1.25000000E-01
> 4.58333333E-01 1.25000000E-01 1.25000000E-01
> 2.08333333E-01 2.08333333E-01 1.25000000E-01
> 2.91666667E-01 2.08333333E-01 1.25000000E-01
> 3.75000000E-01 2.08333333E-01 1.25000000E-01
> 4.58333333E-01 2.08333333E-01 1.25000000E-01
> 2.91666667E-01 2.91666667E-01 1.25000000E-01
> 3.75000000E-01 2.91666667E-01 1.25000000E-01
> 4.58333333E-01 2.91666667E-01 1.25000000E-01
> 3.75000000E-01 3.75000000E-01 1.25000000E-01
> 4.58333333E-01 3.75000000E-01 1.25000000E-01
> 4.58333333E-01 4.58333333E-01 1.25000000E-01
> 2.08333333E-01 2.08333333E-01 2.08333333E-01
> 2.91666667E-01 2.08333333E-01 2.08333333E-01
> 3.75000000E-01 2.08333333E-01 2.08333333E-01
> 4.58333333E-01 2.08333333E-01 2.08333333E-01
> 2.91666667E-01 2.91666667E-01 2.08333333E-01
> 3.75000000E-01 2.91666667E-01 2.08333333E-01
> 4.58333333E-01 2.91666667E-01 2.08333333E-01
> 3.75000000E-01 3.75000000E-01 2.08333333E-01
> 4.58333333E-01 3.75000000E-01 2.08333333E-01
> 4.58333333E-01 4.58333333E-01 2.08333333E-01
> 2.91666667E-01 2.91666667E-01 2.91666667E-01
> 3.75000000E-01 2.91666667E-01 2.91666667E-01
> 4.58333333E-01 2.91666667E-01 2.91666667E-01
> 3.75000000E-01 3.75000000E-01 2.91666667E-01
> outvar1 : prtvol=0, do not print more k-points.
> kptrlen 9.15715175E+01
> kptopt 1
> kptrlatt 12 0 0 0 12 0 0 0 12
> P mkmem 4
> natom 4
> nband 12
> ndtset 4
> ngfft1 48 48 48
> ngfft2 40 40 40
> ngfft3 40 40 40
> ngfft4 40 40 40
> nkpt 56
> nstep 50
> nsym 192
> ntime1 50
> ntime2 0
> ntime3 0
> ntime4 0
> ntypat 1
> occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> prtocc : prtvol=0, do not print more k-points.
> occopt 3
> optcell1 2
> optcell2 0
> optcell3 0
> optcell4 0
> shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
> strfact1 1.00000000E+03
> strfact2 1.00000000E+02
> strfact3 1.00000000E+02
> strfact4 1.00000000E+02
> 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
> -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
> -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
> 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
> 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
> 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
> 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
> 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
> 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
> 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
> 0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
> 0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
> 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
> 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
> 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
> 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
> 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1
> 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1
> 0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
> 0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
> 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 -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 -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 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 1 0 0 0 1 0
> 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0
> 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0
> -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0
> -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0
> -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0
> -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0
> 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0
> 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0
> -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0
> -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0
> 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0
> 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0
> 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0
> 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0
> -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 1 0
> -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 1 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 -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 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 -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 1 0 0
> 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0
> 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0
> 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0
> 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0
> 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0
> 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0
> 0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0
> 0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0
> 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0
> 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0
> 0 0 1 0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0
> 0 0 1 0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0
> 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0
> 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0
> 0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0
> 0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0
> tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
> 0.0000000
> 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
> 0.5000000
> toldfe 1.00000000E-09 Hartree
> tolmxf1 1.00000000E-06
> tolmxf2 5.00000000E-05
> tolmxf3 5.00000000E-05
> tolmxf4 5.00000000E-05
> tsmear 9.50044626E-04 Hartree
> typat 1 1 1 1
> wtk 0.00463 0.01389 0.01389 0.01389 0.01389
> 0.01389
> 0.01389 0.02778 0.02778 0.02778 0.02778
> 0.01389
> 0.02778 0.02778 0.02778 0.01389 0.02778
> 0.02778
> 0.01389 0.02778 0.01389 0.00463 0.01389
> 0.01389
> 0.01389 0.01389 0.01389 0.02778 0.02778
> 0.02778
> 0.01389 0.02778 0.02778 0.01389 0.02778
> 0.01389
> 0.00463 0.01389 0.01389 0.01389 0.01389
> 0.02778
> 0.02778 0.01389 0.02778 0.01389 0.00463
> 0.01389
> 0.01389 0.01389
> outvar1 : prtvol=0, do not print more k-points.
> xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
> 2.0190650000E+00 2.0190650000E+00 0.0000000000E+00
> 2.0190650000E+00 0.0000000000E+00 2.0190650000E+00
> 0.0000000000E+00 2.0190650000E+00 2.0190650000E+00
> xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
> 3.8154798945E+00 3.8154798945E+00 0.0000000000E+00
> 3.8154798945E+00 0.0000000000E+00 3.8154798945E+00
> 0.0000000000E+00 3.8154798945E+00 3.8154798945E+00
> xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
> 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
> 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
> 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
> znucl 13.00000
>
> ================================================================================
>
> chkinp: Checking input parameters for consistency, jdtset= 1.
>
> chkinp: Checking input parameters for consistency, jdtset= 2.
>
> chkinp: Checking input parameters for consistency, jdtset= 3.
>
> chkinp: Checking input parameters for consistency, jdtset= 4.
>
> ================================================================================
> == DATASET 1
> ==================================================================
>
> Real(R)+Recip(G) space primitive vectors, cartesian coordinates
> (Bohr,Bohr^-1):
> R(1)= 7.6309598 0.0000000 0.0000000 G(1)= 0.1310451 0.0000000
> 0.0000000
> R(2)= 0.0000000 7.6309598 0.0000000 G(2)= 0.0000000 0.1310451
> 0.0000000
> R(3)= 0.0000000 0.0000000 7.6309598 G(3)= 0.0000000 0.0000000
> 0.1310451
> Unit cell volume ucvol= 4.4436260E+02 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= 48 48 48
> ecut(hartree)= 43.920 => boxcut(ratio)= 2.10846
>
> --- Pseudopotential description
> ------------------------------------------------
> - pspini: atom type 1 psp file is 13al.3.hgh
> - pspatm: opening atomic psp file 13al.3.hgh
> Goedecker pseudopotential for Al
> 13.00000 3.00000 70301 znucl, zion, pspdat
> 10 11 1 0 2001 0.00000
> pspcod,pspxc,lmax,lloc,mmax,r2well
> rloc= 0.4500000
> cc(1:1)= -7.5547613
> for angular momentum l = 0 r(l) = 0.4874353
> h11, h12, h13 = 6.9599383 -1.8888358 0.0000000
> h22, h23 = 2.4384766 0.0000000
> h33 = 0.0000000
> for angular momentum l = 1 r(l) = 0.5621895
> h11, h12, h13 = 1.8652986 0.0000000 0.0000000
> h22, h23 = 0.0000000 0.0000000
> h33 = 0.0000000
> k11, k12, k13 = 0.0132375 -0.0126507 0.0000000
> k22, k23 = 0.0149685 0.0000000
> k33 = 0.0000000
> - Local part computed in reciprocal space.
>
> pspatm : COMMENT -
> the projectors are not normalized,
> so that the KB energies are not consistent with
> definition in PRB44, 8503 (1991).
> However, this does not influence the results obtained hereafter.
> pspatm: epsatm= -7.02543141
> --- l ekb(1:nproj) -->
> 0 0.719784 3.138644
> 1 0.000000 0.742672
> pspatm: atomic psp has been read and splines computed
>
> -3.37220708E+02 ecore*ucvol(ha*bohr**3)
> --------------------------------------------------------------------------------
>
> P newkpt: treating 12 bands with npw= 6160 for ikpt= 1 by node 0
> P newkpt: treating 12 bands with npw= 6183 for ikpt= 2 by node 0
> P newkpt: treating 12 bands with npw= 6191 for ikpt= 3 by node 0
> P newkpt: treating 12 bands with npw= 6185 for ikpt= 4 by node 0
> P newkpt: treating 12 bands with npw= 6188 for ikpt= 5 by node 1
> P newkpt: treating 12 bands with npw= 6188 for ikpt= 6 by node 1
> P newkpt: treating 12 bands with npw= 6190 for ikpt= 7 by node 1
> P newkpt: treating 12 bands with npw= 6185 for ikpt= 8 by node 1
> P newkpt: treating 12 bands with npw= 6178 for ikpt= 9 by node 2
> P newkpt: treating 12 bands with npw= 6185 for ikpt= 10 by node 2
> P newkpt: treating 12 bands with npw= 6192 for ikpt= 11 by node 2
> P newkpt: treating 12 bands with npw= 6179 for ikpt= 12 by node 2
> P newkpt: treating 12 bands with npw= 6185 for ikpt= 13 by node 3
> P newkpt: treating 12 bands with npw= 6179 for ikpt= 14 by node 3
> P newkpt: treating 12 bands with npw= 6188 for ikpt= 15 by node 3
> P newkpt: treating 12 bands with npw= 6177 for ikpt= 16 by node 3
> P newkpt: treating 12 bands with npw= 6175 for ikpt= 17 by node 4
> P newkpt: treating 12 bands with npw= 6183 for ikpt= 18 by node 4
> P newkpt: treating 12 bands with npw= 6170 for ikpt= 19 by node 4
> P newkpt: treating 12 bands with npw= 6177 for ikpt= 20 by node 4
> P newkpt: treating 12 bands with npw= 6183 for ikpt= 21 by node 5
> P newkpt: treating 12 bands with npw= 6205 for ikpt= 22 by node 5
> P newkpt: treating 12 bands with npw= 6185 for ikpt= 23 by node 5
> P newkpt: treating 12 bands with npw= 6183 for ikpt= 24 by node 5
> P newkpt: treating 12 bands with npw= 6183 for ikpt= 25 by node 6
> P newkpt: treating 12 bands with npw= 6183 for ikpt= 26 by node 6
> P newkpt: treating 12 bands with npw= 6178 for ikpt= 27 by node 6
> P newkpt: treating 12 bands with npw= 6176 for ikpt= 28 by node 6
> P newkpt: treating 12 bands with npw= 6172 for ikpt= 29 by node 7
> P newkpt: treating 12 bands with npw= 6186 for ikpt= 30 by node 7
> P newkpt: treating 12 bands with npw= 6175 for ikpt= 31 by node 7
> P newkpt: treating 12 bands with npw= 6169 for ikpt= 32 by node 7
> P newkpt: treating 12 bands with npw= 6178 for ikpt= 33 by node 8
> P newkpt: treating 12 bands with npw= 6190 for ikpt= 34 by node 8
> P newkpt: treating 12 bands with npw= 6176 for ikpt= 35 by node 8
> P newkpt: treating 12 bands with npw= 6173 for ikpt= 36 by node 8
> P newkpt: treating 12 bands with npw= 6178 for ikpt= 37 by node 9
> P newkpt: treating 12 bands with npw= 6174 for ikpt= 38 by node 9
> P newkpt: treating 12 bands with npw= 6178 for ikpt= 39 by node 9
> P newkpt: treating 12 bands with npw= 6190 for ikpt= 40 by node 9
> P newkpt: treating 12 bands with npw= 6182 for ikpt= 41 by node 10
> P newkpt: treating 12 bands with npw= 6182 for ikpt= 42 by node 10
> P newkpt: treating 12 bands with npw= 6180 for ikpt= 43 by node 10
> P newkpt: treating 12 bands with npw= 6187 for ikpt= 44 by node 10
> P newkpt: treating 12 bands with npw= 6170 for ikpt= 45 by node 11
> P newkpt: treating 12 bands with npw= 6174 for ikpt= 46 by node 11
> P newkpt: treating 12 bands with npw= 6169 for ikpt= 47 by node 11
> P newkpt: treating 12 bands with npw= 6175 for ikpt= 48 by node 11
> P newkpt: treating 12 bands with npw= 6188 for ikpt= 49 by node 12
> P newkpt: treating 12 bands with npw= 6175 for ikpt= 50 by node 12
> newkpt: prtvol=0 or 1, do not print more k-points.
>
> setup2: Arith. and geom. avg. npw (full set) are 6177.852 6177.841
>
> ================================================================================
>
> BROYDEN STEP NUMBER 0
> ------------------------------------------------------
>
> iter Etot(hartree) deltaE(h) residm vres2 diffor
> maxfor
> ETOT 1 -8.2853393214742 -8.285E+00 2.410E-02 6.087E+01 0.000E+00
> 0.000E+00
> ETOT 2 -8.2958027686919 -1.046E-02 8.053E-04 5.357E+00 0.000E+00
> 0.000E+00
> ETOT 3 -8.2959301101808 -1.273E-04 1.645E-04 3.572E-02 0.000E+00
> 0.000E+00
> ETOT 4 -8.2959306862210 -5.760E-07 1.094E-04 1.121E-03 0.000E+00
> 0.000E+00
> ETOT 5 -8.2959307184191 -3.220E-08 2.183E-04 3.279E-05 0.000E+00
> 0.000E+00
> ETOT 6 -8.2959307201977 -1.779E-09 7.350E-05 3.714E-07 0.000E+00
> 0.000E+00
> ETOT 7 -8.2959307202243 -2.655E-11 1.515E-04 2.099E-09 0.000E+00
> 0.000E+00
> ETOT 8 -8.2959307202246 -3.784E-13 3.734E-05 4.699E-11 0.000E+00
> 0.000E+00
>
> At SCF step 8, etot is converged :
> for the second time, diff in etot= 3.784E-13 < toldfe= 1.000E-09
>
> Cartesian components of stress tensor (hartree/bohr^3)
> sigma(1 1)= 1.63180325E-08 sigma(3 2)= 0.00000000E+00
> sigma(2 2)= 1.63180325E-08 sigma(3 1)= 0.00000000E+00
> sigma(3 3)= 1.63180325E-08 sigma(2 1)= 0.00000000E+00
>
> Unit cell characteristics :
> acell= 7.6309597890E+00 7.6309597890E+00 7.6309597890E+00
> rprim= 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
> 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
> 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
> ucvol= 4.4436259591E+02 Bohr^3
> lengths= 7.6309597890E+00 7.6309597890E+00 7.6309597890E+00 Bohr
> angles (23,13,12)= 90.00000000 90.00000000 90.00000000 degrees
> Cartesian coordinates (bohr)
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
> 3.81547989449477E+00 3.81547989449477E+00 0.00000000000000E+00
> 3.81547989449477E+00 0.00000000000000E+00 3.81547989449477E+00
> 0.00000000000000E+00 3.81547989449477E+00 3.81547989449477E+00
> Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
>
> At the end of Broyden step 0, total energy= -8.29593072022465E+00 Ha.
>
>
> BROYDEN STEP NUMBER 1
> ------------------------------------------------------
>
> iter Etot(hartree) deltaE(h) residm vres2 diffor
> maxfor
> ETOT 1 -8.2959307202342 -8.296E+00 1.888E-05 1.673E-10 0.000E+00
> 0.000E+00
> ETOT 2 -8.2959307202340 1.510E-13 8.990E-06 1.191E-11 0.000E+00
> 0.000E+00
> ETOT 3 -8.2959307202338 1.847E-13 5.883E-06 2.464E-13 0.000E+00
> 0.000E+00
>
> At SCF step 3, etot is converged :
> for the second time, diff in etot= 1.847E-13 < toldfe= 1.000E-09
>
> Cartesian components of stress tensor (hartree/bohr^3)
> sigma(1 1)= 1.25244439E-08 sigma(3 2)= 0.00000000E+00
> sigma(2 2)= 1.25244439E-08 sigma(3 1)= 0.00000000E+00
> sigma(3 3)= 1.25244439E-08 sigma(2 1)= 0.00000000E+00
>
> Unit cell characteristics :
> acell= 7.6309560533E+00 7.6309560533E+00 7.6309560533E+00
> rprim= 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
> 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
> 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
> ucvol= 4.4436194331E+02 Bohr^3
> lengths= 7.6309560533E+00 7.6309560533E+00 7.6309560533E+00 Bohr
> angles (23,13,12)= 90.00000000 90.00000000 90.00000000 degrees
> Cartesian coordinates (bohr)
> -1.05900788878761E-16 -1.05900788878761E-16 -1.05900788878761E-16
> 3.81547802666104E+00 3.81547802666104E+00 -1.05900788878761E-16
> 3.81547802666104E+00 -1.05900788878761E-16 3.81547802666104E+00
> -1.05900788878761E-16 3.81547802666104E+00 3.81547802666104E+00
> Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
>
> At the end of Broyden step 1, total energy= -8.29593072023385E+00 Ha.
>
>
> BROYDEN STEP NUMBER 2
> ------------------------------------------------------
>
> iter Etot(hartree) deltaE(h) residm vres2 diffor
> maxfor
> ETOT 1 -8.2959307202470 -8.296E+00 4.639E-06 1.766E-09 0.000E+00
> 0.000E+00
> ETOT 2 -8.2959307202472 -2.434E-13 3.561E-06 1.252E-10 0.000E+00
> 0.000E+00
> ETOT 3 -8.2959307202473 -1.297E-13 4.062E-06 2.525E-12 0.000E+00
> 0.000E+00
>
> At SCF step 3, etot is converged :
> for the second time, diff in etot= 1.297E-13 < toldfe= 1.000E-09
>
> Cartesian components of stress tensor (hartree/bohr^3)
> sigma(1 1)= -2.20365551E-10 sigma(3 2)= 0.00000000E+00
> sigma(2 2)= -2.20365548E-10 sigma(3 1)= 0.00000000E+00
> sigma(3 3)= -2.20365545E-10 sigma(2 1)= 0.00000000E+00
>
> Unit cell characteristics :
> acell= 7.6309437202E+00 7.6309437202E+00 7.6309437202E+00
> rprim= 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
> 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
> 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
> ucvol= 4.4435978878E+02 Bohr^3
> lengths= 7.6309437202E+00 7.6309437202E+00 7.6309437202E+00 Bohr
> angles (23,13,12)= 90.00000000 90.00000000 90.00000000 degrees
> Cartesian coordinates (bohr)
> -5.61427439196660E-16 -5.61427439196660E-16 -5.61427439196660E-16
> 3.81547186009059E+00 3.81547186009059E+00 -5.61427439196660E-16
> 3.81547186009059E+00 -5.61427439196660E-16 3.81547186009059E+00
> -5.61427439196660E-16 3.81547186009059E+00 3.81547186009059E+00
> Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
>
> At the end of Broyden step 2, total energy= -8.29593072024735E+00 Ha.
>
>
> At Broyd/MD step 2, gradients are converged :
> max grad (force/stress) = 2.2037E-07 < tolmxf= 1.0000E-06 ha/bohr (free
> atoms)
>
> ================================================================================
>
> ----iterations are completed or convergence reached----
>
> Mean square residual over all n,k,spin= 1.0354E-08; max= 4.0617E-06
> 0.0417 0.0417 0.0417 1 5.97977E-17 kpt; spin; max resid(k); each
> band:
> 3.14E-18 4.68E-18 4.68E-18 4.68E-18 9.54E-18 9.54E-18 9.54E-18 5.98E-17
> 5.98E-17 5.98E-17 3.18E-18 3.28E-18
> 0.1250 0.0417 0.0417 1 6.06454E-17 kpt; spin; max resid(k); each
> band:
> 2.86E-18 7.40E-18 5.75E-18 5.75E-18 1.50E-17 1.50E-17 8.12E-18 2.51E-17
> 2.51E-17 6.06E-17 1.20E-17 1.33E-17
> 0.2083 0.0417 0.0417 1 6.26230E-17 kpt; spin; max resid(k); each
> band:
> 2.41E-18 1.10E-17 6.33E-18 6.33E-18 1.88E-17 1.88E-17 1.74E-17 8.42E-18
> 8.42E-18 2.61E-17 2.61E-17 6.26E-17
> 0.2917 0.0417 0.0417 1 6.58812E-17 kpt; spin; max resid(k); each
> band:
> 1.98E-18 9.77E-18 6.42E-18 6.42E-18 2.02E-17 2.02E-17 9.46E-18 9.46E-18
> 1.86E-17 1.86E-17 2.03E-17 6.59E-17
> 0.3750 0.0417 0.0417 1 7.58389E-17 kpt; spin; max resid(k); each
> band:
> 1.76E-18 8.47E-18 6.12E-18 6.12E-18 7.94E-18 7.94E-18 1.92E-17 1.92E-17
> 1.94E-17 1.94E-17 9.25E-18 7.58E-17
> 0.4583 0.0417 0.0417 1 9.21832E-14 kpt; spin; max resid(k); each
> band:
> 2.08E-18 2.20E-18 5.07E-18 5.07E-18 5.16E-18 5.16E-18 9.07E-18 9.07E-18
> 1.50E-17 1.50E-17 6.12E-17 9.22E-14
> 0.1250 0.1250 0.0417 1 2.54099E-17 kpt; spin; max resid(k); each
> band:
> 2.62E-18 9.88E-18 9.88E-18 5.06E-18 1.27E-17 1.22E-17 1.22E-17 9.17E-18
> 2.54E-17 2.54E-17 1.46E-17 1.49E-17
> 0.2083 0.1250 0.0417 1 9.62740E-10 kpt; spin; max resid(k); each
> band:
> 2.24E-18 1.13E-17 1.14E-17 5.93E-18 1.74E-17 1.41E-17 1.44E-17 9.41E-18
> 8.89E-18 1.57E-17 2.61E-17 9.63E-10
> 0.2917 0.1250 0.0417 1 2.31144E-17 kpt; spin; max resid(k); each
> band:
> 1.89E-18 9.76E-18 1.20E-17 6.08E-18 8.38E-18 2.31E-17 9.43E-18 1.47E-17
> 1.84E-17 8.03E-18 2.25E-17 1.88E-17
> 0.3750 0.1250 0.0417 1 2.44326E-17 kpt; spin; max resid(k); each
> band:
> 1.73E-18 7.24E-18 1.20E-17 5.15E-18 8.32E-18 2.44E-17 4.94E-18 9.91E-18
> 1.79E-17 2.13E-17 1.23E-17 1.31E-17
> 0.4583 0.1250 0.0417 1 2.28748E-17 kpt; spin; max resid(k); each
> band:
> 2.38E-18 2.57E-18 1.13E-17 8.66E-18 8.67E-18 6.56E-18 1.80E-17 8.61E-18
> 2.10E-17 2.29E-17 1.35E-17 1.38E-17
> 0.2083 0.2083 0.0417 1 2.61879E-17 kpt; spin; max resid(k); each
> band:
> 1.98E-18 1.60E-17 1.60E-17 4.98E-18 7.24E-18 9.46E-18 1.50E-17 1.50E-17
> 1.35E-17 1.35E-17 2.62E-17 2.62E-17
> 0.2917 0.2083 0.0417 1 2.62885E-17 kpt; spin; max resid(k); each
> band:
> 1.77E-18 1.50E-17 1.71E-17 4.30E-18 3.69E-18 1.46E-17 5.00E-18 9.66E-18
> 5.39E-18 1.74E-17 1.56E-17 2.63E-17
> 0.3750 0.2083 0.0417 1 3.18905E-11 kpt; spin; max resid(k); each
> band:
> 1.72E-18 4.12E-18 1.76E-17 8.55E-18 9.04E-18 2.31E-17 6.13E-18 8.60E-18
> 2.19E-17 5.83E-18 9.37E-12 3.19E-11
> 0.4583 0.2083 0.0417 1 5.17946E-17 kpt; spin; max resid(k); each
> band:
> 2.54E-18 2.81E-18 1.77E-17 1.19E-17 7.21E-18 6.67E-18 1.87E-17 1.75E-17
> 2.28E-17 5.18E-17 2.10E-17 8.53E-18
> 0.2917 0.2917 0.0417 1 2.14600E-17 kpt; spin; max resid(k); each
> band:
> 1.71E-18 1.62E-17 1.62E-17 3.96E-18 6.87E-18 8.94E-18 6.06E-18 6.06E-18
> 9.08E-18 9.08E-18 2.15E-17 2.15E-17
> 0.3750 0.2917 0.0417 1 3.20217E-17 kpt; spin; max resid(k); each
> band:
> 2.52E-18 6.86E-18 1.68E-17 5.46E-18 5.67E-18 1.69E-17 6.32E-18 1.16E-17
> 1.69E-17 3.20E-17 9.13E-18 2.18E-17
> 0.4583 0.2917 0.0417 1 8.58155E-08 kpt; spin; max resid(k); each
> band:
> 2.73E-18 7.06E-18 1.69E-17 1.02E-17 5.29E-18 6.54E-18 1.01E-17 1.81E-17
> 1.19E-17 8.66E-18 1.29E-17 8.58E-08
> 0.3750 0.3750 0.0417 1 1.35487E-17 kpt; spin; max resid(k); each
> band:
> 7.14E-18 8.23E-18 8.23E-18 1.03E-17 5.43E-18 9.67E-18 1.19E-17 1.19E-17
> 1.35E-17 1.35E-17 5.20E-18 9.25E-18
> 0.4583 0.3750 0.0417 1 2.11783E-17 kpt; spin; max resid(k); each
> band:
> 7.65E-18 8.02E-18 9.16E-18 9.86E-18 5.24E-18 5.05E-18 1.85E-17 5.01E-18
> 1.03E-17 5.09E-18 1.02E-17 2.12E-17
> 0.4583 0.4583 0.0417 1 1.99741E-17 kpt; spin; max resid(k); each
> band:
> 8.26E-18 8.75E-18 8.75E-18 9.34E-18 5.15E-18 5.05E-18 5.05E-18 5.05E-18
> 1.87E-17 2.00E-17 2.00E-17 9.59E-18
> 0.1250 0.1250 0.1250 1 1.64225E-17 kpt; spin; max resid(k); each
> band:
> 2.42E-18 8.43E-18 8.43E-18 8.43E-18 1.64E-17 1.64E-17 1.64E-17 9.65E-18
> 9.65E-18 9.65E-18 3.42E-18 3.42E-18
> 0.2083 0.1250 0.1250 1 6.37117E-17 kpt; spin; max resid(k); each
> band:
> 2.10E-18 1.24E-17 1.07E-17 1.07E-17 8.71E-18 8.71E-18 2.75E-17 2.75E-17
> 1.40E-17 1.26E-17 6.35E-17 6.37E-17
> 0.2917 0.1250 0.1250 1 2.56154E-17 kpt; spin; max resid(k); each
> band:
> 1.82E-18 1.12E-17 1.16E-17 1.16E-17 7.73E-18 7.73E-18 2.56E-17 2.56E-17
> 1.57E-17 1.42E-17 1.88E-17 1.88E-17
> 0.3750 0.1250 0.1250 1 1.03211E-12 kpt; spin; max resid(k); each
> band:
> 3.15E-18 3.79E-18 1.15E-17 1.15E-17 1.20E-17 1.20E-17 1.73E-17 1.73E-17
> 6.23E-18 2.15E-17 2.15E-17 1.03E-12
> 0.4583 0.1250 0.1250 1 2.27543E-17 kpt; spin; max resid(k); each
> band:
> 3.24E-18 3.47E-18 8.93E-18 8.93E-18 1.53E-17 1.53E-17 9.93E-18 9.93E-18
> 2.28E-17 2.28E-17 5.89E-18 6.08E-18
> 0.2083 0.2083 0.1250 1 7.46659E-16 kpt; spin; max resid(k); each
> band:
> 1.89E-18 1.52E-17 1.52E-17 8.82E-18 3.54E-18 2.04E-17 6.64E-18 6.64E-18
> 2.55E-17 2.55E-17 8.49E-17 7.47E-16
> 0.2917 0.2083 0.1250 1 7.35288E-17 kpt; spin; max resid(k); each
> band:
> 3.41E-18 1.13E-17 1.67E-17 8.57E-18 5.65E-18 1.07E-17 2.11E-17 1.49E-17
> 2.35E-17 7.35E-17 1.90E-17 1.43E-17
> 0.3750 0.2083 0.1250 1 5.53654E-17 kpt; spin; max resid(k); each
> band:
> 3.49E-18 4.35E-18 1.73E-17 8.79E-18 1.51E-17 1.24E-17 1.78E-17 4.11E-18
> 9.92E-18 2.18E-17 1.46E-17 5.54E-17
> 0.4583 0.2083 0.1250 1 2.31745E-17 kpt; spin; max resid(k); each
> band:
> 3.66E-18 3.94E-18 1.24E-17 9.35E-18 1.62E-17 1.36E-17 1.70E-17 1.46E-17
> 1.01E-17 1.45E-17 2.32E-17 2.13E-17
> 0.2917 0.2917 0.1250 1 2.06523E-17 kpt; spin; max resid(k); each
> band:
> 3.55E-18 1.11E-17 1.44E-17 7.24E-18 7.38E-18 1.68E-17 1.44E-17 2.07E-17
> 1.37E-17 1.57E-17 1.34E-17 1.93E-17
> 0.3750 0.2917 0.1250 1 4.14176E-17 kpt; spin; max resid(k); each
> band:
> 3.72E-18 5.84E-18 1.66E-17 4.19E-18 1.10E-17 1.23E-17 1.46E-17 2.17E-17
> 1.36E-17 1.05E-17 2.24E-17 4.14E-17
> 0.4583 0.2917 0.1250 1 1.18000E-06 kpt; spin; max resid(k); each
> band:
> 3.98E-18 6.07E-18 1.67E-17 1.18E-17 1.07E-17 1.30E-17 1.49E-17 3.87E-18
> 1.47E-17 1.67E-17 2.06E-17 1.18E-06
> 0.3750 0.3750 0.1250 1 1.18675E-07 kpt; spin; max resid(k); each
> band:
> 4.03E-18 8.39E-18 1.48E-17 1.02E-17 1.00E-17 1.17E-17 8.55E-18 3.94E-18
> 2.15E-17 2.46E-17 2.39E-17 1.19E-07
> 0.4583 0.3750 0.1250 1 2.31128E-17 kpt; spin; max resid(k); each
> band:
> 7.52E-18 7.89E-18 9.05E-18 9.79E-18 9.62E-18 9.12E-18 8.71E-18 8.70E-18
> 2.25E-17 1.39E-17 1.35E-17 2.31E-17
> 0.4583 0.4583 0.1250 1 2.31753E-17 kpt; spin; max resid(k); each
> band:
> 8.17E-18 8.68E-18 8.68E-18 9.30E-18 9.45E-18 9.16E-18 9.16E-18 9.01E-18
> 2.24E-17 2.32E-17 2.32E-17 2.28E-17
> 0.2083 0.2083 0.2083 1 1.37139E-17 kpt; spin; max resid(k); each
> band:
> 3.65E-18 1.34E-17 1.34E-17 1.34E-17 5.25E-18 5.25E-18 5.25E-18 1.22E-17
> 1.22E-17 1.22E-17 1.37E-17 4.26E-18
> 0.2917 0.2083 0.2083 1 2.42226E-17 kpt; spin; max resid(k); each
> band:
> 3.77E-18 1.22E-17 1.41E-17 1.52E-17 9.39E-18 6.94E-18 5.46E-18 1.37E-17
> 2.42E-17 1.32E-17 1.43E-17 2.25E-17
> 0.3750 0.2083 0.2083 1 2.36836E-17 kpt; spin; max resid(k); each
> band:
> 3.92E-18 4.93E-18 1.67E-17 1.67E-17 1.35E-17 1.35E-17 1.19E-17 1.28E-17
> 2.37E-17 2.37E-17 1.89E-17 1.89E-17
> 0.4583 0.2083 0.2083 1 2.20793E-17 kpt; spin; max resid(k); each
> band:
> 4.16E-18 4.49E-18 9.63E-18 9.63E-18 2.14E-17 2.14E-17 1.21E-17 3.47E-18
> 1.02E-17 1.02E-17 2.21E-17 2.21E-17
> 0.2917 0.2917 0.2083 1 6.50409E-17 kpt; spin; max resid(k); each
> band:
> 3.99E-18 1.34E-17 1.36E-17 1.38E-17 6.52E-18 8.19E-18 7.70E-18 3.53E-18
> 1.24E-17 1.65E-17 6.50E-17 1.31E-17
> 0.3750 0.2917 0.2083 1 7.35245E-17 kpt; spin; max resid(k); each
> band:
> 4.23E-18 9.57E-18 1.61E-17 7.62E-18 1.20E-17 1.29E-17 4.37E-18 3.45E-18
> 1.34E-17 1.67E-17 1.96E-17 7.35E-17
> 0.4583 0.2917 0.2083 1 2.39260E-17 kpt; spin; max resid(k); each
> band:
> 4.53E-18 4.92E-18 1.62E-17 9.04E-18 2.05E-17 1.42E-17 3.32E-18 3.38E-18
> 2.39E-17 1.06E-17 2.13E-17 1.82E-17
> 0.3750 0.3750 0.2083 1 7.48431E-17 kpt; spin; max resid(k); each
> band:
> 4.54E-18 1.31E-17 8.57E-18 4.46E-18 1.55E-17 8.10E-18 1.12E-17 3.39E-18
> 1.24E-17 2.06E-17 1.50E-17 7.48E-17
> 0.4583 0.3750 0.2083 1 4.06172E-06 kpt; spin; max resid(k); each
> band:
> 7.01E-18 7.55E-18 9.36E-18 9.64E-18 1.52E-17 9.53E-18 8.41E-18 7.92E-18
> 1.33E-17 1.97E-17 2.25E-17 4.06E-06
> 0.4583 0.4583 0.2083 1 2.39233E-17 kpt; spin; max resid(k); each
> band:
> 8.01E-18 8.54E-18 8.54E-18 9.22E-18 9.83E-18 9.35E-18 9.35E-18 9.08E-18
> 1.21E-17 1.29E-17 1.29E-17 2.39E-17
> 0.2917 0.2917 0.2917 1 1.45766E-17 kpt; spin; max resid(k); each
> band:
> 4.29E-18 1.28E-17 1.28E-17 1.28E-17 6.12E-18 6.12E-18 6.12E-18 3.47E-18
> 1.46E-17 1.46E-17 1.46E-17 5.90E-18
> 0.3750 0.2917 0.2917 1 6.24256E-17 kpt; spin; max resid(k); each
> band:
> 4.59E-18 1.13E-17 1.40E-17 1.35E-17 7.93E-18 9.24E-18 5.69E-18 3.44E-18
> 1.58E-17 1.68E-17 5.88E-17 6.24E-17
> 0.4583 0.2917 0.2917 1 1.88815E-17 kpt; spin; max resid(k); each
> band:
> 4.94E-18 5.37E-18 9.29E-18 9.29E-18 1.89E-17 1.89E-17 3.38E-18 3.42E-18
> 1.76E-17 1.76E-17 1.89E-17 1.89E-17
> 0.3750 0.3750 0.2917 1 3.38024E-15 kpt; spin; max resid(k); each
> band:
> 4.95E-18 1.23E-17 1.16E-17 7.54E-18 1.10E-17 6.84E-18 8.06E-18 3.45E-18
> 1.45E-17 4.81E-16 3.38E-15 1.46E-17
> outwf : prtvol=0 or 1, do not print more k-points.
>
> reduced coordinates (array xred) for 4 atoms
> 0.000000000000 0.000000000000 0.000000000000
> 0.500000000000 0.500000000000 0.000000000000
> 0.500000000000 0.000000000000 0.500000000000
> 0.000000000000 0.500000000000 0.500000000000
> rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
> 1 0.000000000000 0.000000000000 0.000000000000
> 2 0.000000000000 0.000000000000 0.000000000000
> 3 0.000000000000 0.000000000000 0.000000000000
> 4 0.000000000000 0.000000000000 0.000000000000
>
> cartesian coordinates (angstrom) at end:
> 1 0.00000000000000 0.00000000000000 0.00000000000000
> 2 2.01906500000000 2.01906500000000 0.00000000000000
> 3 2.01906500000000 0.00000000000000 2.01906500000000
> 4 0.00000000000000 2.01906500000000 2.01906500000000
>
> cartesian forces (hartree/bohr) at end:
> 1 0.00000000000000 0.00000000000000 0.00000000000000
> 2 0.00000000000000 0.00000000000000 0.00000000000000
> 3 0.00000000000000 0.00000000000000 0.00000000000000
> 4 0.00000000000000 0.00000000000000 0.00000000000000
> frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
> h/b
>
> cartesian forces (eV/Angstrom) at end:
> 1 0.00000000000000 0.00000000000000 0.00000000000000
> 2 0.00000000000000 0.00000000000000 0.00000000000000
> 3 0.00000000000000 0.00000000000000 0.00000000000000
> 4 0.00000000000000 0.00000000000000 0.00000000000000
> frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
> e/A
> length scales= 7.630943720181 7.630943720181 7.630943720181 bohr
> = 4.038121496753 4.038121496753 4.038121496753 angstroms
> prteigrs : about to open file Al_out_DS1_EIG
> Fermi (or HOMO) energy (hartree) = 0.35798 Average Vxc (hartree)=
> -0.34345
> Eigenvalues (hartree) for nkpt= 56 k points:
> kpt# 1, nband= 12, wtk= 0.00463, kpt= 0.0417 0.0417 0.0417 (reduced
> coord)
> -0.05182 0.23877 0.23877 0.23877 0.31059 0.31059 0.31059
> 0.51710
> 0.51710 0.51710 0.56362 0.56362
> occupation numbers for kpt# 1
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 2, nband= 12, wtk= 0.01389, kpt= 0.1250 0.0417 0.0417 (reduced
> coord)
> -0.04720 0.19562 0.24307 0.24307 0.31498 0.31498 0.36168
> 0.47370
> 0.47370 0.52138 0.54111 0.54111
> occupation numbers for kpt# 2
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.04010
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 3, nband= 12, wtk= 0.01389, kpt= 0.2083 0.0417 0.0417 (reduced
> coord)
> -0.03796 0.15221 0.25167 0.25167 0.32370 0.32370 0.42096
> 0.43184
> 0.43184 0.50563 0.50563 0.52994
> occupation numbers for kpt# 3
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 4, nband= 12, wtk= 0.01389, kpt= 0.2917 0.0417 0.0417 (reduced
> coord)
> -0.02412 0.11223 0.26455 0.26455 0.33647 0.33647 0.39389
> 0.39389
> 0.47023 0.47023 0.48466 0.54277
> occupation numbers for kpt# 4
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 5, nband= 12, wtk= 0.01389, kpt= 0.3750 0.0417 0.0417 (reduced
> coord)
> -0.00573 0.07626 0.28167 0.28167 0.35032 0.35032 0.36272
> 0.36272
> 0.43791 0.43791 0.55139 0.56055
> occupation numbers for kpt# 5
> 2.00000 2.00000 2.00000 2.00000 1.99937 1.99937 0.01359
> 0.01359
> 0.00000 0.00000 0.00000 0.00000
> kpt# 6, nband= 12, wtk= 0.01389, kpt= 0.4583 0.0417 0.0417 (reduced
> coord)
> 0.01718 0.04454 0.30291 0.30291 0.32870 0.32870 0.37260
> 0.37260
> 0.41200 0.41200 0.58051 0.60577
> occupation numbers for kpt# 6
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 7, nband= 12, wtk= 0.01389, kpt= 0.1250 0.1250 0.0417 (reduced
> coord)
> -0.04258 0.20002 0.20002 0.24737 0.31931 0.36592 0.36592
> 0.43317
> 0.47800 0.47800 0.54518 0.54518
> occupation numbers for kpt# 7
> 2.00000 2.00000 2.00000 2.00000 2.00000 0.00047 0.00047
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 8, nband= 12, wtk= 0.02778, kpt= 0.2083 0.1250 0.0417 (reduced
> coord)
> -0.03334 0.15666 0.20880 0.25595 0.32771 0.37426 0.39225
> 0.42497
> 0.43624 0.48663 0.50991 0.55072
> occupation numbers for kpt# 8
> 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 9, nband= 12, wtk= 0.02778, kpt= 0.2917 0.1250 0.0417 (reduced
> coord)
> -0.01952 0.11671 0.22195 0.26881 0.33736 0.35763 0.38513
> 0.39961
> 0.47489 0.48734 0.50053 0.51703
> occupation numbers for kpt# 9
> 2.00000 2.00000 2.00000 2.00000 2.00000 1.18434 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 10, nband= 12, wtk= 0.02778, kpt= 0.3750 0.1250 0.0417 (reduced
> coord)
> -0.00114 0.08078 0.23941 0.28576 0.31690 0.36129 0.36291
> 0.40255
> 0.44423 0.48486 0.51566 0.55566
> occupation numbers for kpt# 10
> 2.00000 2.00000 2.00000 2.00000 2.00000 0.05963 0.01117
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 11, nband= 12, wtk= 0.02778, kpt= 0.4583 0.1250 0.0417 (reduced
> coord)
> 0.02175 0.04909 0.26109 0.28659 0.30809 0.33335 0.38145
> 0.40294
> 0.43528 0.45646 0.53704 0.56239
> occupation numbers for kpt# 11
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 12, nband= 12, wtk= 0.01389, kpt= 0.2083 0.2083 0.0417 (reduced
> coord)
> -0.02412 0.16555 0.16555 0.26451 0.33298 0.35444 0.43170
> 0.43170
> 0.44607 0.44607 0.51857 0.51857
> occupation numbers for kpt# 12
> 2.00000 2.00000 2.00000 2.00000 2.00000 1.95312 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 13, nband= 12, wtk= 0.02778, kpt= 0.2917 0.2083 0.0417 (reduced
> coord)
> -0.01032 0.12568 0.17886 0.27718 0.30922 0.35324 0.40561
> 0.44467
> 0.45665 0.48523 0.49592 0.53251
> occupation numbers for kpt# 13
> 2.00000 2.00000 2.00000 2.00000 2.00000 1.98650 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 14, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2083 0.0417 (reduced
> coord)
> 0.00803 0.08981 0.19654 0.27459 0.29535 0.36975 0.37180
> 0.44176
> 0.47182 0.47396 0.54101 0.54243
> occupation numbers for kpt# 14
> 2.00000 2.00000 2.00000 2.00000 2.00000 0.00001 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 15, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2083 0.0417 (reduced
> coord)
> 0.03088 0.05817 0.21853 0.24472 0.31636 0.34197 0.39107
> 0.41611
> 0.48882 0.49528 0.51297 0.52073
> occupation numbers for kpt# 15
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 16, nband= 12, wtk= 0.01389, kpt= 0.2917 0.2917 0.0417 (reduced
> coord)
> 0.00345 0.13911 0.13911 0.27047 0.29109 0.36556 0.41874
> 0.41874
> 0.48860 0.48860 0.51693 0.51693
> occupation numbers for kpt# 16
> 2.00000 2.00000 2.00000 2.00000 2.00000 0.00069 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 17, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2917 0.0417 (reduced
> coord)
> 0.02175 0.10333 0.15695 0.23628 0.30782 0.38285 0.38472
> 0.43589
> 0.45895 0.50917 0.51241 0.53031
> occupation numbers for kpt# 17
> 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 18, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2917 0.0417 (reduced
> coord)
> 0.04455 0.07177 0.17916 0.20565 0.32919 0.35484 0.40444
> 0.42999
> 0.45722 0.48274 0.53070 0.55022
> occupation numbers for kpt# 18
> 2.00000 2.00000 2.00000 2.00000 2.00000 1.92939 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 19, nband= 12, wtk= 0.01389, kpt= 0.3750 0.3750 0.0417 (reduced
> coord)
> 0.04000 0.12130 0.12130 0.20132 0.32491 0.40030 0.40185
> 0.40185
> 0.47682 0.47682 0.47854 0.55214
> occupation numbers for kpt# 19
> 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 20, nband= 12, wtk= 0.02778, kpt= 0.4583 0.3750 0.0417 (reduced
> coord)
> 0.06272 0.08985 0.14368 0.17039 0.34631 0.37197 0.42192
> 0.42321
> 0.44753 0.44878 0.49823 0.52339
> occupation numbers for kpt# 20
> 2.00000 2.00000 2.00000 2.00000 1.99999 0.00000 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 21, nband= 12, wtk= 0.01389, kpt= 0.4583 0.4583 0.0417 (reduced
> coord)
> 0.08535 0.11236 0.11236 0.13924 0.36771 0.39335 0.39335
> 0.41897
> 0.44349 0.46901 0.46901 0.49436
> occupation numbers for kpt# 21
> 2.00000 2.00000 2.00000 2.00000 0.00007 0.00000 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 22, nband= 12, wtk= 0.00463, kpt= 0.1250 0.1250 0.1250 (reduced
> coord)
> -0.03796 0.20441 0.20441 0.20441 0.36998 0.36998 0.36998
> 0.43766
> 0.43766 0.43766 0.57537 0.57537
> occupation numbers for kpt# 22
> 2.00000 2.00000 2.00000 2.00000 0.00001 0.00001 0.00001
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 23, nband= 12, wtk= 0.01389, kpt= 0.2083 0.1250 0.1250 (reduced
> coord)
> -0.02873 0.16111 0.21318 0.21318 0.37645 0.37645 0.39848
> 0.39848
> 0.42739 0.44794 0.55481 0.55481
> occupation numbers for kpt# 23
> 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 24, nband= 12, wtk= 0.01389, kpt= 0.2917 0.1250 0.1250 (reduced
> coord)
> -0.01492 0.12120 0.22630 0.22630 0.35559 0.35559 0.39402
> 0.39402
> 0.45708 0.49463 0.52131 0.52131
> occupation numbers for kpt# 24
> 2.00000 2.00000 2.00000 2.00000 1.85140 1.85140 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 25, nband= 12, wtk= 0.01389, kpt= 0.3750 0.1250 0.1250 (reduced
> coord)
> 0.00345 0.08530 0.24369 0.24369 0.32221 0.32221 0.40987
> 0.40987
> 0.47478 0.48947 0.48947 0.55099
> occupation numbers for kpt# 25
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 26, nband= 12, wtk= 0.01389, kpt= 0.4583 0.1250 0.1250 (reduced
> coord)
> 0.02632 0.05363 0.26493 0.26493 0.29270 0.29270 0.42848
> 0.42848
> 0.46291 0.46291 0.49615 0.52156
> occupation numbers for kpt# 26
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 27, nband= 12, wtk= 0.01389, kpt= 0.2083 0.2083 0.1250 (reduced
> coord)
> -0.01952 0.16999 0.16999 0.22192 0.35206 0.39018 0.40253
> 0.40253
> 0.43993 0.43993 0.56301 0.56301
> occupation numbers for kpt# 27
> 2.00000 2.00000 2.00000 2.00000 1.99609 0.00000 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 28, nband= 12, wtk= 0.02778, kpt= 0.2917 0.2083 0.1250 (reduced
> coord)
> -0.00573 0.13016 0.18328 0.23497 0.31469 0.36514 0.40220
> 0.41625
> 0.45155 0.50235 0.52997 0.54366
> occupation numbers for kpt# 28
> 2.00000 2.00000 2.00000 2.00000 2.00000 0.00107 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 29, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2083 0.1250 (reduced
> coord)
> 0.01261 0.09432 0.20093 0.25190 0.28085 0.33103 0.41907
> 0.43358
> 0.46615 0.49990 0.51012 0.54525
> occupation numbers for kpt# 29
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 30, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2083 0.1250 (reduced
> coord)
> 0.03544 0.06271 0.22285 0.24853 0.27555 0.30096 0.43991
> 0.45499
> 0.46285 0.48052 0.49506 0.51751
> occupation numbers for kpt# 30
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 31, nband= 12, wtk= 0.01389, kpt= 0.2917 0.2917 0.1250 (reduced
> coord)
> 0.00803 0.14357 0.14357 0.24755 0.27675 0.37827 0.37827
> 0.41505
> 0.50617 0.51296 0.51296 0.54402
> occupation numbers for kpt# 31
> 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 32, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2917 0.1250 (reduced
> coord)
> 0.02632 0.10783 0.16140 0.24010 0.26687 0.34406 0.39556
> 0.43217
> 0.47243 0.50535 0.53612 0.55522
> occupation numbers for kpt# 32
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 33, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2917 0.1250 (reduced
> coord)
> 0.04910 0.07630 0.18357 0.20999 0.28801 0.31392 0.41704
> 0.44268
> 0.45337 0.47830 0.55463 0.57760
> occupation numbers for kpt# 33
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 34, nband= 12, wtk= 0.01389, kpt= 0.3750 0.3750 0.1250 (reduced
> coord)
> 0.04455 0.12579 0.12579 0.20567 0.28368 0.36136 0.36136
> 0.43854
> 0.44938 0.52446 0.52446 0.59995
> occupation numbers for kpt# 34
> 2.00000 2.00000 2.00000 2.00000 2.00000 0.05562 0.05562
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 35, nband= 12, wtk= 0.02778, kpt= 0.4583 0.3750 0.1250 (reduced
> coord)
> 0.06725 0.09436 0.14814 0.17482 0.30529 0.33123 0.38291
> 0.40865
> 0.47065 0.49580 0.54573 0.57058
> occupation numbers for kpt# 35
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 36, nband= 12, wtk= 0.01389, kpt= 0.4583 0.4583 0.1250 (reduced
> coord)
> 0.08986 0.11686 0.11686 0.14371 0.32693 0.35283 0.35283
> 0.37866
> 0.49189 0.51701 0.51701 0.54201
> occupation numbers for kpt# 36
> 2.00000 2.00000 2.00000 2.00000 2.00000 1.99122 1.99122
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 37, nband= 12, wtk= 0.00463, kpt= 0.2083 0.2083 0.2083 (reduced
> coord)
> -0.01032 0.17885 0.17885 0.17885 0.36174 0.36174 0.36174
> 0.44799
> 0.44799 0.44799 0.54036 0.59890
> occupation numbers for kpt# 37
> 2.00000 2.00000 2.00000 2.00000 0.03766 0.03766 0.03766
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 38, nband= 12, wtk= 0.01389, kpt= 0.2917 0.2083 0.2083 (reduced
> coord)
> 0.00345 0.13911 0.19210 0.19210 0.32356 0.32356 0.37492
> 0.46055
> 0.46055 0.50291 0.51104 0.58297
> occupation numbers for kpt# 38
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 39, nband= 12, wtk= 0.01389, kpt= 0.3750 0.2083 0.2083 (reduced
> coord)
> 0.02175 0.10333 0.20967 0.20967 0.28916 0.28916 0.39224
> 0.46918
> 0.47707 0.47707 0.55382 0.55382
> occupation numbers for kpt# 39
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 40, nband= 12, wtk= 0.01389, kpt= 0.4583 0.2083 0.2083 (reduced
> coord)
> 0.04455 0.07177 0.23109 0.23109 0.25927 0.25927 0.41375
> 0.43942
> 0.49605 0.49605 0.52769 0.52769
> occupation numbers for kpt# 40
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 41, nband= 12, wtk= 0.01389, kpt= 0.2917 0.2917 0.2083 (reduced
> coord)
> 0.01718 0.15249 0.15249 0.20527 0.28507 0.33664 0.33664
> 0.46525
> 0.47342 0.52339 0.52339 0.59526
> occupation numbers for kpt# 41
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 42, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2917 0.2083 (reduced
> coord)
> 0.03544 0.11682 0.17027 0.22236 0.25082 0.30217 0.35399
> 0.43133
> 0.49029 0.53835 0.56762 0.58909
> occupation numbers for kpt# 42
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.97045
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 43, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2917 0.2083 (reduced
> coord)
> 0.05818 0.08534 0.19236 0.21829 0.24614 0.27182 0.37560
> 0.40140
> 0.51094 0.53408 0.56434 0.58650
> occupation numbers for kpt# 43
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 44, nband= 12, wtk= 0.01389, kpt= 0.3750 0.3750 0.2083 (reduced
> coord)
> 0.05365 0.13474 0.13474 0.21399 0.24174 0.31956 0.31956
> 0.39724
> 0.50729 0.57953 0.57953 0.60891
> occupation numbers for kpt# 44
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 45, nband= 12, wtk= 0.02778, kpt= 0.4583 0.3750 0.2083 (reduced
> coord)
> 0.07631 0.10337 0.15705 0.18363 0.26310 0.28920 0.34124
> 0.36716
> 0.52816 0.55263 0.60127 0.62576
> occupation numbers for kpt# 45
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
> 0.00013
> 0.00000 0.00000 0.00000 0.00000
> kpt# 46, nband= 12, wtk= 0.01389, kpt= 0.4583 0.4583 0.2083 (reduced
> coord)
> 0.09888 0.12583 0.12583 0.15263 0.28486 0.31095 0.31095
> 0.33697
> 0.54907 0.57361 0.57361 0.59806
> occupation numbers for kpt# 46
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
> 2.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 47, nband= 12, wtk= 0.00463, kpt= 0.2917 0.2917 0.2917 (reduced
> coord)
> 0.03089 0.16583 0.16583 0.16583 0.29810 0.29810 0.29810
> 0.42738
> 0.53625 0.53625 0.53625 0.63427
> occupation numbers for kpt# 47
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 48, nband= 12, wtk= 0.01389, kpt= 0.3750 0.2917 0.2917 (reduced
> coord)
> 0.04910 0.13027 0.18352 0.18352 0.26343 0.26343 0.31551
> 0.39326
> 0.55269 0.55269 0.60256 0.62346
> occupation numbers for kpt# 48
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 49, nband= 12, wtk= 0.01389, kpt= 0.4583 0.2917 0.2917 (reduced
> coord)
> 0.07179 0.09887 0.20516 0.20516 0.23326 0.23326 0.33722
> 0.36316
> 0.57180 0.57180 0.59985 0.59985
> occupation numbers for kpt# 49
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
> 0.00853
> 0.00000 0.00000 0.00000 0.00000
> kpt# 50, nband= 12, wtk= 0.01389, kpt= 0.3750 0.3750 0.2917 (reduced
> coord)
> 0.06726 0.14814 0.14814 0.20077 0.22892 0.28085 0.28085
> 0.35897
> 0.56949 0.61782 0.61782 0.64010
> occupation numbers for kpt# 50
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
> 0.52168
> 0.00000 0.00000 0.00000 0.00000
> prteigrs : prtvol=0 or 1, do not print more k-points.
>
> Total charge density [el/Bohr^3]
> , Maximum= 3.2125E-02 at reduced coord. 0.8542 0.8542
> 0.8750
> ,Next maximum= 3.2125E-02 at reduced coord. 0.1458 0.8542
> 0.8750
> , Minimum= 2.3419E-05 at reduced coord. 0.0000 0.0000
> 0.0000
> ,Next minimum= 2.3419E-05 at reduced coord. 0.5000 0.5000
> 0.0000
>
> --------------------------------------------------------------------------------
> Components of total free energy (in Hartree) :
>
> Kinetic energy = 3.48855536416097E+00
> Hartree energy = 1.73604278315339E-02
> XC energy = -3.21952466170040E+00
> Ewald energy = -1.08148507393380E+01
> PspCore energy = -7.58891142679906E-01
> Loc. psp. energy= 1.39151930645684E+00
> NL psp energy= 1.60000875863740E+00
> >>>>> Internal E= -8.29582268663160E+00
>
> -kT*entropy = -1.08033615745607E-04
> >>>>>>>>> Etotal= -8.29593072024735E+00
>
> Other information on the energy :
> Total energy(eV)= -2.25743755304617E+02 ; Band energy (Ha)=
> 2.3223143779E+00
> --------------------------------------------------------------------------------
>
> Cartesian components of stress tensor (hartree/bohr^3)
> sigma(1 1)= -2.20365551E-10 sigma(3 2)= 0.00000000E+00
> sigma(2 2)= -2.20365548E-10 sigma(3 1)= 0.00000000E+00
> sigma(3 3)= -2.20365545E-10 sigma(2 1)= 0.00000000E+00
>
> -Cartesian components of stress tensor (GPa) [Pressure= 6.4834E-06
> GPa]
> - sigma(1 1)= -6.48337726E-06 sigma(3 2)= 0.00000000E+00
> - sigma(2 2)= -6.48337716E-06 sigma(3 1)= 0.00000000E+00
> - sigma(3 3)= -6.48337709E-06 sigma(2 1)= 0.00000000E+00
>
> ================================================================================
> == DATASET 2
> ==================================================================
>
> mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
>
> driver : getcell/=0, take acell and rprim from output of dataset with index
> 1.
>
> Real(R)+Recip(G) space primitive vectors, cartesian coordinates
> (Bohr,Bohr^-1):
> R(1)= 7.6309437 0.0000000 0.0000000 G(1)= 0.1310454 0.0000000
> 0.0000000
> R(2)= 0.0000000 7.6309437 0.0000000 G(2)= 0.0000000 0.1310454
> 0.0000000
> R(3)= 0.0000000 0.0000000 7.6309437 G(3)= 0.0000000 0.0000000
> 0.1310454
> Unit cell volume ucvol= 4.4435979E+02 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= 40 40 40
> ecut(hartree)= 30.500 => boxcut(ratio)= 2.10847
>
> --- Pseudopotential description
> ------------------------------------------------
> - pspini: atom type 1 psp file is 13al.3.hgh
> - pspatm: opening atomic psp file 13al.3.hgh
> Goedecker pseudopotential for Al
> 13.00000 3.00000 70301 znucl, zion, pspdat
> 10 11 1 0 2001 0.00000
> pspcod,pspxc,lmax,lloc,mmax,r2well
> rloc= 0.4500000
> cc(1:1)= -7.5547613
> for angular momentum l = 0 r(l) = 0.4874353
> h11, h12, h13 = 6.9599383 -1.8888358 0.0000000
> h22, h23 = 2.4384766 0.0000000
> h33 = 0.0000000
> for angular momentum l = 1 r(l) = 0.5621895
> h11, h12, h13 = 1.8652986 0.0000000 0.0000000
> h22, h23 = 0.0000000 0.0000000
> h33 = 0.0000000
> k11, k12, k13 = 0.0132375 -0.0126507 0.0000000
> k22, k23 = 0.0149685 0.0000000
> k33 = 0.0000000
> - Local part computed in reciprocal space.
>
> pspatm : COMMENT -
> the projectors are not normalized,
> so that the KB energies are not consistent with
> definition in PRB44, 8503 (1991).
> However, this does not influence the results obtained hereafter.
> pspatm: epsatm= -7.02543141
> --- l ekb(1:nproj) -->
> 0 0.719784 3.138644
> 1 0.000000 0.742672
> pspatm: atomic psp has been read and splines computed
>
> --------------------------------------------------------------------------------
>
> -inwffil : will read wavefunctions from disk file Al_out_DS1_WFK
> -P-0000 - newkpt: read input wf with ikpt,npw= 1 3620, make ikpt,npw=
> 1 3620
> -P-0000 - newkpt: read input wf with ikpt,npw= 2 3592, make ikpt,npw=
> 2 3592
> -P-0000 - newkpt: read input wf with ikpt,npw= 3 3594, make ikpt,npw=
> 3 3594
> -P-0000 - newkpt: read input wf with ikpt,npw= 4 3581, make ikpt,npw=
> 4 3581
>
> setup2: Arith. and geom. avg. npw (full set) are 3574.125 3574.110
>
> ================================================================================
>
> iter Etot(hartree) deltaE(h) residm vres2 diffor
> maxfor
> ETOT 1 -8.2959333042884 -8.296E+00 3.441E-06 7.167E-06 0.000E+00
> 0.000E+00
> ETOT 2 -8.2959333043111 -2.269E-11 2.277E-06 3.983E-07 0.000E+00
> 0.000E+00
> ETOT 3 -8.2959333043137 -2.613E-12 1.529E-06 4.686E-09 0.000E+00
> 0.000E+00
>
> At SCF step 3, etot is converged :
> for the second time, diff in etot= 2.613E-12 < toldfe= 1.000E-09
>
> Cartesian components of stress tensor (hartree/bohr^3)
> sigma(1 1)= 5.15845197E-07 sigma(3 2)= 0.00000000E+00
> sigma(2 2)= 5.15845197E-07 sigma(3 1)= 0.00000000E+00
> sigma(3 3)= 5.15845197E-07 sigma(2 1)= 0.00000000E+00
>
> ================================================================================
>
> ----iterations are completed or convergence reached----
>
> Mean square residual over all n,k,spin= 5.4356E-09; max= 1.5288E-06
> 0.0417 0.0417 0.0417 1 1.43772E-14 kpt; spin; max resid(k); each
> band:
> 4.48E-16 1.76E-15 1.76E-15 1.76E-15 1.54E-15 1.54E-15 1.54E-15 4.98E-15
> 4.98E-15 4.98E-15 1.44E-14 1.44E-14
> 0.1250 0.0417 0.0417 1 4.61705E-15 kpt; spin; max resid(k); each
> band:
> 4.15E-15 1.77E-15 1.71E-15 1.71E-15 2.17E-15 2.17E-15 2.08E-15 2.73E-15
> 2.73E-15 4.62E-15 3.43E-15 3.43E-15
> 0.2083 0.0417 0.0417 1 4.91315E-15 kpt; spin; max resid(k); each
> band:
> 4.19E-15 1.57E-15 1.76E-15 1.76E-15 2.63E-15 2.63E-15 2.48E-15 2.52E-15
> 2.52E-15 4.10E-15 4.10E-15 4.91E-15
> 0.2917 0.0417 0.0417 1 5.63667E-15 kpt; spin; max resid(k); each
> band:
> 3.99E-16 1.33E-15 1.77E-15 1.77E-15 2.87E-15 2.87E-15 2.42E-15 2.42E-15
> 4.23E-15 4.23E-15 2.96E-15 5.64E-15
> 0.3750 0.0417 0.0417 1 6.77486E-15 kpt; spin; max resid(k); each
> band:
> 5.32E-16 1.11E-15 1.77E-15 1.77E-15 2.44E-15 2.44E-15 2.83E-15 2.83E-15
> 4.00E-15 4.00E-15 3.64E-15 6.77E-15
> 0.4583 0.0417 0.0417 1 9.74350E-15 kpt; spin; max resid(k); each
> band:
> 7.65E-16 9.90E-16 1.75E-15 1.75E-15 1.87E-15 1.87E-15 2.68E-15 2.68E-15
> 3.07E-15 3.07E-15 5.94E-15 9.74E-15
> 0.1250 0.1250 0.0417 1 3.97010E-15 kpt; spin; max resid(k); each
> band:
> 3.97E-15 1.92E-15 1.92E-15 1.70E-15 1.89E-15 2.61E-15 2.61E-15 2.84E-15
> 2.80E-15 2.80E-15 3.45E-15 3.45E-15
> 0.2083 0.1250 0.0417 1 3.05902E-11 kpt; spin; max resid(k); each
> band:
> 4.20E-15 1.61E-15 1.97E-15 1.77E-15 2.54E-15 2.88E-15 2.98E-15 2.53E-15
> 2.54E-15 2.96E-15 4.10E-15 3.06E-11
> 0.2917 0.1250 0.0417 1 4.23750E-15 kpt; spin; max resid(k); each
> band:
> 4.21E-16 1.39E-15 2.02E-15 1.77E-15 2.40E-15 3.05E-15 2.64E-15 2.72E-15
> 4.24E-15 3.07E-15 3.45E-15 4.15E-15
> 0.3750 0.1250 0.0417 1 7.35783E-15 kpt; spin; max resid(k); each
> band:
> 5.75E-16 1.18E-15 2.09E-15 1.74E-15 2.22E-15 3.20E-15 2.02E-15 2.83E-15
> 3.81E-15 4.15E-15 3.19E-15 7.36E-15
> 0.4583 0.1250 0.0417 1 4.07011E-15 kpt; spin; max resid(k); each
> band:
> 8.18E-16 1.03E-15 2.15E-15 2.11E-15 2.03E-15 2.01E-15 3.43E-15 2.85E-15
> 3.53E-15 4.07E-15 3.37E-15 3.58E-15
> 0.2083 0.2083 0.0417 1 4.17404E-15 kpt; spin; max resid(k); each
> band:
> 3.92E-16 1.87E-15 1.87E-15 1.73E-15 2.11E-15 2.39E-15 2.82E-15 2.82E-15
> 2.90E-15 2.90E-15 4.17E-15 4.17E-15
> 0.2917 0.2083 0.0417 1 4.11209E-15 kpt; spin; max resid(k); each
> band:
> 4.87E-16 1.67E-15 1.94E-15 1.70E-15 2.29E-15 1.98E-15 2.17E-15 3.00E-15
> 2.43E-15 4.10E-15 3.34E-15 4.11E-15
> 0.3750 0.2083 0.0417 1 2.39046E-12 kpt; spin; max resid(k); each
> band:
> 6.54E-16 1.49E-15 2.00E-15 2.17E-15 2.02E-15 3.28E-15 2.10E-15 3.08E-15
> 3.85E-15 2.57E-15 5.32E-13 2.39E-12
> 0.4583 0.2083 0.0417 1 4.31344E-15 kpt; spin; max resid(k); each
> band:
> 8.96E-16 1.11E-15 2.08E-15 2.20E-15 1.98E-15 2.03E-15 3.61E-15 3.78E-15
> 4.23E-15 2.79E-15 4.31E-15 3.06E-15
> 0.2917 0.2917 0.0417 1 4.21445E-15 kpt; spin; max resid(k); each
> band:
> 6.09E-16 1.77E-15 1.77E-15 2.20E-15 1.90E-15 2.28E-15 2.29E-15 2.29E-15
> 3.35E-15 3.35E-15 4.21E-15 4.21E-15
> 0.3750 0.2917 0.0417 1 5.13104E-15 kpt; spin; max resid(k); each
> band:
> 8.19E-16 1.61E-15 1.89E-15 2.20E-15 1.85E-15 2.51E-15 2.18E-15 2.24E-15
> 4.14E-15 5.13E-15 2.99E-15 4.57E-15
> 0.4583 0.2917 0.0417 1 1.02499E-08 kpt; spin; max resid(k); each
> band:
> 1.00E-15 1.44E-15 1.96E-15 2.08E-15 1.87E-15 2.06E-15 2.74E-15 4.03E-15
> 2.46E-15 2.67E-15 4.08E-15 1.02E-08
> 0.3750 0.3750 0.0417 1 3.89886E-15 kpt; spin; max resid(k); each
> band:
> 1.26E-15 1.73E-15 1.73E-15 2.06E-15 1.83E-15 2.68E-15 2.10E-15 2.10E-15
> 3.58E-15 3.58E-15 2.66E-15 3.90E-15
> 0.4583 0.3750 0.0417 1 3.76422E-15 kpt; spin; max resid(k); each
> band:
> 1.39E-15 1.55E-15 1.83E-15 1.94E-15 1.90E-15 2.00E-15 2.91E-15 2.26E-15
> 3.18E-15 2.43E-15 3.63E-15 3.76E-15
> 0.4583 0.4583 0.0417 1 3.53991E-15 kpt; spin; max resid(k); each
> band:
> 1.52E-15 1.67E-15 1.67E-15 1.82E-15 1.97E-15 2.07E-15 2.07E-15 2.21E-15
> 3.16E-15 3.34E-15 3.34E-15 3.54E-15
> 0.1250 0.1250 0.1250 1 1.50404E-14 kpt; spin; max resid(k); each
> band:
> 3.90E-15 1.85E-15 1.85E-15 1.85E-15 2.33E-15 2.33E-15 2.33E-15 2.84E-15
> 2.84E-15 2.84E-15 1.50E-14 1.50E-14
> 0.2083 0.1250 0.1250 1 3.68413E-15 kpt; spin; max resid(k); each
> band:
> 3.77E-16 1.68E-15 1.98E-15 1.98E-15 2.48E-15 2.48E-15 3.10E-15 3.10E-15
> 2.51E-15 2.96E-15 3.68E-15 3.68E-15
> 0.2917 0.1250 0.1250 1 4.17512E-15 kpt; spin; max resid(k); each
> band:
> 4.53E-16 1.45E-15 2.05E-15 2.05E-15 2.36E-15 2.36E-15 3.32E-15 3.32E-15
> 2.69E-15 3.44E-15 4.18E-15 4.18E-15
> 0.3750 0.1250 0.1250 1 9.30510E-15 kpt; spin; max resid(k); each
> band:
> 7.23E-16 1.33E-15 2.09E-15 2.09E-15 2.42E-15 2.42E-15 3.41E-15 3.41E-15
> 2.79E-15 4.21E-15 4.21E-15 9.31E-15
> 0.4583 0.1250 0.1250 1 3.97484E-15 kpt; spin; max resid(k); each
> band:
> 9.00E-16 1.10E-15 2.01E-15 2.01E-15 2.43E-15 2.43E-15 2.98E-15 2.98E-15
> 3.97E-15 3.97E-15 2.89E-15 3.03E-15
> 0.2083 0.2083 0.1250 1 3.85926E-15 kpt; spin; max resid(k); each
> band:
> 4.19E-16 1.85E-15 1.85E-15 1.89E-15 2.40E-15 2.51E-15 2.54E-15 2.54E-15
> 3.36E-15 3.36E-15 3.75E-15 3.86E-15
> 0.2917 0.2083 0.1250 1 4.20888E-15 kpt; spin; max resid(k); each
> band:
> 6.58E-16 1.51E-15 1.94E-15 1.89E-15 2.46E-15 2.56E-15 2.66E-15 2.61E-15
> 3.53E-15 3.95E-15 4.21E-15 3.34E-15
> 0.3750 0.2083 0.1250 1 4.30874E-15 kpt; spin; max resid(k); each
> band:
> 8.07E-16 1.39E-15 2.01E-15 1.98E-15 2.48E-15 2.48E-15 3.57E-15 2.55E-15
> 3.20E-15 4.22E-15 3.02E-15 4.31E-15
> 0.4583 0.2083 0.1250 1 4.36116E-15 kpt; spin; max resid(k); each
> band:
> 9.81E-16 1.17E-15 2.10E-15 2.03E-15 2.38E-15 2.41E-15 3.65E-15 2.61E-15
> 3.27E-15 2.77E-15 4.22E-15 4.36E-15
> 0.2917 0.2917 0.1250 1 6.36383E-15 kpt; spin; max resid(k); each
> band:
> 7.72E-16 1.89E-15 2.11E-15 1.81E-15 2.37E-15 2.62E-15 2.51E-15 2.79E-15
> 2.97E-15 6.36E-15 4.26E-15 4.27E-15
> 0.3750 0.2917 0.1250 1 1.02136E-14 kpt; spin; max resid(k); each
> band:
> 9.11E-16 1.62E-15 1.89E-15 2.12E-15 2.05E-15 2.55E-15 2.38E-15 2.95E-15
> 2.69E-15 3.54E-15 4.48E-15 1.02E-14
> 0.4583 0.2917 0.1250 1 1.12951E-06 kpt; spin; max resid(k); each
> band:
> 1.07E-15 1.42E-15 1.97E-15 2.13E-15 2.12E-15 2.41E-15 2.50E-15 2.54E-15
> 3.29E-15 3.94E-15 4.62E-15 1.13E-06
> 0.3750 0.3750 0.1250 1 6.06158E-07 kpt; spin; max resid(k); each
> band:
> 1.06E-15 1.77E-15 1.78E-15 2.08E-15 2.05E-15 2.60E-15 2.30E-15 2.52E-15
> 3.08E-15 4.26E-15 4.55E-15 6.06E-07
> 0.4583 0.3750 0.1250 1 3.96616E-15 kpt; spin; max resid(k); each
> band:
> 1.41E-15 1.57E-15 1.86E-15 1.97E-15 2.10E-15 2.16E-15 2.36E-15 2.47E-15
> 3.26E-15 3.55E-15 3.96E-15 3.97E-15
> 0.4583 0.4583 0.1250 1 3.75746E-15 kpt; spin; max resid(k); each
> band:
> 1.54E-15 1.70E-15 1.70E-15 1.84E-15 2.17E-15 2.26E-15 2.26E-15 2.35E-15
> 3.45E-15 3.61E-15 3.61E-15 3.76E-15
> 0.2083 0.2083 0.2083 1 1.69823E-14 kpt; spin; max resid(k); each
> band:
> 6.37E-16 1.76E-15 1.76E-15 1.76E-15 2.56E-15 2.56E-15 2.56E-15 2.95E-15
> 2.95E-15 2.95E-15 3.42E-15 1.70E-14
> 0.2917 0.2083 0.2083 1 3.98385E-15 kpt; spin; max resid(k); each
> band:
> 7.50E-16 1.57E-15 1.83E-15 1.91E-15 2.53E-15 2.50E-15 2.62E-15 3.21E-15
> 3.43E-15 2.99E-15 3.65E-15 3.98E-15
> 0.3750 0.2083 0.2083 1 4.42308E-15 kpt; spin; max resid(k); each
> band:
> 8.90E-16 1.45E-15 2.02E-15 2.02E-15 2.45E-15 2.45E-15 2.38E-15 2.70E-15
> 3.78E-15 3.78E-15 4.42E-15 4.42E-15
> 0.4583 0.2083 0.2083 1 4.39711E-15 kpt; spin; max resid(k); each
> band:
> 1.05E-15 1.22E-15 1.98E-15 1.98E-15 2.38E-15 2.38E-15 2.46E-15 2.59E-15
> 3.45E-15 3.45E-15 4.40E-15 4.40E-15
> 0.2917 0.2917 0.2083 1 4.18874E-15 kpt; spin; max resid(k); each
> band:
> 8.56E-16 1.76E-15 1.77E-15 1.80E-15 2.39E-15 2.58E-15 2.57E-15 2.68E-15
> 3.17E-15 4.19E-15 4.16E-15 4.16E-15
> 0.3750 0.2917 0.2083 1 7.02004E-15 kpt; spin; max resid(k); each
> band:
> 9.97E-16 1.46E-15 1.93E-15 1.80E-15 2.26E-15 2.52E-15 2.48E-15 2.50E-15
> 3.46E-15 3.81E-15 4.51E-15 7.02E-15
> 0.4583 0.2917 0.2083 1 4.71077E-15 kpt; spin; max resid(k); each
> band:
> 1.14E-15 1.32E-15 2.02E-15 1.98E-15 2.29E-15 2.40E-15 2.31E-15 2.41E-15
> 4.06E-15 3.76E-15 4.65E-15 4.71E-15
> 0.3750 0.3750 0.2083 1 6.15991E-15 kpt; spin; max resid(k); each
> band:
> 1.12E-15 1.89E-15 1.85E-15 2.01E-15 1.96E-15 2.25E-15 2.49E-15 2.37E-15
> 3.49E-15 6.16E-15 4.62E-15 5.25E-15
> 0.4583 0.3750 0.2083 1 1.52878E-06 kpt; spin; max resid(k); each
> band:
> 1.44E-15 1.60E-15 1.90E-15 2.01E-15 2.03E-15 2.11E-15 2.24E-15 2.33E-15
> 3.75E-15 4.88E-15 5.44E-15 1.53E-06
> 0.4583 0.4583 0.2083 1 4.26305E-15 kpt; spin; max resid(k); each
> band:
> 1.59E-15 1.74E-15 1.74E-15 1.87E-15 2.08E-15 2.19E-15 2.19E-15 2.24E-15
> 3.81E-15 4.21E-15 4.21E-15 4.26E-15
> 0.2917 0.2917 0.2917 1 1.99391E-14 kpt; spin; max resid(k); each
> band:
> 9.66E-16 1.72E-15 1.72E-15 1.72E-15 2.43E-15 2.43E-15 2.43E-15 2.48E-15
> 3.98E-15 3.98E-15 3.98E-15 1.99E-14
> 0.3750 0.2917 0.2917 1 7.00672E-15 kpt; spin; max resid(k); each
> band:
> 1.09E-15 1.54E-15 1.88E-15 1.84E-15 2.33E-15 2.35E-15 2.46E-15 2.34E-15
> 4.47E-15 4.60E-15 7.01E-15 4.50E-15
> 0.4583 0.2917 0.2917 1 4.85632E-15 kpt; spin; max resid(k); each
> band:
> 1.22E-15 1.41E-15 1.95E-15 1.95E-15 2.27E-15 2.27E-15 2.22E-15 2.26E-15
> 4.13E-15 4.13E-15 4.86E-15 4.86E-15
> 0.3750 0.3750 0.2917 1 8.00032E-15 kpt; spin; max resid(k); each
> band:
> 1.21E-15 1.77E-15 1.73E-15 1.76E-15 2.13E-15 2.37E-15 2.40E-15 2.25E-15
> 4.38E-15 7.12E-15 8.00E-15 4.74E-15
> outwf : prtvol=0 or 1, do not print more k-points.
>
> reduced coordinates (array xred) for 4 atoms
> 0.000000000000 0.000000000000 0.000000000000
> 0.500000000000 0.500000000000 0.000000000000
> 0.500000000000 0.000000000000 0.500000000000
> 0.000000000000 0.500000000000 0.500000000000
> rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
> 1 0.000000000000 0.000000000000 0.000000000000
> 2 0.000000000000 0.000000000000 0.000000000000
> 3 0.000000000000 0.000000000000 0.000000000000
> 4 0.000000000000 0.000000000000 0.000000000000
>
> cartesian coordinates (angstrom) at end:
> 1 0.00000000000000 0.00000000000000 0.00000000000000
> 2 2.01906074837643 2.01906074837643 0.00000000000000
> 3 2.01906074837643 0.00000000000000 2.01906074837643
> 4 0.00000000000000 2.01906074837643 2.01906074837643
>
> cartesian forces (hartree/bohr) at end:
> 1 0.00000000000000 0.00000000000000 0.00000000000000
> 2 0.00000000000000 0.00000000000000 0.00000000000000
> 3 0.00000000000000 0.00000000000000 0.00000000000000
> 4 0.00000000000000 0.00000000000000 0.00000000000000
> frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
> h/b
>
> cartesian forces (eV/Angstrom) at end:
> 1 0.00000000000000 0.00000000000000 0.00000000000000
> 2 0.00000000000000 0.00000000000000 0.00000000000000
> 3 0.00000000000000 0.00000000000000 0.00000000000000
> 4 0.00000000000000 0.00000000000000 0.00000000000000
> frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
> e/A
> length scales= 7.630943720181 7.630943720181 7.630943720181 bohr
> = 4.038121496753 4.038121496753 4.038121496753 angstroms
> prteigrs : about to open file Al_out_DS2_EIG
> Fermi (or HOMO) energy (hartree) = 0.35798 Average Vxc (hartree)=
> -0.34345
> Eigenvalues (hartree) for nkpt= 56 k points:
> kpt# 1, nband= 12, wtk= 0.00463, kpt= 0.0417 0.0417 0.0417 (reduced
> coord)
> -0.05183 0.23876 0.23876 0.23876 0.31059 0.31059 0.31059
> 0.51710
> 0.51710 0.51710 0.56362 0.56362
> occupation numbers for kpt# 1
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 2, nband= 12, wtk= 0.01389, kpt= 0.1250 0.0417 0.0417 (reduced
> coord)
> -0.04720 0.19562 0.24307 0.24307 0.31498 0.31498 0.36168
> 0.47370
> 0.47370 0.52138 0.54111 0.54111
> occupation numbers for kpt# 2
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.04009
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 3, nband= 12, wtk= 0.01389, kpt= 0.2083 0.0417 0.0417 (reduced
> coord)
> -0.03796 0.15221 0.25167 0.25167 0.32370 0.32370 0.42096
> 0.43184
> 0.43184 0.50563 0.50563 0.52994
> occupation numbers for kpt# 3
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 4, nband= 12, wtk= 0.01389, kpt= 0.2917 0.0417 0.0417 (reduced
> coord)
> -0.02412 0.11222 0.26454 0.26454 0.33647 0.33647 0.39389
> 0.39389
> 0.47023 0.47023 0.48466 0.54277
> occupation numbers for kpt# 4
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 5, nband= 12, wtk= 0.01389, kpt= 0.3750 0.0417 0.0417 (reduced
> coord)
> -0.00573 0.07626 0.28167 0.28167 0.35032 0.35032 0.36272
> 0.36272
> 0.43791 0.43791 0.55139 0.56055
> occupation numbers for kpt# 5
> 2.00000 2.00000 2.00000 2.00000 1.99937 1.99937 0.01359
> 0.01359
> 0.00000 0.00000 0.00000 0.00000
> kpt# 6, nband= 12, wtk= 0.01389, kpt= 0.4583 0.0417 0.0417 (reduced
> coord)
> 0.01718 0.04454 0.30291 0.30291 0.32870 0.32870 0.37260
> 0.37260
> 0.41200 0.41200 0.58051 0.60577
> occupation numbers for kpt# 6
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 7, nband= 12, wtk= 0.01389, kpt= 0.1250 0.1250 0.0417 (reduced
> coord)
> -0.04258 0.20002 0.20002 0.24737 0.31931 0.36592 0.36592
> 0.43317
> 0.47799 0.47799 0.54518 0.54518
> occupation numbers for kpt# 7
> 2.00000 2.00000 2.00000 2.00000 2.00000 0.00047 0.00047
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 8, nband= 12, wtk= 0.02778, kpt= 0.2083 0.1250 0.0417 (reduced
> coord)
> -0.03334 0.15666 0.20880 0.25595 0.32771 0.37426 0.39225
> 0.42497
> 0.43623 0.48663 0.50991 0.55072
> occupation numbers for kpt# 8
> 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 9, nband= 12, wtk= 0.02778, kpt= 0.2917 0.1250 0.0417 (reduced
> coord)
> -0.01952 0.11671 0.22195 0.26880 0.33736 0.35763 0.38513
> 0.39961
> 0.47489 0.48733 0.50053 0.51703
> occupation numbers for kpt# 9
> 2.00000 2.00000 2.00000 2.00000 2.00000 1.18438 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 10, nband= 12, wtk= 0.02778, kpt= 0.3750 0.1250 0.0417 (reduced
> coord)
> -0.00114 0.08078 0.23941 0.28576 0.31690 0.36129 0.36291
> 0.40255
> 0.44423 0.48486 0.51566 0.55566
> occupation numbers for kpt# 10
> 2.00000 2.00000 2.00000 2.00000 2.00000 0.05962 0.01117
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 11, nband= 12, wtk= 0.02778, kpt= 0.4583 0.1250 0.0417 (reduced
> coord)
> 0.02175 0.04909 0.26109 0.28659 0.30809 0.33335 0.38145
> 0.40294
> 0.43528 0.45646 0.53704 0.56239
> occupation numbers for kpt# 11
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 12, nband= 12, wtk= 0.01389, kpt= 0.2083 0.2083 0.0417 (reduced
> coord)
> -0.02412 0.16555 0.16555 0.26451 0.33298 0.35444 0.43170
> 0.43170
> 0.44607 0.44607 0.51857 0.51857
> occupation numbers for kpt# 12
> 2.00000 2.00000 2.00000 2.00000 2.00000 1.95313 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 13, nband= 12, wtk= 0.02778, kpt= 0.2917 0.2083 0.0417 (reduced
> coord)
> -0.01032 0.12568 0.17886 0.27718 0.30922 0.35324 0.40561
> 0.44467
> 0.45665 0.48523 0.49592 0.53251
> occupation numbers for kpt# 13
> 2.00000 2.00000 2.00000 2.00000 2.00000 1.98650 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 14, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2083 0.0417 (reduced
> coord)
> 0.00803 0.08981 0.19654 0.27459 0.29535 0.36975 0.37180
> 0.44176
> 0.47182 0.47396 0.54100 0.54243
> occupation numbers for kpt# 14
> 2.00000 2.00000 2.00000 2.00000 2.00000 0.00001 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 15, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2083 0.0417 (reduced
> coord)
> 0.03088 0.05817 0.21853 0.24472 0.31636 0.34197 0.39107
> 0.41611
> 0.48882 0.49528 0.51297 0.52072
> occupation numbers for kpt# 15
> 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 16, nband= 12, wtk= 0.01389, kpt= 0.2917 0.2917 0.0417 (reduced
> coord)
> 0.00345 0.13911 0.13911 0.27047 0.29109 0.36556 0.41874
> 0.41874
> 0.48860 0.48860 0.51693 0.51693
> occupation numbers for kpt# 16
> 2.00000 2.00000 2.00000 2.00000 2.00000 0.00069 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 17, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2917 0.0417 (reduced
> coord)
> 0.02175 0.10333 0.15695 0.23628 0.30782 0.38285 0.38472
> 0.43589
> 0.45895 0.50917 0.51241 0.53031
> occupation numbers for kpt# 17
> 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 18, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2917 0.0417 (reduced
> coord)
> 0.04455 0.07177 0.17916 0.20565 0.32919 0.35484 0.40444
> 0.42999
> 0.45722 0.48274 0.53070 0.55022
> occupation numbers for kpt# 18
> 2.00000 2.00000 2.00000 2.00000 2.00000 1.92938 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 19, nband= 12, wtk= 0.01389, kpt= 0.3750 0.3750 0.0417 (reduced
> coord)
> 0.04000 0.12130 0.12130 0.20132 0.32491 0.40030 0.40185
> 0.40185
> 0.47682 0.47682 0.47854 0.55214
> occupation numbers for kpt# 19
> 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
> 0.00000
> 0.00000 0.00000 0.00000 0.00000
> kpt# 20, nband= 12, wtk= 0.02778, kpt= 0.4583 0.3750 0.0417 (reduced
> coord)
> 0.06272 0.08985 0.14368 0.17039 0.34631 0.37197 0.42192 0.
>
--
Josef W. Zwanziger
Professor of Chemistry
Canada Research Chair in NMR Studies of Materials
Director, Atlantic Region Magnetic Resonance Centre
Dalhousie University
Halifax, NS B3H 4J3 Canada
tel: +1 (902) 494-1960
fax: +1 (902) 494-1867
web: http://jwz.chem.dal.ca
jzwanzig@gmail.com, jzwanzig@dal.ca
- [abinit-forum] ecutsm and stress, Emmanuel Arras, 04/07/2009
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