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.Version 6.8.1 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu4.4 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Sat 4 Jun 2011.
- ( at 16h23 )
- input file -> /home/gonze/ABINIT/ABINITv6.8.1/trunk/6.8.1-private/tests/libxc/Input/t11.in
- output file -> t11.out
- root for input files -> t11i
- root for output files -> t11o
DATASET 2 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 3 xclevel = 2
lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1
P mgfft = 32 mkmem = 1 mpssoang= 1 mpw = 2118
mqgrid = 3001 natom = 1 nfft = 32768 nkpt = 1
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 1 occopt = 1
================================================================================
P This job should need less than 7.461 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 3 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 3 xclevel = 2
lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1
P mgfft = 32 mkmem = 1 mpssoang= 1 mpw = 2118
mqgrid = 3001 natom = 1 nfft = 32768 nkpt = 1
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 1 occopt = 1
================================================================================
P This job should need less than 7.461 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 4 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 3 xclevel = 2
lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1
P mgfft = 32 mkmem = 1 mpssoang= 1 mpw = 2118
mqgrid = 3001 natom = 1 nfft = 32768 nkpt = 1
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 1 occopt = 1
================================================================================
P This job should need less than 7.461 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- accesswff0 = 0 , fftalg0 =112 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- nproc = 1
-
-outvars: echo values of preprocessed input variables --------
acell 5.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr
amu 4.00260200E+00
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 5.00000000E+01 Hartree
iscf 3
ixc2 -12203
ixc3 -12204
ixc4 -12205
jdtset 2 3 4
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
kptopt 0
P mkmem 1
natom 1
nband 1
ndtset 3
ngfft 32 32 32
nkpt 1
nline 1
nstep 1
nsym 48
ntypat 1
occ 2.000000
prtden 0
prteig 0
prtwf 0
spgroup 221
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
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
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 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
tolwfr 1.00000000E-14
typat 1
usekden 1
znucl 2.00000
================================================================================
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 2 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv6.8.1/trunk/6.8.1-private/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv6.8.1/trunk/6.8.1-private/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 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= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
2.51327412E-05 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 1 bands with npw= 2118 for ikpt= 1 by node 0
setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.7391121933850 -2.739E+00 4.073E-01 1.784E+04
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.27863256E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.27863256E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.27863256E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 4.073E-01 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 4.0727E-01; max= 4.0727E-01
0.2500 0.2500 0.2500 1 4.07265E-01 kpt; spin; max resid(k); each band:
4.07E-01
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -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
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = 0.04838 Average Vxc (hartree)= -0.22267
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
0.04838
Total charge density [el/Bohr^3]
, Maximum= 1.4035E+00 at reduced coord. 0.0000 0.0000 0.0000
,Next maximum= 1.2155E+00 at reduced coord. 0.0000 0.0000 0.9688
, Minimum= 2.1484E-04 at reduced coord. 0.5000 0.5000 0.0000
,Next minimum= 2.1484E-04 at reduced coord. 0.5000 0.0000 0.5000
, Integrated= 2.0000E+00
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 2.08586920251776E+00
Hartree energy = 6.86444704361343E-01
XC energy = -9.25335135184280E-01
Ewald energy = -1.13491899179226E+00
PspCore energy = 2.01061929829747E-07
Loc. psp. energy= -3.45117217434947E+00
NL psp energy= 0.00000000000000E+00
>>>>>>>>> Etotal= -2.73911219338498E+00
Other information on the energy :
Total energy(eV)= -7.45350333298053E+01 ; Band energy (Ha)= 9.6752936435E-02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.27863256E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.27863256E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.27863256E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.5530E+02 GPa]
- sigma(1 1)= 1.55302706E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.55302706E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.55302706E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv6.8.1/trunk/6.8.1-private/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv6.8.1/trunk/6.8.1-private/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 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= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
P newkpt: treating 1 bands with npw= 2118 for ikpt= 1 by node 0
setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.7660812719745 -2.766E+00 4.073E-01 2.409E+05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.01702413E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.01702413E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.01702413E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 4.073E-01 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 4.0727E-01; max= 4.0727E-01
0.2500 0.2500 0.2500 1 4.07265E-01 kpt; spin; max resid(k); each band:
4.07E-01
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -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
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = 0.04838 Average Vxc (hartree)= 0.10837
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
0.04838
Total charge density [el/Bohr^3]
, Maximum= 1.4035E+00 at reduced coord. 0.0000 0.0000 0.0000
,Next maximum= 1.2155E+00 at reduced coord. 0.0000 0.0000 0.9688
, Minimum= 2.1484E-04 at reduced coord. 0.5000 0.5000 0.0000
,Next minimum= 2.1484E-04 at reduced coord. 0.5000 0.0000 0.5000
, Integrated= 2.0000E+00
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 2.08586920251776E+00
Hartree energy = 6.86444704361343E-01
XC energy = -9.52304213773810E-01
Ewald energy = -1.13491899179226E+00
PspCore energy = 2.01061929829747E-07
Loc. psp. energy= -3.45117217434947E+00
NL psp energy= 0.00000000000000E+00
>>>>>>>>> Etotal= -2.76608127197451E+00
Other information on the energy :
Total energy(eV)= -7.52688992796555E+01 ; Band energy (Ha)= 9.6752936435E-02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.01702413E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.01702413E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.01702413E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.7703E+02 GPa]
- sigma(1 1)= 1.77026932E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.77026932E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.77026932E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 4 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv6.8.1/trunk/6.8.1-private/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv6.8.1/trunk/6.8.1-private/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 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= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
P newkpt: treating 1 bands with npw= 2118 for ikpt= 1 by node 0
setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.7498541966176 -2.750E+00 4.073E-01 7.951E+03
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.40304196E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.40304196E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.40304196E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 4.073E-01 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 4.0727E-01; max= 4.0727E-01
0.2500 0.2500 0.2500 1 4.07265E-01 kpt; spin; max resid(k); each band:
4.07E-01
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -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
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = 0.04838 Average Vxc (hartree)= -0.17920
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
0.04838
Total charge density [el/Bohr^3]
, Maximum= 1.4035E+00 at reduced coord. 0.0000 0.0000 0.0000
,Next maximum= 1.2155E+00 at reduced coord. 0.0000 0.0000 0.9688
, Minimum= 2.1484E-04 at reduced coord. 0.5000 0.5000 0.0000
,Next minimum= 2.1484E-04 at reduced coord. 0.5000 0.0000 0.5000
, Integrated= 2.0000E+00
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 2.08586920251776E+00
Hartree energy = 6.86444704361343E-01
XC energy = -9.36077138416882E-01
Ewald energy = -1.13491899179226E+00
PspCore energy = 2.01061929829747E-07
Loc. psp. energy= -3.45117217434947E+00
NL psp energy= 0.00000000000000E+00
>>>>>>>>> Etotal= -2.74985419661758E+00
Other information on the energy :
Total energy(eV)= -7.48273381031930E+01 ; Band energy (Ha)= 9.6752936435E-02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.40304196E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.40304196E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.40304196E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0012E+02 GPa]
- sigma(1 1)= 1.00120934E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.00120934E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.00120934E+02 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 5.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr
amu 4.00260200E+00
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 5.00000000E+01 Hartree
etotal2 -2.7391121934E+00
etotal3 -2.7660812720E+00
etotal4 -2.7498541966E+00
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
iscf 3
ixc2 -12203
ixc3 -12204
ixc4 -12205
jdtset 2 3 4
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
kptopt 0
P mkmem 1
natom 1
nband 1
ndtset 3
ngfft 32 32 32
nkpt 1
nline 1
nstep 1
nsym 48
ntypat 1
occ 2.000000
prtden 0
prteig 0
prtwf 0
spgroup 221
strten2 5.2786325625E-03 5.2786325625E-03 5.2786325625E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 6.0170241291E-03 6.0170241291E-03 6.0170241291E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 3.4030419640E-03 3.4030419640E-03 3.4030419640E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-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 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
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
tolwfr 1.00000000E-14
typat 1
usekden 1
znucl 2.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] ABINIT : First-principles approach of materials and nanosystem properties.
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Computer Phys. Comm. 180, 2582-2615 (2009).
- Comment : the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/about/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
-
- [2] A brief introduction to the ABINIT software package.
- X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet,
- M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval,
- L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.
- Z. Kristallogr. 220, 558-562 (2005).
- Comment : the second generic paper describing the ABINIT project. Note that this paper
- should be cited especially if you are using the GW part of ABINIT, as several authors
- of this part are not in the list of authors of the first or third paper.
- The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf.
- Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag,
- the licence allows the authors to put it on the Web).
-
-
- And optionally :
-
- [3] First-principles computation of material properties : the ABINIT software project.
- X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic,
- M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan.
- Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7
- Comment : the original paper describing the ABINIT project.
-
- [4] Fast radix 2, 3, 4 and 5 kernels for Fast Fourier Transformations
- on computers with overlapping multiply-add instructions.
- S. Goedecker, SIAM J. on Scientific Computing 18, 1605 (1997).
-
- Proc. 0 individual time (sec): cpu= 1.2 wall= 1.2
================================================================================
Calculation completed.
.Delivered 12 WARNINGs and 15 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.2 wall= 1.2
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