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.Version 5.8.2 of ABINIT
.(sequential version, prepared for a x86_64_linux_gnu4.3 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 : Wed 13 May 2009.
- input file -> /home/gonze/ABINIT/ABINITv5.8.2/5.8.2-private/tests/v5/Input/t01.in
- output file -> t01.out
- root for input files -> t01i
- root for output files -> t01o
DATASET 1 : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 2 xclevel = 1
lmnmax = 6 lnmax = 6 mband = 6 mffmem = 1
P mgfft = 100 mkmem = 2 mpssoang= 2 mpw = 466
mqgrid = 3001 natom = 8 nfft = 10000 nkpt = 2
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 8 n1xccc = 0 ntypat = 1 occopt = 4
================================================================================
P This job should need less than 3.434 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.087 Mbytes ; DEN or POT disk file : 0.078 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 7.7066811151E+00 7.7066811151E+00 7.7066811151E+00 Bohr
amu 1.96966540E+02
diemix 6.00000000E-01
ecut 3.00000000E+00 Hartree
iprctfvw 1
iscf 2
jdtset 1
kpt 0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
kptrlen 1.54133622E+01
kptrlatt 2 -2 0 2 2 0 0 0 1
P mkmem 2
natom 8
nband 6
ndtset 1
ngfft 10 10 100
nkpt 2
nline 6
nnsclo 2
nstep 4
nsym 8
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
occopt 4
prtwf 0
rprim 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 8.0000000000E+00
shiftk -5.00000000E-01 5.00000000E-01 0.00000000E+00
spgroup 99
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
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
toldfe 1.00000000E-11 Hartree
tsmear 5.00000000E-03 Hartree
typat 1 1 1 1 1 1 1 1
wtk 0.50000 0.50000
xangst 0.0000000000E+00 0.0000000000E+00 4.0781999897E-06
2.0391000000E+00 0.0000000000E+00 2.0391040782E+00
0.0000000000E+00 0.0000000000E+00 4.0782000000E+00
2.0391000000E+00 0.0000000000E+00 6.1173000000E+00
0.0000000000E+00 0.0000000000E+00 8.1564000000E+00
2.0391000000E+00 0.0000000000E+00 1.0195500000E+01
0.0000000000E+00 0.0000000000E+00 1.2234600000E+01
2.0391000000E+00 0.0000000000E+00 1.4273700000E+01
xcart 0.0000000000E+00 0.0000000000E+00 7.7066810957E-06
3.8533405576E+00 0.0000000000E+00 3.8533482642E+00
0.0000000000E+00 0.0000000000E+00 7.7066811151E+00
3.8533405576E+00 0.0000000000E+00 1.1560021673E+01
0.0000000000E+00 0.0000000000E+00 1.5413362230E+01
3.8533405576E+00 0.0000000000E+00 1.9266702788E+01
0.0000000000E+00 0.0000000000E+00 2.3120043345E+01
3.8533405576E+00 0.0000000000E+00 2.6973383903E+01
xred 0.0000000000E+00 0.0000000000E+00 1.2499999968E-07
5.0000000000E-01 5.0000000000E-01 6.2500125000E-02
0.0000000000E+00 0.0000000000E+00 1.2500000000E-01
5.0000000000E-01 5.0000000000E-01 1.8750000000E-01
0.0000000000E+00 0.0000000000E+00 2.5000000000E-01
5.0000000000E-01 5.0000000000E-01 3.1250000000E-01
0.0000000000E+00 0.0000000000E+00 3.7500000000E-01
5.0000000000E-01 5.0000000000E-01 4.3750000000E-01
znucl 79.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
================================================================================
== DATASET 1 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.8533406 -3.8533406 0.0000000 G(1)= 0.1297575 -0.1297575 0.0000000
R(2)= 3.8533406 3.8533406 0.0000000 G(2)= 0.1297575 0.1297575 0.0000000
R(3)= 0.0000000 0.0000000 61.6534489 G(3)= 0.0000000 0.0000000 0.0162197
Unit cell volume ucvol= 1.8308896E+03 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= 10 10 100
ecut(hartree)= 3.000 => boxcut(ratio)= 2.08026
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv5.8.2/5.8.2-private/tests/Pspdir/PseudosHGH_pwteter/79au.1.hgh
- pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.8.2/5.8.2-private/tests/Pspdir/PseudosHGH_pwteter/79au.1.hgh
- Hartwigsen-Goedecker-Hutter psp for Au, from PRB58, 3641 (1998)
79.00000 1.00000 10605 znucl, zion, pspdat
3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.6500000
cc1 = -1.9637120; cc2 = -1.6981230; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.9193080; h11s= 1.5395990; h22s= -0.4687790; h33s= -0.7920390
rrp = 1.1403510; h11p= 0.4712290; h22p= -0.4975380; h33p= -0.2097580
k11p= 0.0393490; k22p= 0.1329700; k33p= -0.1534270
- 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= -27.87322470
--- l ekb(1:nproj) -->
0 -3.250798 -0.293559 4.312162
1 -8.257718 -2.028032 7.058275
pspatm: atomic psp has been read and splines computed
-1.78388638E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 6 bands with npw= 444 for ikpt= 1
P newkpt: treating 6 bands with npw= 466 for ikpt= 2
setup2: Arith. and geom. avg. npw (full set) are 455.000 454.867
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -3.6100930665783 -3.610E+00 1.068E-03 6.684E+03 6.878E-02 6.878E-02
ETOT 2 -3.8889570426841 -2.789E-01 8.478E-08 4.328E+03 7.721E-03 6.487E-02
ETOT 3 -4.0248495986473 -1.359E-01 6.667E-09 3.037E+03 2.778E-03 6.281E-02
ETOT 4 -4.1129382490220 -8.809E-02 4.234E-09 2.154E+03 4.215E-03 5.863E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.53377018E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.53377018E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.49812111E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 4 was not enough SCF cycles to converge;
maximum energy difference= 8.809E-02 exceeds toldfe= 1.000E-11
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.1097E-09; max= 4.2345E-09
0.0000 0.2500 0.0000 1 1.13878E-09 kpt; spin; max resid(k); each band:
8.99E-10 2.13E-10 1.14E-09 3.71E-10 8.69E-10 1.66E-10
0.2500 0.5000 0.0000 1 4.23447E-09 kpt; spin; max resid(k); each band:
5.95E-11 6.30E-11 6.04E-10 6.03E-10 4.09E-09 4.23E-09
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000125000
0.500000000000 0.500000000000 0.062500125000
0.000000000000 0.000000000000 0.125000000000
0.500000000000 0.500000000000 0.187500000000
0.000000000000 0.000000000000 0.250000000000
0.500000000000 0.500000000000 0.312500000000
0.000000000000 0.000000000000 0.375000000000
0.500000000000 0.500000000000 0.437500000000
rms dE/dt= 1.0593E+00; max dE/dt= 3.6127E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 -3.614670090586
2 0.000000000000 0.000000000000 -0.581169115358
3 0.000000000000 0.000000000000 0.221448623488
4 0.000000000000 0.000000000000 0.149668759558
5 0.000000000000 0.000000000000 -0.144250294806
6 0.000000000000 0.000000000000 -0.220639633922
7 0.000000000000 0.000000000000 0.576714523673
8 0.000000000000 0.000000000000 3.612698560949
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000407819999
2 2.03910000000000 0.00000000000000 2.03910407819999
3 0.00000000000000 0.00000000000000 4.07820000000000
4 2.03910000000000 0.00000000000000 6.11730000000000
5 0.00000000000000 0.00000000000000 8.15640000000000
6 2.03910000000000 0.00000000000000 10.19550000000000
7 0.00000000000000 0.00000000000000 12.23460000000000
8 2.03910000000000 0.00000000000000 14.27370000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.05862843556145
2 -0.00000000000000 -0.00000000000000 0.00942598171152
3 -0.00000000000000 -0.00000000000000 -0.00359223142807
4 -0.00000000000000 -0.00000000000000 -0.00242798408772
5 -0.00000000000000 -0.00000000000000 0.00233929267469
6 -0.00000000000000 -0.00000000000000 0.00357830428642
7 -0.00000000000000 -0.00000000000000 -0.00935453518240
8 -0.00000000000000 -0.00000000000000 -0.05859726353589
frms,max,avg= 1.7180858E-02 5.8628436E-02 0.000E+00 0.000E+00 4.028E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 3.01479511830199
2 -0.00000000000000 -0.00000000000000 0.48470342721838
3 -0.00000000000000 -0.00000000000000 -0.18471995149553
4 -0.00000000000000 -0.00000000000000 -0.12485195118832
5 -0.00000000000000 -0.00000000000000 0.12029125574321
6 -0.00000000000000 -0.00000000000000 0.18400378913728
7 -0.00000000000000 -0.00000000000000 -0.48102949928328
8 -0.00000000000000 -0.00000000000000 -3.01319218843374
frms,max,avg= 8.8347516E-01 3.0147951E+00 0.000E+00 0.000E+00 2.071E-05 e/A
length scales= 7.706681115134 7.706681115134 7.706681115134 bohr
= 4.078200000000 4.078200000000 4.078200000000 angstroms
prteigrs : about to open file t01o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.22301 Average Vxc (hartree)= -0.13312
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.50000, kpt= 0.0000 0.2500 0.0000 (reduced coord)
-0.47567 -0.46841 -0.43397 -0.38363 -0.31526 -0.23035
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.11917
kpt# 2, nband= 6, wtk= 0.50000, kpt= 0.2500 0.5000 0.0000 (reduced coord)
-0.22663 -0.22662 -0.21107 -0.21104 -0.16782 -0.16780
occupation numbers for kpt# 2
1.93958 1.93778 0.00175 0.00172 0.00000 0.00000
Total charge density [el/Bohr^3]
, Maximum= 1.2792E-02 at reduced coord. 0.5000 0.0000 0.0100
,Next maximum= 1.2755E-02 at reduced coord. 0.0000 0.5000 0.0100
, Minimum= 1.0763E-07 at reduced coord. 0.3000 0.4000 0.7600
,Next minimum= 1.0763E-07 at reduced coord. 0.7000 0.4000 0.7600
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 0.00000000000000E+00
Hartree energy = 1.97442956071811E+01
XC energy = -1.54083509099511E+00
Ewald energy = 1.52924007084602E+01
PspCore energy = -9.74327657551669E-01
Loc. psp. energy= -3.69479810208268E+01
NL psp energy= 0.00000000000000E+00
>>>>> Internal E= -4.42644745373231E+00
-kT*entropy = 9.30187012304778E-04
>>>>>>>>> Etotal= -4.42551726672001E+00
Other information on the energy :
Total energy(eV)= -1.20424449123776E+02 ; Band energy (Ha)= 0.0000000000E+00
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.53377018E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.53377018E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.49812111E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.6053E+01 GPa]
- sigma(1 1)= 2.80493155E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.80493155E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.20602302E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.7066811151E+00 7.7066811151E+00 7.7066811151E+00 Bohr
amu 1.96966540E+02
diemix 6.00000000E-01
ecut 3.00000000E+00 Hartree
etotal1 -4.1129382490E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 5.8628435561E-02
-0.0000000000E+00 -0.0000000000E+00 9.4259817115E-03
-0.0000000000E+00 -0.0000000000E+00 -3.5922314281E-03
-0.0000000000E+00 -0.0000000000E+00 -2.4279840877E-03
-0.0000000000E+00 -0.0000000000E+00 2.3392926747E-03
-0.0000000000E+00 -0.0000000000E+00 3.5783042864E-03
-0.0000000000E+00 -0.0000000000E+00 -9.3545351824E-03
-0.0000000000E+00 -0.0000000000E+00 -5.8597263536E-02
iprctfvw 1
iscf 2
jdtset 1
kpt 0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
kptrlen 1.54133622E+01
kptrlatt 2 -2 0 2 2 0 0 0 1
P mkmem 2
natom 8
nband 6
ndtset 1
ngfft 10 10 100
nkpt 2
nline 6
nnsclo 2
nstep 4
nsym 8
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.119166
1.939583 1.937785 0.001750 0.001716 0.000000 0.000000
occopt 4
prtwf 0
rprim 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 8.0000000000E+00
shiftk -5.00000000E-01 5.00000000E-01 0.00000000E+00
spgroup 99
strten1 9.5337701783E-04 9.5337701783E-04 7.4981211071E-04
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
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
toldfe 1.00000000E-11 Hartree
tsmear 5.00000000E-03 Hartree
typat 1 1 1 1 1 1 1 1
wtk 0.50000 0.50000
xangst 0.0000000000E+00 0.0000000000E+00 4.0781999897E-06
2.0391000000E+00 0.0000000000E+00 2.0391040782E+00
0.0000000000E+00 0.0000000000E+00 4.0782000000E+00
2.0391000000E+00 0.0000000000E+00 6.1173000000E+00
0.0000000000E+00 0.0000000000E+00 8.1564000000E+00
2.0391000000E+00 0.0000000000E+00 1.0195500000E+01
0.0000000000E+00 0.0000000000E+00 1.2234600000E+01
2.0391000000E+00 0.0000000000E+00 1.4273700000E+01
xcart 0.0000000000E+00 0.0000000000E+00 7.7066810957E-06
3.8533405576E+00 0.0000000000E+00 3.8533482642E+00
0.0000000000E+00 0.0000000000E+00 7.7066811151E+00
3.8533405576E+00 0.0000000000E+00 1.1560021673E+01
0.0000000000E+00 0.0000000000E+00 1.5413362230E+01
3.8533405576E+00 0.0000000000E+00 1.9266702788E+01
0.0000000000E+00 0.0000000000E+00 2.3120043345E+01
3.8533405576E+00 0.0000000000E+00 2.6973383903E+01
xred 0.0000000000E+00 0.0000000000E+00 1.2499999968E-07
5.0000000000E-01 5.0000000000E-01 6.2500125000E-02
0.0000000000E+00 0.0000000000E+00 1.2500000000E-01
5.0000000000E-01 5.0000000000E-01 1.8750000000E-01
0.0000000000E+00 0.0000000000E+00 2.5000000000E-01
5.0000000000E-01 5.0000000000E-01 3.1250000000E-01
0.0000000000E+00 0.0000000000E+00 3.7500000000E-01
5.0000000000E-01 5.0000000000E-01 4.3750000000E-01
znucl 79.00000
================================================================================
- Total cpu time (s,m,h): 3.7 0.06 0.001
- Total wall clock time (s,m,h): 3.7 0.06 0.001
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
- routine cpu % wall % number of calls
- (-1=no count)
- fourdp 0.541 14.8 0.558 15.3 1139
- fourwf(pot) 0.340 9.3 0.333 9.1 656
- xc:pot/=fourdp 0.313 8.6 0.301 8.2 281
- ewald 0.252 6.9 0.251 6.9 1
- invars2 0.238 6.5 0.238 6.5 1
- nonlop(apply) 0.164 4.5 0.176 4.8 692
- timing timab 0.103 2.8 0.104 2.8 8
- stress 0.085 2.3 0.085 2.3 1
- ewald2 0.083 2.3 0.083 2.3 1
- abinit(2) 0.068 1.9 0.068 1.9 1
- projbd 0.028 0.8 0.032 0.9 1120
- forces 0.020 0.5 0.020 0.5 4
- vtorho(4)-mkrho- 0.018 0.5 0.019 0.5 8
- nonlop(forces) 0.017 0.5 0.020 0.5 48
- 56 others 0.083 2.3 0.081 2.2
- subtotal 2.353 64.3 2.369 64.8
================================================================================
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] 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 the authors
of this part are not in the list of authors of the first 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).
[2] 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.
And optionally :
[3] 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).
[4] Iterative minimization techniques for ab initio total-energy calculations:
molecular dynamics and conjugate gradients.
M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias and J.D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
================================================================================
Calculation completed.
.Delivered 5 WARNINGs and 4 COMMENTs to log file.
+Overall time at end (sec) : cpu= 3.7 wall= 3.7
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