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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 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 : Fri 13 Sep 2024.
- ( at 19h01 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/libxc_t68/t68.abi
- output file -> t68.abo
- root for input files -> t68i
- root for output files -> t68o
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 = 2 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 32 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 8 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 2
- mband = 4 mffmem = 1 mkmem = 1
mpw = 1207 nfft = 23328 nkpt = 1
================================================================================
P This job should need less than 13.607 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.149 Mbytes ; DEN or POT disk file : 0.358 Mbytes.
================================================================================
DATASET 2 : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 32 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 8 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 2
- mband = 4 mffmem = 1 mkmem = 1
mpw = 1207 nfft = 23328 nkpt = 1
================================================================================
P This job should need less than 13.607 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.149 Mbytes ; DEN or POT disk file : 0.358 Mbytes.
================================================================================
DATASET 3 : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 32 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 8 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 2
- mband = 4 mffmem = 1 mkmem = 1
mpw = 1207 nfft = 23328 nkpt = 1
================================================================================
P This job should need less than 13.607 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.149 Mbytes ; DEN or POT disk file : 0.358 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 9.4486306644E+00 7.5589045315E+00 7.5589045315E+00 Bohr
amu 1.20110000E+01 1.00794000E+00
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 1.30000000E+01 Hartree
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 2
getxred1 0
getxred2 1
getxred3 2
ionmov 2
istwfk 1
ixc1 11
ixc2 41
ixc3 -428
jdtset 1 2 3
kptns_hf2 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptns_hf3 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 7.55890453E+00
P mkmem 1
natom 2
nband 4
nbandhf 3
ndtset 3
ngfft 32 27 27
nkpt 1
nkpthf 1
nspden 2
nsppol 2
nstep 25
nsym 8
ntime 15
ntypat 2
occ 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 0.000000 0.000000
optforces 1
spgroup 99
spinmagntarget 1.00000000E+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 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
tolrff 2.00000000E-02
typat 1 2
usefock1 0
usefock2 1
usefock3 1
xangst -5.6200000000E-01 0.0000000000E+00 0.0000000000E+00
5.6200000000E-01 0.0000000000E+00 0.0000000000E+00
xcart -1.0620260867E+00 0.0000000000E+00 0.0000000000E+00
1.0620260867E+00 0.0000000000E+00 0.0000000000E+00
xred -1.1240000000E-01 0.0000000000E+00 0.0000000000E+00
1.1240000000E-01 0.0000000000E+00 0.0000000000E+00
znucl 6.00000 1.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 1207, }
cutoff_energies: {ecut: 13.0, pawecutdg: -1.0, }
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 9.4486307 0.0000000 0.0000000 G(1)= 0.1058354 0.0000000 0.0000000
R(2)= 0.0000000 7.5589045 0.0000000 G(2)= 0.0000000 0.1322943 0.0000000
R(3)= 0.0000000 0.0000000 7.5589045 G(3)= 0.0000000 0.0000000 0.1322943
Unit cell volume ucvol= 5.3986677E+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 27 27
ecut(hartree)= 13.000 => boxcut(ratio)= 2.08662
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/C.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/C.psp8
- C ONCVPSP-3.2.3 r_core= 1.51078 1.70218
- 6.00000 4.00000 160922 znucl, zion, pspdat
8 11 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 6.54852399
--- l ekb(1:nproj) -->
0 5.385069 0.619074
1 -3.489168 -1.040664
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/H.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/H.psp8
- H ONCVPSP r_core= 1.01 0.71
- 1.00000 1.00000 161003 znucl, zion, pspdat
8 11 1 4 300 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
2.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 1
extension_switch 1
pspatm : epsatm= 0.36200384
--- l ekb(1:nproj) -->
0 -7.905942 -0.865230
1 -6.853045
pspatm: atomic psp has been read and splines computed
3.45526392E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1207.000 1207.000
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 2.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -6.3045386077735 -6.305E+00 2.847E-02 1.026E+02 8.118E-03 8.118E-03
ETOT 2 -6.3287365942810 -2.420E-02 2.043E-06 3.178E+01 9.362E-03 1.244E-03
ETOT 3 -6.3296256696995 -8.891E-04 2.075E-05 1.157E+01 5.717E-03 4.473E-03
ETOT 4 -6.3300134092349 -3.877E-04 3.640E-05 4.909E-01 3.805E-03 8.278E-03
ETOT 5 -6.3300302932062 -1.688E-05 9.119E-07 7.627E-02 2.165E-05 8.300E-03
ETOT 6 -6.3300320259938 -1.733E-06 1.517E-07 7.533E-03 2.748E-05 8.327E-03
At SCF step 6, forces are sufficiently converged :
for the second time, max diff in force= 2.748E-05 is less than < tolrff= 2.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.59659960E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.95285104E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.95285104E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.4486307, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.5589045, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.5589045, ]
lattice_lengths: [ 9.44863, 7.55890, 7.55890, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.3986677E+02
convergence: {deltae: -1.733E-06, res2: 7.533E-03, residm: 1.517E-07, diffor: 2.748E-05, }
etotal : -6.33003203E+00
entropy : 0.00000000E+00
fermie : -1.50940312E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.59659960E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.95285104E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.95285104E-04, ]
pressure_GPa: -4.2811E+00
xred :
- [ -1.1240E-01, 0.0000E+00, 0.0000E+00, C]
- [ 1.1240E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -8.32730525E-03, -0.00000000E+00, -0.00000000E+00, ]
- [ 8.32730525E-03, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 8.32730525E-03, max: 8.32730525E-03, mean: 8.32730525E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 2.010152 1.260263 3.270415 0.749888
2 2.00000 1.039264 0.845138 1.884402 0.194126
---------------------------------------------------------------------
Sum: 3.049416 2.105401 5.154817 0.944015
Total magnetization (from the atomic spheres): 0.944015
Total magnetization (exact up - dn): 1.000000
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.06202608668173E+00 0.00000000000000E+00 0.00000000000000E+00
1.06202608668173E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-1.12400000000000E-01 0.00000000000000E+00 0.00000000000000E+00
1.12400000000000E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.32731E-03 4.80777E-03 (free atoms)
-8.32730525370961E-03 -0.00000000000000E+00 -0.00000000000000E+00
8.32730525370961E-03 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
7.86816317722548E-02 0.00000000000000E+00 0.00000000000000E+00
-7.86816317722548E-02 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -6.33003202599384E+00
--- Iteration: ( 2/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 2.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -6.3301236616112 -6.330E+00 3.041E-09 8.493E+00 4.605E-03 3.723E-03
ETOT 2 -6.3301286201894 -4.959E-06 2.152E-11 2.140E+00 5.719E-04 3.151E-03
ETOT 3 -6.3301287678965 -1.477E-07 2.730E-08 1.188E-02 9.849E-05 3.249E-03
ETOT 4 -6.3301287795920 -1.170E-08 1.574E-09 1.473E-03 3.246E-05 3.282E-03
ETOT 5 -6.3301287797429 -1.509E-10 1.638E-11 9.062E-06 1.144E-05 3.293E-03
At SCF step 5, forces are sufficiently converged :
for the second time, max diff in force= 1.144E-05 is less than < tolrff= 2.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.08787886E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.95617071E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.95617071E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.4486307, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.5589045, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.5589045, ]
lattice_lengths: [ 9.44863, 7.55890, 7.55890, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.3986677E+02
convergence: {deltae: -1.509E-10, res2: 9.062E-06, residm: 1.638E-11, diffor: 1.144E-05, }
etotal : -6.33012878E+00
entropy : 0.00000000E+00
fermie : -1.50832952E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.08787886E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.95617071E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.95617071E-04, ]
pressure_GPa: -4.4339E+00
xred :
- [ -1.1328E-01, 0.0000E+00, 0.0000E+00, C]
- [ 1.1328E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -3.29310943E-03, -0.00000000E+00, -0.00000000E+00, ]
- [ 3.29310943E-03, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 3.29310943E-03, max: 3.29310943E-03, mean: 3.29310943E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 2.004900 1.254185 3.259085 0.750715
2 2.00000 1.025588 0.839307 1.864894 0.186281
---------------------------------------------------------------------
Sum: 3.030487 2.093491 5.123979 0.936996
Total magnetization (from the atomic spheres): 0.936996
Total magnetization (exact up - dn): 1.000000
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.07035339193544E+00 0.00000000000000E+00 0.00000000000000E+00
1.07035339193544E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-1.13281324029847E-01 0.00000000000000E+00 0.00000000000000E+00
1.13281324029847E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.29311E-03 1.90128E-03 (free atoms)
-3.29310942943916E-03 -0.00000000000000E+00 -0.00000000000000E+00
3.29310942943916E-03 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
3.11153747363165E-02 0.00000000000000E+00 0.00000000000000E+00
-3.11153747363165E-02 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -6.33012877974292E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-9.67537E-05
Relative =-1.52848E-05
--- Iteration: ( 3/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 2.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -6.3301449484469 -6.330E+00 1.434E-09 5.311E+00 2.967E-03 3.259E-04
ETOT 2 -6.3301470780764 -2.130E-06 8.561E-12 1.355E+00 3.471E-04 2.112E-05
ETOT 3 -6.3301471359849 -5.791E-08 9.805E-09 5.211E-03 9.628E-05 7.516E-05
ETOT 4 -6.3301471403367 -4.352E-09 5.855E-10 6.608E-04 1.677E-05 9.193E-05
ETOT 5 -6.3301471403669 -3.020E-11 5.695E-12 4.152E-06 7.288E-06 9.922E-05
ETOT 6 -6.3301471404442 -7.734E-11 8.981E-12 7.877E-08 2.812E-06 9.640E-05
ETOT 7 -6.3301471404447 -4.814E-13 3.962E-15 8.528E-09 1.814E-07 9.659E-05
ETOT 8 -6.3301471404448 -1.101E-13 9.158E-15 3.382E-10 1.860E-08 9.660E-05
At SCF step 8, forces are sufficiently converged :
for the second time, max diff in force= 1.860E-08 is less than < tolrff= 2.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.04457673E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.95587819E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.95587819E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.4486307, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.5589045, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.5589045, ]
lattice_lengths: [ 9.44863, 7.55890, 7.55890, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.3986677E+02
convergence: {deltae: -1.101E-13, res2: 3.382E-10, residm: 9.158E-15, diffor: 1.860E-08, }
etotal : -6.33014714E+00
entropy : 0.00000000E+00
fermie : -1.50723922E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.04457673E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.95587819E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.95587819E-04, ]
pressure_GPa: -4.5271E+00
xred :
- [ -1.1386E-01, 0.0000E+00, 0.0000E+00, C]
- [ 1.1386E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -9.66038580E-05, -0.00000000E+00, -0.00000000E+00, ]
- [ 9.66038580E-05, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 9.66038580E-05, max: 9.66038580E-05, mean: 9.66038580E-05, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 1.993340 1.241917 3.235258 0.751423
2 2.00000 1.012900 0.833621 1.846522 0.179279
---------------------------------------------------------------------
Sum: 3.006241 2.075539 5.081779 0.930702
Total magnetization (from the atomic spheres): 0.930702
Total magnetization (exact up - dn): 1.000000
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.07580068250777E+00 0.00000000000000E+00 0.00000000000000E+00
1.07580068250777E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-1.13857840433736E-01 0.00000000000000E+00 0.00000000000000E+00
1.13857840433736E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.66039E-05 5.57743E-05 (free atoms)
-9.66038579651800E-05 -0.00000000000000E+00 -0.00000000000000E+00
9.66038579651800E-05 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
9.12774174671868E-04 0.00000000000000E+00 0.00000000000000E+00
-9.12774174671868E-04 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -6.33014714044481E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.83607E-05
Relative =-2.90052E-06
--- Iteration: ( 4/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 2.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -6.3301471546348 -6.330E+00 1.330E-12 2.247E-02 8.855E-05 8.055E-06
ETOT 2 -6.3301471565415 -1.907E-09 7.479E-15 5.315E-03 1.025E-05 2.190E-06
ETOT 3 -6.3301471565960 -5.450E-11 8.718E-12 4.539E-06 2.907E-06 7.173E-07
ETOT 4 -6.3301471565992 -3.188E-12 4.297E-13 5.249E-07 5.910E-07 1.308E-06
ETOT 5 -6.3301471565992 -1.421E-14 3.248E-15 2.935E-09 2.415E-07 1.550E-06
ETOT 6 -6.3301471565994 -1.998E-13 6.480E-15 6.502E-11 7.412E-08 1.476E-06
ETOT 7 -6.3301471565996 -1.936E-13 5.897E-18 6.059E-12 5.191E-09 1.481E-06
ETOT 8 -6.3301471565994 1.963E-13 4.253E-18 2.066E-13 3.388E-10 1.481E-06
At SCF step 8, forces are sufficiently converged :
for the second time, max diff in force= 3.388E-10 is less than < tolrff= 2.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.07320772E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.95587330E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.95587330E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.4486307, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.5589045, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.5589045, ]
lattice_lengths: [ 9.44863, 7.55890, 7.55890, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.3986677E+02
convergence: {deltae: 1.963E-13, res2: 2.066E-13, residm: 4.253E-18, diffor: 3.388E-10, }
etotal : -6.33014716E+00
entropy : 0.00000000E+00
fermie : -1.50720559E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.07320772E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.95587330E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.95587330E-04, ]
pressure_GPa: -4.5299E+00
xred :
- [ -1.1388E-01, 0.0000E+00, 0.0000E+00, C]
- [ 1.1388E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.48120909E-06, -0.00000000E+00, -0.00000000E+00, ]
- [ 1.48120909E-06, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 1.48120909E-06, max: 1.48120909E-06, mean: 1.48120909E-06, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 1.993293 1.241862 3.235154 0.751431
2 2.00000 1.012782 0.833568 1.846350 0.179213
---------------------------------------------------------------------
Sum: 3.006075 2.075430 5.081505 0.930644
Total magnetization (from the atomic spheres): 0.930644
Total magnetization (exact up - dn): 1.000000
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.07596530893278E+00 0.00000000000000E+00 0.00000000000000E+00
1.07596530893278E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-1.13875263744145E-01 0.00000000000000E+00 0.00000000000000E+00
1.13875263744145E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.48121E-06 8.55176E-07 (free atoms)
-1.48120909111558E-06 -0.00000000000000E+00 -0.00000000000000E+00
1.48120909111558E-06 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.39953976387445E-05 0.00000000000000E+00 0.00000000000000E+00
-1.39953976387445E-05 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -6.33014715659943E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.61546E-08
Relative =-2.55201E-09
At Broyd/MD step 4, gradients are converged :
max grad (force/stress) = 1.4812E-06 < tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.183E-19; max= 42.534E-19
reduced coordinates (array xred) for 2 atoms
-0.113875263744 0.000000000000 0.000000000000
0.113875263744 0.000000000000 0.000000000000
rms dE/dt= 9.4075E-06; max dE/dt= 2.2340E-05; dE/dt below (all hartree)
1 0.000022340103 0.000000000000 0.000000000000
2 -0.000005650692 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.56937631872072 0.00000000000000 0.00000000000000
2 0.56937631872072 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000148120909 -0.00000000000000 -0.00000000000000
2 0.00000148120909 -0.00000000000000 -0.00000000000000
frms,max,avg= 8.5517647E-07 1.4812091E-06 -8.832E-07 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00007616682748 -0.00000000000000 -0.00000000000000
2 0.00007616682748 -0.00000000000000 -0.00000000000000
frms,max,avg= 4.3974938E-05 7.6166827E-05 -4.541E-05 0.000E+00 0.000E+00 e/A
length scales= 9.448630664428 7.558904531543 7.558904531543 bohr
= 5.000000000000 4.000000000000 4.000000000000 angstroms
prteigrs : about to open file t68o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.15072 Average Vxc (hartree)= -0.15036
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.54928 -0.23447 -0.15072 -0.15072
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.50175 -0.21267 -0.07195 -0.07195
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 4, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.84092182418306E+00
hartree : 2.58463374635386E+00
xc : -2.25083738868703E+00
Ewald energy : -2.38926034478681E+00
psp_core : 6.40021599824447E-02
local_psp : -7.83124707881027E+00
non_local_psp : -3.48360074834685E-01
total_energy : -6.33014715659943E+00
total_energy_eV : -1.72252064168515E+02
band_energy : -1.64889051105648E+00
...
rms coord change= 8.5174E-04 atom, delta coord (reduced):
1 -0.001475263744 0.000000000000 0.000000000000
2 0.001475263744 0.000000000000 0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.07320772E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.95587330E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.95587330E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.5299E+00 GPa]
- sigma(1 1)= 2.08100921E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.75437695E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.75437695E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 1207, }
cutoff_energies: {ecut: 13.0, pawecutdg: -1.0, }
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
find_getdtset : getxred/=0, take data from output of dataset with index 1.
Exchange-correlation functional for the present dataset will be:
PBE0 with alpha=0.25
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 9.4486307 0.0000000 0.0000000 G(1)= 0.1058354 0.0000000 0.0000000
R(2)= 0.0000000 7.5589045 0.0000000 G(2)= 0.0000000 0.1322943 0.0000000
R(3)= 0.0000000 0.0000000 7.5589045 G(3)= 0.0000000 0.0000000 0.1322943
Unit cell volume ucvol= 5.3986677E+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 27 27
ecut(hartree)= 13.000 => boxcut(ratio)= 2.08662
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/C.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/C.psp8
- C ONCVPSP-3.2.3 r_core= 1.51078 1.70218
- 6.00000 4.00000 160922 znucl, zion, pspdat
8 11 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 6.54852399
--- l ekb(1:nproj) -->
0 5.385069 0.619074
1 -3.489168 -1.040664
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/H.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/H.psp8
- H ONCVPSP r_core= 1.01 0.71
- 1.00000 1.00000 161003 znucl, zion, pspdat
8 11 1 4 300 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
2.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 1
extension_switch 1
pspatm : epsatm= 0.36200384
--- l ekb(1:nproj) -->
0 -7.905942 -0.865230
1 -6.853045
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t68o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 1207.000 1207.000
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 2.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -6.3484180905708 -6.348E+00 5.989E-09 7.627E-01 3.956E-03 3.956E-03
ETOT 2 -6.3484928668418 -7.478E-05 7.152E-11 3.836E-01 4.258E-04 4.382E-03
ETOT 3 -6.3484953340547 -2.467E-06 7.826E-08 1.964E-02 4.556E-04 4.837E-03
ETOT 4 -6.3484970210330 -1.687E-06 2.096E-09 1.824E-03 1.238E-04 4.714E-03
ETOT 5 -6.3484971583086 -1.373E-07 4.143E-09 1.294E-03 2.201E-04 4.494E-03
ETOT 6 -6.3484971675118 -9.203E-09 3.557E-09 6.746E-04 1.837E-04 4.677E-03
ETOT 7 -6.3484972462944 -7.878E-08 1.785E-10 1.847E-04 3.318E-05 4.644E-03
ETOT 8 -6.3484972861528 -3.986E-08 5.063E-10 2.745E-05 6.125E-05 4.583E-03
At SCF step 8, forces are sufficiently converged :
for the second time, max diff in force= 6.125E-05 is less than < tolrff= 2.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.22487440E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.51234504E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.51234504E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.4486307, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.5589045, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.5589045, ]
lattice_lengths: [ 9.44863, 7.55890, 7.55890, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.3986677E+02
convergence: {deltae: -3.986E-08, res2: 2.745E-05, residm: 5.063E-10, diffor: 6.125E-05, }
etotal : -6.34849729E+00
entropy : 0.00000000E+00
fermie : -2.28099241E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.22487440E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.51234504E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.51234504E-04, ]
pressure_GPa: -5.4401E+00
xred :
- [ -1.1388E-01, 0.0000E+00, 0.0000E+00, C]
- [ 1.1388E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ 4.58288855E-03, -0.00000000E+00, -0.00000000E+00, ]
- [ -4.58288855E-03, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 4.58288855E-03, max: 4.58288855E-03, mean: 4.58288855E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 1.996789 1.233876 3.230665 0.762912
2 2.00000 1.011554 0.832901 1.844455 0.178653
---------------------------------------------------------------------
Sum: 3.008343 2.066777 5.075120 0.941566
Total magnetization (from the atomic spheres): 0.941566
Total magnetization (exact up - dn): 1.000000
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.07596530893278E+00 0.00000000000000E+00 0.00000000000000E+00
1.07596530893278E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-1.13875263744145E-01 0.00000000000000E+00 0.00000000000000E+00
1.13875263744145E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.58289E-03 2.64593E-03 (free atoms)
4.58288854898555E-03 -0.00000000000000E+00 -0.00000000000000E+00
-4.58288854898555E-03 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.33020212756018E-02 -0.00000000000000E+00 -0.00000000000000E+00
4.33020212756018E-02 0.00000000000000E+00 0.00000000000000E+00
Total energy (etotal) [Ha]= -6.34849728615279E+00
--- Iteration: ( 2/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 2.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -6.3485147889041 -6.349E+00 6.313E-10 2.825E+00 4.566E-03 1.737E-05
ETOT 2 -6.3485263293582 -1.154E-05 6.036E-12 7.256E-01 1.680E-03 1.698E-03
ETOT 3 -6.3485267883152 -4.590E-07 1.514E-08 1.997E-03 7.664E-05 1.774E-03
ETOT 4 -6.3485269821565 -1.938E-07 9.391E-10 6.313E-04 6.180E-05 1.836E-03
ETOT 5 -6.3485270062273 -2.407E-08 4.500E-10 4.713E-05 8.291E-05 1.919E-03
ETOT 6 -6.3485270155254 -9.298E-09 8.140E-11 7.987E-06 1.353E-05 1.905E-03
ETOT 7 -6.3485270158878 -3.624E-10 2.191E-11 1.692E-06 6.043E-06 1.899E-03
At SCF step 7, forces are sufficiently converged :
for the second time, max diff in force= 6.043E-06 is less than < tolrff= 2.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.39427475E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.51345234E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.51345234E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.4486307, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.5589045, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.5589045, ]
lattice_lengths: [ 9.44863, 7.55890, 7.55890, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.3986677E+02
convergence: {deltae: -3.624E-10, res2: 1.692E-06, residm: 2.191E-11, diffor: 6.043E-06, }
etotal : -6.34852702E+00
entropy : 0.00000000E+00
fermie : -2.28192935E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.39427475E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.51345234E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.51345234E-04, ]
pressure_GPa: -5.3608E+00
xred :
- [ -1.1339E-01, 0.0000E+00, 0.0000E+00, C]
- [ 1.1339E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ 1.89938022E-03, -0.00000000E+00, -0.00000000E+00, ]
- [ -1.89938022E-03, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 1.89938022E-03, max: 1.89938022E-03, mean: 1.89938022E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 2.008039 1.245790 3.253829 0.762249
2 2.00000 1.023634 0.838318 1.861952 0.185316
---------------------------------------------------------------------
Sum: 3.031673 2.084108 5.115781 0.947565
Total magnetization (from the atomic spheres): 0.947565
Total magnetization (exact up - dn): 1.000000
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.07138242038379E+00 0.00000000000000E+00 0.00000000000000E+00
1.07138242038379E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-1.13390231710219E-01 0.00000000000000E+00 0.00000000000000E+00
1.13390231710219E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.89938E-03 1.09661E-03 (free atoms)
1.89938021937171E-03 -0.00000000000000E+00 -0.00000000000000E+00
-1.89938021937171E-03 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.79465421841639E-02 -0.00000000000000E+00 -0.00000000000000E+00
1.79465421841639E-02 0.00000000000000E+00 0.00000000000000E+00
Total energy (etotal) [Ha]= -6.34852701588779E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.97297E-05
Relative =-4.68295E-06
--- Iteration: ( 3/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 2.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -6.3485269014587 -6.349E+00 3.124E-10 1.786E+00 3.226E-03 1.327E-03
ETOT 2 -6.3485327521902 -5.851E-06 3.037E-12 4.413E-01 1.173E-03 1.537E-04
ETOT 3 -6.3485329918951 -2.397E-07 7.084E-09 1.232E-03 3.392E-05 1.197E-04
ETOT 4 -6.3485330958571 -1.040E-07 7.026E-10 1.967E-04 5.536E-05 6.437E-05
ETOT 5 -6.3485331048883 -9.031E-09 1.335E-10 2.176E-05 4.593E-05 1.844E-05
ETOT 6 -6.3485331079205 -3.032E-09 3.342E-11 3.845E-06 6.706E-06 2.515E-05
ETOT 7 -6.3485331081032 -1.827E-10 7.050E-12 2.677E-07 3.638E-06 2.879E-05
ETOT 8 -6.3485331081373 -3.407E-11 1.421E-12 3.611E-08 1.399E-06 2.739E-05
ETOT 9 -6.3485331081415 -4.186E-12 6.353E-14 5.833E-08 1.043E-06 2.843E-05
ETOT 10 -6.3485331081421 -5.986E-13 1.324E-13 1.264E-08 2.425E-07 2.867E-05
ETOT 11 -6.3485331081412 9.042E-13 3.629E-15 1.592E-08 6.234E-08 2.874E-05
At SCF step 11, forces are sufficiently converged :
for the second time, max diff in force= 6.234E-08 is less than < tolrff= 2.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.79186947E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.51350432E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.51350432E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.4486307, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.5589045, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.5589045, ]
lattice_lengths: [ 9.44863, 7.55890, 7.55890, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.3986677E+02
convergence: {deltae: 9.042E-13, res2: 1.592E-08, residm: 3.629E-15, diffor: 6.234E-08, }
etotal : -6.34853311E+00
entropy : 0.00000000E+00
fermie : -2.28258990E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.79186947E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.51350432E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.51350432E-04, ]
pressure_GPa: -5.3019E+00
xred :
- [ -1.1305E-01, 0.0000E+00, 0.0000E+00, C]
- [ 1.1305E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -2.87351277E-05, -0.00000000E+00, -0.00000000E+00, ]
- [ 2.87351277E-05, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 2.87351277E-05, max: 2.87351277E-05, mean: 2.87351277E-05, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 2.009006 1.246952 3.255958 0.762053
2 2.00000 1.025980 0.839347 1.865326 0.186633
---------------------------------------------------------------------
Sum: 3.034985 2.086299 5.121284 0.948686
Total magnetization (from the atomic spheres): 0.948686
Total magnetization (exact up - dn): 1.000000
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.06813866378298E+00 0.00000000000000E+00 0.00000000000000E+00
1.06813866378298E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-1.13046927297546E-01 0.00000000000000E+00 0.00000000000000E+00
1.13046927297546E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.87351E-05 1.65902E-05 (free atoms)
-2.87351276519495E-05 -0.00000000000000E+00 -0.00000000000000E+00
2.87351276519495E-05 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.71507608278470E-04 0.00000000000000E+00 0.00000000000000E+00
-2.71507608278469E-04 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -6.34853310814117E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.09225E-06
Relative =-9.59632E-07
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 2.8735E-05 < tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.838E-16; max= 36.288E-16
reduced coordinates (array xred) for 2 atoms
-0.113046927298 0.000000000000 0.000000000000
0.113046927298 0.000000000000 0.000000000000
rms dE/dt= 6.0384E-04; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.000738517127 0.000000000000 0.000000000000
2 -0.001281532344 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.56523463648773 0.00000000000000 0.00000000000000
2 0.56523463648773 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00002873512765 -0.00000000000000 -0.00000000000000
2 0.00002873512765 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.6590234E-05 2.8735128E-05 1.069E-04 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00147761954996 -0.00000000000000 -0.00000000000000
2 0.00147761954996 -0.00000000000000 -0.00000000000000
frms,max,avg= 8.5310404E-04 1.4776195E-03 5.497E-03 0.000E+00 0.000E+00 e/A
length scales= 9.448630664428 7.558904531543 7.558904531543 bohr
= 5.000000000000 4.000000000000 4.000000000000 angstroms
prteigrs : about to open file t68o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.22826 Average Vxc (hartree)= -0.11636
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.63490 -0.29462 -0.22826 -0.07742
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.57821 -0.26999 -0.01734 -0.01734
--- !EnergyTerms
iteration_state : {dtset: 2, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.83060488686449E+00
hartree : 2.58624502110728E+00
xc : -1.81706663474821E+00
Ewald energy : -2.37619988196360E+00
psp_core : 6.40021599824447E-02
local_psp : -7.83731134612273E+00
non_local_psp+x : -7.98807313260834E-01
total_energy : -6.34853310814117E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, itime: 3, icycle: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.00598157315820E+00
Ewald energy : -2.37619988196360E+00
psp_core : 6.40021599824447E-02
xc_dc : -2.03034942952649E+00
total_energy_dc : -6.34852872466585E+00
...
rms coord change= 4.7824E-04 atom, delta coord (reduced):
1 0.000828336447 0.000000000000 0.000000000000
2 -0.000828336447 0.000000000000 0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.79186947E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.51350432E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.51350432E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.3019E+00 GPa]
- sigma(1 1)= 1.11560633E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.39498379E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.39498379E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 1207, }
cutoff_energies: {ecut: 13.0, pawecutdg: -1.0, }
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
find_getdtset : getxred/=0, take data from output of dataset with index 2.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 9.4486307 0.0000000 0.0000000 G(1)= 0.1058354 0.0000000 0.0000000
R(2)= 0.0000000 7.5589045 0.0000000 G(2)= 0.0000000 0.1322943 0.0000000
R(3)= 0.0000000 0.0000000 7.5589045 G(3)= 0.0000000 0.0000000 0.1322943
Unit cell volume ucvol= 5.3986677E+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 27 27
ecut(hartree)= 13.000 => boxcut(ratio)= 2.08662
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/C.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/C.psp8
- C ONCVPSP-3.2.3 r_core= 1.51078 1.70218
- 6.00000 4.00000 160922 znucl, zion, pspdat
8 11 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 6.54852399
--- l ekb(1:nproj) -->
0 5.385069 0.619074
1 -3.489168 -1.040664
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/H.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/H.psp8
- H ONCVPSP r_core= 1.01 0.71
- 1.00000 1.00000 161003 znucl, zion, pspdat
8 11 1 4 300 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
2.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 1
extension_switch 1
pspatm : epsatm= 0.36200384
--- l ekb(1:nproj) -->
0 -7.905942 -0.865230
1 -6.853045
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t68o_DS2_WFK
_setup2: Arith. and geom. avg. npw (full set) are 1207.000 1207.000
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 2.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -6.5134833387619 -6.513E+00 3.767E-10 1.413E-01 6.613E-05 6.613E-05
ETOT 2 -6.5134977461725 -1.441E-05 6.507E-12 7.689E-02 2.830E-04 3.491E-04
ETOT 3 -6.5134986109577 -8.648E-07 5.423E-09 3.334E-03 2.805E-04 6.296E-04
ETOT 4 -6.5134989067716 -2.958E-07 1.676E-09 2.234E-03 5.355E-05 5.761E-04
ETOT 5 -6.5134989099362 -3.165E-09 5.346E-10 7.707E-04 6.694E-05 5.091E-04
ETOT 6 -6.5134989190739 -9.138E-09 1.043E-09 2.462E-04 9.013E-05 5.992E-04
ETOT 7 -6.5134989328923 -1.382E-08 2.983E-11 5.072E-05 1.002E-05 5.892E-04
ETOT 8 -6.5134989411657 -8.273E-09 1.291E-10 3.777E-05 2.521E-05 5.640E-04
ETOT 9 -6.5134989430887 -1.923E-09 6.965E-12 2.398E-05 5.455E-06 5.586E-04
ETOT 10 -6.5134989431891 -1.003E-10 2.268E-12 1.253E-05 6.252E-06 5.523E-04
At SCF step 10, forces are sufficiently converged :
for the second time, max diff in force= 6.252E-06 is less than < tolrff= 2.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.52111706E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.73778735E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.73778735E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.4486307, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.5589045, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.5589045, ]
lattice_lengths: [ 9.44863, 7.55890, 7.55890, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.3986677E+02
convergence: {deltae: -1.003E-10, res2: 1.253E-05, residm: 2.268E-12, diffor: 6.252E-06, }
etotal : -6.51349894E+00
entropy : 0.00000000E+00
fermie : -2.77297485E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.52111706E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.73778735E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.73778735E-04, ]
pressure_GPa: -1.7649E+01
xred :
- [ -1.1305E-01, 0.0000E+00, 0.0000E+00, C]
- [ 1.1305E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -5.52302233E-04, -0.00000000E+00, -0.00000000E+00, ]
- [ 5.52302233E-04, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 5.52302233E-04, max: 5.52302233E-04, mean: 5.52302233E-04, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 2.009545 1.249579 3.259125 0.759966
2 2.00000 1.027212 0.840338 1.867550 0.186873
---------------------------------------------------------------------
Sum: 3.036757 2.089918 5.126675 0.946839
Total magnetization (from the atomic spheres): 0.946839
Total magnetization (exact up - dn): 1.000000
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.06813866378298E+00 0.00000000000000E+00 0.00000000000000E+00
1.06813866378298E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-1.13046927297546E-01 0.00000000000000E+00 0.00000000000000E+00
1.13046927297546E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.52302E-04 3.18872E-04 (free atoms)
-5.52302232507842E-04 -0.00000000000000E+00 -0.00000000000000E+00
5.52302232507842E-04 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
5.21849981010576E-03 0.00000000000000E+00 0.00000000000000E+00
-5.21849981010576E-03 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -6.51349894318908E+00
--- Iteration: ( 2/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 2.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -6.5134991943379 -6.513E+00 9.698E-12 2.397E-01 6.035E-04 5.119E-05
ETOT 2 -6.5134993676250 -1.733E-07 1.791E-13 5.461E-02 2.417E-04 1.905E-04
ETOT 3 -6.5134993747986 -7.174E-09 2.064E-10 1.363E-04 2.359E-05 2.141E-04
ETOT 4 -6.5134993766061 -1.808E-09 2.447E-11 2.016E-05 1.014E-05 2.242E-04
ETOT 5 -6.5134993765989 7.248E-12 5.327E-12 1.125E-06 6.886E-06 2.311E-04
ETOT 6 -6.5134993767098 -1.109E-10 3.266E-12 1.954E-07 3.906E-06 2.272E-04
ETOT 7 -6.5134993767209 -1.108E-11 6.831E-15 1.309E-08 9.765E-08 2.271E-04
At SCF step 7, forces are sufficiently converged :
for the second time, max diff in force= 9.765E-08 is less than < tolrff= 2.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.53155698E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.73810102E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.73810102E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.4486307, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.5589045, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.5589045, ]
lattice_lengths: [ 9.44863, 7.55890, 7.55890, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.3986677E+02
convergence: {deltae: -1.108E-11, res2: 1.309E-08, residm: 6.831E-15, diffor: 9.765E-08, }
etotal : -6.51349938E+00
entropy : 0.00000000E+00
fermie : -2.77279222E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.53155698E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.73810102E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.73810102E-04, ]
pressure_GPa: -1.7660E+01
xred :
- [ -1.1311E-01, 0.0000E+00, 0.0000E+00, C]
- [ 1.1311E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -2.27118848E-04, -0.00000000E+00, -0.00000000E+00, ]
- [ 2.27118848E-04, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 2.27118848E-04, max: 2.27118848E-04, mean: 2.27118848E-04, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 2.009361 1.249386 3.258746 0.759975
2 2.00000 1.026816 0.840162 1.866978 0.186655
---------------------------------------------------------------------
Sum: 3.036177 2.089547 5.125724 0.946630
Total magnetization (from the atomic spheres): 0.946630
Total magnetization (exact up - dn): 1.000000
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.06869096601548E+00 0.00000000000000E+00 0.00000000000000E+00
1.06869096601548E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-1.13105380448285E-01 0.00000000000000E+00 0.00000000000000E+00
1.13105380448285E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.27119E-04 1.31127E-04 (free atoms)
-2.27118848227282E-04 -0.00000000000000E+00 -0.00000000000000E+00
2.27118848227282E-04 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.14596211382991E-03 0.00000000000000E+00 0.00000000000000E+00
-2.14596211382991E-03 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -6.51349937672090E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-4.33532E-07
Relative =-6.65590E-08
--- Iteration: ( 3/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 2.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -6.5134993761514 -6.513E+00 4.872E-12 1.219E-01 4.247E-04 1.976E-04
ETOT 2 -6.5134994598408 -8.369E-08 8.511E-14 2.763E-02 1.695E-04 2.815E-05
ETOT 3 -6.5134994632714 -3.431E-09 1.072E-10 6.061E-05 1.772E-05 1.043E-05
ETOT 4 -6.5134994640457 -7.743E-10 1.012E-11 9.366E-06 6.409E-06 4.022E-06
ETOT 5 -6.5134994640429 2.824E-12 2.703E-12 5.598E-07 4.815E-06 7.936E-07
ETOT 6 -6.5134994640930 -5.015E-11 1.284E-12 9.025E-08 2.477E-06 1.683E-06
ETOT 7 -6.5134994640970 -3.986E-12 1.705E-14 1.011E-08 2.619E-07 1.945E-06
ETOT 8 -6.5134994640978 -7.399E-13 8.653E-14 4.017E-09 5.919E-07 1.353E-06
ETOT 9 -6.5134994640980 -2.034E-13 2.894E-15 6.088E-10 9.130E-08 1.444E-06
ETOT 10 -6.5134994640983 -3.606E-13 2.422E-15 2.254E-11 9.657E-08 1.541E-06
ETOT 11 -6.5134994640984 -1.119E-13 4.312E-16 8.409E-11 4.332E-08 1.584E-06
ETOT 12 -6.5134994640982 2.442E-13 8.561E-17 4.307E-11 1.279E-08 1.572E-06
ETOT 13 -6.5134994640982 1.155E-14 2.157E-17 1.153E-10 7.155E-09 1.579E-06
At SCF step 13, forces are sufficiently converged :
for the second time, max diff in force= 7.155E-09 is less than < tolrff= 2.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.53868893E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.73813723E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.73813723E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.4486307, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.5589045, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.5589045, ]
lattice_lengths: [ 9.44863, 7.55890, 7.55890, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.3986677E+02
convergence: {deltae: 1.155E-14, res2: 1.153E-10, residm: 2.157E-17, diffor: 7.155E-09, }
etotal : -6.51349946E+00
entropy : 0.00000000E+00
fermie : -2.77271384E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.53868893E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.73813723E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.73813723E-04, ]
pressure_GPa: -1.7667E+01
xred :
- [ -1.1315E-01, 0.0000E+00, 0.0000E+00, C]
- [ 1.1315E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ 1.57873495E-06, -0.00000000E+00, -0.00000000E+00, ]
- [ -1.57873495E-06, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 1.57873495E-06, max: 1.57873495E-06, mean: 1.57873495E-06, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 2.009243 1.249248 3.258491 0.759996
2 2.00000 1.026538 0.840040 1.866577 0.186498
---------------------------------------------------------------------
Sum: 3.035781 2.089287 5.125068 0.946494
Total magnetization (from the atomic spheres): 0.946494
Total magnetization (exact up - dn): 1.000000
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.06907671219129E+00 0.00000000000000E+00 0.00000000000000E+00
1.06907671219129E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-1.13146206065192E-01 0.00000000000000E+00 0.00000000000000E+00
1.13146206065192E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.57873E-06 9.11483E-07 (free atoms)
1.57873494810406E-06 -0.00000000000000E+00 -0.00000000000000E+00
-1.57873494810406E-06 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.49168834416605E-05 -0.00000000000000E+00 -0.00000000000000E+00
1.49168834416605E-05 0.00000000000000E+00 0.00000000000000E+00
Total energy (etotal) [Ha]= -6.51349946409819E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.73773E-08
Relative =-1.34148E-08
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 1.5787E-06 < tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 95.310E-19; max= 21.565E-18
reduced coordinates (array xred) for 2 atoms
-0.113146206065 0.000000000000 0.000000000000
0.113146206065 0.000000000000 0.000000000000
rms dE/dt= 4.9447E-04; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.000871228471 0.000000000000 0.000000000000
2 -0.000841394704 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.56573103032596 0.00000000000000 0.00000000000000
2 0.56573103032596 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00000157873495 -0.00000000000000 -0.00000000000000
2 -0.00000157873495 -0.00000000000000 -0.00000000000000
frms,max,avg= 9.1148305E-07 1.5787349E-06 9.063E-05 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00008118180827 -0.00000000000000 -0.00000000000000
2 -0.00008118180827 -0.00000000000000 -0.00000000000000
frms,max,avg= 4.6870339E-05 8.1181808E-05 4.660E-03 0.000E+00 0.000E+00 e/A
length scales= 9.448630664428 7.558904531543 7.558904531543 bohr
= 5.000000000000 4.000000000000 4.000000000000 angstroms
prteigrs : about to open file t68o_DS3_EIG
Fermi (or HOMO) energy (hartree) = -0.27727 Average Vxc (hartree)= -0.12966
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.68437 -0.34579 -0.27727 -0.09440
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.62664 -0.32081 -0.03277 -0.03277
--- !EnergyTerms
iteration_state : {dtset: 3, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.83466497558290E+00
hartree : 2.59019727818526E+00
xc : -1.89432280586180E+00
Ewald energy : -2.37777610244709E+00
psp_core : 6.40021599824447E-02
local_psp : -7.84394290394680E+00
non_local_psp+x : -8.86322065593099E-01
total_energy : -6.51349946409819E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, itime: 3, icycle: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.25487702086316E+00
Ewald energy : -2.37777610244709E+00
psp_core : 6.40021599824447E-02
xc_dc : -1.94484876904328E+00
total_energy_dc : -6.51349973237108E+00
...
rms coord change= 5.7319E-05 atom, delta coord (reduced):
1 -0.000099278768 0.000000000000 0.000000000000
2 0.000099278768 0.000000000000 0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.53868893E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.73813723E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.73813723E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.7667E+01 GPa]
- sigma(1 1)= 1.33532816E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.98242808E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.98242808E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 9.4486306644E+00 7.5589045315E+00 7.5589045315E+00 Bohr
amu 1.20110000E+01 1.00794000E+00
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 1.30000000E+01 Hartree
etotal1 -6.3301471566E+00
etotal2 -6.3485331081E+00
etotal3 -6.5134994641E+00
fcart1 -1.4812090911E-06 -0.0000000000E+00 -0.0000000000E+00
1.4812090911E-06 -0.0000000000E+00 -0.0000000000E+00
fcart2 -2.8735127652E-05 -0.0000000000E+00 -0.0000000000E+00
2.8735127652E-05 -0.0000000000E+00 -0.0000000000E+00
fcart3 1.5787349481E-06 -0.0000000000E+00 -0.0000000000E+00
-1.5787349481E-06 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 2
getxred1 0
getxred2 1
getxred3 2
ionmov 2
istwfk 1
ixc1 11
ixc2 41
ixc3 -428
jdtset 1 2 3
kptns_hf2 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptns_hf3 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 7.55890453E+00
P mkmem 1
natom 2
nband 4
nbandhf 3
ndtset 3
ngfft 32 27 27
nkpt 1
nkpthf 1
nspden 2
nsppol 2
nstep 25
nsym 8
ntime 15
ntypat 2
occ 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 0.000000 0.000000
optforces 1
spgroup 99
spinmagntarget 1.00000000E+00
strten1 7.0732077243E-05 1.9558733014E-04 1.9558733014E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 3.7918694684E-05 2.5135043245E-04 2.5135043245E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 4.5386889275E-04 6.7381372292E-04 6.7381372292E-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
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
tolrff 2.00000000E-02
typat 1 2
usefock1 0
usefock2 1
usefock3 1
xangst1 -5.6937631872E-01 0.0000000000E+00 0.0000000000E+00
5.6937631872E-01 0.0000000000E+00 0.0000000000E+00
xangst2 -5.6523463649E-01 0.0000000000E+00 0.0000000000E+00
5.6523463649E-01 0.0000000000E+00 0.0000000000E+00
xangst3 -5.6573103033E-01 0.0000000000E+00 0.0000000000E+00
5.6573103033E-01 0.0000000000E+00 0.0000000000E+00
xcart1 -1.0759653089E+00 0.0000000000E+00 0.0000000000E+00
1.0759653089E+00 0.0000000000E+00 0.0000000000E+00
xcart2 -1.0681386638E+00 0.0000000000E+00 0.0000000000E+00
1.0681386638E+00 0.0000000000E+00 0.0000000000E+00
xcart3 -1.0690767122E+00 0.0000000000E+00 0.0000000000E+00
1.0690767122E+00 0.0000000000E+00 0.0000000000E+00
xred1 -1.1387526374E-01 0.0000000000E+00 0.0000000000E+00
1.1387526374E-01 0.0000000000E+00 0.0000000000E+00
xred2 -1.1304692730E-01 0.0000000000E+00 0.0000000000E+00
1.1304692730E-01 0.0000000000E+00 0.0000000000E+00
xred3 -1.1314620607E-01 0.0000000000E+00 0.0000000000E+00
1.1314620607E-01 0.0000000000E+00 0.0000000000E+00
znucl 6.00000 1.00000
================================================================================
- 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] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [2] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth 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/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [3] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [4] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [5] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth 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/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 11.0 wall= 14.4
================================================================================
Calculation completed.
.Delivered 8 WARNINGs and 4 COMMENTs to log file.
+Overall time at end (sec) : cpu= 11.0 wall= 14.4
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