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.Version 10.1.6.2 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_nvhpc23.9-0 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 : Tue 1 Oct 2024.
- ( at 19h38 )
- input file -> /home/sarrautem/abinit/tests/Test_suite/gpu_omp_t28/t28.abi
- output file -> t28.abo
- root for input files -> t28i
- root for output files -> t28o
- inpspheads : Reading pseudopotential header in XML form from
- /home/sarrautem/abinit/tests/Pspdir/Psdj_paw_pbe_std/C.xml
- inpspheads : Reading pseudopotential header in XML form from
- /home/sarrautem/abinit/tests/Pspdir/H4.GGA_X_PBE+GGA_C_PBE-paw.xml
DATASET 1 : space group Pm m 2 (# 25); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 2 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 32 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 2
occopt = 7 xclevel = 2
- mband = 4 mffmem = 1 mkmem = 1
mpw = 1081 nfft = 20736 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 54 nfftf = 87480
================================================================================
P This job should need less than 26.542 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.068 Mbytes ; DEN or POT disk file : 0.669 Mbytes.
================================================================================
DATASET 2 : space group Pm m 2 (# 25); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 32 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 2
occopt = 7 xclevel = 2
- mband = 4 mffmem = 1 mkmem = 1
mpw = 1081 nfft = 20736 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 54 nfftf = 87480
================================================================================
P This job should need less than 26.517 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.068 Mbytes ; DEN or POT disk file : 0.669 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 3 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 8
-
-outvars: echo values of preprocessed input variables --------
acell 9.4486306644E+00 7.5589045315E+00 6.6140414651E+00 Bohr
amu 1.20110000E+01 1.00794000E+00
bandpp 4
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 1.30000000E+01 Hartree
- fftalg 512
getwfk1 0
getwfk2 1
getxred1 0
getxred2 1
- gpu_option1 0
- gpu_option2 2
-invovl_blksliced1 1
-invovl_blksliced2 0
ionmov1 2
ionmov2 0
istwfk 1
ixc1 -101130
ixc2 41
jdtset 1 2
kptns_hf2 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 6.61404147E+00
P mkmem 1
natom 2
nband 4
nbandhf 4
ndtset 2
ngfft 32 27 24
ngfftdg 54 45 36
nkpt 1
nkpthf 1
nstep1 6
nstep2 25
nsym 4
ntime 15
ntypat 2
occ 2.000000 2.000000 1.000000 0.000000
occopt 7
optforces 1
pawecutdg 3.50000000E+01 Hartree
spgroup 25
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
toldfe1 0.00000000E+00 Hartree
toldfe2 1.00000000E-12 Hartree
tolrff1 2.00000000E-02
tolrff2 0.00000000E+00
typat 1 2
usefock1 0
usefock2 1
- useylm 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.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: 8 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 1, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1081, }
cutoff_energies: {ecut: 13.0, pawecutdg: 35.0, }
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 17, paral_kgb: 0, }
...
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 6.6140415 G(3)= 0.0000000 0.0000000 0.1511935
Unit cell volume ucvol= 4.7238342E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 27 24
ecut(hartree)= 13.000 => boxcut(ratio)= 2.08662
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 45 36
ecut(hartree)= 35.000 => boxcut(ratio)= 2.04379
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/sarrautem/abinit/tests/Pspdir/Psdj_paw_pbe_std/C.xml
- pspatm: opening atomic psp file /home/sarrautem/abinit/tests/Pspdir/Psdj_paw_pbe_std/C.xml
- pspatm : Reading pseudopotential header in XML form from /home/sarrautem/abinit/tests/Pspdir/Psdj_paw_pbe_std/C.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.50736703
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.94549E-03 BB= 0.56729E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.30052589
mmax= 2001
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1756 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/sarrautem/abinit/tests/Pspdir/H4.GGA_X_PBE+GGA_C_PBE-paw.xml
- pspatm: opening atomic psp file /home/sarrautem/abinit/tests/Pspdir/H4.GGA_X_PBE+GGA_C_PBE-paw.xml
- pspatm : Reading pseudopotential header in XML form from /home/sarrautem/abinit/tests/Pspdir/H4.GGA_X_PBE+GGA_C_PBE-paw.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 2 (lmn_size= 2), orbitals= 0 0
Spheres core radius: rc_sph= 0.89889493
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.63034E-02 BB= 0.63034E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 0.79672474
mmax= 1500
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1280 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
2.22361832E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1081.000 1081.000
================================================================================
=== [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: 17, nstep: 6, nline: 4, wfoptalg: 10, }
tolerances: {tolrff: 2.00E-02, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -6.0997174494313 -6.100E+00 4.457E-03 8.151E+00 2.592E-02 2.592E-02
ETOT 2 -6.0844363789883 1.528E-02 1.006E-06 1.174E+00 1.778E-02 8.140E-03
ETOT 3 -6.0819848942455 2.451E-03 5.080E-05 2.062E-02 1.255E-02 4.407E-03
ETOT 4 -6.0819938527759 -8.959E-06 7.850E-07 1.186E-03 1.192E-03 5.599E-03
ETOT 5 -6.0819940559321 -2.032E-07 2.685E-07 2.434E-04 3.211E-04 5.920E-03
ETOT 6 -6.0819948694655 -8.135E-07 4.026E-09 1.961E-05 7.252E-05 5.848E-03
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.14912663E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.01638997E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.49193252E-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, 6.6140415, ]
lattice_lengths: [ 9.44863, 7.55890, 6.61404, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.7238342E+02
convergence: {deltae: -8.135E-07, res2: 1.961E-05, residm: 4.026E-09, diffor: 7.252E-05, }
etotal : -6.08199487E+00
entropy : 0.00000000E+00
fermie : -1.12463797E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -9.14912663E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.01638997E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.49193252E-04, ]
pressure_GPa: -2.4276E+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
- [ -5.84753379E-03, -0.00000000E+00, -0.00000000E+00, ]
- [ 5.84753379E-03, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 5.84753379E-03, max: 5.84753379E-03, mean: 5.84753379E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.50737 2.14399510
2 0.89889 0.44083203
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.058867869159459
Compensation charge over fine fft grid = 0.058921544336696
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.44846 -4.52095 0.00000 0.00000 0.00047 0.00000 0.00000 -0.00021
-4.52095 43.79192 0.00000 0.00000 -0.00618 0.00000 0.00000 0.01165
0.00000 0.00000 -0.14475 0.00000 0.00000 0.62652 0.00000 0.00000
0.00000 0.00000 0.00000 -0.14483 0.00000 0.00000 0.62921 0.00000
0.00047 -0.00618 0.00000 0.00000 -0.14501 0.00000 0.00000 0.62746
0.00000 0.00000 0.62652 0.00000 0.00000 -0.05236 0.00000 0.00000
0.00000 0.00000 0.00000 0.62921 0.00000 0.00000 -0.07929 0.00000
-0.00021 0.01165 0.00000 0.00000 0.62746 0.00000 0.00000 -0.05439
Atom # 2
-0.01844 -0.00762
-0.00762 0.66572
Augmentation waves occupancies Rhoij:
Atom # 1
1.84374 0.00332 0.00000 0.00000 -0.06936 0.00000 0.00000 0.00815
0.00332 0.00005 0.00000 0.00000 0.00798 0.00000 0.00000 0.00015
0.00000 0.00000 0.97534 0.00000 0.00000 0.00358 0.00000 0.00000
0.00000 0.00000 0.00000 0.11324 0.00000 0.00000 0.00018 0.00000
-0.06936 0.00798 0.00000 0.00000 1.62450 0.00000 0.00000 0.02772
0.00000 0.00000 0.00358 0.00000 0.00000 0.00001 0.00000 0.00000
0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00000 0.00000
0.00815 0.00015 0.00000 0.00000 0.02772 0.00000 0.00000 0.00052
Atom # 2
1.95955 -0.04665
-0.04665 0.00118
---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= 5.84753E-03 3.37608E-03 (free atoms)
-5.84753379168077E-03 -0.00000000000000E+00 -0.00000000000000E+00
5.84753379168077E-03 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
5.52511870953551E-02 0.00000000000000E+00 0.00000000000000E+00
-5.52511870953551E-02 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -6.08199486946549E+00
--- Iteration: ( 2/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
solver: {iscf: 17, nstep: 6, nline: 4, wfoptalg: 10, }
tolerances: {tolrff: 2.00E-02, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -6.0820428195369 -6.082E+00 6.011E-08 1.744E-03 3.126E-03 2.722E-03
ETOT 2 -6.0820433996200 -5.801E-07 2.434E-11 3.938E-04 1.483E-04 2.573E-03
ETOT 3 -6.0820439826547 -5.830E-07 2.443E-08 4.599E-06 1.585E-05 2.557E-03
ETOT 4 -6.0820440037695 -2.111E-08 3.411E-10 1.022E-06 3.574E-06 2.554E-03
At SCF step 4, forces are sufficiently converged :
for the second time, max diff in force= 3.574E-06 is less than < tolrff= 2.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.02874133E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.13210873E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.48768881E-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, 6.6140415, ]
lattice_lengths: [ 9.44863, 7.55890, 6.61404, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.7238342E+02
convergence: {deltae: -2.111E-08, res2: 1.022E-06, residm: 3.411E-10, diffor: 3.574E-06, }
etotal : -6.08204400E+00
entropy : 0.00000000E+00
fermie : -1.12243018E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.02874133E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.13210873E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.48768881E-04, ]
pressure_GPa: -2.5220E+00
xred :
- [ -1.1302E-01, 0.0000E+00, 0.0000E+00, C]
- [ 1.1302E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -2.55385529E-03, -0.00000000E+00, -0.00000000E+00, ]
- [ 2.55385529E-03, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 2.55385529E-03, max: 2.55385529E-03, mean: 2.55385529E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.50737 2.13995516
2 0.89889 0.43891603
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.058362279328175
Compensation charge over fine fft grid = 0.058364613146282
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.44847 -4.52108 0.00000 0.00000 0.00047 0.00000 0.00000 -0.00025
-4.52108 43.79364 0.00000 0.00000 -0.00620 0.00000 0.00000 0.01197
0.00000 0.00000 -0.14475 0.00000 0.00000 0.62651 0.00000 0.00000
0.00000 0.00000 0.00000 -0.14483 0.00000 0.00000 0.62920 0.00000
0.00047 -0.00620 0.00000 0.00000 -0.14499 0.00000 0.00000 0.62738
0.00000 0.00000 0.62651 0.00000 0.00000 -0.05238 0.00000 0.00000
0.00000 0.00000 0.00000 0.62920 0.00000 0.00000 -0.07925 0.00000
-0.00025 0.01197 0.00000 0.00000 0.62738 0.00000 0.00000 -0.05400
Atom # 2
-0.01842 -0.00754
-0.00754 0.66612
Augmentation waves occupancies Rhoij:
Atom # 1
1.84322 0.00325 0.00000 0.00000 -0.07286 0.00000 0.00000 0.00795
0.00325 0.00005 0.00000 0.00000 0.00793 0.00000 0.00000 0.00015
0.00000 0.00000 0.97530 0.00000 0.00000 0.00356 0.00000 0.00000
0.00000 0.00000 0.00000 0.11309 0.00000 0.00000 0.00018 0.00000
-0.07286 0.00793 0.00000 0.00000 1.61468 0.00000 0.00000 0.02744
0.00000 0.00000 0.00356 0.00000 0.00000 0.00001 0.00000 0.00000
0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00000 0.00000
0.00795 0.00015 0.00000 0.00000 0.02744 0.00000 0.00000 0.00051
Atom # 2
1.94406 -0.04620
-0.04620 0.00117
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.06787362047341E+00 0.00000000000000E+00 0.00000000000000E+00
1.06787362047341E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-1.13018876321803E-01 0.00000000000000E+00 0.00000000000000E+00
1.13018876321803E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.55386E-03 1.47447E-03 (free atoms)
-2.55385529164861E-03 -0.00000000000000E+00 -0.00000000000000E+00
2.55385529164861E-03 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.41304354211833E-02 0.00000000000000E+00 0.00000000000000E+00
-2.41304354211833E-02 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -6.08204400376952E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-4.91343E-05
Relative =-8.07862E-06
--- Iteration: ( 3/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
solver: {iscf: 17, nstep: 6, nline: 4, wfoptalg: 10, }
tolerances: {tolrff: 2.00E-02, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -6.0820545941137 -6.082E+00 3.716E-08 1.006E-03 2.430E-03 1.242E-04
ETOT 2 -6.0820551668546 -5.727E-07 1.007E-11 2.308E-04 8.358E-05 4.066E-05
ETOT 3 -6.0820555125494 -3.457E-07 1.346E-08 1.634E-06 6.449E-06 3.421E-05
ETOT 4 -6.0820555208085 -8.259E-09 2.473E-10 5.411E-07 1.616E-06 3.583E-05
ETOT 5 -6.0820555231995 -2.391E-09 4.356E-11 1.016E-07 3.160E-06 3.899E-05
ETOT 6 -6.0820555234867 -2.872E-10 1.221E-12 7.137E-09 3.586E-07 3.935E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -7.09919658E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.13041710E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.49203955E-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, 6.6140415, ]
lattice_lengths: [ 9.44863, 7.55890, 6.61404, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.7238342E+02
convergence: {deltae: -2.872E-10, res2: 7.137E-09, residm: 1.221E-12, diffor: 3.586E-07, }
etotal : -6.08205552E+00
entropy : 0.00000000E+00
fermie : -1.12159208E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -7.09919658E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.13041710E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.49203955E-04, ]
pressure_GPa: -2.6176E+00
xred :
- [ -1.1350E-01, 0.0000E+00, 0.0000E+00, C]
- [ 1.1350E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -3.93477498E-05, -0.00000000E+00, -0.00000000E+00, ]
- [ 3.93477498E-05, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 3.93477498E-05, max: 3.93477498E-05, mean: 3.93477498E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.50737 2.13523761
2 0.89889 0.43329797
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.057951784406474
Compensation charge over fine fft grid = 0.057943226014660
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.44849 -4.52132 0.00000 0.00000 0.00047 0.00000 0.00000 -0.00028
-4.52132 43.79671 0.00000 0.00000 -0.00620 0.00000 0.00000 0.01217
0.00000 0.00000 -0.14476 0.00000 0.00000 0.62660 0.00000 0.00000
0.00000 0.00000 0.00000 -0.14484 0.00000 0.00000 0.62928 0.00000
0.00047 -0.00620 0.00000 0.00000 -0.14499 0.00000 0.00000 0.62741
0.00000 0.00000 0.62660 0.00000 0.00000 -0.05308 0.00000 0.00000
0.00000 0.00000 0.00000 0.62928 0.00000 0.00000 -0.07989 0.00000
-0.00028 0.01217 0.00000 0.00000 0.62741 0.00000 0.00000 -0.05433
Atom # 2
-0.01841 -0.00748
-0.00748 0.66640
Augmentation waves occupancies Rhoij:
Atom # 1
1.84296 0.00319 0.00000 0.00000 -0.07554 0.00000 0.00000 0.00781
0.00319 0.00005 0.00000 0.00000 0.00791 0.00000 0.00000 0.00015
0.00000 0.00000 0.97522 0.00000 0.00000 0.00354 0.00000 0.00000
0.00000 0.00000 0.00000 0.11312 0.00000 0.00000 0.00018 0.00000
-0.07554 0.00791 0.00000 0.00000 1.60728 0.00000 0.00000 0.02722
0.00000 0.00000 0.00354 0.00000 0.00000 0.00001 0.00000 0.00000
0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00000 0.00000
0.00781 0.00015 0.00000 0.00000 0.02722 0.00000 0.00000 0.00051
Atom # 2
1.93212 -0.04586
-0.04586 0.00116
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.07240768629581E+00 0.00000000000000E+00 0.00000000000000E+00
1.07240768629581E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-1.13498741180896E-01 0.00000000000000E+00 0.00000000000000E+00
1.13498741180896E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.93477E-05 2.27174E-05 (free atoms)
-3.93477497973322E-05 -0.00000000000000E+00 -0.00000000000000E+00
3.93477497973322E-05 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
3.71782355311322E-04 0.00000000000000E+00 0.00000000000000E+00
-3.71782355311322E-04 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -6.08205552348666E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.15197E-05
Relative =-1.89405E-06
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 3.9348E-05 < tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 46.742E-14; max= 12.207E-13
reduced coordinates (array xred) for 2 atoms
-0.113498741181 0.000000000000 0.000000000000
0.113498741181 0.000000000000 0.000000000000
rms dE/dt= 1.0129E-03; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.001342752775 0.000000000000 0.000000000000
2 -0.002086317486 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.56749370590448 0.00000000000000 0.00000000000000
2 0.56749370590448 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00003934774980 -0.00000000000000 -0.00000000000000
2 0.00003934774980 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.2717434E-05 3.9347750E-05 1.815E-04 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00202334247655 -0.00000000000000 -0.00000000000000
2 0.00202334247655 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.1681773E-03 2.0233425E-03 9.331E-03 0.000E+00 0.000E+00 e/A
length scales= 9.448630664428 7.558904531543 6.614041465100 bohr
= 5.000000000000 4.000000000000 3.500000000000 angstroms
prteigrs : about to open file t28o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.11216 Average Vxc (hartree)= -0.16624
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.52596 -0.22476 -0.11130 -0.10042
occupation numbers for kpt# 1
2.00000 2.00000 0.90305 0.09695
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.39696573392784E+00
hartree : 2.49618178415816E+00
xc : -2.29596476111390E+00
Ewald energy : -2.51299337752677E+00
psp_core : 4.70723192679138E-02
local_psp : -8.13899272897085E+00
spherical_terms : 9.32702014667112E-01
internal : -6.07502901559049E+00
'-kT*entropy' : -7.02307763524829E-03
total_energy : -6.08205209322574E+00
total_energy_eV : -1.65501054165282E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, itime: 3, icycle: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.61167477176355E+00
Ewald energy : -2.51299337752677E+00
psp_core : 4.70723192679138E-02
xc_dc : -2.40155397883197E+00
spherical_terms : 4.04117363002968E-01
internal : -6.07503244585141E+00
'-kT*entropy' : -7.02307763524829E-03
total_energy_dc : -6.08205552348666E+00
total_energy_dc_eV : -1.65501147507429E+02
...
rms coord change= 6.3436E-04 atom, delta coord (reduced):
1 -0.001098741181 0.000000000000 0.000000000000
2 0.001098741181 0.000000000000 0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -7.09919658E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.13041710E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.49203955E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.6176E+00 GPa]
- sigma(1 1)= -2.08865539E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -3.32580137E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.02739333E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: 8 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 1, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1081, }
cutoff_energies: {ecut: 13.0, pawecutdg: 35.0, }
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, 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 6.6140415 G(3)= 0.0000000 0.0000000 0.1511935
Unit cell volume ucvol= 4.7238342E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 27 24
ecut(hartree)= 13.000 => boxcut(ratio)= 2.08662
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 45 36
ecut(hartree)= 35.000 => boxcut(ratio)= 2.04379
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/sarrautem/abinit/tests/Pspdir/Psdj_paw_pbe_std/C.xml
- pspatm: opening atomic psp file /home/sarrautem/abinit/tests/Pspdir/Psdj_paw_pbe_std/C.xml
- pspatm : Reading pseudopotential header in XML form from /home/sarrautem/abinit/tests/Pspdir/Psdj_paw_pbe_std/C.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.50736703
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.94549E-03 BB= 0.56729E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.30052589
mmax= 2001
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1756 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/sarrautem/abinit/tests/Pspdir/H4.GGA_X_PBE+GGA_C_PBE-paw.xml
- pspatm: opening atomic psp file /home/sarrautem/abinit/tests/Pspdir/H4.GGA_X_PBE+GGA_C_PBE-paw.xml
- pspatm : Reading pseudopotential header in XML form from /home/sarrautem/abinit/tests/Pspdir/H4.GGA_X_PBE+GGA_C_PBE-paw.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 2 (lmn_size= 2), orbitals= 0 0
Spheres core radius: rc_sph= 0.89889493
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.63034E-02 BB= 0.63034E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 0.79672474
mmax= 1500
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1280 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t28o_DS1_WFK.nc
_setup2: Arith. and geom. avg. npw (full set) are 1081.000 1081.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 17, nstep: 25, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -6.0629775303808 -6.063E+00 2.504E-08 1.010E-01 3.708E-03 3.708E-03
ETOT 2 -6.0634264714834 -4.489E-04 2.769E-10 2.067E-02 7.099E-04 4.418E-03
ETOT 3 -6.0634054274283 2.104E-05 3.394E-07 1.587E-03 8.450E-04 5.263E-03
ETOT 4 -6.0634041806425 1.247E-06 2.705E-07 2.674E-04 5.485E-05 5.208E-03
ETOT 5 -6.0634028885286 1.292E-06 1.985E-08 1.201E-05 1.379E-04 5.346E-03
ETOT 6 -6.0634030050126 -1.165E-07 9.486E-09 1.232E-05 4.936E-05 5.395E-03
ETOT 7 -6.0634030205439 -1.553E-08 8.074E-10 3.518E-06 6.446E-05 5.331E-03
ETOT 8 -6.0634029810406 3.950E-08 4.171E-10 2.187E-07 5.400E-06 5.336E-03
ETOT 9 -6.0634029850032 -3.963E-09 5.423E-11 3.991E-08 4.474E-07 5.337E-03
ETOT 10 -6.0634029855677 -5.646E-10 4.309E-13 5.284E-09 1.509E-06 5.338E-03
ETOT 11 -6.0634029857845 -2.167E-10 3.763E-13 1.118E-10 4.923E-07 5.338E-03
ETOT 12 -6.0634029858914 -1.069E-10 2.281E-13 4.880E-10 2.575E-07 5.338E-03
ETOT 13 -6.0634029858191 7.227E-11 8.305E-15 2.964E-10 1.010E-07 5.338E-03
ETOT 14 -6.0634029858389 -1.974E-11 8.224E-14 6.419E-10 1.181E-08 5.338E-03
ETOT 15 -6.0634029856512 1.877E-10 3.818E-13 2.615E-11 3.060E-07 5.338E-03
ETOT 16 -6.0634029857204 -6.924E-11 1.455E-14 5.128E-12 1.447E-07 5.338E-03
ETOT 17 -6.0634029857016 1.880E-11 1.457E-14 1.945E-12 1.514E-09 5.338E-03
ETOT 18 -6.0634029856937 7.934E-12 6.073E-16 1.031E-11 1.164E-08 5.338E-03
ETOT 19 -6.0634029857025 -8.859E-12 1.352E-15 2.257E-12 1.542E-08 5.338E-03
ETOT 20 -6.0634029857083 -5.774E-12 1.660E-15 3.033E-13 6.778E-09 5.338E-03
ETOT 21 -6.0634029857052 3.138E-12 1.585E-16 2.829E-15 7.810E-09 5.338E-03
ETOT 22 -6.0634029857045 6.990E-13 2.512E-18 1.088E-14 3.277E-10 5.338E-03
ETOT 23 -6.0634029857048 -3.650E-13 5.626E-18 9.496E-17 6.047E-10 5.338E-03
At SCF step 23, etot is converged :
for the second time, diff in etot= 3.650E-13 < toldfe= 1.000E-12
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.12633578E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.00594047E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.43550151E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.4486307, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.5589045, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.6140415, ]
lattice_lengths: [ 9.44863, 7.55890, 6.61404, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.7238342E+02
convergence: {deltae: -3.650E-13, res2: 9.496E-17, residm: 5.626E-18, diffor: 6.047E-10, }
etotal : -6.06340299E+00
entropy : 0.00000000E+00
fermie : -1.18887904E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.12633578E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.00594047E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.43550151E-04, ]
pressure_GPa: -4.2202E+00
xred :
- [ -1.1350E-01, 0.0000E+00, 0.0000E+00, C]
- [ 1.1350E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ 5.33776286E-03, -0.00000000E+00, -0.00000000E+00, ]
- [ -5.33776286E-03, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 5.33776286E-03, max: 5.33776286E-03, mean: 5.33776286E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.50737 2.10893152
2 0.89889 0.42960815
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.054983705154373
Compensation charge over fine fft grid = 0.054973422982176
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.43571 -4.36961 0.00000 0.00000 0.00042 0.00000 0.00000 -0.00001
-4.36961 41.94390 0.00000 0.00000 -0.00594 0.00000 0.00000 0.01104
0.00000 0.00000 -0.13669 0.00000 0.00000 0.55875 0.00000 0.00000
0.00000 0.00000 0.00000 -0.13739 0.00000 0.00000 0.56790 0.00000
0.00042 -0.00594 0.00000 0.00000 -0.13682 0.00000 0.00000 0.55692
0.00000 0.00000 0.55875 0.00000 0.00000 0.42335 0.00000 0.00000
0.00000 0.00000 0.00000 0.56790 0.00000 0.00000 0.36970 0.00000
-0.00001 0.01104 0.00000 0.00000 0.55692 0.00000 0.00000 0.43204
Atom # 2
-0.01672 0.00352
0.00352 0.72029
Augmentation waves occupancies Rhoij:
Atom # 1
1.85637 0.00555 0.00000 0.00000 -0.07805 0.00000 0.00000 0.00837
0.00555 0.00006 0.00000 0.00000 0.00784 0.00000 0.00000 0.00018
0.00000 0.00000 1.06542 0.00000 0.00000 0.00679 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.07805 0.00784 0.00000 0.00000 1.63245 0.00000 0.00000 0.03016
0.00000 0.00000 0.00679 0.00000 0.00000 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00837 0.00018 0.00000 0.00000 0.03016 0.00000 0.00000 0.00061
Atom # 2
1.92120 -0.04753
-0.04753 0.00124
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.217E-19; max= 56.265E-19
reduced coordinates (array xred) for 2 atoms
-0.113498741181 0.000000000000 0.000000000000
0.113498741181 0.000000000000 0.000000000000
rms dE/dt= 2.9134E-02; max dE/dt= 4.8789E-02; dE/dt below (all hartree)
1 -0.052080185624 0.000000000000 0.000000000000
2 0.048788913976 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.56749370590448 0.00000000000000 0.00000000000000
2 0.56749370590448 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00533776285591 -0.00000000000000 -0.00000000000000
2 -0.00533776285591 -0.00000000000000 -0.00000000000000
frms,max,avg= 3.0817588E-03 5.3377629E-03 1.742E-04 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.27447877888196 -0.00000000000000 -0.00000000000000
2 -0.27447877888196 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.5847040E-01 2.7447878E-01 8.956E-03 0.000E+00 0.000E+00 e/A
length scales= 9.448630664428 7.558904531543 6.614041465100 bohr
= 5.000000000000 4.000000000000 3.500000000000 angstroms
prteigrs : about to open file t28o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.11889 Average Vxc (hartree)= -0.12936
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.61349 -0.29167 -0.11889 -0.03535
occupation numbers for kpt# 1
2.00000 2.00000 1.00000 0.00000
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 3.34935600689812E+00
hartree : 2.46424996227243E+00
xc : -2.17125431263562E+00
Ewald energy : -2.51299337752677E+00
psp_core : 4.70723192679138E-02
local_psp : -8.05389456754464E+00
spherical_terms : 8.19702880462832E-01
internal : -6.05776108880574E+00
'-kT*entropy' : -5.64189583547795E-03
total_energy : -6.06340298464121E+00
total_energy_eV : -1.64993586112942E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.92920924259132E+00
Ewald energy : -2.51299337752677E+00
psp_core : 4.70723192679138E-02
xc_dc : -1.96944770370043E+00
spherical_terms : 3.06816914681251E-01
internal : -6.05776108986936E+00
'-kT*entropy' : -5.64189583547795E-03
total_energy_dc : -6.06340298570484E+00
total_energy_dc_eV : -1.64993586141884E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.12633578E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.00594047E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.43550151E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.2202E+00 GPa]
- sigma(1 1)= -3.31379371E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.95957854E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.89338959E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 9.4486306644E+00 7.5589045315E+00 6.6140414651E+00 Bohr
amu 1.20110000E+01 1.00794000E+00
bandpp 4
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 1.30000000E+01 Hartree
etotal1 -6.0820555235E+00
etotal2 -6.0634029857E+00
fcart1 -3.9347749797E-05 -0.0000000000E+00 -0.0000000000E+00
3.9347749797E-05 -0.0000000000E+00 -0.0000000000E+00
fcart2 5.3377628559E-03 -0.0000000000E+00 -0.0000000000E+00
-5.3377628559E-03 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
getwfk1 0
getwfk2 1
getxred1 0
getxred2 1
- gpu_option1 0
- gpu_option2 2
-invovl_blksliced1 1
-invovl_blksliced2 0
ionmov1 2
ionmov2 0
istwfk 1
ixc1 -101130
ixc2 41
jdtset 1 2
kptns_hf2 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 6.61404147E+00
P mkmem 1
natom 2
nband 4
nbandhf 4
ndtset 2
ngfft 32 27 24
ngfftdg 54 45 36
nkpt 1
nkpthf 1
nstep1 6
nstep2 25
nsym 4
ntime 15
ntypat 2
occ1 2.000000 2.000000 0.903054 0.096946
occ2 2.000000 2.000000 1.000000 0.000000
occopt 7
optforces 1
pawecutdg 3.50000000E+01 Hartree
spgroup 25
strten1 -7.0991965751E-05 -1.1304171010E-05 3.4920395517E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 -1.1263357775E-04 -1.0059404692E-04 6.4355015094E-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
toldfe1 0.00000000E+00 Hartree
toldfe2 1.00000000E-12 Hartree
tolrff1 2.00000000E-02
tolrff2 0.00000000E+00
typat 1 2
usefock1 0
usefock2 1
- useylm 1
xangst -5.6749370590E-01 0.0000000000E+00 0.0000000000E+00
5.6749370590E-01 0.0000000000E+00 0.0000000000E+00
xcart -1.0724076863E+00 0.0000000000E+00 0.0000000000E+00
1.0724076863E+00 0.0000000000E+00 0.0000000000E+00
xred -1.1349874118E-01 0.0000000000E+00 0.0000000000E+00
1.1349874118E-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] Specification of an extensible and portable file format for electronic structure and crystallographic data
- X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M. Marques, V. Olevano, Y. Pouillon, M.J. Verstraete,
- Comput. Material Science 43, 1056 (2008).
- Comment: to be cited in case the ETSF_IO file format is used, i.e. iomode=3.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2008
-
- [2] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [3] 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
-
- [4] 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
-
- [5] 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
-
- [6] 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= 8.3 wall= 8.3
================================================================================
Calculation completed.
.Delivered 65 WARNINGs and 4 COMMENTs to log file.
+Overall time at end (sec) : cpu= 8.3 wall= 8.3
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