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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_t69/t69.abi
- output file -> t69.abo
- root for input files -> t69i
- root for output files -> t69o
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/C.xml
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/H4.GGA_X_PBE+GGA_C_PBE-paw.xml
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 = 17 lmnmax = 8
lnmax = 4 mgfft = 32 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 8 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 2
- mband = 4 mffmem = 1 mkmem = 1
mpw = 1207 nfft = 23328 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 54 nfftf = 109350
================================================================================
P This job should need less than 50.132 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.149 Mbytes ; DEN or POT disk file : 1.671 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 = 17 lmnmax = 8
lnmax = 4 mgfft = 32 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 8 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 2
- mband = 4 mffmem = 1 mkmem = 1
mpw = 1207 nfft = 23328 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 54 nfftf = 109350
================================================================================
P This job should need less than 50.132 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.149 Mbytes ; DEN or POT disk file : 1.671 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 = 17 lmnmax = 8
lnmax = 4 mgfft = 32 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 8 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 2
- mband = 4 mffmem = 1 mkmem = 1
mpw = 1207 nfft = 23328 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 54 nfftf = 109350
================================================================================
P This job should need less than 50.132 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.149 Mbytes ; DEN or POT disk file : 1.671 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- 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 -101130
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
ngfftdg 54 45 45
nkpt 1
nkpthf 1
nspden 2
nsppol 2
nstep1 10
nstep2 10
nstep3 15
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
pawecutdg 3.50000000E+01 Hartree
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
tolrff1 5.00000000E-03
tolrff2 5.00000000E-03
tolrff3 0.00000000E+00
tolvrs1 0.00000000E+00
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-20
typat 1 2
usefock1 0
usefock2 1
usefock3 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.
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: 35.0, }
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: 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 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
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 27 27
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 45
ecut(hartree)= 35.000 => boxcut(ratio)= 2.14598
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/C.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/C.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/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/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/H4.GGA_X_PBE+GGA_C_PBE-paw.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/H4.GGA_X_PBE+GGA_C_PBE-paw.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/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 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: 17, nstep: 10, nline: 4, wfoptalg: 10, }
tolerances: {tolrff: 5.00E-03, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -6.0737550206647 -6.074E+00 1.038E-02 8.757E+00 1.319E-03 1.319E-03
ETOT 2 -6.0785626128039 -4.808E-03 4.656E-06 1.918E+00 1.108E-02 1.240E-02
ETOT 3 -6.0802223529527 -1.660E-03 4.281E-04 4.549E-02 1.355E-02 1.147E-03
ETOT 4 -6.0806405296033 -4.182E-04 4.981E-06 1.888E-02 3.386E-03 4.533E-03
ETOT 5 -6.0806322089603 8.321E-06 7.308E-06 9.391E-04 9.317E-04 3.601E-03
ETOT 6 -6.0806417155126 -9.507E-06 2.011E-07 9.638E-05 2.079E-04 3.394E-03
ETOT 7 -6.0806416985392 1.697E-08 4.568E-08 7.681E-06 3.563E-05 3.358E-03
ETOT 8 -6.0806417592382 -6.070E-08 2.762E-09 1.821E-06 2.332E-05 3.381E-03
ETOT 9 -6.0806417449372 1.430E-08 4.730E-10 2.901E-07 2.023E-06 3.379E-03
ETOT 10 -6.0806417385917 6.346E-09 6.208E-11 1.072E-08 1.504E-06 3.378E-03
At SCF step 10, forces are sufficiently converged :
for the second time, max diff in force= 1.504E-06 is less than < tolrff= 5.000E-03 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.82054480E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.40980762E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.40980762E-05 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: 6.346E-09, res2: 1.072E-08, residm: 6.208E-11, diffor: 1.504E-06, }
etotal : -6.08064174E+00
entropy : 0.00000000E+00
fermie : -1.45866627E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.82054480E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 8.40980762E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.40980762E-05, ]
pressure_GPa: -9.8061E-01
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
- [ -3.37771154E-03, -0.00000000E+00, -0.00000000E+00, ]
- [ 3.37771154E-03, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 3.37771154E-03, max: 3.37771154E-03, mean: 3.37771154E-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 1.50737 1.351648 0.814068 2.165716 0.537580
2 0.89889 0.220007 0.226107 0.446114 -0.006100
---------------------------------------------------------------------
Sum: 1.571655 1.040175 2.611829 0.531480
Total magnetization (from the atomic spheres): 0.531480
Total magnetization (exact up - dn): 1.000002
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.060378465526425
Compensation charge over fine fft grid = 0.060371254785054
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
0.44838 -4.51800 0.00000 0.00000 0.00043 0.00000 0.00000 0.00009
-4.51800 43.74638 0.00000 0.00000 -0.00593 0.00000 0.00000 0.00931
0.00000 0.00000 -0.14717 0.00000 0.00000 0.64434 0.00000 0.00000
0.00000 0.00000 0.00000 -0.14717 0.00000 0.00000 0.64434 0.00000
0.00043 -0.00593 0.00000 0.00000 -0.14576 0.00000 0.00000 0.63345
0.00000 0.00000 0.64434 0.00000 0.00000 -0.17137 0.00000 0.00000
0.00000 0.00000 0.00000 0.64434 0.00000 0.00000 -0.17137 0.00000
0.00009 0.00931 0.00000 0.00000 0.63345 0.00000 0.00000 -0.09294
Atom # 1 - Spin component 2
0.44761 -4.51276 0.00000 0.00000 0.00054 0.00000 0.00000 -0.00066
-4.51276 43.69530 0.00000 0.00000 -0.00677 0.00000 0.00000 0.01527
0.00000 0.00000 -0.14137 0.00000 0.00000 0.60320 0.00000 0.00000
0.00000 0.00000 0.00000 -0.14137 0.00000 0.00000 0.60320 0.00000
0.00054 -0.00677 0.00000 0.00000 -0.14344 0.00000 0.00000 0.61455
0.00000 0.00000 0.60320 0.00000 0.00000 0.09804 0.00000 0.00000
0.00000 0.00000 0.00000 0.60320 0.00000 0.00000 0.09804 0.00000
-0.00066 0.01527 0.00000 0.00000 0.61455 0.00000 0.00000 0.03601
Atom # 2 - Spin component 1
-0.01838 -0.00729
-0.00729 0.66741
Atom # 2 - Spin component 2
-0.01847 -0.00774
-0.00774 0.66527
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.94869 0.00135 0.00000 0.00000 -0.03183 0.00000 0.00000 0.00406
0.00135 0.00002 0.00000 0.00000 0.00416 0.00000 0.00000 0.00008
0.00000 0.00000 0.56034 0.00000 0.00000 0.00193 0.00000 0.00000
0.00000 0.00000 0.00000 0.56034 0.00000 0.00000 0.00193 0.00000
-0.03183 0.00416 0.00000 0.00000 0.82532 0.00000 0.00000 0.01402
0.00000 0.00000 0.00193 0.00000 0.00000 0.00001 0.00000 0.00000
0.00000 0.00000 0.00000 0.00193 0.00000 0.00000 0.00001 0.00000
0.00406 0.00008 0.00000 0.00000 0.01402 0.00000 0.00000 0.00026
Atom # 1 - Spin component 2
0.90529 0.00207 0.00000 0.00000 -0.04270 0.00000 0.00000 0.00404
0.00207 0.00002 0.00000 0.00000 0.00390 0.00000 0.00000 0.00008
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.04270 0.00390 0.00000 0.00000 0.80747 0.00000 0.00000 0.01456
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00404 0.00008 0.00000 0.00000 0.01456 0.00000 0.00000 0.00029
Atom # 2 - Spin component 1
0.96806 -0.02376
-0.02376 0.00062
Atom # 2 - Spin component 2
1.01364 -0.02426
-0.02426 0.00061
---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= 3.37771E-03 1.95012E-03 (free atoms)
-3.37771153654698E-03 -0.00000000000000E+00 -0.00000000000000E+00
3.37771153654698E-03 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
3.19147487998107E-02 0.00000000000000E+00 0.00000000000000E+00
-3.19147487998107E-02 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -6.08064173859175E+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: 10, nline: 4, wfoptalg: 10, }
tolerances: {tolrff: 5.00E-03, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -6.0806575894333 -6.081E+00 3.183E-08 7.819E-04 1.878E-03 1.500E-03
ETOT 2 -6.0806577033652 -1.139E-07 3.099E-11 1.808E-04 5.985E-05 1.440E-03
ETOT 3 -6.0806577965857 -9.322E-08 8.509E-09 1.010E-06 1.248E-05 1.427E-03
ETOT 4 -6.0806577828864 1.370E-08 1.410E-10 3.436E-07 2.390E-06 1.430E-03
ETOT 5 -6.0806577792893 3.597E-09 1.837E-11 7.316E-08 1.459E-06 1.431E-03
At SCF step 5, forces are sufficiently converged :
for the second time, max diff in force= 1.459E-06 is less than < tolrff= 5.000E-03 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.18581381E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.41717810E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.41717810E-05 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: 3.597E-09, res2: 7.316E-08, residm: 1.837E-11, diffor: 1.459E-06, }
etotal : -6.08065778E+00
entropy : 0.00000000E+00
fermie : -1.45799844E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.18581381E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 8.41717810E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.41717810E-05, ]
pressure_GPa: -1.0443E+00
xred :
- [ -1.1276E-01, 0.0000E+00, 0.0000E+00, C]
- [ 1.1276E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.43134120E-03, -0.00000000E+00, -0.00000000E+00, ]
- [ 1.43134120E-03, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 1.43134120E-03, max: 1.43134120E-03, mean: 1.43134120E-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 1.50737 1.351005 0.813252 2.164257 0.537754
2 0.89889 0.219416 0.225568 0.444985 -0.006152
---------------------------------------------------------------------
Sum: 1.570422 1.038820 2.609242 0.531602
Total magnetization (from the atomic spheres): 0.531602
Total magnetization (exact up - dn): 1.000002
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.060063115459773
Compensation charge over fine fft grid = 0.060060201580843
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
0.44840 -4.51817 0.00000 0.00000 0.00043 0.00000 0.00000 0.00007
-4.51817 43.74858 0.00000 0.00000 -0.00593 0.00000 0.00000 0.00944
0.00000 0.00000 -0.14718 0.00000 0.00000 0.64440 0.00000 0.00000
0.00000 0.00000 0.00000 -0.14718 0.00000 0.00000 0.64440 0.00000
0.00043 -0.00593 0.00000 0.00000 -0.14576 0.00000 0.00000 0.63347
0.00000 0.00000 0.64440 0.00000 0.00000 -0.17186 0.00000 0.00000
0.00000 0.00000 0.00000 0.64440 0.00000 0.00000 -0.17186 0.00000
0.00007 0.00944 0.00000 0.00000 0.63347 0.00000 0.00000 -0.09320
Atom # 1 - Spin component 2
0.44763 -4.51293 0.00000 0.00000 0.00054 0.00000 0.00000 -0.00069
-4.51293 43.69760 0.00000 0.00000 -0.00678 0.00000 0.00000 0.01546
0.00000 0.00000 -0.14137 0.00000 0.00000 0.60325 0.00000 0.00000
0.00000 0.00000 0.00000 -0.14137 0.00000 0.00000 0.60325 0.00000
0.00054 -0.00678 0.00000 0.00000 -0.14345 0.00000 0.00000 0.61456
0.00000 0.00000 0.60325 0.00000 0.00000 0.09758 0.00000 0.00000
0.00000 0.00000 0.00000 0.60325 0.00000 0.00000 0.09758 0.00000
-0.00069 0.01546 0.00000 0.00000 0.61456 0.00000 0.00000 0.03582
Atom # 2 - Spin component 1
-0.01837 -0.00724
-0.00724 0.66763
Atom # 2 - Spin component 2
-0.01846 -0.00769
-0.00769 0.66548
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.94858 0.00132 0.00000 0.00000 -0.03279 0.00000 0.00000 0.00400
0.00132 0.00002 0.00000 0.00000 0.00415 0.00000 0.00000 0.00008
0.00000 0.00000 0.56031 0.00000 0.00000 0.00192 0.00000 0.00000
0.00000 0.00000 0.00000 0.56031 0.00000 0.00000 0.00192 0.00000
-0.03279 0.00415 0.00000 0.00000 0.82256 0.00000 0.00000 0.01393
0.00000 0.00000 0.00192 0.00000 0.00000 0.00001 0.00000 0.00000
0.00000 0.00000 0.00000 0.00192 0.00000 0.00000 0.00001 0.00000
0.00400 0.00008 0.00000 0.00000 0.01393 0.00000 0.00000 0.00026
Atom # 1 - Spin component 2
0.90518 0.00204 0.00000 0.00000 -0.04383 0.00000 0.00000 0.00398
0.00204 0.00002 0.00000 0.00000 0.00389 0.00000 0.00000 0.00008
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
-0.04383 0.00389 0.00000 0.00000 0.80459 0.00000 0.00000 0.01447
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
0.00398 0.00008 0.00000 0.00000 0.01447 0.00000 0.00000 0.00029
Atom # 2 - Spin component 1
0.96351 -0.02362
-0.02362 0.00062
Atom # 2 - Spin component 2
1.00916 -0.02412
-0.02412 0.00061
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.06540379821828E+00 0.00000000000000E+00 0.00000000000000E+00
1.06540379821828E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-1.12757481592466E-01 0.00000000000000E+00 0.00000000000000E+00
1.12757481592466E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.43134E-03 8.26385E-04 (free atoms)
-1.43134120203419E-03 -0.00000000000000E+00 -0.00000000000000E+00
1.43134120203419E-03 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.35242143727998E-02 0.00000000000000E+00 0.00000000000000E+00
-1.35242143727998E-02 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -6.08065777928934E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.60407E-05
Relative =-2.63799E-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: 10, nline: 4, wfoptalg: 10, }
tolerances: {tolrff: 5.00E-03, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -6.0806611902361 -6.081E+00 1.740E-08 4.168E-04 1.356E-03 7.531E-05
ETOT 2 -6.0806612410128 -5.078E-08 1.594E-11 9.658E-05 4.143E-05 3.388E-05
ETOT 3 -6.0806612788703 -3.786E-08 4.524E-09 5.390E-07 7.416E-06 2.646E-05
ETOT 4 -6.0806612711827 7.688E-09 7.418E-11 1.834E-07 1.949E-06 2.841E-05
ETOT 5 -6.0806612695354 1.647E-09 9.897E-12 3.846E-08 9.907E-07 2.940E-05
ETOT 6 -6.0806612688092 7.262E-10 6.239E-13 3.105E-09 1.302E-07 2.953E-05
ETOT 7 -6.0806612687206 8.854E-11 7.807E-14 5.803E-10 2.758E-07 2.981E-05
ETOT 8 -6.0806612686267 9.394E-11 1.426E-14 1.273E-10 2.545E-08 2.978E-05
ETOT 9 -6.0806612685950 3.173E-11 4.761E-16 3.153E-11 2.682E-08 2.981E-05
At SCF step 9, forces are sufficiently converged :
for the second time, max diff in force= 2.682E-08 is less than < tolrff= 5.000E-03 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.72615363E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.42388854E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.42388854E-05 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: 3.173E-11, res2: 3.153E-11, residm: 4.761E-16, diffor: 2.682E-08, }
etotal : -6.08066127E+00
entropy : 0.00000000E+00
fermie : -1.45755319E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.72615363E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 8.42388854E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.42388854E-05, ]
pressure_GPa: -1.0907E+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
- [ -2.98086120E-05, -0.00000000E+00, -0.00000000E+00, ]
- [ 2.98086120E-05, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 2.98086120E-05, max: 2.98086120E-05, mean: 2.98086120E-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 1.50737 1.348871 0.811016 2.159887 0.537855
2 0.89889 0.218983 0.225172 0.444155 -0.006189
---------------------------------------------------------------------
Sum: 1.567854 1.036188 2.604042 0.531666
Total magnetization (from the atomic spheres): 0.531666
Total magnetization (exact up - dn): 1.000002
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.059838580622953
Compensation charge over fine fft grid = 0.059831554552370
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
0.44841 -4.51831 0.00000 0.00000 0.00043 0.00000 0.00000 0.00006
-4.51831 43.75025 0.00000 0.00000 -0.00593 0.00000 0.00000 0.00954
0.00000 0.00000 -0.14718 0.00000 0.00000 0.64445 0.00000 0.00000
0.00000 0.00000 0.00000 -0.14718 0.00000 0.00000 0.64445 0.00000
0.00043 -0.00593 0.00000 0.00000 -0.14576 0.00000 0.00000 0.63349
0.00000 0.00000 0.64445 0.00000 0.00000 -0.17225 0.00000 0.00000
0.00000 0.00000 0.00000 0.64445 0.00000 0.00000 -0.17225 0.00000
0.00006 0.00954 0.00000 0.00000 0.63349 0.00000 0.00000 -0.09341
Atom # 1 - Spin component 2
0.44764 -4.51306 0.00000 0.00000 0.00054 0.00000 0.00000 -0.00071
-4.51306 43.69928 0.00000 0.00000 -0.00679 0.00000 0.00000 0.01559
0.00000 0.00000 -0.14138 0.00000 0.00000 0.60330 0.00000 0.00000
0.00000 0.00000 0.00000 -0.14138 0.00000 0.00000 0.60330 0.00000
0.00054 -0.00679 0.00000 0.00000 -0.14345 0.00000 0.00000 0.61458
0.00000 0.00000 0.60330 0.00000 0.00000 0.09721 0.00000 0.00000
0.00000 0.00000 0.00000 0.60330 0.00000 0.00000 0.09721 0.00000
-0.00071 0.01559 0.00000 0.00000 0.61458 0.00000 0.00000 0.03565
Atom # 2 - Spin component 1
-0.01836 -0.00721
-0.00721 0.66778
Atom # 2 - Spin component 2
-0.01846 -0.00766
-0.00766 0.66562
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.94850 0.00131 0.00000 0.00000 -0.03349 0.00000 0.00000 0.00396
0.00131 0.00002 0.00000 0.00000 0.00414 0.00000 0.00000 0.00008
0.00000 0.00000 0.56030 0.00000 0.00000 0.00192 0.00000 0.00000
0.00000 0.00000 0.00000 0.56030 0.00000 0.00000 0.00192 0.00000
-0.03349 0.00414 0.00000 0.00000 0.82053 0.00000 0.00000 0.01387
0.00000 0.00000 0.00192 0.00000 0.00000 0.00001 0.00000 0.00000
0.00000 0.00000 0.00000 0.00192 0.00000 0.00000 0.00001 0.00000
0.00396 0.00008 0.00000 0.00000 0.01387 0.00000 0.00000 0.00026
Atom # 1 - Spin component 2
0.90510 0.00203 0.00000 0.00000 -0.04466 0.00000 0.00000 0.00394
0.00203 0.00002 0.00000 0.00000 0.00388 0.00000 0.00000 0.00008
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.04466 0.00388 0.00000 0.00000 0.80249 0.00000 0.00000 0.01440
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00394 0.00008 0.00000 0.00000 0.01440 0.00000 0.00000 0.00028
Atom # 2 - Spin component 1
0.96020 -0.02352
-0.02352 0.00061
Atom # 2 - Spin component 2
1.00589 -0.02402
-0.02402 0.00061
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.06788773336932E+00 0.00000000000000E+00 0.00000000000000E+00
1.06788773336932E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-1.13020369966376E-01 0.00000000000000E+00 0.00000000000000E+00
1.13020369966376E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.98086E-05 1.72100E-05 (free atoms)
-2.98086119609809E-05 -0.00000000000000E+00 -0.00000000000000E+00
2.98086119609809E-05 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.81650565038566E-04 0.00000000000000E+00 0.00000000000000E+00
-2.81650565038566E-04 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -6.08066126859496E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.48931E-06
Relative =-5.73837E-07
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 2.9809E-05 < tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.879E-17; max= 47.610E-17
reduced coordinates (array xred) for 2 atoms
-0.113020369966 0.000000000000 0.000000000000
0.113020369966 0.000000000000 0.000000000000
rms dE/dt= 9.5161E-04; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.001342350433 0.000000000000 0.000000000000
2 -0.001905651563 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.56510184983188 0.00000000000000 0.00000000000000
2 0.56510184983188 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00002980861196 -0.00000000000000 -0.00000000000000
2 0.00002980861196 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.7210010E-05 2.9808612E-05 1.719E-04 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00153282032793 -0.00000000000000 -0.00000000000000
2 0.00153282032793 -0.00000000000000 -0.00000000000000
frms,max,avg= 8.8497423E-04 1.5328203E-03 8.838E-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 t69o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.14576 Average Vxc (hartree)= -0.15348
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)
-0.54387 -0.23083 -0.14576 -0.14576
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)
-0.49911 -0.21000 -0.07376 -0.07376
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.45557848984074E+00
hartree : 2.62506581425285E+00
xc : -2.32034035867072E+00
Ewald energy : -2.37577773276877E+00
psp_core : 4.11882793594244E-02
local_psp : -8.43932426766882E+00
spherical_terms : 9.32948334796362E-01
total_energy : -6.08066144085893E+00
total_energy_eV : -1.65463212589913E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, itime: 3, icycle: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.62956168112511E+00
Ewald energy : -2.37577773276877E+00
psp_core : 4.11882793594244E-02
xc_dc : -2.52206125107587E+00
spherical_terms : 4.05551117015357E-01
total_energy_dc : -6.08066126859496E+00
total_energy_dc_eV : -1.65463207902372E+02
...
rms coord change= 3.5817E-04 atom, delta coord (reduced):
1 -0.000620369966 0.000000000000 0.000000000000
2 0.000620369966 0.000000000000 0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.72615363E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.42388854E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.42388854E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0907E+00 GPa]
- sigma(1 1)= -1.68469228E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.47839316E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.47839316E+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: 35.0, }
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: 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 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
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 27 27
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 45
ecut(hartree)= 35.000 => boxcut(ratio)= 2.14598
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/C.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/C.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/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/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/H4.GGA_X_PBE+GGA_C_PBE-paw.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/H4.GGA_X_PBE+GGA_C_PBE-paw.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/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 t69o_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: 17, nstep: 10, nline: 4, wfoptalg: 10, }
tolerances: {tolrff: 5.00E-03, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -6.0886680079240 -6.089E+00 2.235E-08 1.277E-02 5.067E-03 5.067E-03
ETOT 2 -6.0887147070926 -4.670E-05 1.224E-10 2.601E-03 8.422E-06 5.075E-03
ETOT 3 -6.0887142646739 4.424E-07 1.673E-07 2.511E-04 1.225E-04 5.198E-03
ETOT 4 -6.0887144996179 -2.349E-07 2.593E-08 1.145E-04 2.547E-05 5.172E-03
ETOT 5 -6.0887142552116 2.444E-07 1.252E-09 2.076E-05 1.760E-05 5.155E-03
At SCF step 5, forces are sufficiently converged :
for the second time, max diff in force= 1.760E-05 is less than < tolrff= 5.000E-03 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -7.27450274E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.38849020E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.38849020E-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: 2.444E-07, res2: 2.076E-05, residm: 1.252E-09, diffor: 1.760E-05, }
etotal : -6.08871426E+00
entropy : 0.00000000E+00
fermie : -2.23836277E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -7.27450274E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.38849020E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.38849020E-04, ]
pressure_GPa: -2.0100E+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
- [ 5.15471384E-03, -0.00000000E+00, -0.00000000E+00, ]
- [ -5.15471384E-03, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 5.15471384E-03, max: 5.15471384E-03, mean: 5.15471384E-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 1.50737 1.348266 0.802428 2.150694 0.545838
2 0.89889 0.218102 0.224629 0.442731 -0.006527
---------------------------------------------------------------------
Sum: 1.566368 1.027057 2.593425 0.539311
Total magnetization (from the atomic spheres): 0.539311
Total magnetization (exact up - dn): 1.000002
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.059854886723699
Compensation charge over fine fft grid = 0.059842862380041
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
0.43476 -4.35437 0.00000 0.00000 0.00042 0.00000 0.00000 0.00021
-4.35437 41.74494 0.00000 0.00000 -0.00600 0.00000 0.00000 0.00929
0.00000 0.00000 -0.13781 0.00000 0.00000 0.56790 0.00000 0.00000
0.00000 0.00000 0.00000 -0.13781 0.00000 0.00000 0.56790 0.00000
0.00042 -0.00600 0.00000 0.00000 -0.13627 0.00000 0.00000 0.55507
0.00000 0.00000 0.56790 0.00000 0.00000 0.37384 0.00000 0.00000
0.00000 0.00000 0.00000 0.56790 0.00000 0.00000 0.37384 0.00000
0.00021 0.00929 0.00000 0.00000 0.55507 0.00000 0.00000 0.46188
Atom # 1 - Spin component 2
0.43392 -4.34767 0.00000 0.00000 0.00049 0.00000 0.00000 -0.00030
-4.34767 41.67834 0.00000 0.00000 -0.00661 0.00000 0.00000 0.01344
0.00000 0.00000 -0.13348 0.00000 0.00000 0.53954 0.00000 0.00000
0.00000 0.00000 0.00000 -0.13348 0.00000 0.00000 0.53954 0.00000
0.00049 -0.00661 0.00000 0.00000 -0.13443 0.00000 0.00000 0.54168
0.00000 0.00000 0.53954 0.00000 0.00000 0.57913 0.00000 0.00000
0.00000 0.00000 0.00000 0.53954 0.00000 0.00000 0.57913 0.00000
-0.00030 0.01344 0.00000 0.00000 0.54168 0.00000 0.00000 0.56389
Atom # 2 - Spin component 1
-0.01655 0.00387
0.00387 0.72445
Atom # 2 - Spin component 2
-0.01663 0.00354
0.00354 0.72276
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.95855 0.00235 0.00000 0.00000 -0.03524 0.00000 0.00000 0.00418
0.00235 0.00003 0.00000 0.00000 0.00415 0.00000 0.00000 0.00009
0.00000 0.00000 0.56731 0.00000 0.00000 0.00259 0.00000 0.00000
0.00000 0.00000 0.00000 0.56731 0.00000 0.00000 0.00259 0.00000
-0.03524 0.00415 0.00000 0.00000 0.82976 0.00000 0.00000 0.01554
0.00000 0.00000 0.00259 0.00000 0.00000 0.00001 0.00000 0.00000
0.00000 0.00000 0.00000 0.00259 0.00000 0.00000 0.00001 0.00000
0.00418 0.00009 0.00000 0.00000 0.01554 0.00000 0.00000 0.00032
Atom # 1 - Spin component 2
0.90979 0.00328 0.00000 0.00000 -0.04454 0.00000 0.00000 0.00415
0.00328 0.00003 0.00000 0.00000 0.00380 0.00000 0.00000 0.00009
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
-0.04454 0.00380 0.00000 0.00000 0.80630 0.00000 0.00000 0.01596
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
0.00415 0.00009 0.00000 0.00000 0.01596 0.00000 0.00000 0.00034
Atom # 2 - Spin component 1
0.95941 -0.02439
-0.02439 0.00065
Atom # 2 - Spin component 2
1.00622 -0.02485
-0.02485 0.00064
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.06788773336932E+00 0.00000000000000E+00 0.00000000000000E+00
1.06788773336932E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-1.13020369966376E-01 0.00000000000000E+00 0.00000000000000E+00
1.13020369966376E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.15471E-03 2.97608E-03 (free atoms)
5.15471383501404E-03 -0.00000000000000E+00 -0.00000000000000E+00
-5.15471383501404E-03 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.87049872078660E-02 -0.00000000000000E+00 -0.00000000000000E+00
4.87049872078660E-02 0.00000000000000E+00 0.00000000000000E+00
Total energy (etotal) [Ha]= -6.08871425521163E+00
--- Iteration: ( 2/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, }
tolerances: {tolrff: 5.00E-03, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -6.0887423479594 -6.089E+00 9.124E-08 1.574E-03 5.211E-03 5.624E-05
ETOT 2 -6.0887524458106 -1.010E-05 1.553E-10 4.955E-04 2.267E-03 2.211E-03
ETOT 3 -6.0887527444800 -2.987E-07 4.795E-08 1.613E-05 7.465E-05 2.286E-03
ETOT 4 -6.0887527734863 -2.901E-08 5.618E-10 2.360E-06 4.286E-05 2.243E-03
ETOT 5 -6.0887527902623 -1.678E-08 2.384E-10 5.309E-07 5.376E-06 2.248E-03
ETOT 6 -6.0887527985554 -8.293E-09 6.451E-11 2.123E-07 7.617E-06 2.240E-03
At SCF step 6, forces are sufficiently converged :
for the second time, max diff in force= 7.617E-06 is less than < tolrff= 5.000E-03 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.17455952E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.39598723E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.39598723E-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: -8.293E-09, res2: 2.123E-07, residm: 6.451E-11, diffor: 7.617E-06, }
etotal : -6.08875280E+00
entropy : 0.00000000E+00
fermie : -2.24045589E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.17455952E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.39598723E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.39598723E-04, ]
pressure_GPa: -1.9364E+00
xred :
- [ -1.1247E-01, 0.0000E+00, 0.0000E+00, C]
- [ 1.1247E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ 2.24049343E-03, -0.00000000E+00, -0.00000000E+00, ]
- [ -2.24049343E-03, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 2.24049343E-03, max: 2.24049343E-03, mean: 2.24049343E-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 1.50737 1.351322 0.805433 2.156755 0.545889
2 0.89889 0.218960 0.225456 0.444416 -0.006496
---------------------------------------------------------------------
Sum: 1.570283 1.030889 2.601172 0.539394
Total magnetization (from the atomic spheres): 0.539394
Total magnetization (exact up - dn): 1.000002
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.060368437297508
Compensation charge over fine fft grid = 0.060354545070934
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
0.43475 -4.35426 0.00000 0.00000 0.00042 0.00000 0.00000 0.00024
-4.35426 41.74361 0.00000 0.00000 -0.00599 0.00000 0.00000 0.00906
0.00000 0.00000 -0.13782 0.00000 0.00000 0.56790 0.00000 0.00000
0.00000 0.00000 0.00000 -0.13782 0.00000 0.00000 0.56790 0.00000
0.00042 -0.00599 0.00000 0.00000 -0.13628 0.00000 0.00000 0.55510
0.00000 0.00000 0.56790 0.00000 0.00000 0.37388 0.00000 0.00000
0.00000 0.00000 0.00000 0.56790 0.00000 0.00000 0.37388 0.00000
0.00024 0.00906 0.00000 0.00000 0.55510 0.00000 0.00000 0.46168
Atom # 1 - Spin component 2
0.43391 -4.34752 0.00000 0.00000 0.00049 0.00000 0.00000 -0.00026
-4.34752 41.67635 0.00000 0.00000 -0.00660 0.00000 0.00000 0.01315
0.00000 0.00000 -0.13348 0.00000 0.00000 0.53953 0.00000 0.00000
0.00000 0.00000 0.00000 -0.13348 0.00000 0.00000 0.53953 0.00000
0.00049 -0.00660 0.00000 0.00000 -0.13444 0.00000 0.00000 0.54169
0.00000 0.00000 0.53953 0.00000 0.00000 0.57922 0.00000 0.00000
0.00000 0.00000 0.00000 0.53953 0.00000 0.00000 0.57922 0.00000
-0.00026 0.01315 0.00000 0.00000 0.54169 0.00000 0.00000 0.56383
Atom # 2 - Spin component 1
-0.01656 0.00383
0.00383 0.72424
Atom # 2 - Spin component 2
-0.01664 0.00349
0.00349 0.72253
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.95884 0.00238 0.00000 0.00000 -0.03375 0.00000 0.00000 0.00427
0.00238 0.00003 0.00000 0.00000 0.00417 0.00000 0.00000 0.00009
0.00000 0.00000 0.56742 0.00000 0.00000 0.00260 0.00000 0.00000
0.00000 0.00000 0.00000 0.56742 0.00000 0.00000 0.00260 0.00000
-0.03375 0.00417 0.00000 0.00000 0.83429 0.00000 0.00000 0.01566
0.00000 0.00000 0.00260 0.00000 0.00000 0.00001 0.00000 0.00000
0.00000 0.00000 0.00000 0.00260 0.00000 0.00000 0.00001 0.00000
0.00427 0.00009 0.00000 0.00000 0.01566 0.00000 0.00000 0.00032
Atom # 1 - Spin component 2
0.91001 0.00331 0.00000 0.00000 -0.04273 0.00000 0.00000 0.00424
0.00331 0.00003 0.00000 0.00000 0.00382 0.00000 0.00000 0.00010
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.04273 0.00382 0.00000 0.00000 0.81077 0.00000 0.00000 0.01609
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00424 0.00010 0.00000 0.00000 0.01609 0.00000 0.00000 0.00035
Atom # 2 - Spin component 1
0.96618 -0.02460
-0.02460 0.00066
Atom # 2 - Spin component 2
1.01308 -0.02505
-0.02505 0.00065
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.06273301953431E+00 0.00000000000000E+00 0.00000000000000E+00
1.06273301953431E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-1.12474818550717E-01 0.00000000000000E+00 0.00000000000000E+00
1.12474818550717E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.24049E-03 1.29355E-03 (free atoms)
2.24049343105789E-03 -0.00000000000000E+00 -0.00000000000000E+00
-2.24049343105789E-03 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.11695949361435E-02 -0.00000000000000E+00 -0.00000000000000E+00
2.11695949361435E-02 0.00000000000000E+00 0.00000000000000E+00
Total energy (etotal) [Ha]= -6.08875279855542E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.85433E-05
Relative =-6.33027E-06
--- Iteration: ( 3/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, }
tolerances: {tolrff: 5.00E-03, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -6.0887551640675 -6.089E+00 5.467E-08 9.081E-04 4.107E-03 1.867E-03
ETOT 2 -6.0887613428999 -6.179E-06 7.437E-11 2.994E-04 1.754E-03 1.124E-04
ETOT 3 -6.0887615011924 -1.583E-07 4.013E-08 5.396E-06 6.918E-05 4.327E-05
ETOT 4 -6.0887615383373 -3.714E-08 2.754E-11 1.231E-06 5.206E-05 9.533E-05
ETOT 5 -6.0887615467983 -8.461E-09 1.564E-11 1.592E-07 5.113E-06 9.022E-05
ETOT 6 -6.0887615526683 -5.870E-09 3.103E-12 6.674E-08 3.104E-07 8.991E-05
ETOT 7 -6.0887615542250 -1.557E-09 2.858E-11 2.215E-08 2.728E-08 8.993E-05
At SCF step 7, forces are sufficiently converged :
for the second time, max diff in force= 2.728E-08 is less than < tolrff= 5.000E-03 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.94415418E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.39577705E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.39577705E-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: -1.557E-09, res2: 2.215E-08, residm: 2.858E-11, diffor: 2.728E-08, }
etotal : -6.08876155E+00
entropy : 0.00000000E+00
fermie : -2.24122169E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.94415418E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.39577705E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.39577705E-04, ]
pressure_GPa: -1.8605E+00
xred :
- [ -1.1206E-01, 0.0000E+00, 0.0000E+00, C]
- [ 1.1206E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -8.99326558E-05, -0.00000000E+00, -0.00000000E+00, ]
- [ 8.99326558E-05, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 8.99326558E-05, max: 8.99326558E-05, mean: 8.99326558E-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 1.50737 1.356022 0.810242 2.166264 0.545780
2 0.89889 0.219671 0.226105 0.445776 -0.006433
---------------------------------------------------------------------
Sum: 1.575693 1.036347 2.612040 0.539346
Total magnetization (from the atomic spheres): 0.539346
Total magnetization (exact up - dn): 1.000002
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.060729149281956
Compensation charge over fine fft grid = 0.060719140699581
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
0.43474 -4.35408 0.00000 0.00000 0.00042 0.00000 0.00000 0.00027
-4.35408 41.74117 0.00000 0.00000 -0.00598 0.00000 0.00000 0.00888
0.00000 0.00000 -0.13781 0.00000 0.00000 0.56782 0.00000 0.00000
0.00000 0.00000 0.00000 -0.13781 0.00000 0.00000 0.56782 0.00000
0.00042 -0.00598 0.00000 0.00000 -0.13628 0.00000 0.00000 0.55504
0.00000 0.00000 0.56782 0.00000 0.00000 0.37451 0.00000 0.00000
0.00000 0.00000 0.00000 0.56782 0.00000 0.00000 0.37451 0.00000
0.00027 0.00888 0.00000 0.00000 0.55504 0.00000 0.00000 0.46214
Atom # 1 - Spin component 2
0.43389 -4.34733 0.00000 0.00000 0.00049 0.00000 0.00000 -0.00023
-4.34733 41.67388 0.00000 0.00000 -0.00659 0.00000 0.00000 0.01293
0.00000 0.00000 -0.13347 0.00000 0.00000 0.53944 0.00000 0.00000
0.00000 0.00000 0.00000 -0.13347 0.00000 0.00000 0.53944 0.00000
0.00049 -0.00659 0.00000 0.00000 -0.13443 0.00000 0.00000 0.54163
0.00000 0.00000 0.53944 0.00000 0.00000 0.57981 0.00000 0.00000
0.00000 0.00000 0.00000 0.53944 0.00000 0.00000 0.57981 0.00000
-0.00023 0.01293 0.00000 0.00000 0.54163 0.00000 0.00000 0.56424
Atom # 2 - Spin component 1
-0.01657 0.00379
0.00379 0.72404
Atom # 2 - Spin component 2
-0.01665 0.00345
0.00345 0.72234
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.95902 0.00240 0.00000 0.00000 -0.03255 0.00000 0.00000 0.00434
0.00240 0.00003 0.00000 0.00000 0.00418 0.00000 0.00000 0.00009
0.00000 0.00000 0.56744 0.00000 0.00000 0.00261 0.00000 0.00000
0.00000 0.00000 0.00000 0.56744 0.00000 0.00000 0.00261 0.00000
-0.03255 0.00418 0.00000 0.00000 0.83758 0.00000 0.00000 0.01576
0.00000 0.00000 0.00261 0.00000 0.00000 0.00001 0.00000 0.00000
0.00000 0.00000 0.00000 0.00261 0.00000 0.00000 0.00001 0.00000
0.00434 0.00009 0.00000 0.00000 0.01576 0.00000 0.00000 0.00032
Atom # 1 - Spin component 2
0.91020 0.00333 0.00000 0.00000 -0.04131 0.00000 0.00000 0.00431
0.00333 0.00003 0.00000 0.00000 0.00383 0.00000 0.00000 0.00010
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
-0.04131 0.00383 0.00000 0.00000 0.81419 0.00000 0.00000 0.01620
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
0.00431 0.00010 0.00000 0.00000 0.01620 0.00000 0.00000 0.00035
Atom # 2 - Spin component 1
0.97169 -0.02477
-0.02477 0.00067
Atom # 2 - Spin component 2
1.01849 -0.02521
-0.02521 0.00065
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.05877000339776E+00 0.00000000000000E+00 0.00000000000000E+00
1.05877000339776E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-1.12055390987370E-01 0.00000000000000E+00 0.00000000000000E+00
1.12055390987370E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.99327E-05 5.19226E-05 (free atoms)
-8.99326558232588E-05 -0.00000000000000E+00 -0.00000000000000E+00
8.99326558232588E-05 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
8.49740449545112E-04 0.00000000000000E+00 0.00000000000000E+00
-8.49740449545112E-04 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -6.08876155422498E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.75567E-06
Relative =-1.43801E-06
--- Iteration: ( 4/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 4, icycle: 1, }
solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, }
tolerances: {tolrff: 5.00E-03, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -6.0887615566345 -6.089E+00 8.025E-11 1.413E-06 1.681E-04 7.813E-05
ETOT 2 -6.0887615635618 -6.927E-09 4.022E-14 4.644E-07 6.979E-05 8.339E-06
ETOT 3 -6.0887615609918 2.570E-09 8.037E-11 1.961E-09 6.294E-06 2.045E-06
ETOT 4 -6.0887615607950 1.968E-10 1.268E-13 2.259E-09 2.412E-06 4.458E-06
ETOT 5 -6.0887615607854 9.595E-12 3.693E-14 1.169E-09 1.489E-07 4.607E-06
ETOT 6 -6.0887615607330 5.240E-11 3.872E-13 2.957E-11 1.746E-07 4.432E-06
ETOT 7 -6.0887615607189 1.415E-11 2.541E-14 3.058E-11 2.745E-07 4.158E-06
ETOT 8 -6.0887615607063 1.260E-11 9.318E-15 1.239E-12 7.074E-08 4.087E-06
ETOT 9 -6.0887615607048 1.459E-12 2.292E-16 5.461E-13 3.199E-08 4.119E-06
ETOT 10 -6.0887615607025 2.296E-12 1.597E-16 2.170E-13 1.667E-09 4.120E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.90880487E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.39616906E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.39616906E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, 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: 2.296E-12, res2: 2.170E-13, residm: 1.597E-16, diffor: 1.667E-09, }
etotal : -6.08876156E+00
entropy : 0.00000000E+00
fermie : -2.24123475E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.90880487E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.39616906E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.39616906E-04, ]
pressure_GPa: -1.8648E+00
xred :
- [ -1.1207E-01, 0.0000E+00, 0.0000E+00, C]
- [ 1.1207E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ 4.12044620E-06, -0.00000000E+00, -0.00000000E+00, ]
- [ -4.12044620E-06, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 4.12044620E-06, max: 4.12044620E-06, mean: 4.12044620E-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 1.50737 1.355997 0.810210 2.166207 0.545787
2 0.89889 0.219644 0.226079 0.445723 -0.006434
---------------------------------------------------------------------
Sum: 1.575642 1.036289 2.611930 0.539353
Total magnetization (from the atomic spheres): 0.539353
Total magnetization (exact up - dn): 1.000002
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.060714509904269
Compensation charge over fine fft grid = 0.060706437001095
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
0.43474 -4.35409 0.00000 0.00000 0.00042 0.00000 0.00000 0.00027
-4.35409 41.74135 0.00000 0.00000 -0.00598 0.00000 0.00000 0.00889
0.00000 0.00000 -0.13781 0.00000 0.00000 0.56782 0.00000 0.00000
0.00000 0.00000 0.00000 -0.13781 0.00000 0.00000 0.56782 0.00000
0.00042 -0.00598 0.00000 0.00000 -0.13628 0.00000 0.00000 0.55505
0.00000 0.00000 0.56782 0.00000 0.00000 0.37445 0.00000 0.00000
0.00000 0.00000 0.00000 0.56782 0.00000 0.00000 0.37445 0.00000
0.00027 0.00889 0.00000 0.00000 0.55505 0.00000 0.00000 0.46209
Atom # 1 - Spin component 2
0.43389 -4.34734 0.00000 0.00000 0.00049 0.00000 0.00000 -0.00023
-4.34734 41.67406 0.00000 0.00000 -0.00659 0.00000 0.00000 0.01294
0.00000 0.00000 -0.13347 0.00000 0.00000 0.53945 0.00000 0.00000
0.00000 0.00000 0.00000 -0.13347 0.00000 0.00000 0.53945 0.00000
0.00049 -0.00659 0.00000 0.00000 -0.13443 0.00000 0.00000 0.54164
0.00000 0.00000 0.53945 0.00000 0.00000 0.57976 0.00000 0.00000
0.00000 0.00000 0.00000 0.53945 0.00000 0.00000 0.57976 0.00000
-0.00023 0.01294 0.00000 0.00000 0.54164 0.00000 0.00000 0.56419
Atom # 2 - Spin component 1
-0.01657 0.00379
0.00379 0.72405
Atom # 2 - Spin component 2
-0.01665 0.00346
0.00346 0.72234
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.95901 0.00240 0.00000 0.00000 -0.03260 0.00000 0.00000 0.00434
0.00240 0.00003 0.00000 0.00000 0.00418 0.00000 0.00000 0.00009
0.00000 0.00000 0.56744 0.00000 0.00000 0.00261 0.00000 0.00000
0.00000 0.00000 0.00000 0.56744 0.00000 0.00000 0.00261 0.00000
-0.03260 0.00418 0.00000 0.00000 0.83746 0.00000 0.00000 0.01576
0.00000 0.00000 0.00261 0.00000 0.00000 0.00001 0.00000 0.00000
0.00000 0.00000 0.00000 0.00261 0.00000 0.00000 0.00001 0.00000
0.00434 0.00009 0.00000 0.00000 0.01576 0.00000 0.00000 0.00032
Atom # 1 - Spin component 2
0.91019 0.00333 0.00000 0.00000 -0.04137 0.00000 0.00000 0.00431
0.00333 0.00003 0.00000 0.00000 0.00383 0.00000 0.00000 0.00010
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
-0.04137 0.00383 0.00000 0.00000 0.81406 0.00000 0.00000 0.01619
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
0.00431 0.00010 0.00000 0.00000 0.01619 0.00000 0.00000 0.00035
Atom # 2 - Spin component 1
0.97147 -0.02476
-0.02476 0.00067
Atom # 2 - Spin component 2
1.01827 -0.02520
-0.02520 0.00065
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.05892293876363E+00 0.00000000000000E+00 0.00000000000000E+00
1.05892293876363E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-1.12071576969372E-01 0.00000000000000E+00 0.00000000000000E+00
1.12071576969372E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.12045E-06 2.37894E-06 (free atoms)
4.12044620151573E-06 -0.00000000000000E+00 -0.00000000000000E+00
-4.12044620151573E-06 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-3.89325743307682E-05 -0.00000000000000E+00 -0.00000000000000E+00
3.89325743307682E-05 0.00000000000000E+00 0.00000000000000E+00
Total energy (etotal) [Ha]= -6.08876156070251E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.47753E-09
Relative =-1.06385E-09
At Broyd/MD step 4, gradients are converged :
max grad (force/stress) = 4.1204E-06 < tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 58.394E-18; max= 15.966E-17
reduced coordinates (array xred) for 2 atoms
-0.112071576969 0.000000000000 0.000000000000
0.112071576969 0.000000000000 0.000000000000
rms dE/dt= 6.2684E-04; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.001123948627 0.000000000000 0.000000000000
2 -0.001046083479 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.56035788484686 0.00000000000000 0.00000000000000
2 0.56035788484686 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00000412044620 -0.00000000000000 -0.00000000000000
2 -0.00000412044620 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.3789407E-06 4.1204462E-06 1.148E-04 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00021188184495 -0.00000000000000 -0.00000000000000
2 -0.00021188184495 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.2233004E-04 2.1188184E-04 5.905E-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 t69o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.22412 Average Vxc (hartree)= -0.11806
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)
-0.62869 -0.29154 -0.22412 -0.07220
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)
-0.57504 -0.26824 -0.01522 -0.01522
--- !EnergyTerms
iteration_state : {dtset: 2, itime: 4, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.45292474030677E+00
hartree : 2.62767208423969E+00
xc : -2.23007528122527E+00
Ewald energy : -2.36055451809931E+00
psp_core : 4.11882793594244E-02
local_psp : -8.44228543301572E+00
spherical_terms : 8.22368522716127E-01
total_energy : -6.08876160571829E+00
total_energy_eV : -1.65683629285230E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, itime: 4, icycle: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.98763212030660E+00
Ewald energy : -2.36055451809931E+00
psp_core : 4.11882793594244E-02
xc_dc : -2.08953527779126E+00
spherical_terms : 3.07772076135237E-01
total_energy_dc : -6.08876156070251E+00
total_energy_dc_eV : -1.65683628060289E+02
...
rms coord change= 5.4779E-04 atom, delta coord (reduced):
1 0.000948792997 0.000000000000 0.000000000000
2 -0.000948792997 0.000000000000 0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.90880487E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.39616906E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.39616906E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.8648E+00 GPa]
- sigma(1 1)= -2.62106044E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.10767049E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.10767049E+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: 35.0, }
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: 17, 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
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 27 27
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 45
ecut(hartree)= 35.000 => boxcut(ratio)= 2.14598
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/C.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/C.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/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/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/H4.GGA_X_PBE+GGA_C_PBE-paw.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/H4.GGA_X_PBE+GGA_C_PBE-paw.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/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 t69o_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: 17, nstep: 15, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -6.2540984176274 -6.254E+00 3.518E-09 1.221E-03 1.652E-04 1.652E-04
ETOT 2 -6.2541072717945 -8.854E-06 4.085E-13 2.658E-04 1.489E-04 3.141E-04
ETOT 3 -6.2541076222447 -3.505E-07 3.469E-09 4.924E-05 1.907E-04 5.048E-04
ETOT 4 -6.2541074172758 2.050E-07 4.871E-09 2.502E-05 1.019E-05 4.946E-04
ETOT 5 -6.2541074183267 -1.051E-09 6.000E-10 2.375E-06 1.024E-05 5.049E-04
ETOT 6 -6.2541074853594 -6.703E-08 3.239E-09 8.878E-06 4.237E-05 5.472E-04
ETOT 7 -6.2541074362895 4.907E-08 3.898E-10 5.260E-07 1.862E-05 5.286E-04
ETOT 8 -6.2541074441988 -7.909E-09 9.089E-12 9.157E-07 2.958E-07 5.289E-04
ETOT 9 -6.2541074468580 -2.659E-09 1.578E-10 8.691E-08 2.548E-06 5.263E-04
ETOT 10 -6.2541074379850 8.873E-09 5.051E-12 5.530E-08 1.767E-06 5.246E-04
ETOT 11 -6.2541074379239 6.115E-11 4.779E-12 1.108E-07 1.371E-06 5.232E-04
ETOT 12 -6.2541074394754 -1.552E-09 3.899E-12 7.357E-08 1.020E-06 5.242E-04
ETOT 13 -6.2541074411592 -1.684E-09 3.675E-12 3.767E-08 2.077E-07 5.240E-04
ETOT 14 -6.2541074416561 -4.968E-10 8.821E-13 1.806E-08 4.247E-08 5.240E-04
ETOT 15 -6.2541074421374 -4.814E-10 6.002E-13 7.474E-09 1.429E-07 5.241E-04
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.25598296E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.62154252E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.62154252E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 15 was not enough SCF cycles to converge;
density residual= 7.474E-09 exceeds tolvrs= 1.000E-20
--- !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: -4.814E-10, res2: 7.474E-09, residm: 6.002E-13, diffor: 1.429E-07, }
etotal : -6.25410744E+00
entropy : 0.00000000E+00
fermie : -2.73610404E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.25598296E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.62154252E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.62154252E-04, ]
pressure_GPa: -1.4219E+01
xred :
- [ -1.1207E-01, 0.0000E+00, 0.0000E+00, C]
- [ 1.1207E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -5.24118410E-04, -0.00000000E+00, -0.00000000E+00, ]
- [ 5.24118410E-04, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 5.24118410E-04, max: 5.24118410E-04, mean: 5.24118410E-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 1.50737 1.358195 0.811896 2.170091 0.546299
2 0.89889 0.219744 0.226439 0.446183 -0.006695
---------------------------------------------------------------------
Sum: 1.577939 1.038335 2.616274 0.539604
Total magnetization (from the atomic spheres): 0.539604
Total magnetization (exact up - dn): 1.000002
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.060543684000031
Compensation charge over fine fft grid = 0.060536350143511
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
0.43523 -4.35907 0.00000 0.00000 0.00045 0.00000 0.00000 0.00015
-4.35907 41.80374 0.00000 0.00000 -0.00632 0.00000 0.00000 0.01029
0.00000 0.00000 -0.13950 0.00000 0.00000 0.58063 0.00000 0.00000
0.00000 0.00000 0.00000 -0.13950 0.00000 0.00000 0.58063 0.00000
0.00045 -0.00632 0.00000 0.00000 -0.13797 0.00000 0.00000 0.56783
0.00000 0.00000 0.58063 0.00000 0.00000 0.28456 0.00000 0.00000
0.00000 0.00000 0.00000 0.58063 0.00000 0.00000 0.28456 0.00000
0.00015 0.01029 0.00000 0.00000 0.56783 0.00000 0.00000 0.37241
Atom # 1 - Spin component 2
0.43519 -4.36271 0.00000 0.00000 0.00054 0.00000 0.00000 -0.00048
-4.36271 41.85545 0.00000 0.00000 -0.00714 0.00000 0.00000 0.01594
0.00000 0.00000 -0.13421 0.00000 0.00000 0.54535 0.00000 0.00000
0.00000 0.00000 0.00000 -0.13421 0.00000 0.00000 0.54535 0.00000
0.00054 -0.00714 0.00000 0.00000 -0.13538 0.00000 0.00000 0.54897
0.00000 0.00000 0.54535 0.00000 0.00000 0.53661 0.00000 0.00000
0.00000 0.00000 0.00000 0.54535 0.00000 0.00000 0.53661 0.00000
-0.00048 0.01594 0.00000 0.00000 0.54897 0.00000 0.00000 0.51096
Atom # 2 - Spin component 1
-0.01668 0.00219
0.00219 0.71390
Atom # 2 - Spin component 2
-0.01675 0.00189
0.00189 0.71242
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.96183 0.00232 0.00000 0.00000 -0.03214 0.00000 0.00000 0.00437
0.00232 0.00003 0.00000 0.00000 0.00420 0.00000 0.00000 0.00009
0.00000 0.00000 0.56701 0.00000 0.00000 0.00235 0.00000 0.00000
0.00000 0.00000 0.00000 0.56701 0.00000 0.00000 0.00235 0.00000
-0.03214 0.00420 0.00000 0.00000 0.83461 0.00000 0.00000 0.01561
0.00000 0.00000 0.00235 0.00000 0.00000 0.00001 0.00000 0.00000
0.00000 0.00000 0.00000 0.00235 0.00000 0.00000 0.00001 0.00000
0.00437 0.00009 0.00000 0.00000 0.01561 0.00000 0.00000 0.00032
Atom # 1 - Spin component 2
0.91265 0.00322 0.00000 0.00000 -0.04198 0.00000 0.00000 0.00434
0.00322 0.00003 0.00000 0.00000 0.00385 0.00000 0.00000 0.00010
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.04198 0.00385 0.00000 0.00000 0.81267 0.00000 0.00000 0.01607
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00434 0.00010 0.00000 0.00000 0.01607 0.00000 0.00000 0.00035
Atom # 2 - Spin component 1
0.97140 -0.02466
-0.02466 0.00066
Atom # 2 - Spin component 2
1.01943 -0.02513
-0.02513 0.00065
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.05892293876363E+00 0.00000000000000E+00 0.00000000000000E+00
1.05892293876363E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-1.12071576969372E-01 0.00000000000000E+00 0.00000000000000E+00
1.12071576969372E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.24118E-04 3.02600E-04 (free atoms)
-5.24118410094585E-04 -0.00000000000000E+00 -0.00000000000000E+00
5.24118410094585E-04 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
4.95220128141106E-03 0.00000000000000E+00 0.00000000000000E+00
-4.95220128141106E-03 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -6.25410744213743E+00
--- Iteration: ( 2/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 2, icycle: 1, }
solver: {iscf: 17, nstep: 15, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -6.2541077233846 -6.254E+00 1.023E-09 1.636E-05 6.042E-04 8.003E-05
ETOT 2 -6.2541078096253 -8.624E-08 1.265E-12 5.626E-06 2.697E-04 1.897E-04
ETOT 3 -6.2541078086573 9.680E-10 7.395E-10 4.417E-08 2.809E-05 2.178E-04
ETOT 4 -6.2541078084441 2.132E-10 5.437E-12 2.043E-08 6.168E-06 2.116E-04
ETOT 5 -6.2541078084266 1.749E-11 7.674E-13 3.244E-09 2.397E-07 2.114E-04
ETOT 6 -6.2541078077634 6.633E-10 2.315E-13 7.628E-10 4.164E-07 2.118E-04
ETOT 7 -6.2541078075101 2.533E-10 2.159E-13 6.171E-11 3.004E-07 2.121E-04
ETOT 8 -6.2541078075346 -2.453E-11 3.662E-14 6.706E-11 2.606E-07 2.124E-04
ETOT 9 -6.2541078074355 9.916E-11 2.839E-16 6.614E-12 3.500E-08 2.123E-04
ETOT 10 -6.2541078073819 5.358E-11 1.764E-15 2.122E-12 4.222E-08 2.123E-04
ETOT 11 -6.2541078073918 -9.895E-12 1.198E-15 4.136E-13 5.709E-09 2.123E-04
ETOT 12 -6.2541078073955 -3.709E-12 2.863E-17 1.022E-12 7.709E-09 2.123E-04
ETOT 13 -6.2541078073878 7.750E-12 1.254E-16 2.759E-13 3.198E-09 2.123E-04
ETOT 14 -6.2541078073867 1.021E-12 1.482E-18 1.657E-13 2.066E-09 2.123E-04
ETOT 15 -6.2541078073774 9.355E-12 2.129E-17 1.016E-13 7.546E-10 2.123E-04
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.26611648E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.62149438E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.62149438E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 15 was not enough SCF cycles to converge;
density residual= 1.016E-13 exceeds tolvrs= 1.000E-20
--- !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: 9.355E-12, res2: 1.016E-13, residm: 2.129E-17, diffor: 7.546E-10, }
etotal : -6.25410781E+00
entropy : 0.00000000E+00
fermie : -2.73599632E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.26611648E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.62149438E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.62149438E-04, ]
pressure_GPa: -1.4229E+01
xred :
- [ -1.1213E-01, 0.0000E+00, 0.0000E+00, C]
- [ 1.1213E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -2.12295900E-04, -0.00000000E+00, -0.00000000E+00, ]
- [ 2.12295900E-04, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 2.12295900E-04, max: 2.12295900E-04, mean: 2.12295900E-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 1.50737 1.358086 0.811760 2.169845 0.546326
2 0.89889 0.219652 0.226354 0.446006 -0.006703
---------------------------------------------------------------------
Sum: 1.577737 1.038114 2.615851 0.539623
Total magnetization (from the atomic spheres): 0.539623
Total magnetization (exact up - dn): 1.000002
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.060494778448402
Compensation charge over fine fft grid = 0.060486780235238
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
0.43523 -4.35910 0.00000 0.00000 0.00045 0.00000 0.00000 0.00015
-4.35910 41.80407 0.00000 0.00000 -0.00632 0.00000 0.00000 0.01031
0.00000 0.00000 -0.13950 0.00000 0.00000 0.58064 0.00000 0.00000
0.00000 0.00000 0.00000 -0.13950 0.00000 0.00000 0.58064 0.00000
0.00045 -0.00632 0.00000 0.00000 -0.13797 0.00000 0.00000 0.56784
0.00000 0.00000 0.58064 0.00000 0.00000 0.28449 0.00000 0.00000
0.00000 0.00000 0.00000 0.58064 0.00000 0.00000 0.28449 0.00000
0.00015 0.01031 0.00000 0.00000 0.56784 0.00000 0.00000 0.37236
Atom # 1 - Spin component 2
0.43519 -4.36274 0.00000 0.00000 0.00054 0.00000 0.00000 -0.00049
-4.36274 41.85581 0.00000 0.00000 -0.00714 0.00000 0.00000 0.01597
0.00000 0.00000 -0.13421 0.00000 0.00000 0.54536 0.00000 0.00000
0.00000 0.00000 0.00000 -0.13421 0.00000 0.00000 0.54536 0.00000
0.00054 -0.00714 0.00000 0.00000 -0.13538 0.00000 0.00000 0.54898
0.00000 0.00000 0.54536 0.00000 0.00000 0.53654 0.00000 0.00000
0.00000 0.00000 0.00000 0.54536 0.00000 0.00000 0.53654 0.00000
-0.00049 0.01597 0.00000 0.00000 0.54898 0.00000 0.00000 0.51093
Atom # 2 - Spin component 1
-0.01668 0.00219
0.00219 0.71392
Atom # 2 - Spin component 2
-0.01675 0.00189
0.00189 0.71244
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.96181 0.00232 0.00000 0.00000 -0.03230 0.00000 0.00000 0.00436
0.00232 0.00003 0.00000 0.00000 0.00419 0.00000 0.00000 0.00009
0.00000 0.00000 0.56701 0.00000 0.00000 0.00235 0.00000 0.00000
0.00000 0.00000 0.00000 0.56701 0.00000 0.00000 0.00235 0.00000
-0.03230 0.00419 0.00000 0.00000 0.83417 0.00000 0.00000 0.01560
0.00000 0.00000 0.00235 0.00000 0.00000 0.00001 0.00000 0.00000
0.00000 0.00000 0.00000 0.00235 0.00000 0.00000 0.00001 0.00000
0.00436 0.00009 0.00000 0.00000 0.01560 0.00000 0.00000 0.00032
Atom # 1 - Spin component 2
0.91262 0.00322 0.00000 0.00000 -0.04217 0.00000 0.00000 0.00433
0.00322 0.00003 0.00000 0.00000 0.00385 0.00000 0.00000 0.00010
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.04217 0.00385 0.00000 0.00000 0.81221 0.00000 0.00000 0.01606
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00433 0.00010 0.00000 0.00000 0.01606 0.00000 0.00000 0.00035
Atom # 2 - Spin component 1
0.97068 -0.02464
-0.02464 0.00066
Atom # 2 - Spin component 2
1.01871 -0.02510
-0.02510 0.00065
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.05944705717373E+00 0.00000000000000E+00 0.00000000000000E+00
1.05944705717373E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-1.12127047272817E-01 0.00000000000000E+00 0.00000000000000E+00
1.12127047272817E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.12296E-04 1.22569E-04 (free atoms)
-2.12295900342005E-04 -0.00000000000000E+00 -0.00000000000000E+00
2.12295900342005E-04 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.00590555390387E-03 0.00000000000000E+00 0.00000000000000E+00
-2.00590555390387E-03 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -6.25410780737738E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.65240E-07
Relative =-5.84000E-08
--- Iteration: ( 3/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 3, icycle: 1, }
solver: {iscf: 17, nstep: 15, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -6.2541078262636 -6.254E+00 4.774E-10 7.576E-06 4.113E-04 1.990E-04
ETOT 2 -6.2541078704812 -4.422E-08 4.374E-13 2.607E-06 1.838E-04 1.521E-05
ETOT 3 -6.2541078595265 1.095E-08 3.593E-10 1.808E-08 1.963E-05 4.423E-06
ETOT 4 -6.2541078591538 3.727E-10 1.164E-12 9.432E-09 4.495E-06 7.244E-08
ETOT 5 -6.2541078589669 1.869E-10 3.804E-13 2.089E-09 3.025E-07 3.749E-07
ETOT 6 -6.2541078585350 4.318E-10 2.651E-13 2.794E-10 3.160E-07 5.885E-08
ETOT 7 -6.2541078583857 1.494E-10 8.445E-14 3.328E-11 2.937E-07 2.348E-07
ETOT 8 -6.2541078583582 2.746E-11 1.970E-14 1.527E-11 1.503E-07 3.851E-07
ETOT 9 -6.2541078582821 7.609E-11 3.887E-16 3.383E-12 5.663E-08 3.285E-07
ETOT 10 -6.2541078582803 1.780E-12 4.931E-17 3.013E-13 5.425E-09 3.231E-07
ETOT 11 -6.2541078582824 -2.081E-12 4.796E-17 2.312E-13 5.012E-09 3.281E-07
ETOT 12 -6.2541078582705 1.192E-11 1.460E-16 1.133E-13 5.330E-09 3.228E-07
ETOT 13 -6.2541078582756 -5.143E-12 1.218E-17 7.448E-15 3.148E-09 3.259E-07
ETOT 14 -6.2541078582713 4.391E-12 4.652E-18 8.064E-15 4.283E-10 3.255E-07
ETOT 15 -6.2541078582764 -5.125E-12 1.326E-18 5.742E-15 1.409E-09 3.269E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.27314102E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.62159221E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.62159221E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 15 was not enough SCF cycles to converge;
density residual= 5.742E-15 exceeds tolvrs= 1.000E-20
--- !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: -5.125E-12, res2: 5.742E-15, residm: 1.326E-18, diffor: 1.409E-09, }
etotal : -6.25410786E+00
entropy : 0.00000000E+00
fermie : -2.73593699E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.27314102E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.62159221E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.62159221E-04, ]
pressure_GPa: -1.4236E+01
xred :
- [ -1.1216E-01, 0.0000E+00, 0.0000E+00, C]
- [ 1.1216E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -3.26889767E-07, -0.00000000E+00, -0.00000000E+00, ]
- [ 3.26889767E-07, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 3.26889767E-07, max: 3.26889767E-07, mean: 3.26889767E-07, }
...
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 1.50737 1.358015 0.811669 2.169684 0.546346
2 0.89889 0.219588 0.226296 0.445884 -0.006708
---------------------------------------------------------------------
Sum: 1.577603 1.037965 2.615568 0.539638
Total magnetization (from the atomic spheres): 0.539638
Total magnetization (exact up - dn): 1.000002
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.060461445292957
Compensation charge over fine fft grid = 0.060453485086386
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
0.43524 -4.35911 0.00000 0.00000 0.00045 0.00000 0.00000 0.00015
-4.35911 41.80432 0.00000 0.00000 -0.00632 0.00000 0.00000 0.01033
0.00000 0.00000 -0.13950 0.00000 0.00000 0.58065 0.00000 0.00000
0.00000 0.00000 0.00000 -0.13950 0.00000 0.00000 0.58065 0.00000
0.00045 -0.00632 0.00000 0.00000 -0.13797 0.00000 0.00000 0.56785
0.00000 0.00000 0.58065 0.00000 0.00000 0.28443 0.00000 0.00000
0.00000 0.00000 0.00000 0.58065 0.00000 0.00000 0.28443 0.00000
0.00015 0.01033 0.00000 0.00000 0.56785 0.00000 0.00000 0.37231
Atom # 1 - Spin component 2
0.43520 -4.36276 0.00000 0.00000 0.00054 0.00000 0.00000 -0.00049
-4.36276 41.85607 0.00000 0.00000 -0.00714 0.00000 0.00000 0.01599
0.00000 0.00000 -0.13421 0.00000 0.00000 0.54537 0.00000 0.00000
0.00000 0.00000 0.00000 -0.13421 0.00000 0.00000 0.54537 0.00000
0.00054 -0.00714 0.00000 0.00000 -0.13538 0.00000 0.00000 0.54898
0.00000 0.00000 0.54537 0.00000 0.00000 0.53649 0.00000 0.00000
0.00000 0.00000 0.00000 0.54537 0.00000 0.00000 0.53649 0.00000
-0.00049 0.01599 0.00000 0.00000 0.54898 0.00000 0.00000 0.51090
Atom # 2 - Spin component 1
-0.01668 0.00220
0.00220 0.71393
Atom # 2 - Spin component 2
-0.01675 0.00189
0.00189 0.71246
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.96179 0.00232 0.00000 0.00000 -0.03240 0.00000 0.00000 0.00436
0.00232 0.00003 0.00000 0.00000 0.00419 0.00000 0.00000 0.00009
0.00000 0.00000 0.56700 0.00000 0.00000 0.00235 0.00000 0.00000
0.00000 0.00000 0.00000 0.56700 0.00000 0.00000 0.00235 0.00000
-0.03240 0.00419 0.00000 0.00000 0.83387 0.00000 0.00000 0.01559
0.00000 0.00000 0.00235 0.00000 0.00000 0.00001 0.00000 0.00000
0.00000 0.00000 0.00000 0.00235 0.00000 0.00000 0.00001 0.00000
0.00436 0.00009 0.00000 0.00000 0.01559 0.00000 0.00000 0.00032
Atom # 1 - Spin component 2
0.91261 0.00322 0.00000 0.00000 -0.04229 0.00000 0.00000 0.00433
0.00322 0.00003 0.00000 0.00000 0.00385 0.00000 0.00000 0.00010
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
-0.04229 0.00385 0.00000 0.00000 0.81191 0.00000 0.00000 0.01605
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
0.00433 0.00010 0.00000 0.00000 0.01605 0.00000 0.00000 0.00035
Atom # 2 - Spin component 1
0.97019 -0.02462
-0.02462 0.00066
Atom # 2 - Spin component 2
1.01823 -0.02509
-0.02509 0.00065
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.05980388898117E+00 0.00000000000000E+00 0.00000000000000E+00
1.05980388898117E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-1.12164812724776E-01 0.00000000000000E+00 0.00000000000000E+00
1.12164812724776E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.26890E-07 1.88730E-07 (free atoms)
-3.26889766682746E-07 -0.00000000000000E+00 -0.00000000000000E+00
3.26889766682760E-07 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
3.08866067336638E-06 0.00000000000000E+00 0.00000000000000E+00
-3.08866067336651E-06 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -6.25410785827638E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.08990E-08
Relative =-8.13849E-09
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 3.2689E-07 < tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 48.823E-20; max= 13.257E-19
reduced coordinates (array xred) for 2 atoms
-0.112164812725 0.000000000000 0.000000000000
0.112164812725 0.000000000000 0.000000000000
rms dE/dt= 5.5629E-04; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.000960436776 0.000000000000 0.000000000000
2 -0.000966614098 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.56082406362388 0.00000000000000 0.00000000000000
2 0.56082406362388 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000032688977 -0.00000000000000 -0.00000000000000
2 0.00000032688977 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.8872989E-07 3.2688977E-07 1.020E-04 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00001680934624 -0.00000000000000 -0.00000000000000
2 0.00001680934624 -0.00000000000000 -0.00000000000000
frms,max,avg= 9.7048806E-06 1.6809346E-05 5.244E-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 t69o_DS3_EIG
Fermi (or HOMO) energy (hartree) = -0.27359 Average Vxc (hartree)= -0.13155
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)
-0.67799 -0.34290 -0.27359 -0.08945
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)
-0.62350 -0.31868 -0.03090 -0.03090
--- !EnergyTerms
iteration_state : {dtset: 3, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.45744376657860E+00
hartree : 2.63194937177442E+00
xc : -2.40495696170483E+00
Ewald energy : -2.36206275096385E+00
psp_core : 4.11882793594244E-02
local_psp : -8.45114640443284E+00
spherical_terms : 8.33476819778733E-01
total_energy : -6.25410787961034E+00
total_energy_eV : -1.70182930213928E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, itime: 3, icycle: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.23665578060055E+00
Ewald energy : -2.36206275096385E+00
psp_core : 4.11882793594244E-02
xc_dc : -2.01407466510071E+00
spherical_terms : 3.17497059029303E-01
total_energy_dc : -6.25410785827638E+00
total_energy_dc_eV : -1.70182929633401E+02
...
rms coord change= 5.3830E-05 atom, delta coord (reduced):
1 -0.000093235755 0.000000000000 0.000000000000
2 0.000093235755 0.000000000000 0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.27314102E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.62159221E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.62159221E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.4236E+01 GPa]
- sigma(1 1)= 9.62991174E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.65392925E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.65392925E+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 -6.0806612686E+00
etotal2 -6.0887615607E+00
etotal3 -6.2541078583E+00
fcart1 -2.9808611961E-05 -0.0000000000E+00 -0.0000000000E+00
2.9808611961E-05 -0.0000000000E+00 -0.0000000000E+00
fcart2 4.1204462015E-06 -0.0000000000E+00 -0.0000000000E+00
-4.1204462015E-06 -0.0000000000E+00 -0.0000000000E+00
fcart3 -3.2688976668E-07 -0.0000000000E+00 -0.0000000000E+00
3.2688976668E-07 -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 -101130
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
ngfftdg 54 45 45
nkpt 1
nkpthf 1
nspden 2
nsppol 2
nstep1 10
nstep2 10
nstep3 15
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
pawecutdg 3.50000000E+01 Hartree
spgroup 99
spinmagntarget 1.00000000E+00
strten1 -5.7261536349E-05 8.4238885432E-05 8.4238885432E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 -8.9088048683E-05 1.3961690553E-04 1.3961690553E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 3.2731410247E-04 5.6215922061E-04 5.6215922061E-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
tolrff1 5.00000000E-03
tolrff2 5.00000000E-03
tolrff3 0.00000000E+00
tolvrs1 0.00000000E+00
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-20
typat 1 2
usefock1 0
usefock2 1
usefock3 1
useylm 1
xangst1 -5.6510184983E-01 0.0000000000E+00 0.0000000000E+00
5.6510184983E-01 0.0000000000E+00 0.0000000000E+00
xangst2 -5.6035788485E-01 0.0000000000E+00 0.0000000000E+00
5.6035788485E-01 0.0000000000E+00 0.0000000000E+00
xangst3 -5.6082406362E-01 0.0000000000E+00 0.0000000000E+00
5.6082406362E-01 0.0000000000E+00 0.0000000000E+00
xcart1 -1.0678877334E+00 0.0000000000E+00 0.0000000000E+00
1.0678877334E+00 0.0000000000E+00 0.0000000000E+00
xcart2 -1.0589229388E+00 0.0000000000E+00 0.0000000000E+00
1.0589229388E+00 0.0000000000E+00 0.0000000000E+00
xcart3 -1.0598038890E+00 0.0000000000E+00 0.0000000000E+00
1.0598038890E+00 0.0000000000E+00 0.0000000000E+00
xred1 -1.1302036997E-01 0.0000000000E+00 0.0000000000E+00
1.1302036997E-01 0.0000000000E+00 0.0000000000E+00
xred2 -1.1207157697E-01 0.0000000000E+00 0.0000000000E+00
1.1207157697E-01 0.0000000000E+00 0.0000000000E+00
xred3 -1.1216481272E-01 0.0000000000E+00 0.0000000000E+00
1.1216481272E-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] 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
-
- [2] 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
-
- [3] 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
-
- [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= 78.4 wall= 83.6
================================================================================
Calculation completed.
.Delivered 120 WARNINGs and 4 COMMENTs to log file.
+Overall time at end (sec) : cpu= 78.4 wall= 83.6
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