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.Version 10.1.2.3 of ABINIT, released Apr 2024.
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 28 May 2024.
- ( at 09h27 )
- input file -> /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/baguetl_cprj_in_memory/tests/TestBot_MPI1/v9_t71/t71.abi
- output file -> t71.abo
- root for input files -> t71i
- root for output files -> t71o
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/baguetl_cprj_in_memory/tests/Pspdir/Psdj_paw_pw_std/Al.xml
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/baguetl_cprj_in_memory/tests/Pspdir/As.LDA_PW-JTH_sp.xml
DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 16
mpw = 81 nfft = 2700 nkpt = 16
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 20 nfftf = 6480
================================================================================
P This job should need less than 3.435 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.081 Mbytes ; DEN or POT disk file : 0.051 Mbytes.
================================================================================
DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 16
mpw = 81 nfft = 2700 nkpt = 16
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 20 nfftf = 6480
================================================================================
P This job should need less than 3.435 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.081 Mbytes ; DEN or POT disk file : 0.051 Mbytes.
================================================================================
DATASET 3 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 16
mpw = 81 nfft = 2700 nkpt = 16
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 20 nfftf = 6480
================================================================================
P This job should need less than 3.435 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.081 Mbytes ; DEN or POT disk file : 0.051 Mbytes.
================================================================================
DATASET 4 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 16
mpw = 81 nfft = 2700 nkpt = 16
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 20 nfftf = 6480
================================================================================
P This job should need less than 3.435 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.081 Mbytes ; DEN or POT disk file : 0.051 Mbytes.
================================================================================
DATASET 5 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 16
mpw = 81 nfft = 2700 nkpt = 16
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 20 nfftf = 6480
================================================================================
P This job should need less than 3.435 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.081 Mbytes ; DEN or POT disk file : 0.051 Mbytes.
================================================================================
DATASET 6 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 16
mpw = 81 nfft = 2700 nkpt = 16
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 20 nfftf = 6480
================================================================================
P This job should need less than 3.435 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.081 Mbytes ; DEN or POT disk file : 0.051 Mbytes.
================================================================================
DATASET 7 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 7.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 16
mpw = 81 nfft = 2700 nkpt = 16
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 20 nfftf = 6480
================================================================================
P This job should need less than 3.435 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.081 Mbytes ; DEN or POT disk file : 0.051 Mbytes.
================================================================================
DATASET 8 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 8.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 16
mpw = 81 nfft = 2700 nkpt = 16
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 20 nfftf = 6480
================================================================================
P This job should need less than 3.435 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.081 Mbytes ; DEN or POT disk file : 0.051 Mbytes.
================================================================================
DATASET 9 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 9.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 16
mpw = 81 nfft = 2700 nkpt = 16
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 20 nfftf = 6480
================================================================================
P This job should need less than 3.435 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.081 Mbytes ; DEN or POT disk file : 0.051 Mbytes.
================================================================================
DATASET 10 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 10.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 16
mpw = 81 nfft = 2700 nkpt = 16
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 20 nfftf = 6480
================================================================================
P This job should need less than 3.435 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.081 Mbytes ; DEN or POT disk file : 0.051 Mbytes.
================================================================================
DATASET 11 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 11.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 16
mpw = 81 nfft = 2700 nkpt = 16
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 20 nfftf = 6480
================================================================================
P This job should need less than 3.435 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.081 Mbytes ; DEN or POT disk file : 0.051 Mbytes.
================================================================================
DATASET 12 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 12.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 16
mpw = 81 nfft = 2700 nkpt = 16
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 20 nfftf = 6480
================================================================================
P This job should need less than 3.435 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.081 Mbytes ; DEN or POT disk file : 0.051 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0640000000E+01 1.0640000000E+01 1.0640000000E+01 Bohr
amu 2.69815390E+01 7.49215900E+01
cprj_in_memory1 2
cprj_in_memory2 2
cprj_in_memory3 2
cprj_in_memory4 2
cprj_in_memory5 2
cprj_in_memory6 2
cprj_in_memory7 2
cprj_in_memory8 2
cprj_in_memory9 2
cprj_in_memory10 0
cprj_in_memory11 0
cprj_in_memory12 0
ecut 3.50000000E+00 Hartree
- fftalg 312
fft_count 1
ixc -1012
jdtset 1 2 3 4 5 6 7 8 9 10
11 12
kpt -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 1.92698596E+01
P mkmem 16
natom 2
nband 4
ndtset 12
ngfft 12 15 15
ngfftdg 18 18 20
nkpt 16
nloc_alg1 2
nloc_alg2 3
nloc_alg3 4
nloc_alg4 5
nloc_alg5 6
nloc_alg6 7
nloc_alg7 8
nloc_alg8 9
nloc_alg9 10
nloc_alg10 2
nloc_alg11 3
nloc_alg12 4
nonlop_ylm_count 1
nstep 5
nsym 1
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000
pawecutdg 7.00000000E+00 Hartree
rprim 0.0000000000E+00 4.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 1.0000000000E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 1
tolvrs 1.00000000E-12
typat 1 2
useylm 1
wtk 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4357636023E+00 1.2724806829E+00 1.5258507303E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.7132000000E+00 2.4046400000E+00 2.8834400000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.4000000000E-01 2.5000000000E-01 2.6000000000E-01
znucl 13.00000 33.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
chkinp: Checking input parameters for consistency, jdtset= 7.
chkinp: Checking input parameters for consistency, jdtset= 8.
chkinp: Checking input parameters for consistency, jdtset= 9.
chkinp: Checking input parameters for consistency, jdtset= 10.
chkinp: Checking input parameters for consistency, jdtset= 11.
chkinp: Checking input parameters for consistency, jdtset= 12.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 81, }
cutoff_energies: {ecut: 3.5, pawecutdg: 7.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 4.2560000 5.3200000 G(1)= -0.1146158 0.0916926 0.1146158
R(2)= 5.3200000 0.0000000 5.3200000 G(2)= 0.0962773 -0.1146158 0.0916926
R(3)= 5.3200000 5.3200000 1.0640000 G(3)= 0.0916926 0.1146158 -0.0916926
Unit cell volume ucvol= 2.4693278E+02 bohr^3
Angles (23,13,12)= 5.35523176E+01 5.68578887E+01 5.64848383E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 15
ecut(hartree)= 3.500 => boxcut(ratio)= 2.09700
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 20
ecut(hartree)= 7.000 => boxcut(ratio)= 2.01527
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/baguetl_cprj_in_memory/tests/Pspdir/Psdj_paw_pw_std/Al.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/baguetl_cprj_in_memory/tests/Pspdir/Psdj_paw_pw_std/Al.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/baguetl_cprj_in_memory/tests/Pspdir/Psdj_paw_pw_std/Al.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.90363307
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.46377E-03 BB= 0.60291E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.60786206
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 1771 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/alps_gnu_9.3_openmpi/baguetl_cprj_in_memory/tests/Pspdir/As.LDA_PW-JTH_sp.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/baguetl_cprj_in_memory/tests/Pspdir/As.LDA_PW-JTH_sp.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/baguetl_cprj_in_memory/tests/Pspdir/As.LDA_PW-JTH_sp.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 2.10391912
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.25579E-03 BB= 0.84411E-02
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = 1.80731519
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 1335 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
2.52339172E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 78.000 77.967
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.6200723785683 -8.620E+00 2.858E-02 3.866E-01
ETOT 2 -8.6278721833512 -7.800E-03 5.480E-07 5.167E-02
ETOT 3 -8.6262695014927 1.603E-03 1.775E-05 1.497E-03
ETOT 4 -8.6262704040334 -9.025E-07 1.271E-07 1.618E-04
ETOT 5 -8.6262719451766 -1.541E-06 3.905E-08 6.515E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.94062755E-04 sigma(3 2)= 1.00816481E-05
sigma(2 2)= -7.67360188E-04 sigma(3 1)= 4.42840386E-04
sigma(3 3)= -7.81845457E-04 sigma(2 1)= 3.86582354E-04
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
density residual= 6.515E-06 exceeds tolvrs= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 4.2560000, 5.3200000, ]
- [ 5.3200000, 0.0000000, 5.3200000, ]
- [ 5.3200000, 5.3200000, 1.0640000, ]
lattice_lengths: [ 6.81292, 7.52362, 7.59848, ]
lattice_angles: [ 53.552, 56.858, 56.485, ] # degrees, (23, 13, 12)
lattice_volume: 2.4693278E+02
convergence: {deltae: -1.541E-06, res2: 6.515E-06, residm: 3.905E-08, diffor: null, }
etotal : -8.62627195E+00
entropy : 0.00000000E+00
fermie : 1.33553714E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.94062755E-04, 3.86582354E-04, 4.42840386E-04, ]
- [ 3.86582354E-04, -7.67360188E-04, 1.00816481E-05, ]
- [ 4.42840386E-04, 1.00816481E-05, -7.81845457E-04, ]
pressure_GPa: 2.2000E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 2.4000E-01, 2.5000E-01, 2.6000E-01, As]
cartesian_forces: # hartree/bohr
- [ -7.57126201E-03, 2.42525604E-02, 3.08945103E-02, ]
- [ 7.57126201E-03, -2.42525604E-02, -3.08945103E-02, ]
force_length_stats: {min: 3.99997682E-02, max: 3.99997682E-02, mean: 3.99997682E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.90363 0.86441329
2 2.10392 3.02374037
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.436525435719459
Compensation charge over fine fft grid = -0.436767130344824
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.36118 -0.02425 -0.00005 -0.00005 0.00003 0.00176 0.00262 -0.00025
-0.02425 49.95395 0.00069 0.00091 -0.00020 -0.04852 -0.07011 0.00879
-0.00005 0.00069 0.07882 -0.00000 -0.00003 -0.11821 0.00005 0.00035
-0.00005 0.00091 -0.00000 0.07883 -0.00003 0.00005 -0.11824 0.00038
0.00003 -0.00020 -0.00003 -0.00003 0.07882 0.00035 0.00038 -0.11834
0.00176 -0.04852 -0.11821 0.00005 0.00035 36.12838 -0.00659 -0.02064
0.00262 -0.07011 0.00005 -0.11824 0.00038 -0.00659 36.12659 -0.02581
-0.00025 0.00879 0.00035 0.00038 -0.11834 -0.02064 -0.02581 36.15276
Atom # 2
-0.01765 -0.01901 0.00005 0.00004 -0.00003 0.00018 0.00016 -0.00010
-0.01901 -1.41238 0.00048 0.00042 -0.00028 0.00183 0.00163 -0.00105
0.00005 0.00048 -0.08063 0.00000 -0.00000 -0.26823 0.00002 -0.00001
0.00004 0.00042 0.00000 -0.08063 -0.00001 0.00002 -0.26820 -0.00003
-0.00003 -0.00028 -0.00000 -0.00001 -0.08061 -0.00001 -0.00003 -0.26813
0.00018 0.00183 -0.26823 0.00002 -0.00001 -0.98053 0.00007 -0.00001
0.00016 0.00163 0.00002 -0.26820 -0.00003 0.00007 -0.98045 -0.00008
-0.00010 -0.00105 -0.00001 -0.00003 -0.26813 -0.00001 -0.00008 -0.98015
Augmentation waves occupancies Rhoij:
Atom # 1
1.31450 0.00100 -0.06419 -0.09028 0.01410 0.00018 0.00025 -0.00001
0.00100 0.00000 0.00005 0.00006 -0.00004 -0.00000 -0.00000 0.00000
-0.06419 0.00005 0.99160 -0.02576 -0.08490 -0.00086 0.00003 0.00015
-0.09028 0.00006 -0.02576 0.98610 -0.10382 0.00003 -0.00085 0.00019
0.01410 -0.00004 -0.08490 -0.10382 1.08353 0.00012 0.00016 -0.00102
0.00018 -0.00000 -0.00086 0.00003 0.00012 0.00000 -0.00000 -0.00000
0.00025 -0.00000 0.00003 -0.00085 0.00016 -0.00000 0.00000 -0.00000
-0.00001 0.00000 0.00015 0.00019 -0.00102 -0.00000 -0.00000 0.00000
Atom # 2
1.53951 0.01075 0.04263 0.05903 -0.00489 -0.00534 -0.00778 -0.00013
0.01075 0.00037 -0.00282 -0.00419 0.00020 0.00015 0.00022 -0.00002
0.04263 -0.00282 2.09180 -0.02357 -0.08552 -0.11257 0.00278 0.00389
0.05903 -0.00419 -0.02357 2.07995 -0.09629 0.00270 -0.11114 0.00526
-0.00489 0.00020 -0.08552 -0.09629 2.11633 0.00356 0.00470 -0.12172
-0.00534 0.00015 -0.11257 0.00270 0.00356 0.00660 -0.00024 -0.00022
-0.00778 0.00022 0.00278 -0.11114 0.00470 -0.00024 0.00646 -0.00029
-0.00013 -0.00002 0.00389 0.00526 -0.12172 -0.00022 -0.00029 0.00750
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.100E-09; max= 39.048E-09
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.240000000000 0.250000000000 0.260000000000
rms dE/dt= 1.8420E-01; max dE/dt= 2.6711E-01; dE/dt below (all hartree)
1 -0.268041626409 -0.124456471402 -0.121788971239
2 0.267113757001 0.123702890433 0.121443561061
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.43576360234639 1.27248068286386 1.52585073033675
cartesian forces (hartree/bohr) at end:
1 -0.00757126201333 0.02425256035630 0.03089451030611
2 0.00757126201333 -0.02425256035630 -0.03089451030611
frms,max,avg= 2.3093877E-02 3.0894510E-02 -1.062E-06 1.915E-05 7.189E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.38932991369445 1.24711669121481 1.58865946125345
2 0.38932991369445 -1.24711669121481 -1.58865946125345
frms,max,avg= 1.1875348E+00 1.5886595E+00 -5.462E-05 9.846E-04 3.697E-03 e/A
length scales= 10.640000000000 10.640000000000 10.640000000000 bohr
= 5.630445499398 5.630445499398 5.630445499398 angstroms
prteigrs : about to open file t71o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.13355 Average Vxc (hartree)= -0.37456
Eigenvalues (hartree) for nkpt= 16 k points:
kpt# 1, nband= 4, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.27307 -0.07499 0.00423 0.03536
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.37023101909699E+00
hartree : 6.89097799661602E-01
xc : -7.57798891727731E+00
Ewald energy : -9.02427477561960E+00
psp_core : 1.02189418686274E+00
local_psp : -1.55517501123563E+00
spherical_terms : 4.45248176165966E+00
total_energy : -8.62373393685154E+00
total_energy_eV : -2.34663734462176E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.08501548145428E-01
Ewald energy : -9.02427477561960E+00
psp_core : 1.02189418686274E+00
xc_dc : -4.24791262757735E+00
spherical_terms : 4.13252281930306E+00
total_energy_dc : -8.62627194517657E+00
total_energy_dc_eV : -2.34732797180949E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.94062755E-04 sigma(3 2)= 1.00816481E-05
sigma(2 2)= -7.67360188E-04 sigma(3 1)= 4.42840386E-04
sigma(3 3)= -7.81845457E-04 sigma(2 1)= 3.86582354E-04
-Cartesian components of stress tensor (GPa) [Pressure= 2.2000E+01 GPa]
- sigma(1 1)= -2.04200278E+01 sigma(3 2)= 2.96612279E-01
- sigma(2 2)= -2.25765124E+01 sigma(3 1)= 1.30288118E+01
- sigma(3 3)= -2.30026836E+01 sigma(2 1)= 1.13736436E+01
--- NONLOP YLM COUNTERS -----------------------------------------------------
Number of Calls in nonlop_ylm : NC = 2
total Number of Bands : NB = 64
| total count (TC) | TC/NC | TC/NC/NB
-----------------------------------------------------------------------------
opernla_ylm | 1152 | 576 | 9.0
opernla_ylm_mv(dgemv)| 4022 | 2011 | 31.4
opernlb_ylm_mv(dgemv)| 3254 | 1627 | 25.4
-----------------------------------------------------------------------------
--- FFT COUNTERS ------------------------------------------------------------
total Number of Bands : NB = 64
| total count (TC) | TC/NB
-----------------------------------------------------------------------------
fourdp | 45 |
fourwf | 4470 | 69.8
-----------------------------------------------------------------------------
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 81, }
cutoff_energies: {ecut: 3.5, pawecutdg: 7.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 4.2560000 5.3200000 G(1)= -0.1146158 0.0916926 0.1146158
R(2)= 5.3200000 0.0000000 5.3200000 G(2)= 0.0962773 -0.1146158 0.0916926
R(3)= 5.3200000 5.3200000 1.0640000 G(3)= 0.0916926 0.1146158 -0.0916926
Unit cell volume ucvol= 2.4693278E+02 bohr^3
Angles (23,13,12)= 5.35523176E+01 5.68578887E+01 5.64848383E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 15
ecut(hartree)= 3.500 => boxcut(ratio)= 2.09700
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 20
ecut(hartree)= 7.000 => boxcut(ratio)= 2.01527
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 78.000 77.967
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.6200723785683 -8.620E+00 2.858E-02 3.866E-01
ETOT 2 -8.6278721833515 -7.800E-03 5.480E-07 5.167E-02
ETOT 3 -8.6262695014927 1.603E-03 1.775E-05 1.497E-03
ETOT 4 -8.6262704040335 -9.025E-07 1.271E-07 1.618E-04
ETOT 5 -8.6262719451765 -1.541E-06 3.905E-08 6.515E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.94062755E-04 sigma(3 2)= 1.00816481E-05
sigma(2 2)= -7.67360188E-04 sigma(3 1)= 4.42840386E-04
sigma(3 3)= -7.81845457E-04 sigma(2 1)= 3.86582354E-04
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
density residual= 6.515E-06 exceeds tolvrs= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 4.2560000, 5.3200000, ]
- [ 5.3200000, 0.0000000, 5.3200000, ]
- [ 5.3200000, 5.3200000, 1.0640000, ]
lattice_lengths: [ 6.81292, 7.52362, 7.59848, ]
lattice_angles: [ 53.552, 56.858, 56.485, ] # degrees, (23, 13, 12)
lattice_volume: 2.4693278E+02
convergence: {deltae: -1.541E-06, res2: 6.515E-06, residm: 3.905E-08, diffor: null, }
etotal : -8.62627195E+00
entropy : 0.00000000E+00
fermie : 1.33553714E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.94062755E-04, 3.86582354E-04, 4.42840386E-04, ]
- [ 3.86582354E-04, -7.67360188E-04, 1.00816481E-05, ]
- [ 4.42840386E-04, 1.00816481E-05, -7.81845457E-04, ]
pressure_GPa: 2.2000E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 2.4000E-01, 2.5000E-01, 2.6000E-01, As]
cartesian_forces: # hartree/bohr
- [ -7.57126201E-03, 2.42525604E-02, 3.08945103E-02, ]
- [ 7.57126201E-03, -2.42525604E-02, -3.08945103E-02, ]
force_length_stats: {min: 3.99997682E-02, max: 3.99997682E-02, mean: 3.99997682E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.90363 0.86441329
2 2.10392 3.02374037
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.436525435719450
Compensation charge over fine fft grid = -0.436767130344297
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.36118 -0.02425 -0.00005 -0.00005 0.00003 0.00176 0.00262 -0.00025
-0.02425 49.95395 0.00069 0.00091 -0.00020 -0.04852 -0.07011 0.00879
-0.00005 0.00069 0.07882 -0.00000 -0.00003 -0.11821 0.00005 0.00035
-0.00005 0.00091 -0.00000 0.07883 -0.00003 0.00005 -0.11824 0.00038
0.00003 -0.00020 -0.00003 -0.00003 0.07882 0.00035 0.00038 -0.11834
0.00176 -0.04852 -0.11821 0.00005 0.00035 36.12838 -0.00659 -0.02064
0.00262 -0.07011 0.00005 -0.11824 0.00038 -0.00659 36.12659 -0.02581
-0.00025 0.00879 0.00035 0.00038 -0.11834 -0.02064 -0.02581 36.15276
Atom # 2
-0.01765 -0.01901 0.00005 0.00004 -0.00003 0.00018 0.00016 -0.00010
-0.01901 -1.41238 0.00048 0.00042 -0.00028 0.00183 0.00163 -0.00105
0.00005 0.00048 -0.08063 0.00000 -0.00000 -0.26823 0.00002 -0.00001
0.00004 0.00042 0.00000 -0.08063 -0.00001 0.00002 -0.26820 -0.00003
-0.00003 -0.00028 -0.00000 -0.00001 -0.08061 -0.00001 -0.00003 -0.26813
0.00018 0.00183 -0.26823 0.00002 -0.00001 -0.98053 0.00007 -0.00001
0.00016 0.00163 0.00002 -0.26820 -0.00003 0.00007 -0.98045 -0.00008
-0.00010 -0.00105 -0.00001 -0.00003 -0.26813 -0.00001 -0.00008 -0.98015
Augmentation waves occupancies Rhoij:
Atom # 1
1.31450 0.00100 -0.06419 -0.09028 0.01410 0.00018 0.00025 -0.00001
0.00100 0.00000 0.00005 0.00006 -0.00004 -0.00000 -0.00000 0.00000
-0.06419 0.00005 0.99160 -0.02576 -0.08490 -0.00086 0.00003 0.00015
-0.09028 0.00006 -0.02576 0.98610 -0.10382 0.00003 -0.00085 0.00019
0.01410 -0.00004 -0.08490 -0.10382 1.08353 0.00012 0.00016 -0.00102
0.00018 -0.00000 -0.00086 0.00003 0.00012 0.00000 -0.00000 -0.00000
0.00025 -0.00000 0.00003 -0.00085 0.00016 -0.00000 0.00000 -0.00000
-0.00001 0.00000 0.00015 0.00019 -0.00102 -0.00000 -0.00000 0.00000
Atom # 2
1.53951 0.01075 0.04263 0.05903 -0.00489 -0.00534 -0.00778 -0.00013
0.01075 0.00037 -0.00282 -0.00419 0.00020 0.00015 0.00022 -0.00002
0.04263 -0.00282 2.09180 -0.02357 -0.08552 -0.11257 0.00278 0.00389
0.05903 -0.00419 -0.02357 2.07995 -0.09629 0.00270 -0.11114 0.00526
-0.00489 0.00020 -0.08552 -0.09629 2.11633 0.00356 0.00470 -0.12172
-0.00534 0.00015 -0.11257 0.00270 0.00356 0.00660 -0.00024 -0.00022
-0.00778 0.00022 0.00278 -0.11114 0.00470 -0.00024 0.00646 -0.00029
-0.00013 -0.00002 0.00389 0.00526 -0.12172 -0.00022 -0.00029 0.00750
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.100E-09; max= 39.048E-09
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.240000000000 0.250000000000 0.260000000000
rms dE/dt= 1.8420E-01; max dE/dt= 2.6711E-01; dE/dt below (all hartree)
1 -0.268041626405 -0.124456471400 -0.121788971237
2 0.267113756996 0.123702890430 0.121443561059
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.43576360234639 1.27248068286386 1.52585073033675
cartesian forces (hartree/bohr) at end:
1 -0.00757126201333 0.02425256035597 0.03089451030558
2 0.00757126201333 -0.02425256035597 -0.03089451030558
frms,max,avg= 2.3093877E-02 3.0894510E-02 -1.062E-06 1.915E-05 7.189E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.38932991369419 1.24711669119807 1.58865946122654
2 0.38932991369419 -1.24711669119807 -1.58865946122654
frms,max,avg= 1.1875348E+00 1.5886595E+00 -5.462E-05 9.846E-04 3.697E-03 e/A
length scales= 10.640000000000 10.640000000000 10.640000000000 bohr
= 5.630445499398 5.630445499398 5.630445499398 angstroms
prteigrs : about to open file t71o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.13355 Average Vxc (hartree)= -0.37456
Eigenvalues (hartree) for nkpt= 16 k points:
kpt# 1, nband= 4, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.27307 -0.07499 0.00423 0.03536
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 3.37023101909598E+00
hartree : 6.89097799661485E-01
xc : -7.57798891727718E+00
Ewald energy : -9.02427477561960E+00
psp_core : 1.02189418686274E+00
local_psp : -1.55517501123586E+00
spherical_terms : 4.45248176166130E+00
total_energy : -8.62373393685113E+00
total_energy_eV : -2.34663734462165E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.08501548149183E-01
Ewald energy : -9.02427477561960E+00
psp_core : 1.02189418686274E+00
xc_dc : -4.24791262757721E+00
spherical_terms : 4.13252281930680E+00
total_energy_dc : -8.62627194517645E+00
total_energy_dc_eV : -2.34732797180945E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.94062755E-04 sigma(3 2)= 1.00816481E-05
sigma(2 2)= -7.67360188E-04 sigma(3 1)= 4.42840386E-04
sigma(3 3)= -7.81845457E-04 sigma(2 1)= 3.86582354E-04
-Cartesian components of stress tensor (GPa) [Pressure= 2.2000E+01 GPa]
- sigma(1 1)= -2.04200278E+01 sigma(3 2)= 2.96612279E-01
- sigma(2 2)= -2.25765124E+01 sigma(3 1)= 1.30288118E+01
- sigma(3 3)= -2.30026836E+01 sigma(2 1)= 1.13736436E+01
--- NONLOP YLM COUNTERS -----------------------------------------------------
Number of Calls in nonlop_ylm : NC = 2
total Number of Bands : NB = 64
| total count (TC) | TC/NC | TC/NC/NB
-----------------------------------------------------------------------------
opernla_ylm | 1152 | 576 | 9.0
opernla_ylm_mv | 4022 | 2011 | 31.4
opernlb_ylm_mv | 3254 | 1627 | 25.4
-----------------------------------------------------------------------------
--- FFT COUNTERS ------------------------------------------------------------
total Number of Bands : NB = 64
| total count (TC) | TC/NB
-----------------------------------------------------------------------------
fourdp | 45 |
fourwf | 4470 | 69.8
-----------------------------------------------------------------------------
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 81, }
cutoff_energies: {ecut: 3.5, pawecutdg: 7.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 4.2560000 5.3200000 G(1)= -0.1146158 0.0916926 0.1146158
R(2)= 5.3200000 0.0000000 5.3200000 G(2)= 0.0962773 -0.1146158 0.0916926
R(3)= 5.3200000 5.3200000 1.0640000 G(3)= 0.0916926 0.1146158 -0.0916926
Unit cell volume ucvol= 2.4693278E+02 bohr^3
Angles (23,13,12)= 5.35523176E+01 5.68578887E+01 5.64848383E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 15
ecut(hartree)= 3.500 => boxcut(ratio)= 2.09700
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 20
ecut(hartree)= 7.000 => boxcut(ratio)= 2.01527
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 78.000 77.967
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.6200723785683 -8.620E+00 2.858E-02 3.866E-01
ETOT 2 -8.6278721833515 -7.800E-03 5.480E-07 5.167E-02
ETOT 3 -8.6262695014928 1.603E-03 1.775E-05 1.497E-03
ETOT 4 -8.6262704040334 -9.025E-07 1.271E-07 1.618E-04
ETOT 5 -8.6262719451766 -1.541E-06 3.905E-08 6.515E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.94062755E-04 sigma(3 2)= 1.00816481E-05
sigma(2 2)= -7.67360188E-04 sigma(3 1)= 4.42840386E-04
sigma(3 3)= -7.81845457E-04 sigma(2 1)= 3.86582354E-04
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
density residual= 6.515E-06 exceeds tolvrs= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 4.2560000, 5.3200000, ]
- [ 5.3200000, 0.0000000, 5.3200000, ]
- [ 5.3200000, 5.3200000, 1.0640000, ]
lattice_lengths: [ 6.81292, 7.52362, 7.59848, ]
lattice_angles: [ 53.552, 56.858, 56.485, ] # degrees, (23, 13, 12)
lattice_volume: 2.4693278E+02
convergence: {deltae: -1.541E-06, res2: 6.515E-06, residm: 3.905E-08, diffor: null, }
etotal : -8.62627195E+00
entropy : 0.00000000E+00
fermie : 1.33553714E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.94062755E-04, 3.86582354E-04, 4.42840386E-04, ]
- [ 3.86582354E-04, -7.67360188E-04, 1.00816481E-05, ]
- [ 4.42840386E-04, 1.00816481E-05, -7.81845457E-04, ]
pressure_GPa: 2.2000E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 2.4000E-01, 2.5000E-01, 2.6000E-01, As]
cartesian_forces: # hartree/bohr
- [ -7.57126201E-03, 2.42525604E-02, 3.08945103E-02, ]
- [ 7.57126201E-03, -2.42525604E-02, -3.08945103E-02, ]
force_length_stats: {min: 3.99997682E-02, max: 3.99997682E-02, mean: 3.99997682E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.90363 0.86441329
2 2.10392 3.02374037
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.436525435718861
Compensation charge over fine fft grid = -0.436767130345326
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.36118 -0.02425 -0.00005 -0.00005 0.00003 0.00176 0.00262 -0.00025
-0.02425 49.95395 0.00069 0.00091 -0.00020 -0.04852 -0.07011 0.00879
-0.00005 0.00069 0.07882 -0.00000 -0.00003 -0.11821 0.00005 0.00035
-0.00005 0.00091 -0.00000 0.07883 -0.00003 0.00005 -0.11824 0.00038
0.00003 -0.00020 -0.00003 -0.00003 0.07882 0.00035 0.00038 -0.11834
0.00176 -0.04852 -0.11821 0.00005 0.00035 36.12838 -0.00659 -0.02064
0.00262 -0.07011 0.00005 -0.11824 0.00038 -0.00659 36.12659 -0.02581
-0.00025 0.00879 0.00035 0.00038 -0.11834 -0.02064 -0.02581 36.15276
Atom # 2
-0.01765 -0.01901 0.00005 0.00004 -0.00003 0.00018 0.00016 -0.00010
-0.01901 -1.41238 0.00048 0.00042 -0.00028 0.00183 0.00163 -0.00105
0.00005 0.00048 -0.08063 0.00000 -0.00000 -0.26823 0.00002 -0.00001
0.00004 0.00042 0.00000 -0.08063 -0.00001 0.00002 -0.26820 -0.00003
-0.00003 -0.00028 -0.00000 -0.00001 -0.08061 -0.00001 -0.00003 -0.26813
0.00018 0.00183 -0.26823 0.00002 -0.00001 -0.98053 0.00007 -0.00001
0.00016 0.00163 0.00002 -0.26820 -0.00003 0.00007 -0.98045 -0.00008
-0.00010 -0.00105 -0.00001 -0.00003 -0.26813 -0.00001 -0.00008 -0.98015
Augmentation waves occupancies Rhoij:
Atom # 1
1.31450 0.00100 -0.06419 -0.09028 0.01410 0.00018 0.00025 -0.00001
0.00100 0.00000 0.00005 0.00006 -0.00004 -0.00000 -0.00000 0.00000
-0.06419 0.00005 0.99160 -0.02576 -0.08490 -0.00086 0.00003 0.00015
-0.09028 0.00006 -0.02576 0.98610 -0.10382 0.00003 -0.00085 0.00019
0.01410 -0.00004 -0.08490 -0.10382 1.08353 0.00012 0.00016 -0.00102
0.00018 -0.00000 -0.00086 0.00003 0.00012 0.00000 -0.00000 -0.00000
0.00025 -0.00000 0.00003 -0.00085 0.00016 -0.00000 0.00000 -0.00000
-0.00001 0.00000 0.00015 0.00019 -0.00102 -0.00000 -0.00000 0.00000
Atom # 2
1.53951 0.01075 0.04263 0.05903 -0.00489 -0.00534 -0.00778 -0.00013
0.01075 0.00037 -0.00282 -0.00419 0.00020 0.00015 0.00022 -0.00002
0.04263 -0.00282 2.09180 -0.02357 -0.08552 -0.11257 0.00278 0.00389
0.05903 -0.00419 -0.02357 2.07995 -0.09629 0.00270 -0.11114 0.00526
-0.00489 0.00020 -0.08552 -0.09629 2.11633 0.00356 0.00470 -0.12172
-0.00534 0.00015 -0.11257 0.00270 0.00356 0.00660 -0.00024 -0.00022
-0.00778 0.00022 0.00278 -0.11114 0.00470 -0.00024 0.00646 -0.00029
-0.00013 -0.00002 0.00389 0.00526 -0.12172 -0.00022 -0.00029 0.00750
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.100E-09; max= 39.048E-09
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.240000000000 0.250000000000 0.260000000000
rms dE/dt= 1.8420E-01; max dE/dt= 2.6711E-01; dE/dt below (all hartree)
1 -0.268041626408 -0.124456471402 -0.121788971239
2 0.267113757000 0.123702890433 0.121443561062
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.43576360234639 1.27248068286386 1.52585073033675
cartesian forces (hartree/bohr) at end:
1 -0.00757126201327 0.02425256035627 0.03089451030600
2 0.00757126201327 -0.02425256035627 -0.03089451030600
frms,max,avg= 2.3093877E-02 3.0894510E-02 -1.062E-06 1.915E-05 7.189E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.38932991369106 1.24711669121336 1.58865946124774
2 0.38932991369106 -1.24711669121336 -1.58865946124774
frms,max,avg= 1.1875348E+00 1.5886595E+00 -5.462E-05 9.846E-04 3.697E-03 e/A
length scales= 10.640000000000 10.640000000000 10.640000000000 bohr
= 5.630445499398 5.630445499398 5.630445499398 angstroms
prteigrs : about to open file t71o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.13355 Average Vxc (hartree)= -0.37456
Eigenvalues (hartree) for nkpt= 16 k points:
kpt# 1, nband= 4, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.27307 -0.07499 0.00423 0.03536
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 3.37023101909999E+00
hartree : 6.89097799660195E-01
xc : -7.57798891727614E+00
Ewald energy : -9.02427477561960E+00
psp_core : 1.02189418686274E+00
local_psp : -1.55517501123645E+00
spherical_terms : 4.45248176166612E+00
total_energy : -8.62373393684314E+00
total_energy_eV : -2.34663734461948E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.08501548150981E-01
Ewald energy : -9.02427477561960E+00
psp_core : 1.02189418686274E+00
xc_dc : -4.24791262757602E+00
spherical_terms : 4.13252281930727E+00
total_energy_dc : -8.62627194517660E+00
total_energy_dc_eV : -2.34732797180949E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.94062755E-04 sigma(3 2)= 1.00816481E-05
sigma(2 2)= -7.67360188E-04 sigma(3 1)= 4.42840386E-04
sigma(3 3)= -7.81845457E-04 sigma(2 1)= 3.86582354E-04
-Cartesian components of stress tensor (GPa) [Pressure= 2.2000E+01 GPa]
- sigma(1 1)= -2.04200278E+01 sigma(3 2)= 2.96612279E-01
- sigma(2 2)= -2.25765124E+01 sigma(3 1)= 1.30288118E+01
- sigma(3 3)= -2.30026836E+01 sigma(2 1)= 1.13736436E+01
--- NONLOP YLM COUNTERS -----------------------------------------------------
Number of Calls in nonlop_ylm : NC = 2
total Number of Bands : NB = 64
| total count (TC) | TC/NC | TC/NC/NB
-----------------------------------------------------------------------------
opernla_ylm | 5174 | 2587 | 40.4
opernlb_ylm | 3254 | 1627 | 25.4
-----------------------------------------------------------------------------
--- FFT COUNTERS ------------------------------------------------------------
total Number of Bands : NB = 64
| total count (TC) | TC/NB
-----------------------------------------------------------------------------
fourdp | 45 |
fourwf | 4470 | 69.8
-----------------------------------------------------------------------------
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 81, }
cutoff_energies: {ecut: 3.5, pawecutdg: 7.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 4.2560000 5.3200000 G(1)= -0.1146158 0.0916926 0.1146158
R(2)= 5.3200000 0.0000000 5.3200000 G(2)= 0.0962773 -0.1146158 0.0916926
R(3)= 5.3200000 5.3200000 1.0640000 G(3)= 0.0916926 0.1146158 -0.0916926
Unit cell volume ucvol= 2.4693278E+02 bohr^3
Angles (23,13,12)= 5.35523176E+01 5.68578887E+01 5.64848383E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 15
ecut(hartree)= 3.500 => boxcut(ratio)= 2.09700
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 20
ecut(hartree)= 7.000 => boxcut(ratio)= 2.01527
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 78.000 77.967
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.6200723785683 -8.620E+00 2.858E-02 3.866E-01
ETOT 2 -8.6278721833516 -7.800E-03 5.480E-07 5.167E-02
ETOT 3 -8.6262695014928 1.603E-03 1.775E-05 1.497E-03
ETOT 4 -8.6262704040334 -9.025E-07 1.271E-07 1.618E-04
ETOT 5 -8.6262719451765 -1.541E-06 3.905E-08 6.515E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.94062755E-04 sigma(3 2)= 1.00816481E-05
sigma(2 2)= -7.67360188E-04 sigma(3 1)= 4.42840386E-04
sigma(3 3)= -7.81845457E-04 sigma(2 1)= 3.86582354E-04
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
density residual= 6.515E-06 exceeds tolvrs= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 4.2560000, 5.3200000, ]
- [ 5.3200000, 0.0000000, 5.3200000, ]
- [ 5.3200000, 5.3200000, 1.0640000, ]
lattice_lengths: [ 6.81292, 7.52362, 7.59848, ]
lattice_angles: [ 53.552, 56.858, 56.485, ] # degrees, (23, 13, 12)
lattice_volume: 2.4693278E+02
convergence: {deltae: -1.541E-06, res2: 6.515E-06, residm: 3.905E-08, diffor: null, }
etotal : -8.62627195E+00
entropy : 0.00000000E+00
fermie : 1.33553714E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.94062755E-04, 3.86582354E-04, 4.42840386E-04, ]
- [ 3.86582354E-04, -7.67360188E-04, 1.00816481E-05, ]
- [ 4.42840386E-04, 1.00816481E-05, -7.81845457E-04, ]
pressure_GPa: 2.2000E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 2.4000E-01, 2.5000E-01, 2.6000E-01, As]
cartesian_forces: # hartree/bohr
- [ -7.57126201E-03, 2.42525604E-02, 3.08945103E-02, ]
- [ 7.57126201E-03, -2.42525604E-02, -3.08945103E-02, ]
force_length_stats: {min: 3.99997682E-02, max: 3.99997682E-02, mean: 3.99997682E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.90363 0.86441329
2 2.10392 3.02374037
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.436525435719167
Compensation charge over fine fft grid = -0.436767130345035
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.36118 -0.02425 -0.00005 -0.00005 0.00003 0.00176 0.00262 -0.00025
-0.02425 49.95395 0.00069 0.00091 -0.00020 -0.04852 -0.07011 0.00879
-0.00005 0.00069 0.07882 -0.00000 -0.00003 -0.11821 0.00005 0.00035
-0.00005 0.00091 -0.00000 0.07883 -0.00003 0.00005 -0.11824 0.00038
0.00003 -0.00020 -0.00003 -0.00003 0.07882 0.00035 0.00038 -0.11834
0.00176 -0.04852 -0.11821 0.00005 0.00035 36.12838 -0.00659 -0.02064
0.00262 -0.07011 0.00005 -0.11824 0.00038 -0.00659 36.12659 -0.02581
-0.00025 0.00879 0.00035 0.00038 -0.11834 -0.02064 -0.02581 36.15276
Atom # 2
-0.01765 -0.01901 0.00005 0.00004 -0.00003 0.00018 0.00016 -0.00010
-0.01901 -1.41238 0.00048 0.00042 -0.00028 0.00183 0.00163 -0.00105
0.00005 0.00048 -0.08063 0.00000 -0.00000 -0.26823 0.00002 -0.00001
0.00004 0.00042 0.00000 -0.08063 -0.00001 0.00002 -0.26820 -0.00003
-0.00003 -0.00028 -0.00000 -0.00001 -0.08061 -0.00001 -0.00003 -0.26813
0.00018 0.00183 -0.26823 0.00002 -0.00001 -0.98053 0.00007 -0.00001
0.00016 0.00163 0.00002 -0.26820 -0.00003 0.00007 -0.98045 -0.00008
-0.00010 -0.00105 -0.00001 -0.00003 -0.26813 -0.00001 -0.00008 -0.98015
Augmentation waves occupancies Rhoij:
Atom # 1
1.31450 0.00100 -0.06419 -0.09028 0.01410 0.00018 0.00025 -0.00001
0.00100 0.00000 0.00005 0.00006 -0.00004 -0.00000 -0.00000 0.00000
-0.06419 0.00005 0.99160 -0.02576 -0.08490 -0.00086 0.00003 0.00015
-0.09028 0.00006 -0.02576 0.98610 -0.10382 0.00003 -0.00085 0.00019
0.01410 -0.00004 -0.08490 -0.10382 1.08353 0.00012 0.00016 -0.00102
0.00018 -0.00000 -0.00086 0.00003 0.00012 0.00000 -0.00000 -0.00000
0.00025 -0.00000 0.00003 -0.00085 0.00016 -0.00000 0.00000 -0.00000
-0.00001 0.00000 0.00015 0.00019 -0.00102 -0.00000 -0.00000 0.00000
Atom # 2
1.53951 0.01075 0.04263 0.05903 -0.00489 -0.00534 -0.00778 -0.00013
0.01075 0.00037 -0.00282 -0.00419 0.00020 0.00015 0.00022 -0.00002
0.04263 -0.00282 2.09180 -0.02357 -0.08552 -0.11257 0.00278 0.00389
0.05903 -0.00419 -0.02357 2.07995 -0.09629 0.00270 -0.11114 0.00526
-0.00489 0.00020 -0.08552 -0.09629 2.11633 0.00356 0.00470 -0.12172
-0.00534 0.00015 -0.11257 0.00270 0.00356 0.00660 -0.00024 -0.00022
-0.00778 0.00022 0.00278 -0.11114 0.00470 -0.00024 0.00646 -0.00029
-0.00013 -0.00002 0.00389 0.00526 -0.12172 -0.00022 -0.00029 0.00750
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.100E-09; max= 39.048E-09
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.240000000000 0.250000000000 0.260000000000
rms dE/dt= 1.8420E-01; max dE/dt= 2.6711E-01; dE/dt below (all hartree)
1 -0.268041626409 -0.124456471402 -0.121788971239
2 0.267113757001 0.123702890433 0.121443561061
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.43576360234639 1.27248068286386 1.52585073033675
cartesian forces (hartree/bohr) at end:
1 -0.00757126201333 0.02425256035629 0.03089451030606
2 0.00757126201333 -0.02425256035629 -0.03089451030606
frms,max,avg= 2.3093877E-02 3.0894510E-02 -1.062E-06 1.915E-05 7.189E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.38932991369438 1.24711669121458 1.58865946125094
2 0.38932991369438 -1.24711669121458 -1.58865946125094
frms,max,avg= 1.1875348E+00 1.5886595E+00 -5.462E-05 9.846E-04 3.697E-03 e/A
length scales= 10.640000000000 10.640000000000 10.640000000000 bohr
= 5.630445499398 5.630445499398 5.630445499398 angstroms
prteigrs : about to open file t71o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.13355 Average Vxc (hartree)= -0.37456
Eigenvalues (hartree) for nkpt= 16 k points:
kpt# 1, nband= 4, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.27307 -0.07499 0.00423 0.03536
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 3.37023101909732E+00
hartree : 6.89097799661735E-01
xc : -7.57798891727714E+00
Ewald energy : -9.02427477561960E+00
psp_core : 1.02189418686274E+00
local_psp : -1.55517501123570E+00
spherical_terms : 4.45248176165923E+00
total_energy : -8.62373393685142E+00
total_energy_eV : -2.34663734462173E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.08501548146308E-01
Ewald energy : -9.02427477561960E+00
psp_core : 1.02189418686274E+00
xc_dc : -4.24791262757748E+00
spherical_terms : 4.13252281930415E+00
total_energy_dc : -8.62627194517650E+00
total_energy_dc_eV : -2.34732797180947E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.94062755E-04 sigma(3 2)= 1.00816481E-05
sigma(2 2)= -7.67360188E-04 sigma(3 1)= 4.42840386E-04
sigma(3 3)= -7.81845457E-04 sigma(2 1)= 3.86582354E-04
-Cartesian components of stress tensor (GPa) [Pressure= 2.2000E+01 GPa]
- sigma(1 1)= -2.04200278E+01 sigma(3 2)= 2.96612279E-01
- sigma(2 2)= -2.25765124E+01 sigma(3 1)= 1.30288118E+01
- sigma(3 3)= -2.30026836E+01 sigma(2 1)= 1.13736436E+01
--- NONLOP YLM COUNTERS -----------------------------------------------------
Number of Calls in nonlop_ylm : NC = 2
total Number of Bands : NB = 64
| total count (TC) | TC/NC | TC/NC/NB
-----------------------------------------------------------------------------
opernla_ylm | 1152 | 576 | 9.0
opernla_ylm_mv(dgemv)| 4022 | 2011 | 31.4
opernlb_ylm_mv | 3254 | 1627 | 25.4
-----------------------------------------------------------------------------
--- FFT COUNTERS ------------------------------------------------------------
total Number of Bands : NB = 64
| total count (TC) | TC/NB
-----------------------------------------------------------------------------
fourdp | 45 |
fourwf | 4470 | 69.8
-----------------------------------------------------------------------------
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 81, }
cutoff_energies: {ecut: 3.5, pawecutdg: 7.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 4.2560000 5.3200000 G(1)= -0.1146158 0.0916926 0.1146158
R(2)= 5.3200000 0.0000000 5.3200000 G(2)= 0.0962773 -0.1146158 0.0916926
R(3)= 5.3200000 5.3200000 1.0640000 G(3)= 0.0916926 0.1146158 -0.0916926
Unit cell volume ucvol= 2.4693278E+02 bohr^3
Angles (23,13,12)= 5.35523176E+01 5.68578887E+01 5.64848383E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 15
ecut(hartree)= 3.500 => boxcut(ratio)= 2.09700
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 20
ecut(hartree)= 7.000 => boxcut(ratio)= 2.01527
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 78.000 77.967
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.6200723785683 -8.620E+00 2.858E-02 3.866E-01
ETOT 2 -8.6278721833514 -7.800E-03 5.480E-07 5.167E-02
ETOT 3 -8.6262695014927 1.603E-03 1.775E-05 1.497E-03
ETOT 4 -8.6262704040335 -9.025E-07 1.271E-07 1.618E-04
ETOT 5 -8.6262719451766 -1.541E-06 3.905E-08 6.515E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.94062755E-04 sigma(3 2)= 1.00816481E-05
sigma(2 2)= -7.67360188E-04 sigma(3 1)= 4.42840386E-04
sigma(3 3)= -7.81845457E-04 sigma(2 1)= 3.86582354E-04
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
density residual= 6.515E-06 exceeds tolvrs= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 4.2560000, 5.3200000, ]
- [ 5.3200000, 0.0000000, 5.3200000, ]
- [ 5.3200000, 5.3200000, 1.0640000, ]
lattice_lengths: [ 6.81292, 7.52362, 7.59848, ]
lattice_angles: [ 53.552, 56.858, 56.485, ] # degrees, (23, 13, 12)
lattice_volume: 2.4693278E+02
convergence: {deltae: -1.541E-06, res2: 6.515E-06, residm: 3.905E-08, diffor: null, }
etotal : -8.62627195E+00
entropy : 0.00000000E+00
fermie : 1.33553714E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.94062755E-04, 3.86582354E-04, 4.42840386E-04, ]
- [ 3.86582354E-04, -7.67360188E-04, 1.00816481E-05, ]
- [ 4.42840386E-04, 1.00816481E-05, -7.81845457E-04, ]
pressure_GPa: 2.2000E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 2.4000E-01, 2.5000E-01, 2.6000E-01, As]
cartesian_forces: # hartree/bohr
- [ -7.57126201E-03, 2.42525604E-02, 3.08945103E-02, ]
- [ 7.57126201E-03, -2.42525604E-02, -3.08945103E-02, ]
force_length_stats: {min: 3.99997682E-02, max: 3.99997682E-02, mean: 3.99997682E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.90363 0.86441329
2 2.10392 3.02374037
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.436525435718184
Compensation charge over fine fft grid = -0.436767130345153
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.36118 -0.02425 -0.00005 -0.00005 0.00003 0.00176 0.00262 -0.00025
-0.02425 49.95395 0.00069 0.00091 -0.00020 -0.04852 -0.07011 0.00879
-0.00005 0.00069 0.07882 -0.00000 -0.00003 -0.11821 0.00005 0.00035
-0.00005 0.00091 -0.00000 0.07883 -0.00003 0.00005 -0.11824 0.00038
0.00003 -0.00020 -0.00003 -0.00003 0.07882 0.00035 0.00038 -0.11834
0.00176 -0.04852 -0.11821 0.00005 0.00035 36.12838 -0.00659 -0.02064
0.00262 -0.07011 0.00005 -0.11824 0.00038 -0.00659 36.12659 -0.02581
-0.00025 0.00879 0.00035 0.00038 -0.11834 -0.02064 -0.02581 36.15276
Atom # 2
-0.01765 -0.01901 0.00005 0.00004 -0.00003 0.00018 0.00016 -0.00010
-0.01901 -1.41238 0.00048 0.00042 -0.00028 0.00183 0.00163 -0.00105
0.00005 0.00048 -0.08063 0.00000 -0.00000 -0.26823 0.00002 -0.00001
0.00004 0.00042 0.00000 -0.08063 -0.00001 0.00002 -0.26820 -0.00003
-0.00003 -0.00028 -0.00000 -0.00001 -0.08061 -0.00001 -0.00003 -0.26813
0.00018 0.00183 -0.26823 0.00002 -0.00001 -0.98053 0.00007 -0.00001
0.00016 0.00163 0.00002 -0.26820 -0.00003 0.00007 -0.98045 -0.00008
-0.00010 -0.00105 -0.00001 -0.00003 -0.26813 -0.00001 -0.00008 -0.98015
Augmentation waves occupancies Rhoij:
Atom # 1
1.31450 0.00100 -0.06419 -0.09028 0.01410 0.00018 0.00025 -0.00001
0.00100 0.00000 0.00005 0.00006 -0.00004 -0.00000 -0.00000 0.00000
-0.06419 0.00005 0.99160 -0.02576 -0.08490 -0.00086 0.00003 0.00015
-0.09028 0.00006 -0.02576 0.98610 -0.10382 0.00003 -0.00085 0.00019
0.01410 -0.00004 -0.08490 -0.10382 1.08353 0.00012 0.00016 -0.00102
0.00018 -0.00000 -0.00086 0.00003 0.00012 0.00000 -0.00000 -0.00000
0.00025 -0.00000 0.00003 -0.00085 0.00016 -0.00000 0.00000 -0.00000
-0.00001 0.00000 0.00015 0.00019 -0.00102 -0.00000 -0.00000 0.00000
Atom # 2
1.53951 0.01075 0.04263 0.05903 -0.00489 -0.00534 -0.00778 -0.00013
0.01075 0.00037 -0.00282 -0.00419 0.00020 0.00015 0.00022 -0.00002
0.04263 -0.00282 2.09180 -0.02357 -0.08552 -0.11257 0.00278 0.00389
0.05903 -0.00419 -0.02357 2.07995 -0.09629 0.00270 -0.11114 0.00526
-0.00489 0.00020 -0.08552 -0.09629 2.11633 0.00356 0.00470 -0.12172
-0.00534 0.00015 -0.11257 0.00270 0.00356 0.00660 -0.00024 -0.00022
-0.00778 0.00022 0.00278 -0.11114 0.00470 -0.00024 0.00646 -0.00029
-0.00013 -0.00002 0.00389 0.00526 -0.12172 -0.00022 -0.00029 0.00750
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.100E-09; max= 39.048E-09
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.240000000000 0.250000000000 0.260000000000
rms dE/dt= 1.8420E-01; max dE/dt= 2.6711E-01; dE/dt below (all hartree)
1 -0.268041626410 -0.124456471403 -0.121788971240
2 0.267113757002 0.123702890434 0.121443561063
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.43576360234639 1.27248068286386 1.52585073033675
cartesian forces (hartree/bohr) at end:
1 -0.00757126201325 0.02425256035646 0.03089451030622
2 0.00757126201325 -0.02425256035646 -0.03089451030622
frms,max,avg= 2.3093877E-02 3.0894510E-02 -1.062E-06 1.915E-05 7.189E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.38932991369030 1.24711669122289 1.58865946125940
2 0.38932991369030 -1.24711669122289 -1.58865946125940
frms,max,avg= 1.1875348E+00 1.5886595E+00 -5.462E-05 9.846E-04 3.697E-03 e/A
length scales= 10.640000000000 10.640000000000 10.640000000000 bohr
= 5.630445499398 5.630445499398 5.630445499398 angstroms
prteigrs : about to open file t71o_DS5_EIG
Fermi (or HOMO) energy (hartree) = 0.13355 Average Vxc (hartree)= -0.37456
Eigenvalues (hartree) for nkpt= 16 k points:
kpt# 1, nband= 4, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.27307 -0.07499 0.00423 0.03536
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 5, }
comment : Components of total free energy in Hartree
kinetic : 3.37023101910037E+00
hartree : 6.89097799659808E-01
xc : -7.57798891727534E+00
Ewald energy : -9.02427477561960E+00
psp_core : 1.02189418686274E+00
local_psp : -1.55517501123506E+00
spherical_terms : 4.45248176166632E+00
total_energy : -8.62373393684076E+00
total_energy_eV : -2.34663734461883E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.08501548148681E-01
Ewald energy : -9.02427477561960E+00
psp_core : 1.02189418686274E+00
xc_dc : -4.24791262757564E+00
spherical_terms : 4.13252281930459E+00
total_energy_dc : -8.62627194517658E+00
total_energy_dc_eV : -2.34732797180949E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.94062755E-04 sigma(3 2)= 1.00816481E-05
sigma(2 2)= -7.67360188E-04 sigma(3 1)= 4.42840386E-04
sigma(3 3)= -7.81845457E-04 sigma(2 1)= 3.86582354E-04
-Cartesian components of stress tensor (GPa) [Pressure= 2.2000E+01 GPa]
- sigma(1 1)= -2.04200278E+01 sigma(3 2)= 2.96612279E-01
- sigma(2 2)= -2.25765124E+01 sigma(3 1)= 1.30288118E+01
- sigma(3 3)= -2.30026836E+01 sigma(2 1)= 1.13736436E+01
--- NONLOP YLM COUNTERS -----------------------------------------------------
Number of Calls in nonlop_ylm : NC = 2
total Number of Bands : NB = 64
| total count (TC) | TC/NC | TC/NC/NB
-----------------------------------------------------------------------------
opernla_ylm | 1152 | 576 | 9.0
opernla_ylm_mv | 4022 | 2011 | 31.4
opernlb_ylm_mv(dgemv)| 3254 | 1627 | 25.4
-----------------------------------------------------------------------------
--- FFT COUNTERS ------------------------------------------------------------
total Number of Bands : NB = 64
| total count (TC) | TC/NB
-----------------------------------------------------------------------------
fourdp | 45 |
fourwf | 4470 | 69.8
-----------------------------------------------------------------------------
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 81, }
cutoff_energies: {ecut: 3.5, pawecutdg: 7.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 4.2560000 5.3200000 G(1)= -0.1146158 0.0916926 0.1146158
R(2)= 5.3200000 0.0000000 5.3200000 G(2)= 0.0962773 -0.1146158 0.0916926
R(3)= 5.3200000 5.3200000 1.0640000 G(3)= 0.0916926 0.1146158 -0.0916926
Unit cell volume ucvol= 2.4693278E+02 bohr^3
Angles (23,13,12)= 5.35523176E+01 5.68578887E+01 5.64848383E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 15
ecut(hartree)= 3.500 => boxcut(ratio)= 2.09700
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 20
ecut(hartree)= 7.000 => boxcut(ratio)= 2.01527
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 78.000 77.967
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.6200723785683 -8.620E+00 2.858E-02 3.866E-01
ETOT 2 -8.6278721833513 -7.800E-03 5.480E-07 5.167E-02
ETOT 3 -8.6262695014927 1.603E-03 1.775E-05 1.497E-03
ETOT 4 -8.6262704040335 -9.025E-07 1.271E-07 1.618E-04
ETOT 5 -8.6262719451765 -1.541E-06 3.905E-08 6.515E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.94062755E-04 sigma(3 2)= 1.00816481E-05
sigma(2 2)= -7.67360188E-04 sigma(3 1)= 4.42840386E-04
sigma(3 3)= -7.81845457E-04 sigma(2 1)= 3.86582354E-04
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
density residual= 6.515E-06 exceeds tolvrs= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 4.2560000, 5.3200000, ]
- [ 5.3200000, 0.0000000, 5.3200000, ]
- [ 5.3200000, 5.3200000, 1.0640000, ]
lattice_lengths: [ 6.81292, 7.52362, 7.59848, ]
lattice_angles: [ 53.552, 56.858, 56.485, ] # degrees, (23, 13, 12)
lattice_volume: 2.4693278E+02
convergence: {deltae: -1.541E-06, res2: 6.515E-06, residm: 3.905E-08, diffor: null, }
etotal : -8.62627195E+00
entropy : 0.00000000E+00
fermie : 1.33553714E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.94062755E-04, 3.86582354E-04, 4.42840386E-04, ]
- [ 3.86582354E-04, -7.67360188E-04, 1.00816481E-05, ]
- [ 4.42840386E-04, 1.00816481E-05, -7.81845457E-04, ]
pressure_GPa: 2.2000E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 2.4000E-01, 2.5000E-01, 2.6000E-01, As]
cartesian_forces: # hartree/bohr
- [ -7.57126201E-03, 2.42525604E-02, 3.08945103E-02, ]
- [ 7.57126201E-03, -2.42525604E-02, -3.08945103E-02, ]
force_length_stats: {min: 3.99997682E-02, max: 3.99997682E-02, mean: 3.99997682E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.90363 0.86441329
2 2.10392 3.02374037
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.436525435719501
Compensation charge over fine fft grid = -0.436767130344004
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.36118 -0.02425 -0.00005 -0.00005 0.00003 0.00176 0.00262 -0.00025
-0.02425 49.95395 0.00069 0.00091 -0.00020 -0.04852 -0.07011 0.00879
-0.00005 0.00069 0.07882 -0.00000 -0.00003 -0.11821 0.00005 0.00035
-0.00005 0.00091 -0.00000 0.07883 -0.00003 0.00005 -0.11824 0.00038
0.00003 -0.00020 -0.00003 -0.00003 0.07882 0.00035 0.00038 -0.11834
0.00176 -0.04852 -0.11821 0.00005 0.00035 36.12838 -0.00659 -0.02064
0.00262 -0.07011 0.00005 -0.11824 0.00038 -0.00659 36.12659 -0.02581
-0.00025 0.00879 0.00035 0.00038 -0.11834 -0.02064 -0.02581 36.15276
Atom # 2
-0.01765 -0.01901 0.00005 0.00004 -0.00003 0.00018 0.00016 -0.00010
-0.01901 -1.41238 0.00048 0.00042 -0.00028 0.00183 0.00163 -0.00105
0.00005 0.00048 -0.08063 0.00000 -0.00000 -0.26823 0.00002 -0.00001
0.00004 0.00042 0.00000 -0.08063 -0.00001 0.00002 -0.26820 -0.00003
-0.00003 -0.00028 -0.00000 -0.00001 -0.08061 -0.00001 -0.00003 -0.26813
0.00018 0.00183 -0.26823 0.00002 -0.00001 -0.98053 0.00007 -0.00001
0.00016 0.00163 0.00002 -0.26820 -0.00003 0.00007 -0.98045 -0.00008
-0.00010 -0.00105 -0.00001 -0.00003 -0.26813 -0.00001 -0.00008 -0.98015
Augmentation waves occupancies Rhoij:
Atom # 1
1.31450 0.00100 -0.06419 -0.09028 0.01410 0.00018 0.00025 -0.00001
0.00100 0.00000 0.00005 0.00006 -0.00004 -0.00000 -0.00000 0.00000
-0.06419 0.00005 0.99160 -0.02576 -0.08490 -0.00086 0.00003 0.00015
-0.09028 0.00006 -0.02576 0.98610 -0.10382 0.00003 -0.00085 0.00019
0.01410 -0.00004 -0.08490 -0.10382 1.08353 0.00012 0.00016 -0.00102
0.00018 -0.00000 -0.00086 0.00003 0.00012 0.00000 -0.00000 -0.00000
0.00025 -0.00000 0.00003 -0.00085 0.00016 -0.00000 0.00000 -0.00000
-0.00001 0.00000 0.00015 0.00019 -0.00102 -0.00000 -0.00000 0.00000
Atom # 2
1.53951 0.01075 0.04263 0.05903 -0.00489 -0.00534 -0.00778 -0.00013
0.01075 0.00037 -0.00282 -0.00419 0.00020 0.00015 0.00022 -0.00002
0.04263 -0.00282 2.09180 -0.02357 -0.08552 -0.11257 0.00278 0.00389
0.05903 -0.00419 -0.02357 2.07995 -0.09629 0.00270 -0.11114 0.00526
-0.00489 0.00020 -0.08552 -0.09629 2.11633 0.00356 0.00470 -0.12172
-0.00534 0.00015 -0.11257 0.00270 0.00356 0.00660 -0.00024 -0.00022
-0.00778 0.00022 0.00278 -0.11114 0.00470 -0.00024 0.00646 -0.00029
-0.00013 -0.00002 0.00389 0.00526 -0.12172 -0.00022 -0.00029 0.00750
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.100E-09; max= 39.048E-09
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.240000000000 0.250000000000 0.260000000000
rms dE/dt= 1.8420E-01; max dE/dt= 2.6711E-01; dE/dt below (all hartree)
1 -0.268041626405 -0.124456471400 -0.121788971237
2 0.267113756996 0.123702890430 0.121443561059
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.43576360234639 1.27248068286386 1.52585073033675
cartesian forces (hartree/bohr) at end:
1 -0.00757126201331 0.02425256035600 0.03089451030558
2 0.00757126201331 -0.02425256035600 -0.03089451030558
frms,max,avg= 2.3093877E-02 3.0894510E-02 -1.062E-06 1.915E-05 7.189E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.38932991369353 1.24711669119971 1.58865946122632
2 0.38932991369353 -1.24711669119971 -1.58865946122632
frms,max,avg= 1.1875348E+00 1.5886595E+00 -5.462E-05 9.846E-04 3.697E-03 e/A
length scales= 10.640000000000 10.640000000000 10.640000000000 bohr
= 5.630445499398 5.630445499398 5.630445499398 angstroms
prteigrs : about to open file t71o_DS6_EIG
Fermi (or HOMO) energy (hartree) = 0.13355 Average Vxc (hartree)= -0.37456
Eigenvalues (hartree) for nkpt= 16 k points:
kpt# 1, nband= 4, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.27307 -0.07499 0.00423 0.03536
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 6, }
comment : Components of total free energy in Hartree
kinetic : 3.37023101909654E+00
hartree : 6.89097799661645E-01
xc : -7.57798891727725E+00
Ewald energy : -9.02427477561960E+00
psp_core : 1.02189418686274E+00
local_psp : -1.55517501123553E+00
spherical_terms : 4.45248176166182E+00
total_energy : -8.62373393684963E+00
total_energy_eV : -2.34663734462124E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.08501548149809E-01
Ewald energy : -9.02427477561960E+00
psp_core : 1.02189418686274E+00
xc_dc : -4.24791262757740E+00
spherical_terms : 4.13252281930753E+00
total_energy_dc : -8.62627194517654E+00
total_energy_dc_eV : -2.34732797180948E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.94062755E-04 sigma(3 2)= 1.00816481E-05
sigma(2 2)= -7.67360188E-04 sigma(3 1)= 4.42840386E-04
sigma(3 3)= -7.81845457E-04 sigma(2 1)= 3.86582354E-04
-Cartesian components of stress tensor (GPa) [Pressure= 2.2000E+01 GPa]
- sigma(1 1)= -2.04200278E+01 sigma(3 2)= 2.96612279E-01
- sigma(2 2)= -2.25765124E+01 sigma(3 1)= 1.30288118E+01
- sigma(3 3)= -2.30026836E+01 sigma(2 1)= 1.13736436E+01
--- NONLOP YLM COUNTERS -----------------------------------------------------
Number of Calls in nonlop_ylm : NC = 2
total Number of Bands : NB = 64
| total count (TC) | TC/NC | TC/NC/NB
-----------------------------------------------------------------------------
opernla_ylm | 1152 | 576 | 9.0
opernla_ylm_mv(dgemv)| 4022 | 2011 | 31.4
opernlb_ylm | 3254 | 1627 | 25.4
-----------------------------------------------------------------------------
--- FFT COUNTERS ------------------------------------------------------------
total Number of Bands : NB = 64
| total count (TC) | TC/NB
-----------------------------------------------------------------------------
fourdp | 45 |
fourwf | 4470 | 69.8
-----------------------------------------------------------------------------
================================================================================
== DATASET 7 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 7, }
dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 81, }
cutoff_energies: {ecut: 3.5, pawecutdg: 7.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 4.2560000 5.3200000 G(1)= -0.1146158 0.0916926 0.1146158
R(2)= 5.3200000 0.0000000 5.3200000 G(2)= 0.0962773 -0.1146158 0.0916926
R(3)= 5.3200000 5.3200000 1.0640000 G(3)= 0.0916926 0.1146158 -0.0916926
Unit cell volume ucvol= 2.4693278E+02 bohr^3
Angles (23,13,12)= 5.35523176E+01 5.68578887E+01 5.64848383E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 15
ecut(hartree)= 3.500 => boxcut(ratio)= 2.09700
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 20
ecut(hartree)= 7.000 => boxcut(ratio)= 2.01527
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 78.000 77.967
================================================================================
--- !BeginCycle
iteration_state: {dtset: 7, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.6200723785683 -8.620E+00 2.858E-02 3.866E-01
ETOT 2 -8.6278721833515 -7.800E-03 5.480E-07 5.167E-02
ETOT 3 -8.6262695014927 1.603E-03 1.775E-05 1.497E-03
ETOT 4 -8.6262704040335 -9.025E-07 1.271E-07 1.618E-04
ETOT 5 -8.6262719451765 -1.541E-06 3.905E-08 6.515E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.94062755E-04 sigma(3 2)= 1.00816481E-05
sigma(2 2)= -7.67360188E-04 sigma(3 1)= 4.42840386E-04
sigma(3 3)= -7.81845457E-04 sigma(2 1)= 3.86582354E-04
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
density residual= 6.515E-06 exceeds tolvrs= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 7, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 4.2560000, 5.3200000, ]
- [ 5.3200000, 0.0000000, 5.3200000, ]
- [ 5.3200000, 5.3200000, 1.0640000, ]
lattice_lengths: [ 6.81292, 7.52362, 7.59848, ]
lattice_angles: [ 53.552, 56.858, 56.485, ] # degrees, (23, 13, 12)
lattice_volume: 2.4693278E+02
convergence: {deltae: -1.541E-06, res2: 6.515E-06, residm: 3.905E-08, diffor: null, }
etotal : -8.62627195E+00
entropy : 0.00000000E+00
fermie : 1.33553714E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.94062755E-04, 3.86582354E-04, 4.42840386E-04, ]
- [ 3.86582354E-04, -7.67360188E-04, 1.00816481E-05, ]
- [ 4.42840386E-04, 1.00816481E-05, -7.81845457E-04, ]
pressure_GPa: 2.2000E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 2.4000E-01, 2.5000E-01, 2.6000E-01, As]
cartesian_forces: # hartree/bohr
- [ -7.57126201E-03, 2.42525604E-02, 3.08945103E-02, ]
- [ 7.57126201E-03, -2.42525604E-02, -3.08945103E-02, ]
force_length_stats: {min: 3.99997682E-02, max: 3.99997682E-02, mean: 3.99997682E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.90363 0.86441329
2 2.10392 3.02374037
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.436525435719450
Compensation charge over fine fft grid = -0.436767130344297
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.36118 -0.02425 -0.00005 -0.00005 0.00003 0.00176 0.00262 -0.00025
-0.02425 49.95395 0.00069 0.00091 -0.00020 -0.04852 -0.07011 0.00879
-0.00005 0.00069 0.07882 -0.00000 -0.00003 -0.11821 0.00005 0.00035
-0.00005 0.00091 -0.00000 0.07883 -0.00003 0.00005 -0.11824 0.00038
0.00003 -0.00020 -0.00003 -0.00003 0.07882 0.00035 0.00038 -0.11834
0.00176 -0.04852 -0.11821 0.00005 0.00035 36.12838 -0.00659 -0.02064
0.00262 -0.07011 0.00005 -0.11824 0.00038 -0.00659 36.12659 -0.02581
-0.00025 0.00879 0.00035 0.00038 -0.11834 -0.02064 -0.02581 36.15276
Atom # 2
-0.01765 -0.01901 0.00005 0.00004 -0.00003 0.00018 0.00016 -0.00010
-0.01901 -1.41238 0.00048 0.00042 -0.00028 0.00183 0.00163 -0.00105
0.00005 0.00048 -0.08063 0.00000 -0.00000 -0.26823 0.00002 -0.00001
0.00004 0.00042 0.00000 -0.08063 -0.00001 0.00002 -0.26820 -0.00003
-0.00003 -0.00028 -0.00000 -0.00001 -0.08061 -0.00001 -0.00003 -0.26813
0.00018 0.00183 -0.26823 0.00002 -0.00001 -0.98053 0.00007 -0.00001
0.00016 0.00163 0.00002 -0.26820 -0.00003 0.00007 -0.98045 -0.00008
-0.00010 -0.00105 -0.00001 -0.00003 -0.26813 -0.00001 -0.00008 -0.98015
Augmentation waves occupancies Rhoij:
Atom # 1
1.31450 0.00100 -0.06419 -0.09028 0.01410 0.00018 0.00025 -0.00001
0.00100 0.00000 0.00005 0.00006 -0.00004 -0.00000 -0.00000 0.00000
-0.06419 0.00005 0.99160 -0.02576 -0.08490 -0.00086 0.00003 0.00015
-0.09028 0.00006 -0.02576 0.98610 -0.10382 0.00003 -0.00085 0.00019
0.01410 -0.00004 -0.08490 -0.10382 1.08353 0.00012 0.00016 -0.00102
0.00018 -0.00000 -0.00086 0.00003 0.00012 0.00000 -0.00000 -0.00000
0.00025 -0.00000 0.00003 -0.00085 0.00016 -0.00000 0.00000 -0.00000
-0.00001 0.00000 0.00015 0.00019 -0.00102 -0.00000 -0.00000 0.00000
Atom # 2
1.53951 0.01075 0.04263 0.05903 -0.00489 -0.00534 -0.00778 -0.00013
0.01075 0.00037 -0.00282 -0.00419 0.00020 0.00015 0.00022 -0.00002
0.04263 -0.00282 2.09180 -0.02357 -0.08552 -0.11257 0.00278 0.00389
0.05903 -0.00419 -0.02357 2.07995 -0.09629 0.00270 -0.11114 0.00526
-0.00489 0.00020 -0.08552 -0.09629 2.11633 0.00356 0.00470 -0.12172
-0.00534 0.00015 -0.11257 0.00270 0.00356 0.00660 -0.00024 -0.00022
-0.00778 0.00022 0.00278 -0.11114 0.00470 -0.00024 0.00646 -0.00029
-0.00013 -0.00002 0.00389 0.00526 -0.12172 -0.00022 -0.00029 0.00750
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.100E-09; max= 39.048E-09
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.240000000000 0.250000000000 0.260000000000
rms dE/dt= 1.8420E-01; max dE/dt= 2.6711E-01; dE/dt below (all hartree)
1 -0.268041626405 -0.124456471400 -0.121788971237
2 0.267113756996 0.123702890430 0.121443561059
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.43576360234639 1.27248068286386 1.52585073033675
cartesian forces (hartree/bohr) at end:
1 -0.00757126201333 0.02425256035597 0.03089451030558
2 0.00757126201333 -0.02425256035597 -0.03089451030558
frms,max,avg= 2.3093877E-02 3.0894510E-02 -1.062E-06 1.915E-05 7.189E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.38932991369419 1.24711669119807 1.58865946122654
2 0.38932991369419 -1.24711669119807 -1.58865946122654
frms,max,avg= 1.1875348E+00 1.5886595E+00 -5.462E-05 9.846E-04 3.697E-03 e/A
length scales= 10.640000000000 10.640000000000 10.640000000000 bohr
= 5.630445499398 5.630445499398 5.630445499398 angstroms
prteigrs : about to open file t71o_DS7_EIG
Fermi (or HOMO) energy (hartree) = 0.13355 Average Vxc (hartree)= -0.37456
Eigenvalues (hartree) for nkpt= 16 k points:
kpt# 1, nband= 4, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.27307 -0.07499 0.00423 0.03536
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 7, }
comment : Components of total free energy in Hartree
kinetic : 3.37023101909598E+00
hartree : 6.89097799661485E-01
xc : -7.57798891727718E+00
Ewald energy : -9.02427477561960E+00
psp_core : 1.02189418686274E+00
local_psp : -1.55517501123586E+00
spherical_terms : 4.45248176166130E+00
total_energy : -8.62373393685113E+00
total_energy_eV : -2.34663734462165E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 7, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.08501548149183E-01
Ewald energy : -9.02427477561960E+00
psp_core : 1.02189418686274E+00
xc_dc : -4.24791262757721E+00
spherical_terms : 4.13252281930680E+00
total_energy_dc : -8.62627194517645E+00
total_energy_dc_eV : -2.34732797180945E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.94062755E-04 sigma(3 2)= 1.00816481E-05
sigma(2 2)= -7.67360188E-04 sigma(3 1)= 4.42840386E-04
sigma(3 3)= -7.81845457E-04 sigma(2 1)= 3.86582354E-04
-Cartesian components of stress tensor (GPa) [Pressure= 2.2000E+01 GPa]
- sigma(1 1)= -2.04200278E+01 sigma(3 2)= 2.96612279E-01
- sigma(2 2)= -2.25765124E+01 sigma(3 1)= 1.30288118E+01
- sigma(3 3)= -2.30026836E+01 sigma(2 1)= 1.13736436E+01
--- NONLOP YLM COUNTERS -----------------------------------------------------
Number of Calls in nonlop_ylm : NC = 2
total Number of Bands : NB = 64
| total count (TC) | TC/NC | TC/NC/NB
-----------------------------------------------------------------------------
opernla_ylm | 5174 | 2587 | 40.4
opernlb_ylm_mv | 3254 | 1627 | 25.4
-----------------------------------------------------------------------------
--- FFT COUNTERS ------------------------------------------------------------
total Number of Bands : NB = 64
| total count (TC) | TC/NB
-----------------------------------------------------------------------------
fourdp | 45 |
fourwf | 4470 | 69.8
-----------------------------------------------------------------------------
================================================================================
== DATASET 8 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 8, }
dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 81, }
cutoff_energies: {ecut: 3.5, pawecutdg: 7.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 4.2560000 5.3200000 G(1)= -0.1146158 0.0916926 0.1146158
R(2)= 5.3200000 0.0000000 5.3200000 G(2)= 0.0962773 -0.1146158 0.0916926
R(3)= 5.3200000 5.3200000 1.0640000 G(3)= 0.0916926 0.1146158 -0.0916926
Unit cell volume ucvol= 2.4693278E+02 bohr^3
Angles (23,13,12)= 5.35523176E+01 5.68578887E+01 5.64848383E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 15
ecut(hartree)= 3.500 => boxcut(ratio)= 2.09700
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 20
ecut(hartree)= 7.000 => boxcut(ratio)= 2.01527
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 78.000 77.967
================================================================================
--- !BeginCycle
iteration_state: {dtset: 8, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.6200723785683 -8.620E+00 2.858E-02 3.866E-01
ETOT 2 -8.6278721833515 -7.800E-03 5.480E-07 5.167E-02
ETOT 3 -8.6262695014928 1.603E-03 1.775E-05 1.497E-03
ETOT 4 -8.6262704040334 -9.025E-07 1.271E-07 1.618E-04
ETOT 5 -8.6262719451766 -1.541E-06 3.905E-08 6.515E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.94062755E-04 sigma(3 2)= 1.00816481E-05
sigma(2 2)= -7.67360188E-04 sigma(3 1)= 4.42840386E-04
sigma(3 3)= -7.81845457E-04 sigma(2 1)= 3.86582354E-04
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
density residual= 6.515E-06 exceeds tolvrs= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 8, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 4.2560000, 5.3200000, ]
- [ 5.3200000, 0.0000000, 5.3200000, ]
- [ 5.3200000, 5.3200000, 1.0640000, ]
lattice_lengths: [ 6.81292, 7.52362, 7.59848, ]
lattice_angles: [ 53.552, 56.858, 56.485, ] # degrees, (23, 13, 12)
lattice_volume: 2.4693278E+02
convergence: {deltae: -1.541E-06, res2: 6.515E-06, residm: 3.905E-08, diffor: null, }
etotal : -8.62627195E+00
entropy : 0.00000000E+00
fermie : 1.33553714E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.94062755E-04, 3.86582354E-04, 4.42840386E-04, ]
- [ 3.86582354E-04, -7.67360188E-04, 1.00816481E-05, ]
- [ 4.42840386E-04, 1.00816481E-05, -7.81845457E-04, ]
pressure_GPa: 2.2000E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 2.4000E-01, 2.5000E-01, 2.6000E-01, As]
cartesian_forces: # hartree/bohr
- [ -7.57126201E-03, 2.42525604E-02, 3.08945103E-02, ]
- [ 7.57126201E-03, -2.42525604E-02, -3.08945103E-02, ]
force_length_stats: {min: 3.99997682E-02, max: 3.99997682E-02, mean: 3.99997682E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.90363 0.86441329
2 2.10392 3.02374037
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.436525435718861
Compensation charge over fine fft grid = -0.436767130345326
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.36118 -0.02425 -0.00005 -0.00005 0.00003 0.00176 0.00262 -0.00025
-0.02425 49.95395 0.00069 0.00091 -0.00020 -0.04852 -0.07011 0.00879
-0.00005 0.00069 0.07882 -0.00000 -0.00003 -0.11821 0.00005 0.00035
-0.00005 0.00091 -0.00000 0.07883 -0.00003 0.00005 -0.11824 0.00038
0.00003 -0.00020 -0.00003 -0.00003 0.07882 0.00035 0.00038 -0.11834
0.00176 -0.04852 -0.11821 0.00005 0.00035 36.12838 -0.00659 -0.02064
0.00262 -0.07011 0.00005 -0.11824 0.00038 -0.00659 36.12659 -0.02581
-0.00025 0.00879 0.00035 0.00038 -0.11834 -0.02064 -0.02581 36.15276
Atom # 2
-0.01765 -0.01901 0.00005 0.00004 -0.00003 0.00018 0.00016 -0.00010
-0.01901 -1.41238 0.00048 0.00042 -0.00028 0.00183 0.00163 -0.00105
0.00005 0.00048 -0.08063 0.00000 -0.00000 -0.26823 0.00002 -0.00001
0.00004 0.00042 0.00000 -0.08063 -0.00001 0.00002 -0.26820 -0.00003
-0.00003 -0.00028 -0.00000 -0.00001 -0.08061 -0.00001 -0.00003 -0.26813
0.00018 0.00183 -0.26823 0.00002 -0.00001 -0.98053 0.00007 -0.00001
0.00016 0.00163 0.00002 -0.26820 -0.00003 0.00007 -0.98045 -0.00008
-0.00010 -0.00105 -0.00001 -0.00003 -0.26813 -0.00001 -0.00008 -0.98015
Augmentation waves occupancies Rhoij:
Atom # 1
1.31450 0.00100 -0.06419 -0.09028 0.01410 0.00018 0.00025 -0.00001
0.00100 0.00000 0.00005 0.00006 -0.00004 -0.00000 -0.00000 0.00000
-0.06419 0.00005 0.99160 -0.02576 -0.08490 -0.00086 0.00003 0.00015
-0.09028 0.00006 -0.02576 0.98610 -0.10382 0.00003 -0.00085 0.00019
0.01410 -0.00004 -0.08490 -0.10382 1.08353 0.00012 0.00016 -0.00102
0.00018 -0.00000 -0.00086 0.00003 0.00012 0.00000 -0.00000 -0.00000
0.00025 -0.00000 0.00003 -0.00085 0.00016 -0.00000 0.00000 -0.00000
-0.00001 0.00000 0.00015 0.00019 -0.00102 -0.00000 -0.00000 0.00000
Atom # 2
1.53951 0.01075 0.04263 0.05903 -0.00489 -0.00534 -0.00778 -0.00013
0.01075 0.00037 -0.00282 -0.00419 0.00020 0.00015 0.00022 -0.00002
0.04263 -0.00282 2.09180 -0.02357 -0.08552 -0.11257 0.00278 0.00389
0.05903 -0.00419 -0.02357 2.07995 -0.09629 0.00270 -0.11114 0.00526
-0.00489 0.00020 -0.08552 -0.09629 2.11633 0.00356 0.00470 -0.12172
-0.00534 0.00015 -0.11257 0.00270 0.00356 0.00660 -0.00024 -0.00022
-0.00778 0.00022 0.00278 -0.11114 0.00470 -0.00024 0.00646 -0.00029
-0.00013 -0.00002 0.00389 0.00526 -0.12172 -0.00022 -0.00029 0.00750
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.100E-09; max= 39.048E-09
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.240000000000 0.250000000000 0.260000000000
rms dE/dt= 1.8420E-01; max dE/dt= 2.6711E-01; dE/dt below (all hartree)
1 -0.268041626408 -0.124456471402 -0.121788971239
2 0.267113757000 0.123702890433 0.121443561062
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.43576360234639 1.27248068286386 1.52585073033675
cartesian forces (hartree/bohr) at end:
1 -0.00757126201327 0.02425256035627 0.03089451030600
2 0.00757126201327 -0.02425256035627 -0.03089451030600
frms,max,avg= 2.3093877E-02 3.0894510E-02 -1.062E-06 1.915E-05 7.189E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.38932991369106 1.24711669121336 1.58865946124774
2 0.38932991369106 -1.24711669121336 -1.58865946124774
frms,max,avg= 1.1875348E+00 1.5886595E+00 -5.462E-05 9.846E-04 3.697E-03 e/A
length scales= 10.640000000000 10.640000000000 10.640000000000 bohr
= 5.630445499398 5.630445499398 5.630445499398 angstroms
prteigrs : about to open file t71o_DS8_EIG
Fermi (or HOMO) energy (hartree) = 0.13355 Average Vxc (hartree)= -0.37456
Eigenvalues (hartree) for nkpt= 16 k points:
kpt# 1, nband= 4, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.27307 -0.07499 0.00423 0.03536
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 8, }
comment : Components of total free energy in Hartree
kinetic : 3.37023101909999E+00
hartree : 6.89097799660195E-01
xc : -7.57798891727614E+00
Ewald energy : -9.02427477561960E+00
psp_core : 1.02189418686274E+00
local_psp : -1.55517501123645E+00
spherical_terms : 4.45248176166612E+00
total_energy : -8.62373393684314E+00
total_energy_eV : -2.34663734461948E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 8, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.08501548150981E-01
Ewald energy : -9.02427477561960E+00
psp_core : 1.02189418686274E+00
xc_dc : -4.24791262757602E+00
spherical_terms : 4.13252281930727E+00
total_energy_dc : -8.62627194517660E+00
total_energy_dc_eV : -2.34732797180949E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.94062755E-04 sigma(3 2)= 1.00816481E-05
sigma(2 2)= -7.67360188E-04 sigma(3 1)= 4.42840386E-04
sigma(3 3)= -7.81845457E-04 sigma(2 1)= 3.86582354E-04
-Cartesian components of stress tensor (GPa) [Pressure= 2.2000E+01 GPa]
- sigma(1 1)= -2.04200278E+01 sigma(3 2)= 2.96612279E-01
- sigma(2 2)= -2.25765124E+01 sigma(3 1)= 1.30288118E+01
- sigma(3 3)= -2.30026836E+01 sigma(2 1)= 1.13736436E+01
--- NONLOP YLM COUNTERS -----------------------------------------------------
Number of Calls in nonlop_ylm : NC = 2
total Number of Bands : NB = 64
| total count (TC) | TC/NC | TC/NC/NB
-----------------------------------------------------------------------------
opernla_ylm | 1152 | 576 | 9.0
opernla_ylm_mv | 4022 | 2011 | 31.4
opernlb_ylm | 3254 | 1627 | 25.4
-----------------------------------------------------------------------------
--- FFT COUNTERS ------------------------------------------------------------
total Number of Bands : NB = 64
| total count (TC) | TC/NB
-----------------------------------------------------------------------------
fourdp | 45 |
fourwf | 4470 | 69.8
-----------------------------------------------------------------------------
================================================================================
== DATASET 9 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 9, }
dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 81, }
cutoff_energies: {ecut: 3.5, pawecutdg: 7.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 4.2560000 5.3200000 G(1)= -0.1146158 0.0916926 0.1146158
R(2)= 5.3200000 0.0000000 5.3200000 G(2)= 0.0962773 -0.1146158 0.0916926
R(3)= 5.3200000 5.3200000 1.0640000 G(3)= 0.0916926 0.1146158 -0.0916926
Unit cell volume ucvol= 2.4693278E+02 bohr^3
Angles (23,13,12)= 5.35523176E+01 5.68578887E+01 5.64848383E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 15
ecut(hartree)= 3.500 => boxcut(ratio)= 2.09700
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 20
ecut(hartree)= 7.000 => boxcut(ratio)= 2.01527
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 78.000 77.967
================================================================================
--- !BeginCycle
iteration_state: {dtset: 9, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.6200723785683 -8.620E+00 2.858E-02 3.866E-01
ETOT 2 -8.6278721833514 -7.800E-03 5.480E-07 5.167E-02
ETOT 3 -8.6262695014927 1.603E-03 1.775E-05 1.497E-03
ETOT 4 -8.6262704040335 -9.025E-07 1.271E-07 1.618E-04
ETOT 5 -8.6262719451766 -1.541E-06 3.905E-08 6.515E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.94062755E-04 sigma(3 2)= 1.00816481E-05
sigma(2 2)= -7.67360188E-04 sigma(3 1)= 4.42840386E-04
sigma(3 3)= -7.81845457E-04 sigma(2 1)= 3.86582354E-04
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
density residual= 6.515E-06 exceeds tolvrs= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 9, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 4.2560000, 5.3200000, ]
- [ 5.3200000, 0.0000000, 5.3200000, ]
- [ 5.3200000, 5.3200000, 1.0640000, ]
lattice_lengths: [ 6.81292, 7.52362, 7.59848, ]
lattice_angles: [ 53.552, 56.858, 56.485, ] # degrees, (23, 13, 12)
lattice_volume: 2.4693278E+02
convergence: {deltae: -1.541E-06, res2: 6.515E-06, residm: 3.905E-08, diffor: null, }
etotal : -8.62627195E+00
entropy : 0.00000000E+00
fermie : 1.33553714E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.94062755E-04, 3.86582354E-04, 4.42840386E-04, ]
- [ 3.86582354E-04, -7.67360188E-04, 1.00816481E-05, ]
- [ 4.42840386E-04, 1.00816481E-05, -7.81845457E-04, ]
pressure_GPa: 2.2000E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 2.4000E-01, 2.5000E-01, 2.6000E-01, As]
cartesian_forces: # hartree/bohr
- [ -7.57126201E-03, 2.42525604E-02, 3.08945103E-02, ]
- [ 7.57126201E-03, -2.42525604E-02, -3.08945103E-02, ]
force_length_stats: {min: 3.99997682E-02, max: 3.99997682E-02, mean: 3.99997682E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.90363 0.86441329
2 2.10392 3.02374037
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.436525435718184
Compensation charge over fine fft grid = -0.436767130345153
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.36118 -0.02425 -0.00005 -0.00005 0.00003 0.00176 0.00262 -0.00025
-0.02425 49.95395 0.00069 0.00091 -0.00020 -0.04852 -0.07011 0.00879
-0.00005 0.00069 0.07882 -0.00000 -0.00003 -0.11821 0.00005 0.00035
-0.00005 0.00091 -0.00000 0.07883 -0.00003 0.00005 -0.11824 0.00038
0.00003 -0.00020 -0.00003 -0.00003 0.07882 0.00035 0.00038 -0.11834
0.00176 -0.04852 -0.11821 0.00005 0.00035 36.12838 -0.00659 -0.02064
0.00262 -0.07011 0.00005 -0.11824 0.00038 -0.00659 36.12659 -0.02581
-0.00025 0.00879 0.00035 0.00038 -0.11834 -0.02064 -0.02581 36.15276
Atom # 2
-0.01765 -0.01901 0.00005 0.00004 -0.00003 0.00018 0.00016 -0.00010
-0.01901 -1.41238 0.00048 0.00042 -0.00028 0.00183 0.00163 -0.00105
0.00005 0.00048 -0.08063 0.00000 -0.00000 -0.26823 0.00002 -0.00001
0.00004 0.00042 0.00000 -0.08063 -0.00001 0.00002 -0.26820 -0.00003
-0.00003 -0.00028 -0.00000 -0.00001 -0.08061 -0.00001 -0.00003 -0.26813
0.00018 0.00183 -0.26823 0.00002 -0.00001 -0.98053 0.00007 -0.00001
0.00016 0.00163 0.00002 -0.26820 -0.00003 0.00007 -0.98045 -0.00008
-0.00010 -0.00105 -0.00001 -0.00003 -0.26813 -0.00001 -0.00008 -0.98015
Augmentation waves occupancies Rhoij:
Atom # 1
1.31450 0.00100 -0.06419 -0.09028 0.01410 0.00018 0.00025 -0.00001
0.00100 0.00000 0.00005 0.00006 -0.00004 -0.00000 -0.00000 0.00000
-0.06419 0.00005 0.99160 -0.02576 -0.08490 -0.00086 0.00003 0.00015
-0.09028 0.00006 -0.02576 0.98610 -0.10382 0.00003 -0.00085 0.00019
0.01410 -0.00004 -0.08490 -0.10382 1.08353 0.00012 0.00016 -0.00102
0.00018 -0.00000 -0.00086 0.00003 0.00012 0.00000 -0.00000 -0.00000
0.00025 -0.00000 0.00003 -0.00085 0.00016 -0.00000 0.00000 -0.00000
-0.00001 0.00000 0.00015 0.00019 -0.00102 -0.00000 -0.00000 0.00000
Atom # 2
1.53951 0.01075 0.04263 0.05903 -0.00489 -0.00534 -0.00778 -0.00013
0.01075 0.00037 -0.00282 -0.00419 0.00020 0.00015 0.00022 -0.00002
0.04263 -0.00282 2.09180 -0.02357 -0.08552 -0.11257 0.00278 0.00389
0.05903 -0.00419 -0.02357 2.07995 -0.09629 0.00270 -0.11114 0.00526
-0.00489 0.00020 -0.08552 -0.09629 2.11633 0.00356 0.00470 -0.12172
-0.00534 0.00015 -0.11257 0.00270 0.00356 0.00660 -0.00024 -0.00022
-0.00778 0.00022 0.00278 -0.11114 0.00470 -0.00024 0.00646 -0.00029
-0.00013 -0.00002 0.00389 0.00526 -0.12172 -0.00022 -0.00029 0.00750
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.100E-09; max= 39.048E-09
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.240000000000 0.250000000000 0.260000000000
rms dE/dt= 1.8420E-01; max dE/dt= 2.6711E-01; dE/dt below (all hartree)
1 -0.268041626410 -0.124456471403 -0.121788971240
2 0.267113757002 0.123702890434 0.121443561063
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.43576360234639 1.27248068286386 1.52585073033675
cartesian forces (hartree/bohr) at end:
1 -0.00757126201325 0.02425256035646 0.03089451030622
2 0.00757126201325 -0.02425256035646 -0.03089451030622
frms,max,avg= 2.3093877E-02 3.0894510E-02 -1.062E-06 1.915E-05 7.189E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.38932991369030 1.24711669122289 1.58865946125940
2 0.38932991369030 -1.24711669122289 -1.58865946125940
frms,max,avg= 1.1875348E+00 1.5886595E+00 -5.462E-05 9.846E-04 3.697E-03 e/A
length scales= 10.640000000000 10.640000000000 10.640000000000 bohr
= 5.630445499398 5.630445499398 5.630445499398 angstroms
prteigrs : about to open file t71o_DS9_EIG
Fermi (or HOMO) energy (hartree) = 0.13355 Average Vxc (hartree)= -0.37456
Eigenvalues (hartree) for nkpt= 16 k points:
kpt# 1, nband= 4, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.27307 -0.07499 0.00423 0.03536
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 9, }
comment : Components of total free energy in Hartree
kinetic : 3.37023101910037E+00
hartree : 6.89097799659808E-01
xc : -7.57798891727534E+00
Ewald energy : -9.02427477561960E+00
psp_core : 1.02189418686274E+00
local_psp : -1.55517501123506E+00
spherical_terms : 4.45248176166632E+00
total_energy : -8.62373393684076E+00
total_energy_eV : -2.34663734461883E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 9, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.08501548148681E-01
Ewald energy : -9.02427477561960E+00
psp_core : 1.02189418686274E+00
xc_dc : -4.24791262757564E+00
spherical_terms : 4.13252281930459E+00
total_energy_dc : -8.62627194517658E+00
total_energy_dc_eV : -2.34732797180949E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.94062755E-04 sigma(3 2)= 1.00816481E-05
sigma(2 2)= -7.67360188E-04 sigma(3 1)= 4.42840386E-04
sigma(3 3)= -7.81845457E-04 sigma(2 1)= 3.86582354E-04
-Cartesian components of stress tensor (GPa) [Pressure= 2.2000E+01 GPa]
- sigma(1 1)= -2.04200278E+01 sigma(3 2)= 2.96612279E-01
- sigma(2 2)= -2.25765124E+01 sigma(3 1)= 1.30288118E+01
- sigma(3 3)= -2.30026836E+01 sigma(2 1)= 1.13736436E+01
--- NONLOP YLM COUNTERS -----------------------------------------------------
Number of Calls in nonlop_ylm : NC = 2
total Number of Bands : NB = 64
| total count (TC) | TC/NC | TC/NC/NB
-----------------------------------------------------------------------------
opernla_ylm | 5174 | 2587 | 40.4
opernlb_ylm_mv(dgemv)| 3254 | 1627 | 25.4
-----------------------------------------------------------------------------
--- FFT COUNTERS ------------------------------------------------------------
total Number of Bands : NB = 64
| total count (TC) | TC/NB
-----------------------------------------------------------------------------
fourdp | 45 |
fourwf | 4470 | 69.8
-----------------------------------------------------------------------------
================================================================================
== DATASET 10 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 10, }
dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 81, }
cutoff_energies: {ecut: 3.5, pawecutdg: 7.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 4.2560000 5.3200000 G(1)= -0.1146158 0.0916926 0.1146158
R(2)= 5.3200000 0.0000000 5.3200000 G(2)= 0.0962773 -0.1146158 0.0916926
R(3)= 5.3200000 5.3200000 1.0640000 G(3)= 0.0916926 0.1146158 -0.0916926
Unit cell volume ucvol= 2.4693278E+02 bohr^3
Angles (23,13,12)= 5.35523176E+01 5.68578887E+01 5.64848383E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 15
ecut(hartree)= 3.500 => boxcut(ratio)= 2.09700
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 20
ecut(hartree)= 7.000 => boxcut(ratio)= 2.01527
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 78.000 77.967
================================================================================
--- !BeginCycle
iteration_state: {dtset: 10, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.6200723785683 -8.620E+00 2.858E-02 3.866E-01
ETOT 2 -8.6278721833516 -7.800E-03 5.480E-07 5.167E-02
ETOT 3 -8.6262695014928 1.603E-03 1.775E-05 1.497E-03
ETOT 4 -8.6262704040334 -9.025E-07 1.271E-07 1.618E-04
ETOT 5 -8.6262719451766 -1.541E-06 3.905E-08 6.515E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.94062755E-04 sigma(3 2)= 1.00816481E-05
sigma(2 2)= -7.67360188E-04 sigma(3 1)= 4.42840386E-04
sigma(3 3)= -7.81845457E-04 sigma(2 1)= 3.86582354E-04
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
density residual= 6.515E-06 exceeds tolvrs= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 10, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 4.2560000, 5.3200000, ]
- [ 5.3200000, 0.0000000, 5.3200000, ]
- [ 5.3200000, 5.3200000, 1.0640000, ]
lattice_lengths: [ 6.81292, 7.52362, 7.59848, ]
lattice_angles: [ 53.552, 56.858, 56.485, ] # degrees, (23, 13, 12)
lattice_volume: 2.4693278E+02
convergence: {deltae: -1.541E-06, res2: 6.515E-06, residm: 3.905E-08, diffor: null, }
etotal : -8.62627195E+00
entropy : 0.00000000E+00
fermie : 1.33553714E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.94062755E-04, 3.86582354E-04, 4.42840386E-04, ]
- [ 3.86582354E-04, -7.67360188E-04, 1.00816481E-05, ]
- [ 4.42840386E-04, 1.00816481E-05, -7.81845457E-04, ]
pressure_GPa: 2.2000E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 2.4000E-01, 2.5000E-01, 2.6000E-01, As]
cartesian_forces: # hartree/bohr
- [ -7.57126201E-03, 2.42525604E-02, 3.08945103E-02, ]
- [ 7.57126201E-03, -2.42525604E-02, -3.08945103E-02, ]
force_length_stats: {min: 3.99997682E-02, max: 3.99997682E-02, mean: 3.99997682E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.90363 0.86441329
2 2.10392 3.02374037
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.436525435718767
Compensation charge over fine fft grid = -0.436767130344803
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.36118 -0.02425 -0.00005 -0.00005 0.00003 0.00176 0.00262 -0.00025
-0.02425 49.95395 0.00069 0.00091 -0.00020 -0.04852 -0.07011 0.00879
-0.00005 0.00069 0.07882 -0.00000 -0.00003 -0.11821 0.00005 0.00035
-0.00005 0.00091 -0.00000 0.07883 -0.00003 0.00005 -0.11824 0.00038
0.00003 -0.00020 -0.00003 -0.00003 0.07882 0.00035 0.00038 -0.11834
0.00176 -0.04852 -0.11821 0.00005 0.00035 36.12838 -0.00659 -0.02064
0.00262 -0.07011 0.00005 -0.11824 0.00038 -0.00659 36.12659 -0.02581
-0.00025 0.00879 0.00035 0.00038 -0.11834 -0.02064 -0.02581 36.15276
Atom # 2
-0.01765 -0.01901 0.00005 0.00004 -0.00003 0.00018 0.00016 -0.00010
-0.01901 -1.41238 0.00048 0.00042 -0.00028 0.00183 0.00163 -0.00105
0.00005 0.00048 -0.08063 0.00000 -0.00000 -0.26823 0.00002 -0.00001
0.00004 0.00042 0.00000 -0.08063 -0.00001 0.00002 -0.26820 -0.00003
-0.00003 -0.00028 -0.00000 -0.00001 -0.08061 -0.00001 -0.00003 -0.26813
0.00018 0.00183 -0.26823 0.00002 -0.00001 -0.98053 0.00007 -0.00001
0.00016 0.00163 0.00002 -0.26820 -0.00003 0.00007 -0.98045 -0.00008
-0.00010 -0.00105 -0.00001 -0.00003 -0.26813 -0.00001 -0.00008 -0.98015
Augmentation waves occupancies Rhoij:
Atom # 1
1.31450 0.00100 -0.06419 -0.09028 0.01410 0.00018 0.00025 -0.00001
0.00100 0.00000 0.00005 0.00006 -0.00004 -0.00000 -0.00000 0.00000
-0.06419 0.00005 0.99160 -0.02576 -0.08490 -0.00086 0.00003 0.00015
-0.09028 0.00006 -0.02576 0.98610 -0.10382 0.00003 -0.00085 0.00019
0.01410 -0.00004 -0.08490 -0.10382 1.08353 0.00012 0.00016 -0.00102
0.00018 -0.00000 -0.00086 0.00003 0.00012 0.00000 -0.00000 -0.00000
0.00025 -0.00000 0.00003 -0.00085 0.00016 -0.00000 0.00000 -0.00000
-0.00001 0.00000 0.00015 0.00019 -0.00102 -0.00000 -0.00000 0.00000
Atom # 2
1.53951 0.01075 0.04263 0.05903 -0.00489 -0.00534 -0.00778 -0.00013
0.01075 0.00037 -0.00282 -0.00419 0.00020 0.00015 0.00022 -0.00002
0.04263 -0.00282 2.09180 -0.02357 -0.08552 -0.11257 0.00278 0.00389
0.05903 -0.00419 -0.02357 2.07995 -0.09629 0.00270 -0.11114 0.00526
-0.00489 0.00020 -0.08552 -0.09629 2.11633 0.00356 0.00470 -0.12172
-0.00534 0.00015 -0.11257 0.00270 0.00356 0.00660 -0.00024 -0.00022
-0.00778 0.00022 0.00278 -0.11114 0.00470 -0.00024 0.00646 -0.00029
-0.00013 -0.00002 0.00389 0.00526 -0.12172 -0.00022 -0.00029 0.00750
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.100E-09; max= 39.048E-09
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.240000000000 0.250000000000 0.260000000000
rms dE/dt= 1.8420E-01; max dE/dt= 2.6711E-01; dE/dt below (all hartree)
1 -0.268041626407 -0.124456471401 -0.121788971239
2 0.267113756999 0.123702890432 0.121443561061
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.43576360234639 1.27248068286386 1.52585073033675
cartesian forces (hartree/bohr) at end:
1 -0.00757126201329 0.02425256035623 0.03089451030589
2 0.00757126201329 -0.02425256035623 -0.03089451030589
frms,max,avg= 2.3093877E-02 3.0894510E-02 -1.062E-06 1.915E-05 7.189E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.38932991369224 1.24711669121116 1.58865946124247
2 0.38932991369224 -1.24711669121116 -1.58865946124247
frms,max,avg= 1.1875348E+00 1.5886595E+00 -5.462E-05 9.846E-04 3.697E-03 e/A
length scales= 10.640000000000 10.640000000000 10.640000000000 bohr
= 5.630445499398 5.630445499398 5.630445499398 angstroms
prteigrs : about to open file t71o_DS10_EIG
Fermi (or HOMO) energy (hartree) = 0.13355 Average Vxc (hartree)= -0.37456
Eigenvalues (hartree) for nkpt= 16 k points:
kpt# 1, nband= 4, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.27307 -0.07499 0.00423 0.03536
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 10, }
comment : Components of total free energy in Hartree
kinetic : 3.37023101909806E+00
hartree : 6.89097799659915E-01
xc : -7.57798891727592E+00
Ewald energy : -9.02427477561960E+00
psp_core : 1.02189418686274E+00
local_psp : -1.55517501123499E+00
spherical_terms : 4.45248176166572E+00
total_energy : -8.62373393684408E+00
total_energy_eV : -2.34663734461973E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 10, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.08501548149409E-01
Ewald energy : -9.02427477561960E+00
psp_core : 1.02189418686274E+00
xc_dc : -4.24791262757581E+00
spherical_terms : 4.13252281930547E+00
total_energy_dc : -8.62627194517661E+00
total_energy_dc_eV : -2.34732797180950E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.94062755E-04 sigma(3 2)= 1.00816481E-05
sigma(2 2)= -7.67360188E-04 sigma(3 1)= 4.42840386E-04
sigma(3 3)= -7.81845457E-04 sigma(2 1)= 3.86582354E-04
-Cartesian components of stress tensor (GPa) [Pressure= 2.2000E+01 GPa]
- sigma(1 1)= -2.04200278E+01 sigma(3 2)= 2.96612279E-01
- sigma(2 2)= -2.25765124E+01 sigma(3 1)= 1.30288118E+01
- sigma(3 3)= -2.30026836E+01 sigma(2 1)= 1.13736436E+01
--- NONLOP YLM COUNTERS -----------------------------------------------------
Number of Calls in nonlop_ylm : NC = 2
total Number of Bands : NB = 64
| total count (TC) | TC/NC | TC/NC/NB
-----------------------------------------------------------------------------
opernla_ylm | 1280 | 640 | 10.0
opernla_ylm_mv(dgemv)| 4790 | 2395 | 37.4
opernlb_ylm_mv(dgemv)| 8044 | 4022 | 62.8
-----------------------------------------------------------------------------
--- FFT COUNTERS ------------------------------------------------------------
total Number of Bands : NB = 64
| total count (TC) | TC/NB
-----------------------------------------------------------------------------
fourdp | 45 |
fourwf | 4470 | 69.8
-----------------------------------------------------------------------------
================================================================================
== DATASET 11 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 11, }
dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 81, }
cutoff_energies: {ecut: 3.5, pawecutdg: 7.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 4.2560000 5.3200000 G(1)= -0.1146158 0.0916926 0.1146158
R(2)= 5.3200000 0.0000000 5.3200000 G(2)= 0.0962773 -0.1146158 0.0916926
R(3)= 5.3200000 5.3200000 1.0640000 G(3)= 0.0916926 0.1146158 -0.0916926
Unit cell volume ucvol= 2.4693278E+02 bohr^3
Angles (23,13,12)= 5.35523176E+01 5.68578887E+01 5.64848383E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 15
ecut(hartree)= 3.500 => boxcut(ratio)= 2.09700
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 20
ecut(hartree)= 7.000 => boxcut(ratio)= 2.01527
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 78.000 77.967
================================================================================
--- !BeginCycle
iteration_state: {dtset: 11, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.6200723785683 -8.620E+00 2.858E-02 3.866E-01
ETOT 2 -8.6278721833513 -7.800E-03 5.480E-07 5.167E-02
ETOT 3 -8.6262695014927 1.603E-03 1.775E-05 1.497E-03
ETOT 4 -8.6262704040334 -9.025E-07 1.271E-07 1.618E-04
ETOT 5 -8.6262719451765 -1.541E-06 3.905E-08 6.515E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.94062755E-04 sigma(3 2)= 1.00816481E-05
sigma(2 2)= -7.67360188E-04 sigma(3 1)= 4.42840386E-04
sigma(3 3)= -7.81845457E-04 sigma(2 1)= 3.86582354E-04
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
density residual= 6.515E-06 exceeds tolvrs= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 11, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 4.2560000, 5.3200000, ]
- [ 5.3200000, 0.0000000, 5.3200000, ]
- [ 5.3200000, 5.3200000, 1.0640000, ]
lattice_lengths: [ 6.81292, 7.52362, 7.59848, ]
lattice_angles: [ 53.552, 56.858, 56.485, ] # degrees, (23, 13, 12)
lattice_volume: 2.4693278E+02
convergence: {deltae: -1.541E-06, res2: 6.515E-06, residm: 3.905E-08, diffor: null, }
etotal : -8.62627195E+00
entropy : 0.00000000E+00
fermie : 1.33553714E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.94062755E-04, 3.86582354E-04, 4.42840386E-04, ]
- [ 3.86582354E-04, -7.67360188E-04, 1.00816481E-05, ]
- [ 4.42840386E-04, 1.00816481E-05, -7.81845457E-04, ]
pressure_GPa: 2.2000E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 2.4000E-01, 2.5000E-01, 2.6000E-01, As]
cartesian_forces: # hartree/bohr
- [ -7.57126201E-03, 2.42525604E-02, 3.08945103E-02, ]
- [ 7.57126201E-03, -2.42525604E-02, -3.08945103E-02, ]
force_length_stats: {min: 3.99997682E-02, max: 3.99997682E-02, mean: 3.99997682E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.90363 0.86441329
2 2.10392 3.02374037
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.436525435718978
Compensation charge over fine fft grid = -0.436767130345320
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.36118 -0.02425 -0.00005 -0.00005 0.00003 0.00176 0.00262 -0.00025
-0.02425 49.95395 0.00069 0.00091 -0.00020 -0.04852 -0.07011 0.00879
-0.00005 0.00069 0.07882 -0.00000 -0.00003 -0.11821 0.00005 0.00035
-0.00005 0.00091 -0.00000 0.07883 -0.00003 0.00005 -0.11824 0.00038
0.00003 -0.00020 -0.00003 -0.00003 0.07882 0.00035 0.00038 -0.11834
0.00176 -0.04852 -0.11821 0.00005 0.00035 36.12838 -0.00659 -0.02064
0.00262 -0.07011 0.00005 -0.11824 0.00038 -0.00659 36.12659 -0.02581
-0.00025 0.00879 0.00035 0.00038 -0.11834 -0.02064 -0.02581 36.15276
Atom # 2
-0.01765 -0.01901 0.00005 0.00004 -0.00003 0.00018 0.00016 -0.00010
-0.01901 -1.41238 0.00048 0.00042 -0.00028 0.00183 0.00163 -0.00105
0.00005 0.00048 -0.08063 0.00000 -0.00000 -0.26823 0.00002 -0.00001
0.00004 0.00042 0.00000 -0.08063 -0.00001 0.00002 -0.26820 -0.00003
-0.00003 -0.00028 -0.00000 -0.00001 -0.08061 -0.00001 -0.00003 -0.26813
0.00018 0.00183 -0.26823 0.00002 -0.00001 -0.98053 0.00007 -0.00001
0.00016 0.00163 0.00002 -0.26820 -0.00003 0.00007 -0.98045 -0.00008
-0.00010 -0.00105 -0.00001 -0.00003 -0.26813 -0.00001 -0.00008 -0.98015
Augmentation waves occupancies Rhoij:
Atom # 1
1.31450 0.00100 -0.06419 -0.09028 0.01410 0.00018 0.00025 -0.00001
0.00100 0.00000 0.00005 0.00006 -0.00004 -0.00000 -0.00000 0.00000
-0.06419 0.00005 0.99160 -0.02576 -0.08490 -0.00086 0.00003 0.00015
-0.09028 0.00006 -0.02576 0.98610 -0.10382 0.00003 -0.00085 0.00019
0.01410 -0.00004 -0.08490 -0.10382 1.08353 0.00012 0.00016 -0.00102
0.00018 -0.00000 -0.00086 0.00003 0.00012 0.00000 -0.00000 -0.00000
0.00025 -0.00000 0.00003 -0.00085 0.00016 -0.00000 0.00000 -0.00000
-0.00001 0.00000 0.00015 0.00019 -0.00102 -0.00000 -0.00000 0.00000
Atom # 2
1.53951 0.01075 0.04263 0.05903 -0.00489 -0.00534 -0.00778 -0.00013
0.01075 0.00037 -0.00282 -0.00419 0.00020 0.00015 0.00022 -0.00002
0.04263 -0.00282 2.09180 -0.02357 -0.08552 -0.11257 0.00278 0.00389
0.05903 -0.00419 -0.02357 2.07995 -0.09629 0.00270 -0.11114 0.00526
-0.00489 0.00020 -0.08552 -0.09629 2.11633 0.00356 0.00470 -0.12172
-0.00534 0.00015 -0.11257 0.00270 0.00356 0.00660 -0.00024 -0.00022
-0.00778 0.00022 0.00278 -0.11114 0.00470 -0.00024 0.00646 -0.00029
-0.00013 -0.00002 0.00389 0.00526 -0.12172 -0.00022 -0.00029 0.00750
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.100E-09; max= 39.048E-09
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.240000000000 0.250000000000 0.260000000000
rms dE/dt= 1.8420E-01; max dE/dt= 2.6711E-01; dE/dt below (all hartree)
1 -0.268041626413 -0.124456471405 -0.121788971242
2 0.267113757005 0.123702890436 0.121443561064
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.43576360234639 1.27248068286386 1.52585073033675
cartesian forces (hartree/bohr) at end:
1 -0.00757126201331 0.02425256035666 0.03089451030662
2 0.00757126201331 -0.02425256035666 -0.03089451030662
frms,max,avg= 2.3093877E-02 3.0894510E-02 -1.062E-06 1.915E-05 7.189E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.38932991369314 1.24711669123324 1.58865946127970
2 0.38932991369314 -1.24711669123324 -1.58865946127970
frms,max,avg= 1.1875348E+00 1.5886595E+00 -5.462E-05 9.846E-04 3.697E-03 e/A
length scales= 10.640000000000 10.640000000000 10.640000000000 bohr
= 5.630445499398 5.630445499398 5.630445499398 angstroms
prteigrs : about to open file t71o_DS11_EIG
Fermi (or HOMO) energy (hartree) = 0.13355 Average Vxc (hartree)= -0.37456
Eigenvalues (hartree) for nkpt= 16 k points:
kpt# 1, nband= 4, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.27307 -0.07499 0.00423 0.03536
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 11, }
comment : Components of total free energy in Hartree
kinetic : 3.37023101909953E+00
hartree : 6.89097799660814E-01
xc : -7.57798891727653E+00
Ewald energy : -9.02427477561960E+00
psp_core : 1.02189418686274E+00
local_psp : -1.55517501123505E+00
spherical_terms : 4.45248176166165E+00
total_energy : -8.62373393684645E+00
total_energy_eV : -2.34663734462038E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 11, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.08501548143120E-01
Ewald energy : -9.02427477561960E+00
psp_core : 1.02189418686274E+00
xc_dc : -4.24791262757660E+00
spherical_terms : 4.13252281930008E+00
total_energy_dc : -8.62627194517651E+00
total_energy_dc_eV : -2.34732797180947E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.94062755E-04 sigma(3 2)= 1.00816481E-05
sigma(2 2)= -7.67360188E-04 sigma(3 1)= 4.42840386E-04
sigma(3 3)= -7.81845457E-04 sigma(2 1)= 3.86582354E-04
-Cartesian components of stress tensor (GPa) [Pressure= 2.2000E+01 GPa]
- sigma(1 1)= -2.04200278E+01 sigma(3 2)= 2.96612279E-01
- sigma(2 2)= -2.25765124E+01 sigma(3 1)= 1.30288118E+01
- sigma(3 3)= -2.30026836E+01 sigma(2 1)= 1.13736436E+01
--- NONLOP YLM COUNTERS -----------------------------------------------------
Number of Calls in nonlop_ylm : NC = 2
total Number of Bands : NB = 64
| total count (TC) | TC/NC | TC/NC/NB
-----------------------------------------------------------------------------
opernla_ylm | 1280 | 640 | 10.0
opernla_ylm_mv | 4790 | 2395 | 37.4
opernlb_ylm_mv | 8044 | 4022 | 62.8
-----------------------------------------------------------------------------
--- FFT COUNTERS ------------------------------------------------------------
total Number of Bands : NB = 64
| total count (TC) | TC/NB
-----------------------------------------------------------------------------
fourdp | 45 |
fourwf | 4470 | 69.8
-----------------------------------------------------------------------------
================================================================================
== DATASET 12 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 12, }
dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 81, }
cutoff_energies: {ecut: 3.5, pawecutdg: 7.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 4.2560000 5.3200000 G(1)= -0.1146158 0.0916926 0.1146158
R(2)= 5.3200000 0.0000000 5.3200000 G(2)= 0.0962773 -0.1146158 0.0916926
R(3)= 5.3200000 5.3200000 1.0640000 G(3)= 0.0916926 0.1146158 -0.0916926
Unit cell volume ucvol= 2.4693278E+02 bohr^3
Angles (23,13,12)= 5.35523176E+01 5.68578887E+01 5.64848383E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 15
ecut(hartree)= 3.500 => boxcut(ratio)= 2.09700
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 20
ecut(hartree)= 7.000 => boxcut(ratio)= 2.01527
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 78.000 77.967
================================================================================
--- !BeginCycle
iteration_state: {dtset: 12, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.6200723785683 -8.620E+00 2.858E-02 3.866E-01
ETOT 2 -8.6278721833514 -7.800E-03 5.480E-07 5.167E-02
ETOT 3 -8.6262695014927 1.603E-03 1.775E-05 1.497E-03
ETOT 4 -8.6262704040334 -9.025E-07 1.271E-07 1.618E-04
ETOT 5 -8.6262719451766 -1.541E-06 3.905E-08 6.515E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.94062755E-04 sigma(3 2)= 1.00816481E-05
sigma(2 2)= -7.67360188E-04 sigma(3 1)= 4.42840386E-04
sigma(3 3)= -7.81845457E-04 sigma(2 1)= 3.86582354E-04
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
density residual= 6.515E-06 exceeds tolvrs= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 12, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 4.2560000, 5.3200000, ]
- [ 5.3200000, 0.0000000, 5.3200000, ]
- [ 5.3200000, 5.3200000, 1.0640000, ]
lattice_lengths: [ 6.81292, 7.52362, 7.59848, ]
lattice_angles: [ 53.552, 56.858, 56.485, ] # degrees, (23, 13, 12)
lattice_volume: 2.4693278E+02
convergence: {deltae: -1.541E-06, res2: 6.515E-06, residm: 3.905E-08, diffor: null, }
etotal : -8.62627195E+00
entropy : 0.00000000E+00
fermie : 1.33553714E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.94062755E-04, 3.86582354E-04, 4.42840386E-04, ]
- [ 3.86582354E-04, -7.67360188E-04, 1.00816481E-05, ]
- [ 4.42840386E-04, 1.00816481E-05, -7.81845457E-04, ]
pressure_GPa: 2.2000E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 2.4000E-01, 2.5000E-01, 2.6000E-01, As]
cartesian_forces: # hartree/bohr
- [ -7.57126201E-03, 2.42525604E-02, 3.08945103E-02, ]
- [ 7.57126201E-03, -2.42525604E-02, -3.08945103E-02, ]
force_length_stats: {min: 3.99997682E-02, max: 3.99997682E-02, mean: 3.99997682E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.90363 0.86441329
2 2.10392 3.02374037
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.436525435718769
Compensation charge over fine fft grid = -0.436767130345677
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.36118 -0.02425 -0.00005 -0.00005 0.00003 0.00176 0.00262 -0.00025
-0.02425 49.95395 0.00069 0.00091 -0.00020 -0.04852 -0.07011 0.00879
-0.00005 0.00069 0.07882 -0.00000 -0.00003 -0.11821 0.00005 0.00035
-0.00005 0.00091 -0.00000 0.07883 -0.00003 0.00005 -0.11824 0.00038
0.00003 -0.00020 -0.00003 -0.00003 0.07882 0.00035 0.00038 -0.11834
0.00176 -0.04852 -0.11821 0.00005 0.00035 36.12838 -0.00659 -0.02064
0.00262 -0.07011 0.00005 -0.11824 0.00038 -0.00659 36.12659 -0.02581
-0.00025 0.00879 0.00035 0.00038 -0.11834 -0.02064 -0.02581 36.15276
Atom # 2
-0.01765 -0.01901 0.00005 0.00004 -0.00003 0.00018 0.00016 -0.00010
-0.01901 -1.41238 0.00048 0.00042 -0.00028 0.00183 0.00163 -0.00105
0.00005 0.00048 -0.08063 0.00000 -0.00000 -0.26823 0.00002 -0.00001
0.00004 0.00042 0.00000 -0.08063 -0.00001 0.00002 -0.26820 -0.00003
-0.00003 -0.00028 -0.00000 -0.00001 -0.08061 -0.00001 -0.00003 -0.26813
0.00018 0.00183 -0.26823 0.00002 -0.00001 -0.98053 0.00007 -0.00001
0.00016 0.00163 0.00002 -0.26820 -0.00003 0.00007 -0.98045 -0.00008
-0.00010 -0.00105 -0.00001 -0.00003 -0.26813 -0.00001 -0.00008 -0.98015
Augmentation waves occupancies Rhoij:
Atom # 1
1.31450 0.00100 -0.06419 -0.09028 0.01410 0.00018 0.00025 -0.00001
0.00100 0.00000 0.00005 0.00006 -0.00004 -0.00000 -0.00000 0.00000
-0.06419 0.00005 0.99160 -0.02576 -0.08490 -0.00086 0.00003 0.00015
-0.09028 0.00006 -0.02576 0.98610 -0.10382 0.00003 -0.00085 0.00019
0.01410 -0.00004 -0.08490 -0.10382 1.08353 0.00012 0.00016 -0.00102
0.00018 -0.00000 -0.00086 0.00003 0.00012 0.00000 -0.00000 -0.00000
0.00025 -0.00000 0.00003 -0.00085 0.00016 -0.00000 0.00000 -0.00000
-0.00001 0.00000 0.00015 0.00019 -0.00102 -0.00000 -0.00000 0.00000
Atom # 2
1.53951 0.01075 0.04263 0.05903 -0.00489 -0.00534 -0.00778 -0.00013
0.01075 0.00037 -0.00282 -0.00419 0.00020 0.00015 0.00022 -0.00002
0.04263 -0.00282 2.09180 -0.02357 -0.08552 -0.11257 0.00278 0.00389
0.05903 -0.00419 -0.02357 2.07995 -0.09629 0.00270 -0.11114 0.00526
-0.00489 0.00020 -0.08552 -0.09629 2.11633 0.00356 0.00470 -0.12172
-0.00534 0.00015 -0.11257 0.00270 0.00356 0.00660 -0.00024 -0.00022
-0.00778 0.00022 0.00278 -0.11114 0.00470 -0.00024 0.00646 -0.00029
-0.00013 -0.00002 0.00389 0.00526 -0.12172 -0.00022 -0.00029 0.00750
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.100E-09; max= 39.048E-09
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.240000000000 0.250000000000 0.260000000000
rms dE/dt= 1.8420E-01; max dE/dt= 2.6711E-01; dE/dt below (all hartree)
1 -0.268041626409 -0.124456471402 -0.121788971240
2 0.267113757001 0.123702890433 0.121443561062
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.43576360234639 1.27248068286386 1.52585073033675
cartesian forces (hartree/bohr) at end:
1 -0.00757126201330 0.02425256035637 0.03089451030614
2 0.00757126201330 -0.02425256035637 -0.03089451030614
frms,max,avg= 2.3093877E-02 3.0894510E-02 -1.062E-06 1.915E-05 7.189E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.38932991369283 1.24711669121850 1.58865946125505
2 0.38932991369283 -1.24711669121850 -1.58865946125505
frms,max,avg= 1.1875348E+00 1.5886595E+00 -5.462E-05 9.846E-04 3.697E-03 e/A
length scales= 10.640000000000 10.640000000000 10.640000000000 bohr
= 5.630445499398 5.630445499398 5.630445499398 angstroms
prteigrs : about to open file t71o_DS12_EIG
Fermi (or HOMO) energy (hartree) = 0.13355 Average Vxc (hartree)= -0.37456
Eigenvalues (hartree) for nkpt= 16 k points:
kpt# 1, nband= 4, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.27307 -0.07499 0.00423 0.03536
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 12, }
comment : Components of total free energy in Hartree
kinetic : 3.37023101909750E+00
hartree : 6.89097799660828E-01
xc : -7.57798891727640E+00
Ewald energy : -9.02427477561960E+00
psp_core : 1.02189418686274E+00
local_psp : -1.55517501123556E+00
spherical_terms : 4.45248176166289E+00
total_energy : -8.62373393684759E+00
total_energy_eV : -2.34663734462069E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 12, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.08501548146311E-01
Ewald energy : -9.02427477561960E+00
psp_core : 1.02189418686274E+00
xc_dc : -4.24791262757664E+00
spherical_terms : 4.13252281930322E+00
total_energy_dc : -8.62627194517659E+00
total_energy_dc_eV : -2.34732797180949E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.94062755E-04 sigma(3 2)= 1.00816481E-05
sigma(2 2)= -7.67360188E-04 sigma(3 1)= 4.42840386E-04
sigma(3 3)= -7.81845457E-04 sigma(2 1)= 3.86582354E-04
-Cartesian components of stress tensor (GPa) [Pressure= 2.2000E+01 GPa]
- sigma(1 1)= -2.04200278E+01 sigma(3 2)= 2.96612279E-01
- sigma(2 2)= -2.25765124E+01 sigma(3 1)= 1.30288118E+01
- sigma(3 3)= -2.30026836E+01 sigma(2 1)= 1.13736436E+01
--- NONLOP YLM COUNTERS -----------------------------------------------------
Number of Calls in nonlop_ylm : NC = 2
total Number of Bands : NB = 64
| total count (TC) | TC/NC | TC/NC/NB
-----------------------------------------------------------------------------
opernla_ylm | 6070 | 3035 | 47.4
opernlb_ylm | 8044 | 4022 | 62.8
-----------------------------------------------------------------------------
--- FFT COUNTERS ------------------------------------------------------------
total Number of Bands : NB = 64
| total count (TC) | TC/NB
-----------------------------------------------------------------------------
fourdp | 45 |
fourwf | 4470 | 69.8
-----------------------------------------------------------------------------
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0640000000E+01 1.0640000000E+01 1.0640000000E+01 Bohr
amu 2.69815390E+01 7.49215900E+01
cprj_in_memory1 2
cprj_in_memory2 2
cprj_in_memory3 2
cprj_in_memory4 2
cprj_in_memory5 2
cprj_in_memory6 2
cprj_in_memory7 2
cprj_in_memory8 2
cprj_in_memory9 2
cprj_in_memory10 0
cprj_in_memory11 0
cprj_in_memory12 0
ecut 3.50000000E+00 Hartree
etotal1 -8.6262719452E+00
etotal2 -8.6262719452E+00
etotal3 -8.6262719452E+00
etotal4 -8.6262719452E+00
etotal5 -8.6262719452E+00
etotal6 -8.6262719452E+00
etotal7 -8.6262719452E+00
etotal8 -8.6262719452E+00
etotal9 -8.6262719452E+00
etotal10 -8.6262719452E+00
etotal11 -8.6262719452E+00
etotal12 -8.6262719452E+00
fcart1 -7.5712620133E-03 2.4252560356E-02 3.0894510306E-02
7.5712620133E-03 -2.4252560356E-02 -3.0894510306E-02
fcart2 -7.5712620133E-03 2.4252560356E-02 3.0894510306E-02
7.5712620133E-03 -2.4252560356E-02 -3.0894510306E-02
fcart3 -7.5712620133E-03 2.4252560356E-02 3.0894510306E-02
7.5712620133E-03 -2.4252560356E-02 -3.0894510306E-02
fcart4 -7.5712620133E-03 2.4252560356E-02 3.0894510306E-02
7.5712620133E-03 -2.4252560356E-02 -3.0894510306E-02
fcart5 -7.5712620133E-03 2.4252560356E-02 3.0894510306E-02
7.5712620133E-03 -2.4252560356E-02 -3.0894510306E-02
fcart6 -7.5712620133E-03 2.4252560356E-02 3.0894510306E-02
7.5712620133E-03 -2.4252560356E-02 -3.0894510306E-02
fcart7 -7.5712620133E-03 2.4252560356E-02 3.0894510306E-02
7.5712620133E-03 -2.4252560356E-02 -3.0894510306E-02
fcart8 -7.5712620133E-03 2.4252560356E-02 3.0894510306E-02
7.5712620133E-03 -2.4252560356E-02 -3.0894510306E-02
fcart9 -7.5712620133E-03 2.4252560356E-02 3.0894510306E-02
7.5712620133E-03 -2.4252560356E-02 -3.0894510306E-02
fcart10 -7.5712620133E-03 2.4252560356E-02 3.0894510306E-02
7.5712620133E-03 -2.4252560356E-02 -3.0894510306E-02
fcart11 -7.5712620133E-03 2.4252560357E-02 3.0894510307E-02
7.5712620133E-03 -2.4252560357E-02 -3.0894510307E-02
fcart12 -7.5712620133E-03 2.4252560356E-02 3.0894510306E-02
7.5712620133E-03 -2.4252560356E-02 -3.0894510306E-02
- fftalg 312
fft_count 1
ixc -1012
jdtset 1 2 3 4 5 6 7 8 9 10
11 12
kpt -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 1.92698596E+01
P mkmem 16
natom 2
nband 4
ndtset 12
ngfft 12 15 15
ngfftdg 18 18 20
nkpt 16
nloc_alg1 2
nloc_alg2 3
nloc_alg3 4
nloc_alg4 5
nloc_alg5 6
nloc_alg6 7
nloc_alg7 8
nloc_alg8 9
nloc_alg9 10
nloc_alg10 2
nloc_alg11 3
nloc_alg12 4
nonlop_ylm_count 1
nstep 5
nsym 1
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000
pawecutdg 7.00000000E+00 Hartree
rprim 0.0000000000E+00 4.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 1.0000000000E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 1
strten1 -6.9406275502E-04 -7.6736018784E-04 -7.8184545721E-04
1.0081648133E-05 4.4284038594E-04 3.8658235450E-04
strten2 -6.9406275500E-04 -7.6736018783E-04 -7.8184545719E-04
1.0081648132E-05 4.4284038594E-04 3.8658235449E-04
strten3 -6.9406275501E-04 -7.6736018783E-04 -7.8184545719E-04
1.0081648133E-05 4.4284038594E-04 3.8658235449E-04
strten4 -6.9406275502E-04 -7.6736018784E-04 -7.8184545720E-04
1.0081648133E-05 4.4284038594E-04 3.8658235450E-04
strten5 -6.9406275502E-04 -7.6736018783E-04 -7.8184545720E-04
1.0081648133E-05 4.4284038594E-04 3.8658235450E-04
strten6 -6.9406275500E-04 -7.6736018782E-04 -7.8184545719E-04
1.0081648132E-05 4.4284038594E-04 3.8658235449E-04
strten7 -6.9406275500E-04 -7.6736018783E-04 -7.8184545719E-04
1.0081648132E-05 4.4284038594E-04 3.8658235449E-04
strten8 -6.9406275501E-04 -7.6736018783E-04 -7.8184545719E-04
1.0081648133E-05 4.4284038594E-04 3.8658235449E-04
strten9 -6.9406275502E-04 -7.6736018783E-04 -7.8184545720E-04
1.0081648133E-05 4.4284038594E-04 3.8658235450E-04
strten10 -6.9406275501E-04 -7.6736018783E-04 -7.8184545719E-04
1.0081648133E-05 4.4284038594E-04 3.8658235449E-04
strten11 -6.9406275504E-04 -7.6736018785E-04 -7.8184545721E-04
1.0081648134E-05 4.4284038594E-04 3.8658235450E-04
strten12 -6.9406275502E-04 -7.6736018784E-04 -7.8184545721E-04
1.0081648133E-05 4.4284038594E-04 3.8658235450E-04
tolvrs 1.00000000E-12
typat 1 2
useylm 1
wtk 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4357636023E+00 1.2724806829E+00 1.5258507303E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.7132000000E+00 2.4046400000E+00 2.8834400000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.4000000000E-01 2.5000000000E-01 2.6000000000E-01
znucl 13.00000 33.00000
================================================================================
- 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= 7.8 wall= 8.1
================================================================================
Calculation completed.
.Delivered 72 WARNINGs and 17 COMMENTs to log file.
+Overall time at end (sec) : cpu= 7.8 wall= 8.1
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