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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h10 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v5_t42/t42.abi
- output file -> t42.abo
- root for input files -> t42i
- root for output files -> t42o
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 = 7 lmnmax = 2
lnmax = 2 mgfft = 45 mpssoang = 2 mqgrid = 3001
natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 4
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 1
mpw = 2521 nfft = 91125 nkpt = 1
================================================================================
P This job should need less than 27.891 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.194 Mbytes ; DEN or POT disk file : 0.697 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 = 7 lmnmax = 2
lnmax = 2 mgfft = 45 mpssoang = 2 mqgrid = 3001
natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 4
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 1
mpw = 2521 nfft = 91125 nkpt = 1
================================================================================
P This job should need less than 27.891 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.194 Mbytes ; DEN or POT disk file : 0.697 Mbytes.
================================================================================
DATASET 21 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 21.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 45 mpssoang = 2 mqgrid = 3001
natom = 7 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 4
occopt = 1 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 1
mpw = 2521 nfft = 91125 nkpt = 1
================================================================================
P This job should need less than 28.117 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.310 Mbytes ; DEN or POT disk file : 0.697 Mbytes.
================================================================================
DATASET 22 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 22.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 45 mpssoang = 2 mqgrid = 3001
natom = 7 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 4
occopt = 1 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 1
mpw = 2521 nfft = 91125 nkpt = 1
================================================================================
P This job should need less than 28.117 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.310 Mbytes ; DEN or POT disk file : 0.697 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.5000000000E+01 1.5000000000E+01 1.5000000000E+01 Bohr
amu 1.40067400E+01 1.40067400E+01 1.20110000E+01
1.00794000E+00
cellcharge11 0.00000000E+00
cellcharge12 1.00000000E+00
cellcharge21 0.00000000E+00
cellcharge22 1.00000000E+00
diemac 2.00000000E+00
ecut 1.00000000E+01 Hartree
- fftalg 512
istwfk 2
jdtset 11 12 21 22
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 1.50000000E+04
P mkmem 1
natom11 4
natom12 4
natom21 7
natom22 7
nband11 5
nband12 5
nband21 8
nband22 8
ndtset 4
ngfft 45 45 45
nkpt 1
nsym 1
ntypat 4
occ11 2.000000 2.000000 2.000000 2.000000 0.000000
occ12 2.000000 2.000000 2.000000 2.000000 0.000000
occ21 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000
occ22 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000
spgroup 1
toldfe 1.00000000E-06 Hartree
typat11 1 4 4 4
typat12 2 4 4 4
typat21 1 3 4 4 4 4 4
typat22 2 3 4 4 4 4 4
xangst11 -2.6816281699E+00 3.1381646512E+00 -1.1068275904E+00
-3.5277729310E+00 3.3316289939E+00 -5.5593817802E-01
-2.0456174915E+00 2.5850037204E+00 -5.1826201805E-01
-2.2236402176E+00 4.0376287585E+00 -1.3020840825E+00
xangst12 -2.6816281699E+00 3.1381646512E+00 -1.1068275904E+00
-3.5277729310E+00 3.3316289939E+00 -5.5593817802E-01
-2.0456174915E+00 2.5850037204E+00 -5.1826201805E-01
-2.2236402176E+00 4.0376287585E+00 -1.3020840825E+00
xangst21 -2.9443525922E+00 3.3075006024E+00 -1.0414038248E+00
-1.9829167317E+00 2.4528488495E+00 -3.5969768918E-01
-3.4644504855E+00 3.8928836487E+00 -3.7774550494E-01
-2.4831739436E+00 3.9310163027E+00 -1.7138532425E+00
-1.4760778756E+00 1.8140456205E+00 -1.1001690507E+00
-2.5191423499E+00 1.7824154281E+00 3.3033112377E-01
-1.2012136226E+00 2.9848863531E+00 2.2197184926E-01
xangst22 -2.9443525922E+00 3.3075006024E+00 -1.0414038248E+00
-1.9829167317E+00 2.4528488495E+00 -3.5969768918E-01
-3.4644504855E+00 3.8928836487E+00 -3.7774550494E-01
-2.4831739436E+00 3.9310163027E+00 -1.7138532425E+00
-1.4760778756E+00 1.8140456205E+00 -1.1001690507E+00
-2.5191423499E+00 1.7824154281E+00 3.3033112377E-01
-1.2012136226E+00 2.9848863531E+00 2.2197184926E-01
xcart11 -5.0675428313E+00 5.9302717507E+00 -2.0916010222E+00
-6.6665246986E+00 6.2958663749E+00 -1.0505709033E+00
-3.8656568316E+00 4.8849490840E+00 -9.7937327919E-01
-4.2020710293E+00 7.6300125798E+00 -2.4605823179E+00
xcart12 -5.0675428313E+00 5.9302717507E+00 -2.0916010222E+00
-6.6665246986E+00 6.2958663749E+00 -1.0505709033E+00
-3.8656568316E+00 4.8849490840E+00 -9.7937327919E-01
-4.2020710293E+00 7.6300125798E+00 -2.4605823179E+00
xcart21 -5.5640200379E+00 6.2502703229E+00 -1.9679680226E+00
-3.7471695672E+00 4.6352125709E+00 -6.7973012318E-01
-6.5468626185E+00 7.3564839632E+00 -7.1383555227E-01
-4.6925186937E+00 7.4285442360E+00 -3.2387132603E+00
-2.7893829357E+00 3.4280494153E+00 -2.0790182057E+00
-4.7604891311E+00 3.3682770141E+00 6.2423535709E-01
-2.2699647738E+00 5.6406177451E+00 4.1946600431E-01
xcart22 -5.5640200379E+00 6.2502703229E+00 -1.9679680226E+00
-3.7471695672E+00 4.6352125709E+00 -6.7973012318E-01
-6.5468626185E+00 7.3564839632E+00 -7.1383555227E-01
-4.6925186937E+00 7.4285442360E+00 -3.2387132603E+00
-2.7893829357E+00 3.4280494153E+00 -2.0790182057E+00
-4.7604891311E+00 3.3682770141E+00 6.2423535709E-01
-2.2699647738E+00 5.6406177451E+00 4.1946600431E-01
xred11 -3.3783618876E-01 3.9535145004E-01 -1.3944006815E-01
-4.4443497991E-01 4.1972442499E-01 -7.0038060218E-02
-2.5771045544E-01 3.2566327227E-01 -6.5291551946E-02
-2.8013806862E-01 5.0866750532E-01 -1.6403882119E-01
xred12 -3.3783618876E-01 3.9535145004E-01 -1.3944006815E-01
-4.4443497991E-01 4.1972442499E-01 -7.0038060218E-02
-2.5771045544E-01 3.2566327227E-01 -6.5291551946E-02
-2.8013806862E-01 5.0866750532E-01 -1.6403882119E-01
xred21 -3.7093466919E-01 4.1668468819E-01 -1.3119786817E-01
-2.4981130448E-01 3.0901417139E-01 -4.5315341545E-02
-4.3645750790E-01 4.9043226422E-01 -4.7589036818E-02
-3.1283457958E-01 4.9523628240E-01 -2.1591421735E-01
-1.8595886238E-01 2.2853662769E-01 -1.3860121371E-01
-3.1736594207E-01 2.2455180094E-01 4.1615690473E-02
-1.5133098492E-01 3.7604118301E-01 2.7964400287E-02
xred22 -3.7093466919E-01 4.1668468819E-01 -1.3119786817E-01
-2.4981130448E-01 3.0901417139E-01 -4.5315341545E-02
-4.3645750790E-01 4.9043226422E-01 -4.7589036818E-02
-3.1283457958E-01 4.9523628240E-01 -2.1591421735E-01
-1.8595886238E-01 2.2853662769E-01 -1.3860121371E-01
-3.1736594207E-01 2.2455180094E-01 4.1615690473E-02
-1.5133098492E-01 3.7604118301E-01 2.7964400287E-02
znucl 7.00000 7.00000 6.00000 1.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 11.
chkinp: Checking input parameters for consistency, jdtset= 12.
chkinp: Checking input parameters for consistency, jdtset= 21.
chkinp: Checking input parameters for consistency, jdtset= 22.
================================================================================
== DATASET 11 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 11, }
dimensions: {natom: 4, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2521, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
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: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 15.0000000 0.0000000 0.0000000 G(1)= 0.0666667 0.0000000 0.0000000
R(2)= 0.0000000 15.0000000 0.0000000 G(2)= 0.0000000 0.0666667 0.0000000
R(3)= 0.0000000 0.0000000 15.0000000 G(3)= 0.0000000 0.0000000 0.0666667
Unit cell volume ucvol= 3.3750000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 45 45 45
ecut(hartree)= 10.000 => boxcut(ratio)= 2.06061
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/7n.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/7n.pspnc
- Troullier-Martins psp for element N Thu Oct 27 17:29:45 EDT 1994
- 7.00000 5.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 9.676 16.205 1 1.4975844 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 17.792 24.348 0 1.4975844 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.67622446232424 2.19275283188720 0.59171052714445 rchrg,fchrg,qchrg
pspatm : epsatm= 1.31070843
--- l ekb(1:nproj) -->
0 5.141679
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/7n.1s.psp_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/7n.1s.psp_mod
- N, exnc+self, no core, rcs=rcp=1.25, ecut 48/60 Core Shift : 1s1 2s2 2p3
- 7.00000 6.00000 980722 znucl, zion, pspdat
4 3 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 0.000 0.000 2 1.2533577 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 0 1.2533577 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
pspatm : epsatm= 0.32777737
--- l ekb(1:nproj) -->
0 11.262967 16.448089
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 10.372 24.987 1 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 15.431 21.987 0 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.83985002509544 0.99012430797080 0.51184907750884 rchrg,fchrg,qchrg
pspatm : epsatm= 0.92590353
--- l ekb(1:nproj) -->
0 4.921466
pspatm: atomic psp has been read and splines computed
- pspini: atom type 4 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/1h.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/1h.pspnc
- Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994
- 1.00000 1.00000 940714 znucl, zion, pspdat
1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
Note: local psp for atom with Z= 1.0
pspatm : epsatm= 0.04198703
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
1.14933561E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 5041.000 5041.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 11, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -11.666618842078 -1.167E+01 5.301E-02 1.813E+01
ETOT 2 -11.718375673399 -5.176E-02 9.996E-07 3.798E+01
ETOT 3 -11.754563260078 -3.619E-02 2.054E-04 6.502E+00
ETOT 4 -11.755626024160 -1.063E-03 1.986E-06 1.893E+00
ETOT 5 -11.756773977861 -1.148E-03 1.441E-05 1.502E-01
ETOT 6 -11.756857909315 -8.393E-05 7.137E-07 2.085E-03
ETOT 7 -11.756858500033 -5.907E-07 7.834E-08 1.163E-04
ETOT 8 -11.756858509018 -8.984E-09 4.585E-09 1.468E-05
At SCF step 8, etot is converged :
for the second time, diff in etot= 8.984E-09 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.39827634E-04 sigma(3 2)= 8.64239937E-06
sigma(2 2)= 1.43042630E-04 sigma(3 1)= 3.91288271E-06
sigma(3 3)= 1.53080427E-04 sigma(2 1)= 2.41080823E-06
--- !ResultsGS
iteration_state: {dtset: 11, }
comment : Summary of ground state results
lattice_vectors:
- [ 15.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 15.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 15.0000000, ]
lattice_lengths: [ 15.00000, 15.00000, 15.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.3750000E+03
convergence: {deltae: -8.984E-09, res2: 1.468E-05, residm: 4.585E-09, diffor: null, }
etotal : -1.17568585E+01
entropy : 0.00000000E+00
fermie : -2.13981534E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.39827634E-04, 2.41080823E-06, 3.91288271E-06, ]
- [ 2.41080823E-06, 1.43042630E-04, 8.64239937E-06, ]
- [ 3.91288271E-06, 8.64239937E-06, 1.53080427E-04, ]
pressure_GPa: -4.2754E+00
xred :
- [ -3.3784E-01, 3.9535E-01, -1.3944E-01, N]
- [ -4.4443E-01, 4.1972E-01, -7.0038E-02, H]
- [ -2.5771E-01, 3.2566E-01, -6.5292E-02, H]
- [ -2.8014E-01, 5.0867E-01, -1.6404E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.18425111E-02, -2.69872711E-02, -4.72936370E-02, ]
- [ -1.97790788E-02, 9.01469264E-03, 2.15550752E-02, ]
- [ 1.82827794E-02, -9.42768453E-03, 2.26283706E-02, ]
- [ 1.33388104E-02, 2.74002629E-02, 3.11019127E-03, ]
force_length_stats: {min: 3.05807851E-02, max: 5.57247339E-02, mean: 3.68876062E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 5.45803105
2 2.00000 2.54173619
3 2.00000 2.56813186
4 2.00000 2.55527082
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.505E-10; max= 45.845E-10
reduced coordinates (array xred) for 4 atoms
-0.337836188756 0.395351450045 -0.139440068145
-0.444434979906 0.419724424990 -0.070038060218
-0.257710455438 0.325663272270 -0.065291551946
-0.280138068622 0.508667505322 -0.164038821194
rms dE/dt= 3.3305E-01; max dE/dt= 7.1024E-01; dE/dt below (all hartree)
1 0.178766214839 0.406032695277 0.710238614785
2 0.297814729470 -0.133996760035 -0.322492067640
3 -0.273113143445 0.142638897474 -0.338591499218
4 -0.198953608703 -0.409780314735 -0.045818809382
cartesian coordinates (angstrom) at end:
1 -2.68162816990000 3.13816465120000 -1.10682759040000
2 -3.52777293100000 3.33162899390000 -0.55593817802000
3 -2.04561749150000 2.58500372040000 -0.51826201805000
4 -2.22364021760000 4.03762875850000 -1.30208408250000
cartesian forces (hartree/bohr) at end:
1 -0.01184251111992 -0.02698727105214 -0.04729363700994
2 -0.01977907876198 0.00901469263536 0.02155507515177
3 0.01828277943238 -0.00942768453192 0.02262837059029
4 0.01333881044952 0.02740026294870 0.00311019126789
frms,max,avg= 2.2203415E-02 4.7293637E-02 -7.524E-05 -8.158E-05 -5.560E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.60896635516334 -1.38774115742866 -2.43193639091548
2 -1.01708103798235 0.46355409435386 1.10840643656750
3 0.94013823930122 -0.48479098975680 1.16359750243083
4 0.68590915384447 1.40897805283161 0.15993245191714
frms,max,avg= 1.1417454E+00 2.4319364E+00 -3.869E-03 -4.195E-03 -2.859E-03 e/A
length scales= 15.000000000000 15.000000000000 15.000000000000 bohr
= 7.937658128850 7.937658128850 7.937658128850 angstroms
prteigrs : about to open file t42o_DS11_EIG
Fermi (or HOMO) energy (hartree) = -0.21398 Average Vxc (hartree)= -0.04672
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.82621 -0.40023 -0.40019 -0.21398 -0.03655
--- !EnergyTerms
iteration_state : {dtset: 11, }
comment : Components of total free energy in Hartree
kinetic : 7.50335422872850E+00
hartree : 1.13428653641268E+01
xc : -3.97052207247644E+00
Ewald energy : 2.67764032712549E+00
psp_core : 3.40543885840651E-03
local_psp : -3.07880527035324E+01
non_local_psp : 1.47445090815201E+00
total_energy : -1.17568585090177E+01
total_energy_eV : -3.19920389876587E+02
band_energy : -3.68121933130484E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.39827634E-04 sigma(3 2)= 8.64239937E-06
sigma(2 2)= 1.43042630E-04 sigma(3 1)= 3.91288271E-06
sigma(3 3)= 1.53080427E-04 sigma(2 1)= 2.41080823E-06
-Cartesian components of stress tensor (GPa) [Pressure= -4.2754E+00 GPa]
- sigma(1 1)= 4.11387034E+00 sigma(3 2)= 2.54268125E-01
- sigma(2 2)= 4.20845877E+00 sigma(3 1)= 1.15120965E-01
- sigma(3 3)= 4.50378089E+00 sigma(2 1)= 7.09284149E-02
================================================================================
== DATASET 12 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 12, }
dimensions: {natom: 4, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2521, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 1.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 15.0000000 0.0000000 0.0000000 G(1)= 0.0666667 0.0000000 0.0000000
R(2)= 0.0000000 15.0000000 0.0000000 G(2)= 0.0000000 0.0666667 0.0000000
R(3)= 0.0000000 0.0000000 15.0000000 G(3)= 0.0000000 0.0000000 0.0666667
Unit cell volume ucvol= 3.3750000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 45 45 45
ecut(hartree)= 10.000 => boxcut(ratio)= 2.06061
4.08364610E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 5041.000 5041.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 12, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -14.828552183404 -1.483E+01 3.578E-02 1.223E+03
ETOT 2 -15.296697422031 -4.681E-01 9.322E-05 4.805E+02
ETOT 3 -15.907435476411 -6.107E-01 1.715E-02 1.002E+01
ETOT 4 -15.908783913623 -1.348E-03 2.809E-05 1.247E+00
ETOT 5 -15.908713117637 7.080E-05 6.169E-06 1.646E-01
ETOT 6 -15.908788095029 -7.498E-05 1.249E-06 1.440E-02
ETOT 7 -15.908797483431 -9.388E-06 2.574E-07 2.351E-04
ETOT 8 -15.908797539339 -5.591E-08 1.244E-08 1.259E-05
ETOT 9 -15.908797545083 -5.744E-09 1.330E-09 3.917E-07
At SCF step 9, etot is converged :
for the second time, diff in etot= 5.744E-09 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.16919816E-04 sigma(3 2)= 1.30534228E-05
sigma(2 2)= 2.22556428E-04 sigma(3 1)= 5.93052769E-06
sigma(3 3)= 2.39057941E-04 sigma(2 1)= 3.55511235E-06
--- !ResultsGS
iteration_state: {dtset: 12, }
comment : Summary of ground state results
lattice_vectors:
- [ 15.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 15.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 15.0000000, ]
lattice_lengths: [ 15.00000, 15.00000, 15.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.3750000E+03
convergence: {deltae: -5.744E-09, res2: 3.917E-07, residm: 1.330E-09, diffor: null, }
etotal : -1.59087975E+01
entropy : 0.00000000E+00
fermie : -4.88750362E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.16919816E-04, 3.55511235E-06, 5.93052769E-06, ]
- [ 3.55511235E-06, 2.22556428E-04, 1.30534228E-05, ]
- [ 5.93052769E-06, 1.30534228E-05, 2.39057941E-04, ]
pressure_GPa: -6.6544E+00
xred :
- [ -3.3784E-01, 3.9535E-01, -1.3944E-01, N]
- [ -4.4443E-01, 4.1972E-01, -7.0038E-02, H]
- [ -2.5771E-01, 3.2566E-01, -6.5292E-02, H]
- [ -2.8014E-01, 5.0867E-01, -1.6404E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.44387633E-02, -3.32996530E-02, -5.82805074E-02, ]
- [ -2.35497157E-02, 1.11378342E-02, 2.64287588E-02, ]
- [ 2.18751461E-02, -1.10190842E-02, 2.76489489E-02, ]
- [ 1.61133328E-02, 3.31809029E-02, 4.20279977E-03, ]
force_length_stats: {min: 3.69378750E-02, max: 6.86583011E-02, mean: 4.49577178E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 6.23109412
2 2.00000 2.73099174
3 2.00000 2.76717253
4 2.00000 2.74864101
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 54.813E-11; max= 13.301E-10
reduced coordinates (array xred) for 4 atoms
-0.337836188756 0.395351450045 -0.139440068145
-0.444434979906 0.419724424990 -0.070038060218
-0.257710455438 0.325663272270 -0.065291551946
-0.280138068622 0.508667505322 -0.164038821194
rms dE/dt= 4.0698E-01; max dE/dt= 8.7407E-01; dE/dt below (all hartree)
1 0.216499342360 0.499424298746 0.874072696360
2 0.353163628989 -0.167138007776 -0.396566295696
3 -0.328209298346 0.165215766738 -0.414869147125
4 -0.241782098965 -0.497784039761 -0.063176910977
cartesian coordinates (angstrom) at end:
1 -2.68162816990000 3.13816465120000 -1.10682759040000
2 -3.52777293100000 3.33162899390000 -0.55593817802000
3 -2.04561749150000 2.58500372040000 -0.51826201805000
4 -2.22364021760000 4.03762875850000 -1.30208408250000
cartesian forces (hartree/bohr) at end:
1 -0.01443876325671 -0.03329965295064 -0.05828050738130
2 -0.02354971569860 0.01113783415088 0.02642875875576
3 0.02187514612369 -0.01101908415006 0.02764894885103
4 0.01611333283162 0.03318090294982 0.00420279977450
frms,max,avg= 2.7132029E-02 5.8280507E-02 5.474E-06 4.700E-06 8.994E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.74247099660412 -1.71233685830691 -2.99690393343609
2 -1.21097496881214 0.57273041153092 1.35902130283089
3 1.12486514631147 -0.56662404148457 1.42176599501638
4 0.82858081910478 1.70623048826057 0.21611663558882
frms,max,avg= 1.3951849E+00 2.9969039E+00 2.815E-04 2.417E-04 4.625E-04 e/A
length scales= 15.000000000000 15.000000000000 15.000000000000 bohr
= 7.937658128850 7.937658128850 7.937658128850 angstroms
prteigrs : about to open file t42o_DS12_EIG
Fermi (or HOMO) energy (hartree) = -0.48875 Average Vxc (hartree)= -0.03754
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.23394 -0.66309 -0.66300 -0.48875 -0.12988
Calculation was performed for a charged system with PBC
You may consider including the monopole correction to the total energy
The correction is to be divided by the dielectric constant
--- !EnergyTerms
iteration_state : {dtset: 12, }
comment : Components of total free energy in Hartree
kinetic : 9.26033140549126E+00
hartree : 1.36185765390673E+01
xc : -3.82440365497974E+00
Ewald energy : 2.62103185968924E+00
psp_core : 1.20996921572499E-03
local_psp : -3.98431927137572E+01
non_local_psp : 2.25764905019026E+00
total_energy : -1.59087975450832E+01
total_energy_eV : -4.32900396750284E+02
band_energy : -6.09757173876176E+00
monopole_correction : 9.45765826493538E-02
monopole_correction_eV: 2.57355969463858E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.16919816E-04 sigma(3 2)= 1.30534228E-05
sigma(2 2)= 2.22556428E-04 sigma(3 1)= 5.93052769E-06
sigma(3 3)= 2.39057941E-04 sigma(2 1)= 3.55511235E-06
-Cartesian components of stress tensor (GPa) [Pressure= -6.6544E+00 GPa]
- sigma(1 1)= 6.38200025E+00 sigma(3 2)= 3.84044893E-01
- sigma(2 2)= 6.54783508E+00 sigma(3 1)= 1.74482119E-01
- sigma(3 3)= 7.03332626E+00 sigma(2 1)= 1.04594999E-01
================================================================================
== DATASET 21 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 21, }
dimensions: {natom: 7, nkpt: 1, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2521, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 1.40000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 15.0000000 0.0000000 0.0000000 G(1)= 0.0666667 0.0000000 0.0000000
R(2)= 0.0000000 15.0000000 0.0000000 G(2)= 0.0000000 0.0666667 0.0000000
R(3)= 0.0000000 0.0000000 15.0000000 G(3)= 0.0000000 0.0000000 0.0666667
Unit cell volume ucvol= 3.3750000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 45 45 45
ecut(hartree)= 10.000 => boxcut(ratio)= 2.06061
3.42516595E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 5041.000 5041.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 21, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -18.715840870384 -1.872E+01 5.924E-02 4.991E+01
ETOT 2 -18.793298228019 -7.746E-02 1.601E-06 1.751E+01
ETOT 3 -18.797016933793 -3.719E-03 2.348E-04 3.397E+00
ETOT 4 -18.796633388528 3.835E-04 5.357E-05 1.492E+00
ETOT 5 -18.797419246446 -7.859E-04 2.219E-05 4.500E-02
ETOT 6 -18.797425370779 -6.124E-06 1.569E-06 9.062E-03
ETOT 7 -18.797431970155 -6.599E-06 2.831E-07 2.444E-03
ETOT 8 -18.797433290321 -1.320E-06 2.108E-08 2.758E-05
ETOT 9 -18.797433304939 -1.462E-08 1.046E-09 1.931E-06
ETOT 10 -18.797433306143 -1.204E-09 3.760E-11 8.221E-08
At SCF step 10, etot is converged :
for the second time, diff in etot= 1.204E-09 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.91351928E-04 sigma(3 2)= 2.07560462E-05
sigma(2 2)= 1.97487249E-04 sigma(3 1)= -8.13423439E-06
sigma(3 3)= 1.98219144E-04 sigma(2 1)= 2.85776233E-05
--- !ResultsGS
iteration_state: {dtset: 21, }
comment : Summary of ground state results
lattice_vectors:
- [ 15.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 15.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 15.0000000, ]
lattice_lengths: [ 15.00000, 15.00000, 15.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.3750000E+03
convergence: {deltae: -1.204E-09, res2: 8.221E-08, residm: 3.760E-11, diffor: null, }
etotal : -1.87974333E+01
entropy : 0.00000000E+00
fermie : -1.74286165E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.91351928E-04, 2.85776233E-05, -8.13423439E-06, ]
- [ 2.85776233E-05, 1.97487249E-04, 2.07560462E-05, ]
- [ -8.13423439E-06, 2.07560462E-05, 1.98219144E-04, ]
pressure_GPa: -5.7573E+00
xred :
- [ -3.7093E-01, 4.1668E-01, -1.3120E-01, N]
- [ -2.4981E-01, 3.0901E-01, -4.5315E-02, C]
- [ -4.3646E-01, 4.9043E-01, -4.7589E-02, H]
- [ -3.1283E-01, 4.9524E-01, -2.1591E-01, H]
- [ -1.8596E-01, 2.2854E-01, -1.3860E-01, H]
- [ -3.1737E-01, 2.2455E-01, 4.1616E-02, H]
- [ -1.5133E-01, 3.7604E-01, 2.7964E-02, H]
cartesian_forces: # hartree/bohr
- [ -7.25030381E-02, 3.04931092E-03, -5.26054016E-02, ]
- [ 4.92346915E-02, -3.10162645E-02, 3.49944623E-02, ]
- [ -8.61537489E-03, 2.12774378E-02, 2.15017786E-02, ]
- [ 1.68146788E-02, 2.22353986E-02, -1.41949859E-02, ]
- [ 8.88519265E-03, -1.09528581E-02, -1.42202478E-02, ]
- [ -1.03426748E-02, -1.15076843E-02, 1.25287248E-02, ]
- [ 1.65265248E-02, 6.91465958E-03, 1.19956696E-02, ]
force_length_stats: {min: 1.99089594E-02, max: 8.96287739E-02, mean: 4.02519988E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 5.50559647
2 2.00000 4.61742943
3 2.00000 2.56756574
4 2.00000 2.57170165
5 2.00000 2.04142139
6 2.00000 2.02848121
7 2.00000 2.00926065
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.899E-12; max= 37.599E-12
reduced coordinates (array xred) for 7 atoms
-0.370934669194 0.416684688193 -0.131197868174
-0.249811304482 0.309014171395 -0.045315341545
-0.436457507903 0.490432264215 -0.047589036818
-0.312834579581 0.495236282401 -0.215914217352
-0.185958862380 0.228536627687 -0.138601213713
-0.317365942071 0.224551800943 0.041615690473
-0.151330984920 0.376041183010 0.027964400287
rms dE/dt= 4.1241E-01; max dE/dt= 1.0871E+00; dE/dt below (all hartree)
1 1.087130703740 -0.045115508986 0.788658866189
2 -0.738935239635 0.465868122820 -0.525339092844
3 0.128815756005 -0.318537412184 -0.322948837758
4 -0.252635048944 -0.332906823743 0.212502629744
5 -0.133692757076 0.164917025883 0.212881559094
6 0.154725254634 0.173239418822 -0.188353029773
7 -0.248312739835 -0.103095738878 -0.180357202037
cartesian coordinates (angstrom) at end:
1 -2.94435259220000 3.30750060240000 -1.04140382480000
2 -1.98291673170000 2.45284884950000 -0.35969768918000
3 -3.46445048550000 3.89288364870000 -0.37774550494000
4 -2.48317394360000 3.93101630270000 -1.71385324250000
5 -1.47607787560000 1.81404562050000 -1.10016905070000
6 -2.51914234990000 1.78241542810000 0.33033112377000
7 -1.20121362260000 2.98488635310000 0.22197184926000
cartesian forces (hartree/bohr) at end:
1 -0.07250303806944 0.00304931092037 -0.05260540162580
2 0.04923469148890 -0.03101626453342 0.03499446230972
3 -0.00861537488709 0.02127743780022 0.02150177863732
4 0.01681467877618 0.02223539857079 -0.01419498586276
5 0.00888519265160 -0.01095285807091 -0.01422024781944
6 -0.01034267479569 -0.01150768426685 0.01252872477167
7 0.01652652483554 0.00691465957980 0.01199566958929
frms,max,avg= 2.7493935E-02 7.2503038E-02 2.766E-05 -4.161E-05 2.814E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -3.72825580523475 0.15680185883988 -2.70507828665422
2 2.53174941699172 -1.59492031482424 1.79948745226849
3 -0.44302035186874 1.09412975113135 1.10566581983335
4 0.86464547458571 1.14339007041148 -0.72993546004755
5 0.45689493800559 -0.56321855985760 -0.73123448198023
6 -0.53184167692062 -0.59174886756600 0.64425287692670
7 0.84982800444111 0.35556606186513 0.61684207965346
frms,max,avg= 1.4137949E+00 3.7282558E+00 1.422E-03 -2.140E-03 1.447E-03 e/A
length scales= 15.000000000000 15.000000000000 15.000000000000 bohr
= 7.937658128850 7.937658128850 7.937658128850 angstroms
prteigrs : about to open file t42o_DS21_EIG
Fermi (or HOMO) energy (hartree) = -0.17429 Average Vxc (hartree)= -0.06646
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.84207 -0.59591 -0.42303 -0.37631 -0.33879 -0.29909 -0.17429 -0.02489
--- !EnergyTerms
iteration_state : {dtset: 21, }
comment : Components of total free energy in Hartree
kinetic : 1.23867514822517E+01
hartree : 2.20498914113223E+01
xc : -6.76327501961674E+00
Ewald energy : 8.33579292065694E+00
psp_core : 1.01486398542895E-02
local_psp : -5.70137615745376E+01
non_local_psp : 2.19701883392638E+00
total_energy : -1.87974333061427E+01
total_energy_eV : -5.11504173276198E+02
band_energy : -6.09897152583521E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.91351928E-04 sigma(3 2)= 2.07560462E-05
sigma(2 2)= 1.97487249E-04 sigma(3 1)= -8.13423439E-06
sigma(3 3)= 1.98219144E-04 sigma(2 1)= 2.85776233E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.7573E+00 GPa]
- sigma(1 1)= 5.62976713E+00 sigma(3 2)= 6.10663859E-01
- sigma(2 2)= 5.81027449E+00 sigma(3 1)= -2.39317398E-01
- sigma(3 3)= 5.83180758E+00 sigma(2 1)= 8.40782565E-01
================================================================================
== DATASET 22 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 22, }
dimensions: {natom: 7, nkpt: 1, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2521, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 1.40000000E+01, charge: 1.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 15.0000000 0.0000000 0.0000000 G(1)= 0.0666667 0.0000000 0.0000000
R(2)= 0.0000000 15.0000000 0.0000000 G(2)= 0.0000000 0.0666667 0.0000000
R(3)= 0.0000000 0.0000000 15.0000000 G(3)= 0.0000000 0.0000000 0.0666667
Unit cell volume ucvol= 3.3750000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 45 45 45
ecut(hartree)= 10.000 => boxcut(ratio)= 2.06061
2.19542407E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 5041.000 5041.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 22, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -22.128850001848 -2.213E+01 5.643E-02 9.634E+02
ETOT 2 -22.452952692458 -3.241E-01 2.219E-04 4.939E+02
ETOT 3 -22.971904864116 -5.190E-01 1.274E-02 1.038E+01
ETOT 4 -22.973874732899 -1.970E-03 1.593E-04 2.019E+00
ETOT 5 -22.974166182591 -2.914E-04 5.069E-05 1.308E-01
ETOT 6 -22.974203313388 -3.713E-05 3.837E-06 2.246E-02
ETOT 7 -22.974218214962 -1.490E-05 1.002E-06 1.840E-03
ETOT 8 -22.974219352137 -1.137E-06 1.405E-08 1.196E-04
ETOT 9 -22.974219395432 -4.329E-08 2.288E-09 6.856E-06
ETOT 10 -22.974219397378 -1.946E-09 1.260E-10 2.810E-07
At SCF step 10, etot is converged :
for the second time, diff in etot= 1.946E-09 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.72104157E-04 sigma(3 2)= 2.99561117E-05
sigma(2 2)= 2.72409775E-04 sigma(3 1)= -8.73133321E-06
sigma(3 3)= 2.80363170E-04 sigma(2 1)= 4.14288482E-05
--- !ResultsGS
iteration_state: {dtset: 22, }
comment : Summary of ground state results
lattice_vectors:
- [ 15.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 15.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 15.0000000, ]
lattice_lengths: [ 15.00000, 15.00000, 15.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.3750000E+03
convergence: {deltae: -1.946E-09, res2: 2.810E-07, residm: 1.260E-10, diffor: null, }
etotal : -2.29742194E+01
entropy : 0.00000000E+00
fermie : -3.57789935E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.72104157E-04, 4.14288482E-05, -8.73133321E-06, ]
- [ 4.14288482E-05, 2.72409775E-04, 2.99561117E-05, ]
- [ -8.73133321E-06, 2.99561117E-05, 2.80363170E-04, ]
pressure_GPa: -8.0896E+00
xred :
- [ -3.7093E-01, 4.1668E-01, -1.3120E-01, N]
- [ -2.4981E-01, 3.0901E-01, -4.5315E-02, C]
- [ -4.3646E-01, 4.9043E-01, -4.7589E-02, H]
- [ -3.1283E-01, 4.9524E-01, -2.1591E-01, H]
- [ -1.8596E-01, 2.2854E-01, -1.3860E-01, H]
- [ -3.1737E-01, 2.2455E-01, 4.1616E-02, H]
- [ -1.5133E-01, 3.7604E-01, 2.7964E-02, H]
cartesian_forces: # hartree/bohr
- [ -9.54473783E-02, 1.02672478E-02, -6.93839020E-02, ]
- [ 9.24195803E-02, -6.65844319E-02, 6.56714092E-02, ]
- [ -9.47854992E-03, 2.70126770E-02, 2.46483100E-02, ]
- [ 1.93860085E-02, 2.81122154E-02, -1.56909716E-02, ]
- [ 2.72678284E-03, -5.61560054E-03, -1.88317854E-02, ]
- [ -1.66398304E-02, -6.15979340E-03, 8.22710086E-03, ]
- [ 7.03338708E-03, 1.29676856E-02, 5.35983899E-03, ]
force_length_stats: {min: 1.56957726E-02, max: 1.31482316E-01, mean: 5.43400197E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 6.27698698
2 2.00000 4.65883468
3 2.00000 2.77525561
4 2.00000 2.78034645
5 2.00000 2.00447973
6 2.00000 1.99143501
7 2.00000 1.96731143
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 44.589E-12; max= 12.603E-11
reduced coordinates (array xred) for 7 atoms
-0.370934669194 0.416684688193 -0.131197868174
-0.249811304482 0.309014171395 -0.045315341545
-0.436457507903 0.490432264215 -0.047589036818
-0.312834579581 0.495236282401 -0.215914217352
-0.185958862380 0.228536627687 -0.138601213713
-0.317365942071 0.224551800943 0.041615690473
-0.151330984920 0.376041183010 0.027964400287
rms dE/dt= 6.1394E-01; max dE/dt= 1.4318E+00; dE/dt below (all hartree)
1 1.431817802055 -0.154037416029 1.040826747684
2 -1.386186576755 0.998737779734 -0.985002920467
3 0.142285376127 -0.405218854359 -0.369656433001
4 -0.290683000085 -0.421711930505 0.235432791490
5 -0.040794615248 0.084205308849 0.282544998332
6 0.249704583870 0.092368201854 -0.123338295629
7 -0.105393678897 -0.194543983868 -0.080329367511
cartesian coordinates (angstrom) at end:
1 -2.94435259220000 3.30750060240000 -1.04140382480000
2 -1.98291673170000 2.45284884950000 -0.35969768918000
3 -3.46445048550000 3.89288364870000 -0.37774550494000
4 -2.48317394360000 3.93101630270000 -1.71385324250000
5 -1.47607787560000 1.81404562050000 -1.10016905070000
6 -2.51914234990000 1.78241542810000 0.33033112377000
7 -1.20121362260000 2.98488635310000 0.22197184926000
cartesian forces (hartree/bohr) at end:
1 -0.09544737831729 0.01026724778935 -0.06938390202752
2 0.09241958027001 -0.06658443192824 0.06567140918253
3 -0.00947854992210 0.02701267701132 0.02464831001816
4 0.01938600849204 0.02811221542103 -0.01569097161461
5 0.00272678283619 -0.00561560053590 -0.01883178540406
6 -0.01663983043833 -0.00615979340286 0.00822710086003
7 0.00703338707949 0.01296768564529 0.00535983898547
frms,max,avg= 4.0929211E-02 9.5447378E-02 -7.142E-06 1.913E-06 -4.548E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -4.90810111936394 0.52796306463412 -3.56786339458214
2 4.75240549684345 -3.42390886623212 3.37695935290663
3 -0.48740659306502 1.38904758426708 1.26746695533532
4 0.99686855372260 1.44558811785384 -0.80686213391402
5 0.14021679931388 -0.28876576561915 -0.96836925907003
6 -0.85565441230788 -0.31674928561266 0.42305450031345
7 0.36167127485692 0.66682515070888 0.27561397901078
frms,max,avg= 2.1046645E+00 4.9081011E+00 -3.672E-04 9.838E-05 -2.339E-04 e/A
length scales= 15.000000000000 15.000000000000 15.000000000000 bohr
= 7.937658128850 7.937658128850 7.937658128850 angstroms
prteigrs : about to open file t42o_DS22_EIG
Fermi (or HOMO) energy (hartree) = -0.35779 Average Vxc (hartree)= -0.05782
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.20342 -0.74060 -0.64252 -0.54941 -0.48353 -0.39570 -0.35779 -0.09638
Calculation was performed for a charged system with PBC
You may consider including the monopole correction to the total energy
The correction is to be divided by the dielectric constant
--- !EnergyTerms
iteration_state : {dtset: 22, }
comment : Components of total free energy in Hartree
kinetic : 1.41417282511035E+01
hartree : 2.47163677679679E+01
xc : -6.61369172335043E+00
Ewald energy : 8.87827266858988E+00
psp_core : 6.50496020105389E-03
local_psp : -6.71099147486613E+01
non_local_psp : 3.00651342677101E+00
total_energy : -2.29742193973784E+01
total_energy_eV : -6.25160302905922E+02
band_energy : -8.74593448767924E+00
monopole_correction : 9.45765826493538E-02
monopole_correction_eV: 2.57355969463858E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.72104157E-04 sigma(3 2)= 2.99561117E-05
sigma(2 2)= 2.72409775E-04 sigma(3 1)= -8.73133321E-06
sigma(3 3)= 2.80363170E-04 sigma(2 1)= 4.14288482E-05
-Cartesian components of stress tensor (GPa) [Pressure= -8.0896E+00 GPa]
- sigma(1 1)= 8.00557933E+00 sigma(3 2)= 8.81339085E-01
- sigma(2 2)= 8.01457094E+00 sigma(3 1)= -2.56884649E-01
- sigma(3 3)= 8.24856784E+00 sigma(2 1)= 1.21887859E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.5000000000E+01 1.5000000000E+01 1.5000000000E+01 Bohr
amu 1.40067400E+01 1.40067400E+01 1.20110000E+01
1.00794000E+00
cellcharge11 0.00000000E+00
cellcharge12 1.00000000E+00
cellcharge21 0.00000000E+00
cellcharge22 1.00000000E+00
diemac 2.00000000E+00
ecut 1.00000000E+01 Hartree
etotal11 -1.1756858509E+01
etotal12 -1.5908797545E+01
etotal21 -1.8797433306E+01
etotal22 -2.2974219397E+01
fcart11 -1.1842511120E-02 -2.6987271052E-02 -4.7293637010E-02
-1.9779078762E-02 9.0146926354E-03 2.1555075152E-02
1.8282779432E-02 -9.4276845319E-03 2.2628370590E-02
1.3338810450E-02 2.7400262949E-02 3.1101912679E-03
fcart12 -1.4438763257E-02 -3.3299652951E-02 -5.8280507381E-02
-2.3549715699E-02 1.1137834151E-02 2.6428758756E-02
2.1875146124E-02 -1.1019084150E-02 2.7648948851E-02
1.6113332832E-02 3.3180902950E-02 4.2027997745E-03
fcart21 -7.2503038069E-02 3.0493109204E-03 -5.2605401626E-02
4.9234691489E-02 -3.1016264533E-02 3.4994462310E-02
-8.6153748871E-03 2.1277437800E-02 2.1501778637E-02
1.6814678776E-02 2.2235398571E-02 -1.4194985863E-02
8.8851926516E-03 -1.0952858071E-02 -1.4220247819E-02
-1.0342674796E-02 -1.1507684267E-02 1.2528724772E-02
1.6526524836E-02 6.9146595798E-03 1.1995669589E-02
fcart22 -9.5447378317E-02 1.0267247789E-02 -6.9383902028E-02
9.2419580270E-02 -6.6584431928E-02 6.5671409183E-02
-9.4785499221E-03 2.7012677011E-02 2.4648310018E-02
1.9386008492E-02 2.8112215421E-02 -1.5690971615E-02
2.7267828362E-03 -5.6156005359E-03 -1.8831785404E-02
-1.6639830438E-02 -6.1597934029E-03 8.2271008600E-03
7.0333870795E-03 1.2967685645E-02 5.3598389855E-03
- fftalg 512
istwfk 2
jdtset 11 12 21 22
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 1.50000000E+04
P mkmem 1
natom11 4
natom12 4
natom21 7
natom22 7
nband11 5
nband12 5
nband21 8
nband22 8
ndtset 4
ngfft 45 45 45
nkpt 1
nsym 1
ntypat 4
occ11 2.000000 2.000000 2.000000 2.000000 0.000000
occ12 2.000000 2.000000 2.000000 2.000000 0.000000
occ21 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000
occ22 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000
spgroup 1
strten11 1.3982763447E-04 1.4304263014E-04 1.5308042670E-04
8.6423993652E-06 3.9128827128E-06 2.4108082271E-06
strten12 2.1691981586E-04 2.2255642837E-04 2.3905794069E-04
1.3053422785E-05 5.9305276900E-06 3.5551123531E-06
strten21 1.9135192767E-04 1.9748724908E-04 1.9821914418E-04
2.0756046187E-05 -8.1342343864E-06 2.8577623328E-05
strten22 2.7210415654E-04 2.7240977530E-04 2.8036316963E-04
2.9956111681E-05 -8.7313332141E-06 4.1428848170E-05
toldfe 1.00000000E-06 Hartree
typat11 1 4 4 4
typat12 2 4 4 4
typat21 1 3 4 4 4 4 4
typat22 2 3 4 4 4 4 4
xangst11 -2.6816281699E+00 3.1381646512E+00 -1.1068275904E+00
-3.5277729310E+00 3.3316289939E+00 -5.5593817802E-01
-2.0456174915E+00 2.5850037204E+00 -5.1826201805E-01
-2.2236402176E+00 4.0376287585E+00 -1.3020840825E+00
xangst12 -2.6816281699E+00 3.1381646512E+00 -1.1068275904E+00
-3.5277729310E+00 3.3316289939E+00 -5.5593817802E-01
-2.0456174915E+00 2.5850037204E+00 -5.1826201805E-01
-2.2236402176E+00 4.0376287585E+00 -1.3020840825E+00
xangst21 -2.9443525922E+00 3.3075006024E+00 -1.0414038248E+00
-1.9829167317E+00 2.4528488495E+00 -3.5969768918E-01
-3.4644504855E+00 3.8928836487E+00 -3.7774550494E-01
-2.4831739436E+00 3.9310163027E+00 -1.7138532425E+00
-1.4760778756E+00 1.8140456205E+00 -1.1001690507E+00
-2.5191423499E+00 1.7824154281E+00 3.3033112377E-01
-1.2012136226E+00 2.9848863531E+00 2.2197184926E-01
xangst22 -2.9443525922E+00 3.3075006024E+00 -1.0414038248E+00
-1.9829167317E+00 2.4528488495E+00 -3.5969768918E-01
-3.4644504855E+00 3.8928836487E+00 -3.7774550494E-01
-2.4831739436E+00 3.9310163027E+00 -1.7138532425E+00
-1.4760778756E+00 1.8140456205E+00 -1.1001690507E+00
-2.5191423499E+00 1.7824154281E+00 3.3033112377E-01
-1.2012136226E+00 2.9848863531E+00 2.2197184926E-01
xcart11 -5.0675428313E+00 5.9302717507E+00 -2.0916010222E+00
-6.6665246986E+00 6.2958663749E+00 -1.0505709033E+00
-3.8656568316E+00 4.8849490840E+00 -9.7937327919E-01
-4.2020710293E+00 7.6300125798E+00 -2.4605823179E+00
xcart12 -5.0675428313E+00 5.9302717507E+00 -2.0916010222E+00
-6.6665246986E+00 6.2958663749E+00 -1.0505709033E+00
-3.8656568316E+00 4.8849490840E+00 -9.7937327919E-01
-4.2020710293E+00 7.6300125798E+00 -2.4605823179E+00
xcart21 -5.5640200379E+00 6.2502703229E+00 -1.9679680226E+00
-3.7471695672E+00 4.6352125709E+00 -6.7973012318E-01
-6.5468626185E+00 7.3564839632E+00 -7.1383555227E-01
-4.6925186937E+00 7.4285442360E+00 -3.2387132603E+00
-2.7893829357E+00 3.4280494153E+00 -2.0790182057E+00
-4.7604891311E+00 3.3682770141E+00 6.2423535709E-01
-2.2699647738E+00 5.6406177451E+00 4.1946600431E-01
xcart22 -5.5640200379E+00 6.2502703229E+00 -1.9679680226E+00
-3.7471695672E+00 4.6352125709E+00 -6.7973012318E-01
-6.5468626185E+00 7.3564839632E+00 -7.1383555227E-01
-4.6925186937E+00 7.4285442360E+00 -3.2387132603E+00
-2.7893829357E+00 3.4280494153E+00 -2.0790182057E+00
-4.7604891311E+00 3.3682770141E+00 6.2423535709E-01
-2.2699647738E+00 5.6406177451E+00 4.1946600431E-01
xred11 -3.3783618876E-01 3.9535145004E-01 -1.3944006815E-01
-4.4443497991E-01 4.1972442499E-01 -7.0038060218E-02
-2.5771045544E-01 3.2566327227E-01 -6.5291551946E-02
-2.8013806862E-01 5.0866750532E-01 -1.6403882119E-01
xred12 -3.3783618876E-01 3.9535145004E-01 -1.3944006815E-01
-4.4443497991E-01 4.1972442499E-01 -7.0038060218E-02
-2.5771045544E-01 3.2566327227E-01 -6.5291551946E-02
-2.8013806862E-01 5.0866750532E-01 -1.6403882119E-01
xred21 -3.7093466919E-01 4.1668468819E-01 -1.3119786817E-01
-2.4981130448E-01 3.0901417139E-01 -4.5315341545E-02
-4.3645750790E-01 4.9043226422E-01 -4.7589036818E-02
-3.1283457958E-01 4.9523628240E-01 -2.1591421735E-01
-1.8595886238E-01 2.2853662769E-01 -1.3860121371E-01
-3.1736594207E-01 2.2455180094E-01 4.1615690473E-02
-1.5133098492E-01 3.7604118301E-01 2.7964400287E-02
xred22 -3.7093466919E-01 4.1668468819E-01 -1.3119786817E-01
-2.4981130448E-01 3.0901417139E-01 -4.5315341545E-02
-4.3645750790E-01 4.9043226422E-01 -4.7589036818E-02
-3.1283457958E-01 4.9523628240E-01 -2.1591421735E-01
-1.8595886238E-01 2.2853662769E-01 -1.3860121371E-01
-3.1736594207E-01 2.2455180094E-01 4.1615690473E-02
-1.5133098492E-01 3.7604118301E-01 2.7964400287E-02
znucl 7.00000 7.00000 6.00000 1.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
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-
- [1] 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,
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- 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
-
- [2] 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
-
- [3] 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
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third 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/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 3.7 wall= 5.6
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