vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.22 19:20:41
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 95
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.357 0.469 0.475- 2 1.64 3 1.66 5 1.88 7 1.88
2 0.422 0.515 0.524- 1 1.64
3 0.344 0.364 0.506- 6 1.42 1 1.66
4 0.513 0.505 0.494- 20 0.94 8 1.03 9 1.08
5 0.283 0.538 0.506- 11 1.09 12 1.10 13 1.10 1 1.88
6 0.371 0.320 0.581- 14 1.10 16 1.10 15 1.10 3 1.42
7 0.369 0.462 0.351- 18 1.10 19 1.10 17 1.10 1 1.88
8 0.538 0.455 0.527- 4 1.03
9 0.520 0.494 0.423- 4 1.08
10 0.731 0.545 0.425-
11 0.237 0.510 0.478- 5 1.09
12 0.278 0.542 0.578- 5 1.10
13 0.290 0.606 0.480- 5 1.10
14 0.379 0.249 0.564- 6 1.10
15 0.419 0.349 0.603- 6 1.10
16 0.336 0.322 0.638- 6 1.10
17 0.376 0.529 0.322- 7 1.10
18 0.413 0.421 0.334- 7 1.10
19 0.325 0.432 0.320- 7 1.10
20 0.515 0.567 0.504- 4 0.94
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.357457460 0.468664600 0.474768290
0.421907400 0.515117930 0.524212490
0.344272950 0.363665650 0.505977900
0.512671060 0.504581310 0.493852570
0.282990720 0.538145440 0.505684850
0.371040410 0.319554410 0.581416150
0.369203470 0.462215260 0.350535230
0.537837070 0.454787600 0.527212160
0.519549040 0.493718000 0.423244090
0.731051550 0.544769650 0.425461530
0.236833690 0.510344160 0.477974350
0.278050740 0.541975110 0.578459260
0.290155960 0.606104360 0.479905540
0.378910270 0.249133170 0.564176530
0.418862690 0.349293560 0.602846550
0.335626640 0.322384250 0.637579720
0.376456690 0.529032030 0.322012540
0.412790550 0.420917370 0.334146310
0.325003870 0.431694300 0.319575070
0.515374340 0.566635700 0.504059860
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 34
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 2 4 13
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.914E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 45.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.74E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 225.00 1518.37
Fermi-wavevector in a.u.,A,eV,Ry = 0.352702 0.666511 1.692549 0.124399
Thomas-Fermi vector in A = 1.266362
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 11
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.35745746 0.46866460 0.47476829
0.42190740 0.51511793 0.52421249
0.34427295 0.36366565 0.50597790
0.51267106 0.50458131 0.49385257
0.28299072 0.53814544 0.50568485
0.37104041 0.31955441 0.58141615
0.36920347 0.46221526 0.35053523
0.53783707 0.45478760 0.52721216
0.51954904 0.49371800 0.42324409
0.73105155 0.54476965 0.42546153
0.23683369 0.51034416 0.47797435
0.27805074 0.54197511 0.57845926
0.29015596 0.60610436 0.47990554
0.37891027 0.24913317 0.56417653
0.41886269 0.34929356 0.60284655
0.33562664 0.32238425 0.63757972
0.37645669 0.52903203 0.32201254
0.41279055 0.42091737 0.33414631
0.32500387 0.43169430 0.31957507
0.51537434 0.56663570 0.50405986
position of ions in cartesian coordinates (Angst):
7.14914920 7.02996900 7.12152435
8.43814800 7.72676895 7.86318735
6.88545900 5.45498475 7.58966850
10.25342120 7.56871965 7.40778855
5.65981440 8.07218160 7.58527275
7.42080820 4.79331615 8.72124225
7.38406940 6.93322890 5.25802845
10.75674140 6.82181400 7.90818240
10.39098080 7.40577000 6.34866135
14.62103100 8.17154475 6.38192295
4.73667380 7.65516240 7.16961525
5.56101480 8.12962665 8.67688890
5.80311920 9.09156540 7.19858310
7.57820540 3.73699755 8.46264795
8.37725380 5.23940340 9.04269825
6.71253280 4.83576375 9.56369580
7.52913380 7.93548045 4.83018810
8.25581100 6.31376055 5.01219465
6.50007740 6.47541450 4.79362605
10.30748680 8.49953550 7.56089790
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 349496. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1814. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 45.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1492
Maximum index for augmentation-charges 2273 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.3758697E+03 (-0.9227589E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2532.94296509
-Hartree energ DENC = -3762.85480477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.49650879
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.06499337
eigenvalues EBANDS = -253.26164293
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.86970559 eV
energy without entropy = 375.93469896 energy(sigma->0) = 375.89137005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2942873E+03 (-0.2785328E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2532.94296509
-Hartree energ DENC = -3762.85480477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.49650879
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.03848257
eigenvalues EBANDS = -547.57548056
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 81.58237876 eV
energy without entropy = 81.62086133 energy(sigma->0) = 81.59520628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1677116E+03 (-0.1655796E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2532.94296509
-Hartree energ DENC = -3762.85480477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.49650879
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -715.26918271
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.12925978 eV
energy without entropy = -86.07284082 energy(sigma->0) = -86.11045346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2520884E+02 (-0.2511215E+02)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2532.94296509
-Hartree energ DENC = -3762.85480477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.49650879
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05642075
eigenvalues EBANDS = -740.47801897
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.33809783 eV
energy without entropy = -111.28167708 energy(sigma->0) = -111.31929092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.8275540E+00 (-0.8125337E+00)
number of electron 44.9999980 magnetization
augmentation part 2.1487791 magnetization
Broyden mixing:
rms(total) = 0.21094E+01 rms(broyden)= 0.21082E+01
rms(prec ) = 0.23628E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2532.94296509
-Hartree energ DENC = -3762.85480477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.49650879
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.03115704
eigenvalues EBANDS = -741.33083672
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.16565187 eV
energy without entropy = -112.13449483 energy(sigma->0) = -112.15526619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 86
total energy-change (2. order) : 0.9206525E+01 (-0.1128809E+02)
number of electron 44.9999971 magnetization
augmentation part 1.5851665 magnetization
Broyden mixing:
rms(total) = 0.14617E+01 rms(broyden)= 0.14602E+01
rms(prec ) = 0.16228E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7134
0.7134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2532.94296509
-Hartree energ DENC = -3887.55097701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.51811221
PAW double counting = 2118.88359266 -2108.47324825
entropy T*S EENTRO = -0.05345173
eigenvalues EBANDS = -612.23488685
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.95912718 eV
energy without entropy = -102.90567544 energy(sigma->0) = -102.94130993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.2077308E+01 (-0.3970137E+01)
number of electron 44.9999976 magnetization
augmentation part 1.8333189 magnetization
Broyden mixing:
rms(total) = 0.82859E+00 rms(broyden)= 0.82686E+00
rms(prec ) = 0.89147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9249
1.2989 0.5509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2532.94296509
-Hartree energ DENC = -3882.05804809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.33074772
PAW double counting = 2551.81835906 -2541.25374232
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -616.61444818
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.88181897 eV
energy without entropy = -100.82540001 energy(sigma->0) = -100.86301265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1247283E+01 (-0.3462866E+00)
number of electron 44.9999979 magnetization
augmentation part 1.7354690 magnetization
Broyden mixing:
rms(total) = 0.40555E+00 rms(broyden)= 0.40518E+00
rms(prec ) = 0.43464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0938
1.6777 1.0367 0.5669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2532.94296509
-Hartree energ DENC = -3915.12014244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.41135317
PAW double counting = 3154.57360132 -3144.20605805
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -584.18860324
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.63453640 eV
energy without entropy = -99.57811744 energy(sigma->0) = -99.61573008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.3084201E+00 (-0.7506098E-01)
number of electron 44.9999979 magnetization
augmentation part 1.7150917 magnetization
Broyden mixing:
rms(total) = 0.18324E+00 rms(broyden)= 0.18313E+00
rms(prec ) = 0.20498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2726
2.2678 0.5798 1.1213 1.1213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2532.94296509
-Hartree energ DENC = -3936.16251056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.59109063
PAW double counting = 3558.06898688 -3547.68941446
entropy T*S EENTRO = -0.05606613
eigenvalues EBANDS = -564.02993448
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.32611631 eV
energy without entropy = -99.27005017 energy(sigma->0) = -99.30742759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1028940E+00 (-0.3360391E-01)
number of electron 44.9999981 magnetization
augmentation part 1.6745363 magnetization
Broyden mixing:
rms(total) = 0.31997E+00 rms(broyden)= 0.31940E+00
rms(prec ) = 0.38941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0588
2.1980 1.3266 0.9453 0.5920 0.2323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2532.94296509
-Hartree energ DENC = -3951.27868060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.23121391
PAW double counting = 3756.73693591 -3746.32668651
entropy T*S EENTRO = -0.08223131
eigenvalues EBANDS = -549.45550556
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.22322235 eV
energy without entropy = -99.14099104 energy(sigma->0) = -99.19581191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.2850693E-01 (-0.2773685E-01)
number of electron 44.9999978 magnetization
augmentation part 1.7358003 magnetization
Broyden mixing:
rms(total) = 0.77555E-01 rms(broyden)= 0.75828E-01
rms(prec ) = 0.10504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0474
2.2249 1.3853 0.9518 0.9518 0.5867 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2532.94296509
-Hartree energ DENC = -3949.33952155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.19270981
PAW double counting = 3741.04252419 -3730.61498441
entropy T*S EENTRO = -0.04141907
eigenvalues EBANDS = -551.38575620
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.19471542 eV
energy without entropy = -99.15329635 energy(sigma->0) = -99.18090906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.8912070E-02 (-0.3494600E-02)
number of electron 44.9999978 magnetization
augmentation part 1.7317402 magnetization
Broyden mixing:
rms(total) = 0.90641E-01 rms(broyden)= 0.90506E-01
rms(prec ) = 0.11998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1695
2.2282 2.2282 1.0298 1.0298 0.8845 0.5952 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2532.94296509
-Hartree energ DENC = -3953.52282822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.30983938
PAW double counting = 3746.70630389 -3736.27946352
entropy T*S EENTRO = -0.03095265
eigenvalues EBANDS = -547.32043404
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.18580335 eV
energy without entropy = -99.15485070 energy(sigma->0) = -99.17548580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1451781E-02 (-0.4379465E-02)
number of electron 44.9999981 magnetization
augmentation part 1.6769945 magnetization
Broyden mixing:
rms(total) = 0.22884E+00 rms(broyden)= 0.22826E+00
rms(prec ) = 0.28485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1805
2.3995 2.3995 1.0536 1.0536 1.0293 0.6026 0.7118 0.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2532.94296509
-Hartree energ DENC = -3961.13037474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.46778939
PAW double counting = 3733.87607659 -3723.43669329
entropy T*S EENTRO = -0.08133337
eigenvalues EBANDS = -539.83445153
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.18725513 eV
energy without entropy = -99.10592176 energy(sigma->0) = -99.16014401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.1758096E-01 (-0.3473091E-02)
number of electron 44.9999978 magnetization
augmentation part 1.7280763 magnetization
Broyden mixing:
rms(total) = 0.77138E-01 rms(broyden)= 0.76013E-01
rms(prec ) = 0.97896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1565
2.5818 2.5818 1.1536 1.0142 1.0142 0.6268 0.6268 0.6151 0.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2532.94296509
-Hartree energ DENC = -3961.36925196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.48192819
PAW double counting = 3728.64155161 -3718.19263422
entropy T*S EENTRO = -0.03579959
eigenvalues EBANDS = -539.64720001
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.16967417 eV
energy without entropy = -99.13387458 energy(sigma->0) = -99.15774097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2359474E-02 (-0.3028392E-03)
number of electron 44.9999979 magnetization
augmentation part 1.7143361 magnetization
Broyden mixing:
rms(total) = 0.12400E-01 rms(broyden)= 0.12246E-01
rms(prec ) = 0.18210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2425
2.8408 2.8408 1.3255 1.3255 0.9940 0.9940 0.7726 0.5605 0.5769 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2532.94296509
-Hartree energ DENC = -3963.63294212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.51751064
PAW double counting = 3727.15667453 -3716.70635088
entropy T*S EENTRO = -0.05747105
eigenvalues EBANDS = -537.40118657
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.17203364 eV
energy without entropy = -99.11456260 energy(sigma->0) = -99.15287663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.8854158E-02 (-0.2097342E-03)
number of electron 44.9999979 magnetization
augmentation part 1.7063586 magnetization
Broyden mixing:
rms(total) = 0.53234E-01 rms(broyden)= 0.53157E-01
rms(prec ) = 0.67121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3461
4.1168 2.4624 1.9570 1.3354 0.9869 0.9869 0.9243 0.6060 0.6186 0.6186
0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2532.94296509
-Hartree energ DENC = -3965.97677849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54238645
PAW double counting = 3719.00789760 -3708.55864387
entropy T*S EENTRO = -0.06559579
eigenvalues EBANDS = -535.08188551
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.18088780 eV
energy without entropy = -99.11529201 energy(sigma->0) = -99.15902254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.3355287E-02 (-0.1514209E-03)
number of electron 44.9999979 magnetization
augmentation part 1.7152973 magnetization
Broyden mixing:
rms(total) = 0.45086E-02 rms(broyden)= 0.38183E-02
rms(prec ) = 0.61379E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4644
4.7652 2.4764 2.4764 1.4290 1.4290 0.9950 0.9950 0.9530 0.6123 0.6237
0.6237 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2532.94296509
-Hartree energ DENC = -3967.18778517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.55650240
PAW double counting = 3719.44480661 -3708.99349134
entropy T*S EENTRO = -0.05565448
eigenvalues EBANDS = -533.90035291
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.18424309 eV
energy without entropy = -99.12858861 energy(sigma->0) = -99.16569160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 92
total energy-change (2. order) :-0.6453942E-02 (-0.7115056E-04)
number of electron 44.9999979 magnetization
augmentation part 1.7182605 magnetization
Broyden mixing:
rms(total) = 0.20921E-01 rms(broyden)= 0.20870E-01
rms(prec ) = 0.25919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5677
5.7872 3.0130 2.1994 2.0699 1.2559 0.9878 0.9878 1.0849 0.9018 0.6525
0.6225 0.6225 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2532.94296509
-Hartree energ DENC = -3967.79726474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.55612979
PAW double counting = 3722.03459195 -3711.58289293
entropy T*S EENTRO = -0.05172894
eigenvalues EBANDS = -533.30126397
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.19069703 eV
energy without entropy = -99.13896809 energy(sigma->0) = -99.17345405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.3369775E-02 (-0.2895905E-04)
number of electron 44.9999979 magnetization
augmentation part 1.7171359 magnetization
Broyden mixing:
rms(total) = 0.14003E-01 rms(broyden)= 0.14003E-01
rms(prec ) = 0.17479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6580
6.4775 3.3606 2.2374 2.2374 1.4716 1.4716 0.9899 0.9899 0.9507 0.9507
0.6258 0.6275 0.6275 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2532.94296509
-Hartree energ DENC = -3968.04585709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.55056352
PAW double counting = 3722.12110896 -3711.67011297
entropy T*S EENTRO = -0.05311961
eigenvalues EBANDS = -533.04838143
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.19406681 eV
energy without entropy = -99.14094720 energy(sigma->0) = -99.17636027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1912192E-02 (-0.3258839E-04)
number of electron 44.9999979 magnetization
augmentation part 1.7118192 magnetization
Broyden mixing:
rms(total) = 0.17974E-01 rms(broyden)= 0.17893E-01
rms(prec ) = 0.22482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7080
6.8956 3.7218 2.3775 2.3775 1.7451 1.2154 1.2154 1.1236 0.9898 0.9898
0.9003 0.6212 0.6261 0.6261 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2532.94296509
-Hartree energ DENC = -3968.28640767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54962382
PAW double counting = 3721.52423078 -3711.07380606
entropy T*S EENTRO = -0.05954176
eigenvalues EBANDS = -532.80180992
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.19597900 eV
energy without entropy = -99.13643724 energy(sigma->0) = -99.17613175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.5781099E-03 (-0.7017233E-05)
number of electron 44.9999979 magnetization
augmentation part 1.7138384 magnetization
Broyden mixing:
rms(total) = 0.60153E-02 rms(broyden)= 0.60075E-02
rms(prec ) = 0.75373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7424
7.4399 4.2063 2.4315 2.4315 1.5810 1.4175 1.4175 0.9937 0.9937 0.9871
0.9871 0.9199 0.6230 0.6273 0.6273 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2532.94296509
-Hartree energ DENC = -3968.23070813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54737885
PAW double counting = 3721.64579193 -3711.19489220
entropy T*S EENTRO = -0.05721361
eigenvalues EBANDS = -532.85864575
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.19655711 eV
energy without entropy = -99.13934350 energy(sigma->0) = -99.17748591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 62
total energy-change (2. order) :-0.4743658E-03 (-0.3053825E-05)
number of electron 44.9999979 magnetization
augmentation part 1.7142004 magnetization
Broyden mixing:
rms(total) = 0.36608E-02 rms(broyden)= 0.36562E-02
rms(prec ) = 0.46221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7792
7.8377 4.4758 2.6450 2.3830 1.7665 1.7665 1.1488 1.1488 1.1743 0.9956
0.9956 0.9191 0.9191 0.6225 0.6270 0.6270 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2532.94296509
-Hartree energ DENC = -3968.24101675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54696928
PAW double counting = 3721.97237221 -3711.52126973
entropy T*S EENTRO = -0.05676941
eigenvalues EBANDS = -532.84904889
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.19703147 eV
energy without entropy = -99.14026206 energy(sigma->0) = -99.17810834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2361355E-03 (-0.1935968E-05)
number of electron 44.9999979 magnetization
augmentation part 1.7153736 magnetization
Broyden mixing:
rms(total) = 0.34086E-02 rms(broyden)= 0.33833E-02
rms(prec ) = 0.42345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8488
8.3488 5.1245 2.9390 2.4438 2.0038 1.4587 1.4587 0.1944 1.3985 1.1908
0.9914 0.9914 0.6265 0.6265 0.6219 1.0158 1.0158 0.8285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2532.94296509
-Hartree energ DENC = -3968.20137163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54604611
PAW double counting = 3721.79997567 -3711.34870839
entropy T*S EENTRO = -0.05532182
eigenvalues EBANDS = -532.88961936
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.19726761 eV
energy without entropy = -99.14194579 energy(sigma->0) = -99.17882700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 68
total energy-change (2. order) :-0.1099408E-03 (-0.4955068E-06)
number of electron 44.9999979 magnetization
augmentation part 1.7150798 magnetization
Broyden mixing:
rms(total) = 0.16767E-02 rms(broyden)= 0.16766E-02
rms(prec ) = 0.20968E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8650
8.5191 5.2692 3.2085 2.4827 1.8657 1.8657 1.5278 1.5278 0.1944 1.1732
1.1732 0.9874 0.9874 0.6267 0.6267 0.6221 1.0035 0.9228 0.8512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2532.94296509
-Hartree energ DENC = -3968.21469212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54619370
PAW double counting = 3721.57532414 -3711.12416846
entropy T*S EENTRO = -0.05567658
eigenvalues EBANDS = -532.87609004
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.19737755 eV
energy without entropy = -99.14170097 energy(sigma->0) = -99.17881869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.5670629E-04 (-0.3573339E-06)
number of electron 44.9999979 magnetization
augmentation part 1.7147493 magnetization
Broyden mixing:
rms(total) = 0.37314E-03 rms(broyden)= 0.35643E-03
rms(prec ) = 0.44708E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8713
8.6049 5.4159 3.2866 2.3383 2.3383 1.7029 1.7029 1.8372 0.1944 1.2190
1.2190 0.9862 0.9862 0.6267 0.6267 0.6222 1.0109 1.0109 0.8995 0.7983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2532.94296509
-Hartree energ DENC = -3968.23058817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54642000
PAW double counting = 3721.46831587 -3711.01723156
entropy T*S EENTRO = -0.05608540
eigenvalues EBANDS = -532.85999681
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.19743426 eV
energy without entropy = -99.14134886 energy(sigma->0) = -99.17873912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.2270904E-04 (-0.4612018E-07)
number of electron 44.9999979 magnetization
augmentation part 1.7147221 magnetization
Broyden mixing:
rms(total) = 0.51903E-03 rms(broyden)= 0.51809E-03
rms(prec ) = 0.65325E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9170
8.8389 5.8000 3.6698 2.6874 2.3360 1.7355 1.7355 1.8453 0.1944 1.3435
1.3435 0.9875 0.9875 0.6267 0.6267 0.6221 1.0292 1.0292 0.8364 0.9906
0.9906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2532.94296509
-Hartree energ DENC = -3968.23284864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54642778
PAW double counting = 3721.54398317 -3711.09287981
entropy T*S EENTRO = -0.05612357
eigenvalues EBANDS = -532.85774770
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.19745697 eV
energy without entropy = -99.14133340 energy(sigma->0) = -99.17874911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 48
total energy-change (2. order) :-0.1507412E-04 (-0.4801887E-07)
number of electron 44.9999979 magnetization
augmentation part 1.7147809 magnetization
Broyden mixing:
rms(total) = 0.16186E-03 rms(broyden)= 0.16131E-03
rms(prec ) = 0.20619E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9280
8.9665 5.9835 4.1119 2.5442 2.5442 2.1569 1.6443 1.6443 0.1944 1.3818
1.3818 1.1319 1.1319 0.9882 0.9882 0.6267 0.6267 0.6221 1.0140 1.0140
0.8589 0.8589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2532.94296509
-Hartree energ DENC = -3968.23149035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54637491
PAW double counting = 3721.58037837 -3711.12927487
entropy T*S EENTRO = -0.05605053
eigenvalues EBANDS = -532.85914136
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.19747204 eV
energy without entropy = -99.14142151 energy(sigma->0) = -99.17878853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.4610462E-05 (-0.9272855E-08)
number of electron 44.9999979 magnetization
augmentation part 1.7147809 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2532.94296509
-Hartree energ DENC = -3968.23152229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54639580
PAW double counting = 3721.57154844 -3711.12045349
entropy T*S EENTRO = -0.05603187
eigenvalues EBANDS = -532.85914505
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.19747665 eV
energy without entropy = -99.14144479 energy(sigma->0) = -99.17879936
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.1670 2 -79.7712 3 -80.1069 4 -60.1715 5 -57.8465
6 -59.4084 7 -57.7800 8 -43.5768 9 -42.8314 10 -41.4465
11 -41.6778 12 -41.6016 13 -41.5998 14 -41.7061 15 -41.6841
16 -41.6909 17 -41.5989 18 -41.6381 19 -41.5691 20 -44.3869
E-fermi : -5.8532 XC(G=0): -0.6305 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8725 2.00000
2 -23.0187 2.00000
3 -18.0702 2.00000
4 -17.2100 2.00000
5 -16.5482 2.00000
6 -16.3926 2.00000
7 -12.3741 2.00000
8 -11.8952 2.00000
9 -10.8495 2.00000
10 -10.6272 2.00000
11 -10.6123 2.00000
12 -10.1556 2.00000
13 -9.7363 2.00000
14 -9.4838 2.00000
15 -9.3361 2.00000
16 -9.2696 2.00000
17 -8.5184 2.00000
18 -7.8517 2.00000
19 -7.4056 2.00000
20 -6.7702 2.00000
21 -6.5110 2.00003
22 -5.9947 1.92488
23 -5.8621 1.07509
24 -2.6310 -0.00000
25 -0.6058 -0.00000
26 -0.0879 0.00000
27 -0.0073 0.00000
28 0.2214 0.00000
29 0.2763 0.00000
30 0.3726 0.00000
31 0.4880 0.00000
32 0.5772 0.00000
33 0.6410 0.00000
34 0.7500 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.573 27.315 -0.006 0.007 0.000 -0.011 0.014 0.001
27.315 38.123 -0.008 0.010 0.001 -0.016 0.019 0.001
-0.006 -0.008 4.349 0.000 0.002 8.113 0.000 0.004
0.007 0.010 0.000 4.346 0.002 0.000 8.106 0.004
0.000 0.001 0.002 0.002 4.347 0.004 0.004 8.109
-0.011 -0.016 8.113 0.000 0.004 15.143 0.000 0.008
0.014 0.019 0.000 8.106 0.004 0.000 15.132 0.007
0.001 0.001 0.004 0.004 8.109 0.008 0.007 15.136
total augmentation occupancy for first ion, spin component: 1
10.210 -5.059 -0.599 1.034 0.907 0.255 -0.442 -0.397
-5.059 2.692 0.470 -0.747 -0.641 -0.181 0.298 0.262
-0.599 0.470 5.297 0.064 0.565 -1.702 -0.009 -0.291
1.034 -0.747 0.064 4.420 0.359 -0.009 -1.244 -0.185
0.907 -0.641 0.565 0.359 4.855 -0.290 -0.186 -1.464
0.255 -0.181 -1.702 -0.009 -0.290 0.569 0.002 0.128
-0.442 0.298 -0.009 -1.244 -0.186 0.002 0.370 0.082
-0.397 0.262 -0.291 -0.185 -1.464 0.128 0.082 0.466
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.68551 1.68551 1.68551
Ewald 625.55037 1043.42488 863.96717 77.03059 -271.27481 74.49373
Hartree 1099.69993 1493.84545 1374.66210 67.17215 -195.74986 26.50456
E(xc) -172.53800 -172.35040 -172.50522 -0.01202 -0.22887 0.18476
Local -2168.19146 -2970.63520 -2688.38945 -142.13455 457.86171 -92.23441
n-local -61.68649 -68.03354 -65.81612 -1.27865 -1.14433 -0.63266
augment 7.52769 8.36800 8.25039 0.33351 0.46963 -0.12205
Kinetic 659.38808 669.36715 678.05918 0.04038 10.59811 -5.19842
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.5643706 5.6718537 -0.0864327 1.1514101 0.5315756 2.9955090
in kB -3.0492534 2.0194034 -0.0307734 0.4099474 0.1892619 1.0665193
external PRESSURE = -0.3535412 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.624E+02 -.448E+02 0.536E+02 -.619E+02 0.468E+02 -.550E+02 -.386E+00 -.221E+01 0.799E+00 -.258E-03 -.579E-03 0.691E-04
-.931E+02 -.149E+03 -.120E+03 0.100E+03 0.168E+03 0.142E+03 -.399E+01 -.195E+02 -.215E+02 -.810E-03 -.628E-03 -.197E-03
0.136E+03 0.158E+03 0.698E+02 -.156E+03 -.170E+03 -.931E+02 0.199E+02 0.116E+02 0.232E+02 0.298E-03 0.149E-03 0.477E-04
-.147E+03 -.750E+01 0.106E+01 0.149E+03 0.598E+01 -.165E+01 -.659E+01 -.304E+01 -.188E+01 -.748E-03 -.220E-03 0.625E-04
0.124E+03 -.830E+02 -.206E+02 -.122E+03 0.816E+02 0.201E+02 -.168E+01 0.151E+01 0.630E+00 0.631E-03 -.527E-03 -.845E-04
-.338E+02 0.147E+03 -.149E+03 0.364E+02 -.150E+03 0.154E+03 -.253E+01 0.320E+01 -.521E+01 -.522E-03 0.553E-03 -.815E-03
0.784E+01 -.375E+01 0.146E+03 -.833E+01 0.392E+01 -.142E+03 0.333E+00 -.110E+00 -.296E+01 -.191E-03 -.163E-03 0.782E-03
-.579E+02 0.403E+02 -.299E+02 0.620E+02 -.468E+02 0.351E+02 -.345E+01 0.508E+01 -.319E+01 -.169E-03 -.456E-04 0.138E-04
-.391E+02 0.415E+01 0.605E+02 0.393E+02 -.532E+01 -.670E+02 -.868E+00 0.827E+00 0.586E+01 -.183E-03 -.493E-04 0.250E-04
-.107E+02 -.172E+01 0.174E+01 0.107E+02 0.172E+01 -.174E+01 -.225E-01 -.509E-02 0.389E-02 -.478E-04 -.126E-04 0.103E-04
0.740E+02 0.775E+01 0.192E+02 -.787E+02 -.990E+01 -.213E+02 0.465E+01 0.206E+01 0.205E+01 0.220E-03 -.437E-04 0.350E-04
0.301E+02 -.201E+02 -.655E+02 -.307E+02 0.204E+02 0.709E+02 0.495E+00 -.309E+00 -.541E+01 0.104E-03 -.864E-04 -.121E-03
0.155E+02 -.711E+02 0.171E+02 -.148E+02 0.762E+02 -.189E+02 -.696E+00 -.503E+01 0.187E+01 0.644E-04 -.164E-03 0.282E-04
-.120E+02 0.806E+02 -.135E+01 0.128E+02 -.862E+02 0.249E-01 -.795E+00 0.543E+01 0.133E+01 -.755E-04 0.231E-03 -.577E-04
-.587E+02 0.470E+01 -.442E+02 0.635E+02 -.245E+01 0.459E+02 -.482E+01 -.226E+01 -.165E+01 -.208E-03 -.435E-05 -.139E-03
0.400E+02 0.181E+02 -.682E+02 -.436E+02 -.179E+02 0.725E+02 0.358E+01 -.194E+00 -.427E+01 0.633E-04 0.656E-04 -.220E-03
-.583E+01 -.557E+02 0.500E+02 0.653E+01 0.606E+02 -.522E+02 -.713E+00 -.490E+01 0.213E+01 -.525E-04 -.105E-03 0.120E-03
-.466E+02 0.356E+02 0.442E+02 0.509E+02 -.387E+02 -.455E+02 -.427E+01 0.308E+01 0.124E+01 -.143E-03 0.144E-04 0.137E-03
0.500E+02 0.247E+02 0.522E+02 -.544E+02 -.269E+02 -.546E+02 0.434E+01 0.227E+01 0.230E+01 0.791E-04 0.871E-05 0.161E-03
-.370E+02 -.726E+02 -.101E+02 0.383E+02 0.885E+02 0.134E+02 -.139E+00 -.880E+01 -.127E+01 -.162E-03 -.457E-04 0.170E-04
-----------------------------------------------------------------------------------------------
-.234E+01 0.113E+02 0.588E+01 0.497E-13 0.284E-13 0.101E-12 0.235E+01 -.113E+02 -.589E+01 -.211E-02 -.165E-02 -.126E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.14915 7.02997 7.12152 0.118741 -0.231016 -0.631072
8.43815 7.72677 7.86319 3.335623 -0.424409 -0.363463
6.88546 5.45498 7.58967 0.005172 -0.067373 -0.053385
10.25342 7.56872 7.40779 -4.604072 -4.568399 -2.464053
5.65981 8.07218 7.58527 0.309203 0.098643 0.100390
7.42081 4.79332 8.72124 0.010950 0.027934 0.016911
7.38407 6.93323 5.25803 -0.156966 0.055080 0.185493
10.75674 6.82181 7.90818 0.664810 -1.459507 1.972816
10.39098 7.40577 6.34866 -0.639511 -0.338637 -0.724728
14.62103 8.17154 6.38192 -0.017805 -0.003451 0.003341
4.73667 7.65516 7.16962 -0.090973 -0.082137 -0.068620
5.56101 8.12963 8.67689 -0.051499 0.027222 0.070392
5.80312 9.09157 7.19858 -0.073987 0.028975 0.009794
7.57821 3.73700 8.46265 0.045116 -0.077662 0.004716
8.37725 5.23940 9.04270 -0.013813 -0.018840 0.024149
6.71253 4.83576 9.56370 -0.045695 0.011917 0.098905
7.52913 7.93548 4.83019 -0.010954 0.008898 -0.039177
8.25581 6.31376 5.01219 0.060702 -0.052707 -0.040801
6.50008 6.47541 4.79363 -0.017350 -0.017738 -0.098369
10.30749 8.49954 7.56090 1.172308 7.083206 1.996760
-----------------------------------------------------------------------------------
total drift: 0.009723 0.006598 -0.003193
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -99.1974766509 eV
energy without entropy= -99.1414447858 energy(sigma->0) = -99.17879936
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.1 %
volume of typ 3: 0.2 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.677 0.968 0.330 1.975
2 1.267 2.798 0.006 4.070
3 1.239 2.935 0.012 4.186
4 0.712 1.455 0.026 2.192
5 0.672 1.504 0.017 2.193
6 0.667 1.453 0.041 2.161
7 0.672 1.503 0.017 2.192
8 0.178 0.003 0.000 0.180
9 0.168 0.002 0.000 0.171
10 0.100 0.000 0.000 0.100
11 0.162 0.002 0.000 0.165
12 0.162 0.002 0.000 0.164
13 0.162 0.002 0.000 0.164
14 0.167 0.002 0.000 0.170
15 0.166 0.002 0.000 0.168
16 0.167 0.002 0.000 0.169
17 0.162 0.002 0.000 0.164
18 0.162 0.002 0.000 0.165
19 0.162 0.002 0.000 0.164
20 0.203 0.004 0.000 0.208
--------------------------------------------------
tot 8.03 12.64 0.45 21.12
total amount of memory used by VASP MPI-rank0 349496. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1814. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 81.964
User time (sec): 75.312
System time (sec): 6.653
Elapsed time (sec): 86.149
Maximum memory used (kb): 1165500.
Average memory used (kb): N/A
Minor page faults: 168305
Major page faults: 0
Voluntary context switches: 9189