iterations/neb0_image04_iter180_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
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 2024.09.30 04:53:07
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 = 200
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 = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
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 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 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 = 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 = 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 = 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 O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 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 0.466 0.252 0.488- 6 1.64 5 1.64
2 0.542 0.499 0.414- 6 1.63 8 1.64
3 0.295 0.351 0.677- 7 1.64 5 1.64
4 0.289 0.590 0.567- 18 0.97 7 1.65
5 0.326 0.230 0.570- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.592 0.346 0.443- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.255 0.507 0.705- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.560 0.661 0.399- 16 1.49 15 1.49 17 1.49 2 1.64
9 0.339 0.106 0.652- 5 1.49
10 0.215 0.219 0.471- 5 1.49
11 0.648 0.291 0.317- 6 1.49
12 0.692 0.345 0.554- 6 1.49
13 0.111 0.517 0.742- 7 1.49
14 0.341 0.555 0.818- 7 1.49
15 0.431 0.733 0.419- 8 1.49
16 0.609 0.691 0.261- 8 1.49
17 0.658 0.712 0.500- 8 1.49
18 0.239 0.667 0.535- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic 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 : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.466363640 0.252040070 0.488142350
0.541898510 0.498864370 0.414397580
0.295204260 0.350754610 0.677196340
0.288933660 0.590184700 0.566850210
0.326237380 0.229846790 0.570468430
0.592367720 0.346328370 0.442725100
0.255368680 0.507227550 0.705496200
0.560495230 0.661230930 0.398516100
0.339253360 0.105696710 0.651579920
0.215064860 0.219234570 0.471337270
0.648070970 0.291241300 0.316520590
0.691639490 0.344647570 0.553500860
0.111136800 0.517354990 0.741907760
0.340850060 0.555252560 0.817536970
0.431276310 0.732822650 0.419048860
0.608934270 0.691478240 0.260864300
0.657839700 0.711591270 0.500046260
0.239151140 0.666720590 0.534922980
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 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. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; 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
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= -0.229E-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 = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 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 = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
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 10
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 : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.46636364 0.25204007 0.48814235
0.54189851 0.49886437 0.41439758
0.29520426 0.35075461 0.67719634
0.28893366 0.59018470 0.56685021
0.32623738 0.22984679 0.57046843
0.59236772 0.34632837 0.44272510
0.25536868 0.50722755 0.70549620
0.56049523 0.66123093 0.39851610
0.33925336 0.10569671 0.65157992
0.21506486 0.21923457 0.47133727
0.64807097 0.29124130 0.31652059
0.69163949 0.34464757 0.55350086
0.11113680 0.51735499 0.74190776
0.34085006 0.55525256 0.81753697
0.43127631 0.73282265 0.41904886
0.60893427 0.69147824 0.26086430
0.65783970 0.71159127 0.50004626
0.23915114 0.66672059 0.53492298
position of ions in cartesian coordinates (Angst):
4.66363640 2.52040070 4.88142350
5.41898510 4.98864370 4.14397580
2.95204260 3.50754610 6.77196340
2.88933660 5.90184700 5.66850210
3.26237380 2.29846790 5.70468430
5.92367720 3.46328370 4.42725100
2.55368680 5.07227550 7.05496200
5.60495230 6.61230930 3.98516100
3.39253360 1.05696710 6.51579920
2.15064860 2.19234570 4.71337270
6.48070970 2.91241300 3.16520590
6.91639490 3.44647570 5.53500860
1.11136800 5.17354990 7.41907760
3.40850060 5.55252560 8.17536970
4.31276310 7.32822650 4.19048860
6.08934270 6.91478240 2.60864300
6.57839700 7.11591270 5.00046260
2.39151140 6.66720590 5.34922980
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3634471E+03 (-0.1435702E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.69127939
-Hartree energ DENC = -2734.93826463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92032198
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00267826
eigenvalues EBANDS = -275.95371972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.44711327 eV
energy without entropy = 363.44443502 energy(sigma->0) = 363.44622052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3625402E+03 (-0.3496721E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.69127939
-Hartree energ DENC = -2734.93826463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92032198
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00330558
eigenvalues EBANDS = -638.49451908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.90694123 eV
energy without entropy = 0.90363565 energy(sigma->0) = 0.90583937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9688604E+02 (-0.9658774E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.69127939
-Hartree energ DENC = -2734.93826463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92032198
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02419325
eigenvalues EBANDS = -735.40144766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.97909968 eV
energy without entropy = -96.00329292 energy(sigma->0) = -95.98716409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4278293E+01 (-0.4268053E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.69127939
-Hartree energ DENC = -2734.93826463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92032198
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02900406
eigenvalues EBANDS = -739.68455176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25739298 eV
energy without entropy = -100.28639703 energy(sigma->0) = -100.26706099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8146692E-01 (-0.8143341E-01)
number of electron 50.0000038 magnetization
augmentation part 2.6867341 magnetization
Broyden mixing:
rms(total) = 0.22343E+01 rms(broyden)= 0.22333E+01
rms(prec ) = 0.27479E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.69127939
-Hartree energ DENC = -2734.93826463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92032198
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02879743
eigenvalues EBANDS = -739.76581205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33885989 eV
energy without entropy = -100.36765732 energy(sigma->0) = -100.34845904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) : 0.8706080E+01 (-0.3101596E+01)
number of electron 50.0000034 magnetization
augmentation part 2.1230290 magnetization
Broyden mixing:
rms(total) = 0.11654E+01 rms(broyden)= 0.11650E+01
rms(prec ) = 0.13029E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1730
1.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.69127939
-Hartree energ DENC = -2839.18924432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66561079
PAW double counting = 3116.60930791 -3055.04880826
entropy T*S EENTRO = 0.02563670
eigenvalues EBANDS = -632.02171339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.63277999 eV
energy without entropy = -91.65841669 energy(sigma->0) = -91.64132556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8631033E+00 (-0.1779938E+00)
number of electron 50.0000035 magnetization
augmentation part 2.0391074 magnetization
Broyden mixing:
rms(total) = 0.48272E+00 rms(broyden)= 0.48265E+00
rms(prec ) = 0.59327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2722
1.1294 1.4151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.69127939
-Hartree energ DENC = -2866.24155232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77764860
PAW double counting = 4744.48807961 -4683.05285461
entropy T*S EENTRO = 0.02662253
eigenvalues EBANDS = -606.09405104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76967664 eV
energy without entropy = -90.79629917 energy(sigma->0) = -90.77855082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4083606E+00 (-0.5641477E-01)
number of electron 50.0000033 magnetization
augmentation part 2.0595537 magnetization
Broyden mixing:
rms(total) = 0.16830E+00 rms(broyden)= 0.16826E+00
rms(prec ) = 0.23641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4448
2.1533 1.0905 1.0905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.69127939
-Hartree energ DENC = -2882.51606479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.06891315
PAW double counting = 5483.09769968 -5421.67880009
entropy T*S EENTRO = 0.02521293
eigenvalues EBANDS = -590.68470751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36131605 eV
energy without entropy = -90.38652898 energy(sigma->0) = -90.36972036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9219862E-01 (-0.1224759E-01)
number of electron 50.0000033 magnetization
augmentation part 2.0644131 magnetization
Broyden mixing:
rms(total) = 0.52012E-01 rms(broyden)= 0.51948E-01
rms(prec ) = 0.10264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3426
2.2692 1.1278 1.1278 0.8454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.69127939
-Hartree energ DENC = -2897.68464286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01195822
PAW double counting = 5776.18915353 -5714.82122308
entropy T*S EENTRO = 0.02670264
eigenvalues EBANDS = -576.31749645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26911743 eV
energy without entropy = -90.29582007 energy(sigma->0) = -90.27801831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1192340E-01 (-0.3411277E-02)
number of electron 50.0000033 magnetization
augmentation part 2.0580207 magnetization
Broyden mixing:
rms(total) = 0.36088E-01 rms(broyden)= 0.36077E-01
rms(prec ) = 0.72878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3304
2.2331 1.4841 0.8826 1.0259 1.0259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.69127939
-Hartree energ DENC = -2903.62907926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28481088
PAW double counting = 5815.36674543 -5754.01301573
entropy T*S EENTRO = 0.02612749
eigenvalues EBANDS = -570.61921343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25719403 eV
energy without entropy = -90.28332153 energy(sigma->0) = -90.26590320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2050243E-02 (-0.1434438E-02)
number of electron 50.0000033 magnetization
augmentation part 2.0556659 magnetization
Broyden mixing:
rms(total) = 0.30474E-01 rms(broyden)= 0.30407E-01
rms(prec ) = 0.59476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3903
2.3328 2.3328 1.0583 1.0583 0.7798 0.7798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.69127939
-Hartree energ DENC = -2907.66606746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38443295
PAW double counting = 5792.45417457 -5731.08005320
entropy T*S EENTRO = 0.02478932
eigenvalues EBANDS = -566.70295104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25924428 eV
energy without entropy = -90.28403359 energy(sigma->0) = -90.26750738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9435016E-03 (-0.4284222E-03)
number of electron 50.0000033 magnetization
augmentation part 2.0552622 magnetization
Broyden mixing:
rms(total) = 0.12426E-01 rms(broyden)= 0.12377E-01
rms(prec ) = 0.29698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4403
2.6027 2.6027 1.1798 1.1798 0.9753 0.7707 0.7707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.69127939
-Hartree energ DENC = -2911.17197696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48200297
PAW double counting = 5779.08005520 -5717.69305202
entropy T*S EENTRO = 0.02560618
eigenvalues EBANDS = -563.30925373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26018778 eV
energy without entropy = -90.28579396 energy(sigma->0) = -90.26872317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.4473579E-02 (-0.3921048E-03)
number of electron 50.0000033 magnetization
augmentation part 2.0574573 magnetization
Broyden mixing:
rms(total) = 0.10303E-01 rms(broyden)= 0.10300E-01
rms(prec ) = 0.20111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4536
2.8962 2.5492 1.5311 1.1219 1.1219 0.9102 0.7491 0.7491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.69127939
-Hartree energ DENC = -2912.84041338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48650927
PAW double counting = 5759.61205822 -5698.20527596
entropy T*S EENTRO = 0.02514137
eigenvalues EBANDS = -561.66911146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26466136 eV
energy without entropy = -90.28980272 energy(sigma->0) = -90.27304181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3284336E-02 (-0.6933755E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0567603 magnetization
Broyden mixing:
rms(total) = 0.57849E-02 rms(broyden)= 0.57718E-02
rms(prec ) = 0.12025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6978
4.6188 2.6234 2.1747 1.1356 1.1356 1.1682 0.9265 0.7490 0.7490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.69127939
-Hartree energ DENC = -2914.25481438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51867805
PAW double counting = 5758.97383184 -5697.56783609
entropy T*S EENTRO = 0.02552068
eigenvalues EBANDS = -560.28975639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26794569 eV
energy without entropy = -90.29346637 energy(sigma->0) = -90.27645259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3599330E-02 (-0.9258381E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0555329 magnetization
Broyden mixing:
rms(total) = 0.35127E-02 rms(broyden)= 0.35096E-02
rms(prec ) = 0.62646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6688
4.9232 2.6373 2.2915 1.1415 1.1415 1.0548 1.0548 0.9503 0.7465 0.7465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.69127939
-Hartree energ DENC = -2915.13678139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52311437
PAW double counting = 5755.40156711 -5693.99611536
entropy T*S EENTRO = 0.02533989
eigenvalues EBANDS = -559.41510022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27154502 eV
energy without entropy = -90.29688492 energy(sigma->0) = -90.27999165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1533463E-02 (-0.1792070E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0559537 magnetization
Broyden mixing:
rms(total) = 0.22325E-02 rms(broyden)= 0.22299E-02
rms(prec ) = 0.44405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7964
5.8793 2.8223 2.3791 1.7300 1.1664 1.1664 1.1015 1.1015 0.9112 0.7514
0.7514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.69127939
-Hartree energ DENC = -2915.23174840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51971676
PAW double counting = 5756.04690719 -5694.64010317
entropy T*S EENTRO = 0.02547970
eigenvalues EBANDS = -559.31976116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27307849 eV
energy without entropy = -90.29855819 energy(sigma->0) = -90.28157172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.1597880E-02 (-0.3417497E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0567660 magnetization
Broyden mixing:
rms(total) = 0.24461E-02 rms(broyden)= 0.24433E-02
rms(prec ) = 0.33445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7205
5.9454 2.8208 2.4733 1.9273 1.0859 1.0859 0.7509 0.7509 0.9870 0.9870
0.9159 0.9159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.69127939
-Hartree energ DENC = -2915.17415688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50892247
PAW double counting = 5755.61015433 -5694.20255665
entropy T*S EENTRO = 0.02534410
eigenvalues EBANDS = -559.36881433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27467637 eV
energy without entropy = -90.30002047 energy(sigma->0) = -90.28312440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2674436E-03 (-0.4749100E-05)
number of electron 50.0000033 magnetization
augmentation part 2.0564109 magnetization
Broyden mixing:
rms(total) = 0.12699E-02 rms(broyden)= 0.12695E-02
rms(prec ) = 0.17648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8534
6.7604 3.3823 2.4286 2.4286 1.2598 1.2598 1.1994 1.1994 0.7528 0.7528
1.0019 0.8344 0.8344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.69127939
-Hartree energ DENC = -2915.24120575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51222681
PAW double counting = 5757.55053137 -5696.14414011
entropy T*S EENTRO = 0.02535083
eigenvalues EBANDS = -559.30413755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27494381 eV
energy without entropy = -90.30029464 energy(sigma->0) = -90.28339409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.3125014E-03 (-0.1382509E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0559508 magnetization
Broyden mixing:
rms(total) = 0.17797E-02 rms(broyden)= 0.17782E-02
rms(prec ) = 0.23364E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8110
6.9641 3.7695 2.5598 2.2833 1.4089 1.1255 1.1255 1.0772 1.0772 0.8913
0.7511 0.7511 0.7848 0.7848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.69127939
-Hartree energ DENC = -2915.24427711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51172441
PAW double counting = 5758.42089835 -5697.01501932
entropy T*S EENTRO = 0.02534398
eigenvalues EBANDS = -559.30035720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27525631 eV
energy without entropy = -90.30060029 energy(sigma->0) = -90.28370430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.4209904E-04 (-0.1025174E-05)
number of electron 50.0000033 magnetization
augmentation part 2.0559816 magnetization
Broyden mixing:
rms(total) = 0.11951E-02 rms(broyden)= 0.11950E-02
rms(prec ) = 0.15364E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7984
7.1382 3.7555 2.4308 2.4308 1.5334 1.0007 1.0007 1.1616 1.1616 0.7518
0.7518 1.1810 1.0309 0.8977 0.7496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.69127939
-Hartree energ DENC = -2915.24261042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51203242
PAW double counting = 5758.57416696 -5697.16827739
entropy T*S EENTRO = 0.02536334
eigenvalues EBANDS = -559.30240391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27529841 eV
energy without entropy = -90.30066175 energy(sigma->0) = -90.28375286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.6839491E-04 (-0.5020397E-05)
number of electron 50.0000033 magnetization
augmentation part 2.0562053 magnetization
Broyden mixing:
rms(total) = 0.59117E-03 rms(broyden)= 0.58937E-03
rms(prec ) = 0.77370E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8633
7.5301 4.3948 2.5421 2.5421 1.7750 1.7112 0.9912 0.9912 1.1176 1.1176
0.7519 0.7519 0.9852 0.9852 0.8595 0.7658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.69127939
-Hartree energ DENC = -2915.21234500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51073731
PAW double counting = 5757.53650341 -5696.13036032
entropy T*S EENTRO = 0.02535694
eigenvalues EBANDS = -559.33168973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27536680 eV
energy without entropy = -90.30072374 energy(sigma->0) = -90.28381912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.3893950E-04 (-0.5457870E-06)
number of electron 50.0000033 magnetization
augmentation part 2.0562290 magnetization
Broyden mixing:
rms(total) = 0.52165E-03 rms(broyden)= 0.52158E-03
rms(prec ) = 0.66163E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8327
7.6881 4.4831 2.6126 2.4714 2.1031 0.8991 0.8991 1.4069 1.1505 1.1505
0.7518 0.7518 1.0786 1.0786 0.9383 0.9383 0.7540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.69127939
-Hartree energ DENC = -2915.20612724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51048667
PAW double counting = 5757.13709536 -5695.73096706
entropy T*S EENTRO = 0.02536176
eigenvalues EBANDS = -559.33768583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27540574 eV
energy without entropy = -90.30076751 energy(sigma->0) = -90.28385967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.1076190E-04 (-0.1538470E-06)
number of electron 50.0000033 magnetization
augmentation part 2.0562632 magnetization
Broyden mixing:
rms(total) = 0.52727E-03 rms(broyden)= 0.52725E-03
rms(prec ) = 0.67463E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8632
7.7530 4.8167 2.9482 2.4854 2.0634 1.0018 1.0018 1.4844 1.4844 1.1891
1.1891 0.7518 0.7518 0.9861 0.9861 1.0018 0.8972 0.7452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.69127939
-Hartree energ DENC = -2915.20324492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51040760
PAW double counting = 5757.09570720 -5695.68949193
entropy T*S EENTRO = 0.02536416
eigenvalues EBANDS = -559.34058920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27541651 eV
energy without entropy = -90.30078067 energy(sigma->0) = -90.28387123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.6366924E-05 (-0.2128113E-06)
number of electron 50.0000033 magnetization
augmentation part 2.0562632 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.69127939
-Hartree energ DENC = -2915.20891023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51067240
PAW double counting = 5757.32818729 -5695.92201666
entropy T*S EENTRO = 0.02536145
eigenvalues EBANDS = -559.33514770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27542287 eV
energy without entropy = -90.30078432 energy(sigma->0) = -90.28387669
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6543 2 -79.5912 3 -79.5733 4 -79.5615 5 -93.0780
6 -93.0573 7 -92.9209 8 -92.6167 9 -39.5832 10 -39.6002
11 -39.6228 12 -39.6217 13 -39.4908 14 -39.4036 15 -39.5382
16 -39.5532 17 -39.5653 18 -44.0056
E-fermi : -5.6923 XC(G=0): -2.6559 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1726 2.00000
2 -23.9268 2.00000
3 -23.5823 2.00000
4 -23.2742 2.00000
5 -14.0984 2.00000
6 -13.4211 2.00000
7 -12.5888 2.00000
8 -11.5315 2.00000
9 -10.4214 2.00000
10 -9.8371 2.00000
11 -9.3339 2.00000
12 -9.2733 2.00000
13 -8.8202 2.00000
14 -8.7135 2.00000
15 -8.3632 2.00000
16 -8.0607 2.00000
17 -7.8109 2.00000
18 -7.2483 2.00000
19 -7.1872 2.00000
20 -7.0354 2.00000
21 -6.7024 2.00000
22 -6.3445 2.00004
23 -6.1776 2.00320
24 -5.8903 2.04812
25 -5.8402 1.94572
26 -0.0592 0.00000
27 0.2144 0.00000
28 0.5136 0.00000
29 0.6582 0.00000
30 0.9435 0.00000
31 1.1802 0.00000
32 1.3954 0.00000
33 1.5247 0.00000
34 1.5956 0.00000
35 1.7938 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1732 2.00000
2 -23.9273 2.00000
3 -23.5826 2.00000
4 -23.2748 2.00000
5 -14.0986 2.00000
6 -13.4214 2.00000
7 -12.5891 2.00000
8 -11.5324 2.00000
9 -10.4202 2.00000
10 -9.8378 2.00000
11 -9.3372 2.00000
12 -9.2731 2.00000
13 -8.8198 2.00000
14 -8.7129 2.00000
15 -8.3635 2.00000
16 -8.0619 2.00000
17 -7.8116 2.00000
18 -7.2482 2.00000
19 -7.1878 2.00000
20 -7.0374 2.00000
21 -6.7031 2.00000
22 -6.3466 2.00004
23 -6.1786 2.00313
24 -5.8859 2.04298
25 -5.8465 1.96442
26 0.1334 0.00000
27 0.2715 0.00000
28 0.4940 0.00000
29 0.5803 0.00000
30 0.8837 0.00000
31 1.0225 0.00000
32 1.3231 0.00000
33 1.4094 0.00000
34 1.6163 0.00000
35 1.7173 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1730 2.00000
2 -23.9272 2.00000
3 -23.5827 2.00000
4 -23.2749 2.00000
5 -14.0981 2.00000
6 -13.4214 2.00000
7 -12.5906 2.00000
8 -11.5323 2.00000
9 -10.4166 2.00000
10 -9.8399 2.00000
11 -9.3366 2.00000
12 -9.2770 2.00000
13 -8.8201 2.00000
14 -8.7081 2.00000
15 -8.3649 2.00000
16 -8.0629 2.00000
17 -7.8150 2.00000
18 -7.2460 2.00000
19 -7.1884 2.00000
20 -7.0370 2.00000
21 -6.7023 2.00000
22 -6.3403 2.00005
23 -6.1828 2.00286
24 -5.8915 2.04941
25 -5.8371 1.93605
26 0.0066 0.00000
27 0.2784 0.00000
28 0.4936 0.00000
29 0.6801 0.00000
30 0.9104 0.00000
31 1.0543 0.00000
32 1.1591 0.00000
33 1.5699 0.00000
34 1.6919 0.00000
35 1.7783 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1732 2.00000
2 -23.9272 2.00000
3 -23.5827 2.00000
4 -23.2748 2.00000
5 -14.0987 2.00000
6 -13.4214 2.00000
7 -12.5891 2.00000
8 -11.5323 2.00000
9 -10.4213 2.00000
10 -9.8376 2.00000
11 -9.3342 2.00000
12 -9.2741 2.00000
13 -8.8203 2.00000
14 -8.7139 2.00000
15 -8.3632 2.00000
16 -8.0624 2.00000
17 -7.8112 2.00000
18 -7.2486 2.00000
19 -7.1880 2.00000
20 -7.0364 2.00000
21 -6.7032 2.00000
22 -6.3447 2.00004
23 -6.1786 2.00313
24 -5.8904 2.04826
25 -5.8418 1.95071
26 -0.0014 0.00000
27 0.2372 0.00000
28 0.5644 0.00000
29 0.7003 0.00000
30 0.7392 0.00000
31 1.2499 0.00000
32 1.3268 0.00000
33 1.4568 0.00000
34 1.5968 0.00000
35 1.6957 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1730 2.00000
2 -23.9273 2.00000
3 -23.5826 2.00000
4 -23.2749 2.00000
5 -14.0981 2.00000
6 -13.4214 2.00000
7 -12.5906 2.00000
8 -11.5324 2.00000
9 -10.4150 2.00000
10 -9.8402 2.00000
11 -9.3394 2.00000
12 -9.2762 2.00000
13 -8.8192 2.00000
14 -8.7067 2.00000
15 -8.3648 2.00000
16 -8.0634 2.00000
17 -7.8153 2.00000
18 -7.2453 2.00000
19 -7.1883 2.00000
20 -7.0382 2.00000
21 -6.7023 2.00000
22 -6.3419 2.00004
23 -6.1829 2.00285
24 -5.8865 2.04367
25 -5.8423 1.95234
26 0.1913 0.00000
27 0.3292 0.00000
28 0.5201 0.00000
29 0.5992 0.00000
30 0.8242 0.00000
31 1.0433 0.00000
32 1.1999 0.00000
33 1.3879 0.00000
34 1.4469 0.00000
35 1.7055 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1730 2.00000
2 -23.9272 2.00000
3 -23.5826 2.00000
4 -23.2749 2.00000
5 -14.0982 2.00000
6 -13.4214 2.00000
7 -12.5906 2.00000
8 -11.5322 2.00000
9 -10.4162 2.00000
10 -9.8401 2.00000
11 -9.3365 2.00000
12 -9.2773 2.00000
13 -8.8197 2.00000
14 -8.7079 2.00000
15 -8.3644 2.00000
16 -8.0640 2.00000
17 -7.8149 2.00000
18 -7.2456 2.00000
19 -7.1881 2.00000
20 -7.0371 2.00000
21 -6.7021 2.00000
22 -6.3400 2.00005
23 -6.1832 2.00283
24 -5.8910 2.04886
25 -5.8382 1.93951
26 0.0266 0.00000
27 0.3127 0.00000
28 0.5514 0.00000
29 0.6892 0.00000
30 0.8862 0.00000
31 0.9931 0.00000
32 1.3122 0.00000
33 1.4601 0.00000
34 1.5329 0.00000
35 1.6370 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1732 2.00000
2 -23.9273 2.00000
3 -23.5824 2.00000
4 -23.2748 2.00000
5 -14.0987 2.00000
6 -13.4214 2.00000
7 -12.5892 2.00000
8 -11.5324 2.00000
9 -10.4198 2.00000
10 -9.8381 2.00000
11 -9.3371 2.00000
12 -9.2734 2.00000
13 -8.8193 2.00000
14 -8.7126 2.00000
15 -8.3632 2.00000
16 -8.0629 2.00000
17 -7.8115 2.00000
18 -7.2476 2.00000
19 -7.1878 2.00000
20 -7.0377 2.00000
21 -6.7029 2.00000
22 -6.3462 2.00004
23 -6.1788 2.00312
24 -5.8852 2.04205
25 -5.8475 1.96728
26 0.1274 0.00000
27 0.3091 0.00000
28 0.5554 0.00000
29 0.6994 0.00000
30 0.8987 0.00000
31 0.9872 0.00000
32 1.2371 0.00000
33 1.3619 0.00000
34 1.5131 0.00000
35 1.6252 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1726 2.00000
2 -23.9269 2.00000
3 -23.5822 2.00000
4 -23.2745 2.00000
5 -14.0980 2.00000
6 -13.4211 2.00000
7 -12.5904 2.00000
8 -11.5320 2.00000
9 -10.4146 2.00000
10 -9.8402 2.00000
11 -9.3390 2.00000
12 -9.2763 2.00000
13 -8.8185 2.00000
14 -8.7063 2.00000
15 -8.3640 2.00000
16 -8.0641 2.00000
17 -7.8147 2.00000
18 -7.2442 2.00000
19 -7.1874 2.00000
20 -7.0378 2.00000
21 -6.7013 2.00000
22 -6.3410 2.00004
23 -6.1830 2.00284
24 -5.8854 2.04234
25 -5.8429 1.95399
26 0.1763 0.00000
27 0.3563 0.00000
28 0.5736 0.00000
29 0.6310 0.00000
30 0.8939 0.00000
31 1.1050 0.00000
32 1.1920 0.00000
33 1.3421 0.00000
34 1.4747 0.00000
35 1.6196 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
13.676 -16.756 -0.035 -0.018 0.007 0.044 0.022 -0.008
-16.756 20.561 0.044 0.022 -0.008 -0.056 -0.028 0.010
-0.035 0.044 -10.246 0.020 -0.051 12.656 -0.027 0.068
-0.018 0.022 0.020 -10.241 0.060 -0.027 12.649 -0.080
0.007 -0.008 -0.051 0.060 -10.333 0.068 -0.080 12.772
0.044 -0.056 12.656 -0.027 0.068 -15.551 0.036 -0.091
0.022 -0.028 -0.027 12.649 -0.080 0.036 -15.542 0.108
-0.008 0.010 0.068 -0.080 12.772 -0.091 0.108 -15.708
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.122 0.061 -0.022 0.049 0.025 -0.009
0.579 0.140 0.113 0.057 -0.021 0.022 0.011 -0.004
0.122 0.113 2.285 -0.043 0.105 0.289 -0.028 0.070
0.061 0.057 -0.043 2.285 -0.117 -0.028 0.284 -0.082
-0.022 -0.021 0.105 -0.117 2.463 0.070 -0.082 0.409
0.049 0.022 0.289 -0.028 0.070 0.041 -0.008 0.020
0.025 0.011 -0.028 0.284 -0.082 -0.008 0.041 -0.023
-0.009 -0.004 0.070 -0.082 0.409 0.020 -0.023 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 143.15578 1065.11290 -266.57951 -34.98383 -153.88247 -625.07061
Hartree 896.24606 1464.70502 554.27617 -16.22571 -90.46177 -456.40787
E(xc) -204.39659 -203.47447 -204.54290 -0.09157 -0.22214 -0.34874
Local -1627.02775 -3074.44414 -880.55492 42.37038 233.87309 1071.52613
n-local 15.36180 15.58085 16.77000 -0.65562 -0.13029 0.46212
augment 7.92529 6.25291 8.01042 0.67009 0.56239 0.24055
Kinetic 758.68804 715.99994 761.95062 9.13713 10.09835 9.19597
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5143196 -2.7339351 -3.1370658 0.2208816 -0.1628429 -0.4024512
in kB -4.0283859 -4.3802489 -5.0261357 0.3538915 -0.2609032 -0.6447981
external PRESSURE = -4.4782568 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.480E+02 0.171E+03 0.625E+02 0.507E+02 -.185E+03 -.697E+02 -.275E+01 0.143E+02 0.718E+01 -.253E-04 -.128E-02 -.196E-03
-.517E+02 -.544E+02 0.936E+02 0.376E+02 0.526E+02 -.962E+02 0.142E+02 0.178E+01 0.256E+01 0.888E-03 0.545E-03 -.165E-04
0.688E+02 0.828E+02 -.163E+03 -.668E+02 -.902E+02 0.178E+03 -.193E+01 0.728E+01 -.155E+02 -.374E-03 0.101E-03 -.172E-03
0.549E+02 -.128E+03 0.461E+02 -.268E+02 0.112E+03 -.603E+02 -.281E+02 0.161E+02 0.142E+02 -.413E-03 0.316E-03 0.597E-03
0.927E+02 0.150E+03 0.400E+01 -.951E+02 -.153E+03 -.413E+01 0.228E+01 0.288E+01 0.244E+00 0.484E-03 -.816E-03 -.800E-03
-.162E+03 0.662E+02 0.406E+02 0.166E+03 -.670E+02 -.409E+02 -.370E+01 0.778E+00 0.269E+00 0.640E-04 -.160E-02 0.272E-03
0.838E+02 -.705E+02 -.152E+03 -.853E+02 0.725E+02 0.155E+03 0.143E+01 -.199E+01 -.238E+01 -.376E-03 0.764E-03 0.421E-03
-.529E+02 -.145E+03 0.483E+02 0.536E+02 0.149E+03 -.489E+02 -.767E+00 -.371E+01 0.589E+00 0.157E-03 0.141E-02 -.104E-03
0.405E+01 0.444E+02 -.252E+02 -.376E+01 -.470E+02 0.269E+02 -.281E+00 0.263E+01 -.175E+01 0.107E-04 -.732E-04 -.737E-04
0.412E+02 0.195E+02 0.300E+02 -.435E+02 -.197E+02 -.320E+02 0.233E+01 0.220E+00 0.208E+01 0.308E-04 -.750E-04 -.145E-04
-.290E+02 0.221E+02 0.409E+02 0.303E+02 -.234E+02 -.437E+02 -.119E+01 0.117E+01 0.272E+01 0.297E-04 -.154E-03 -.140E-05
-.438E+02 0.789E+01 -.281E+02 0.460E+02 -.789E+01 0.305E+02 -.209E+01 0.529E-01 -.237E+01 0.459E-04 -.105E-03 0.107E-04
0.459E+02 -.889E+01 -.234E+02 -.489E+02 0.909E+01 0.242E+02 0.303E+01 -.198E+00 -.782E+00 0.133E-04 0.283E-04 0.198E-04
-.150E+02 -.205E+02 -.457E+02 0.169E+02 0.215E+02 0.481E+02 -.182E+01 -.102E+01 -.239E+01 -.554E-04 0.607E-04 0.349E-06
0.176E+02 -.362E+02 0.107E+02 -.202E+02 0.377E+02 -.104E+02 0.267E+01 -.147E+01 -.465E+00 0.482E-04 0.136E-03 0.764E-06
-.172E+02 -.197E+02 0.388E+02 0.182E+02 0.204E+02 -.417E+02 -.985E+00 -.638E+00 0.287E+01 -.751E-06 0.123E-03 0.302E-04
-.316E+02 -.260E+02 -.197E+02 0.336E+02 0.270E+02 0.218E+02 -.198E+01 -.105E+01 -.210E+01 -.429E-04 0.962E-04 -.516E-04
0.583E+02 -.851E+02 0.338E+02 -.625E+02 0.917E+02 -.366E+02 0.415E+01 -.665E+01 0.298E+01 -.780E-04 0.166E-03 0.100E-04
-----------------------------------------------------------------------------------------------
0.156E+02 -.305E+02 -.794E+01 0.355E-13 -.284E-13 0.284E-13 -.155E+02 0.305E+02 0.796E+01 0.406E-03 -.349E-03 -.678E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66364 2.52040 4.88142 -0.086362 -0.021851 -0.000391
5.41899 4.98864 4.14398 0.028810 -0.016691 -0.028408
2.95204 3.50755 6.77196 0.058069 -0.112298 -0.066248
2.88934 5.90185 5.66850 -0.017949 -0.025545 0.012841
3.26237 2.29847 5.70468 -0.046332 0.035355 0.111461
5.92368 3.46328 4.42725 -0.087434 0.016041 0.008283
2.55369 5.07228 7.05496 -0.076794 0.079398 0.042447
5.60495 6.61231 3.98516 -0.067726 0.187089 0.059502
3.39253 1.05697 6.51580 0.011624 -0.009270 -0.066037
2.15065 2.19235 4.71337 0.044341 0.018915 0.026149
6.48071 2.91241 3.16521 0.022569 -0.073600 -0.005677
6.91639 3.44648 5.53501 0.093414 0.052323 0.009399
1.11137 5.17355 7.41908 -0.024539 -0.003034 -0.037327
3.40850 5.55253 8.17537 0.009483 -0.025346 -0.030099
4.31276 7.32823 4.19049 0.095250 -0.041729 -0.110949
6.08934 6.91478 2.60864 0.091250 -0.005140 -0.035317
6.57840 7.11591 5.00046 0.048179 -0.015713 -0.032695
2.39151 6.66721 5.34923 -0.095853 -0.038904 0.143067
-----------------------------------------------------------------------------------
total drift: 0.010566 -0.010993 0.016331
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2754228732 eV
energy without entropy= -90.3007843246 energy(sigma->0) = -90.28387669
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.980 0.005 4.218
2 1.231 2.984 0.004 4.220
3 1.234 2.979 0.005 4.218
4 1.241 2.960 0.010 4.211
5 0.669 0.952 0.308 1.930
6 0.669 0.961 0.315 1.945
7 0.672 0.961 0.304 1.937
8 0.685 0.978 0.206 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.77 1.16 26.08
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.209
User time (sec): 160.298
System time (sec): 0.912
Elapsed time (sec): 161.388
Maximum memory used (kb): 889376.
Average memory used (kb): N/A
Minor page faults: 155339
Major page faults: 0
Voluntary context switches: 2548