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 2024.08.30 12:31:12
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 1.11 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
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
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
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
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
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 H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.013 0.368 0.691-
2 0.811 0.326 0.096- 18 2.13 27 2.15 30 2.17
3 0.752 0.782 0.026- 7 1.56 29 2.66
4 0.824 0.900 0.277-
5 0.636 0.472 0.737- 8 2.49
6 0.393 0.433 0.036-
7 0.650 0.756 0.911- 3 1.56 29 1.93
8 0.761 0.566 0.862- 5 2.49
9 0.400 0.965 0.121-
10 0.355 0.744 0.379- 26 2.38 14 2.40 25 2.59
11 0.416 0.062 0.879- 35 1.13
12 0.440 0.241 0.619- 31 1.10 13 1.79
13 0.520 0.198 0.753- 31 1.68 12 1.79 24 1.81
14 0.441 0.627 0.356- 25 2.27 15 2.38 10 2.40 23 2.45
15 0.583 0.520 0.377- 14 2.38
16 0.620 0.163 0.256-
17 0.154 0.495 0.695-
18 0.875 0.316 0.287- 19 1.86 2 2.13 30 2.25
19 0.913 0.399 0.362- 18 1.86
20 0.670 0.943 0.507-
21 0.062 0.100 0.880-
22 0.897 0.658 0.356- 23 2.31
23 0.138 0.588 0.338- 22 2.31 14 2.45
24 0.644 0.213 0.894- 13 1.81
25 0.587 0.698 0.226- 14 2.27 10 2.59
26 0.266 0.740 0.589- 10 2.38
27 0.076 0.362 0.092- 30 2.06 2 2.15
28 0.753 0.152 0.546- 31 2.38
29 0.439 0.727 0.991- 7 1.93 3 2.66
30 0.035 0.262 0.142- 27 2.06 2 2.17 18 2.25
31 0.582 0.243 0.628- 12 1.10 13 1.68 28 2.38
32 0.203 0.827 0.172-
33 0.666 0.312 0.804-
34 0.954 0.283 0.731-
35 0.524 0.080 0.815- 11 1.13
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.012786110 0.367539180 0.690672300
0.811294980 0.325527290 0.096488190
0.752356550 0.781750440 0.026099040
0.824455590 0.899614240 0.276639010
0.635611260 0.471655610 0.737254020
0.393418320 0.433499560 0.035759340
0.650182770 0.756485770 0.910831560
0.760564980 0.565803040 0.862159810
0.399910560 0.965084190 0.120533150
0.355353480 0.743917660 0.378811130
0.416187220 0.062008180 0.878784100
0.439589410 0.241303290 0.619197040
0.520250530 0.198260140 0.753318660
0.440949100 0.627173290 0.355642350
0.583336580 0.520252330 0.377287310
0.620481360 0.163188470 0.256316170
0.153577430 0.494719410 0.695421610
0.875489880 0.315617330 0.286966400
0.912686370 0.399435530 0.361886930
0.669972190 0.942536370 0.507181260
0.062349020 0.100302440 0.880265870
0.896988260 0.658304940 0.355577370
0.138059620 0.588214630 0.337617940
0.644121150 0.212716190 0.893631170
0.587373720 0.697500380 0.226129180
0.266197230 0.740484480 0.589245160
0.075824270 0.362100310 0.091773760
0.752638190 0.152475160 0.546090540
0.438986820 0.726921100 0.990712680
0.034757340 0.262282650 0.142000990
0.582241430 0.242689950 0.628060890
0.203276390 0.826688630 0.171981400
0.665667800 0.311909660 0.803670620
0.954336550 0.283119110 0.730832780
0.523921230 0.079656000 0.814560550
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
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 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 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 87
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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. 12.50 32.07 17.67*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= -0.134E-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 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 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 = 0.29E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
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 19
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 : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.01278611 0.36753918 0.69067230
0.81129498 0.32552729 0.09648819
0.75235655 0.78175044 0.02609904
0.82445559 0.89961424 0.27663901
0.63561126 0.47165561 0.73725402
0.39341832 0.43349956 0.03575934
0.65018277 0.75648577 0.91083156
0.76056498 0.56580304 0.86215981
0.39991056 0.96508419 0.12053315
0.35535348 0.74391766 0.37881113
0.41618722 0.06200818 0.87878410
0.43958941 0.24130329 0.61919704
0.52025053 0.19826014 0.75331866
0.44094910 0.62717329 0.35564235
0.58333658 0.52025233 0.37728731
0.62048136 0.16318847 0.25631617
0.15357743 0.49471941 0.69542161
0.87548988 0.31561733 0.28696640
0.91268637 0.39943553 0.36188693
0.66997219 0.94253637 0.50718126
0.06234902 0.10030244 0.88026587
0.89698826 0.65830494 0.35557737
0.13805962 0.58821463 0.33761794
0.64412115 0.21271619 0.89363117
0.58737372 0.69750038 0.22612918
0.26619723 0.74048448 0.58924516
0.07582427 0.36210031 0.09177376
0.75263819 0.15247516 0.54609054
0.43898682 0.72692110 0.99071268
0.03475734 0.26228265 0.14200099
0.58224143 0.24268995 0.62806089
0.20327639 0.82668863 0.17198140
0.66566780 0.31190966 0.80367062
0.95433655 0.28311911 0.73083278
0.52392123 0.07965600 0.81456055
position of ions in cartesian coordinates (Angst):
0.09798124 7.22695965 7.48499529
6.21703456 6.40087566 1.04566760
5.76538348 15.37163708 0.28284208
6.31788563 17.68920476 2.99800888
4.87075265 9.27421142 7.98981350
3.01480393 8.52394520 0.38753327
4.98241558 14.87485534 9.87091843
5.82828550 11.12544176 9.34345002
3.06455461 18.97654694 1.30624909
2.72310925 14.62772734 4.10527471
3.18928429 1.21927304 9.52361178
3.36861761 4.74477072 6.71039931
3.98673184 3.89840896 8.16391018
3.37903705 12.33217112 3.85418861
4.47016655 10.22977359 4.08876067
4.75481071 3.20879120 2.77776498
1.17687920 9.72771723 7.53646480
6.70896650 6.20601512 3.10992949
6.99400692 7.85414077 3.92186275
5.13406389 18.53318690 5.49645518
0.47778678 1.97225691 9.53967010
6.87371074 12.94431587 3.85348441
1.05796467 11.56612309 3.65885340
4.93596478 4.18265972 9.68451333
4.50110355 13.71501972 2.45062072
2.03989599 14.56022038 6.38580300
0.58104896 7.12001461 0.99457610
5.76754171 2.99813432 5.91812517
3.36399990 14.29352228 10.73661090
0.26634897 5.15728998 1.53890165
4.46177430 4.77203676 6.80645916
1.55772730 16.25526120 1.86380715
5.10107892 6.13311084 8.70958746
7.31317642 5.56699937 7.92022485
4.01486078 1.56628389 8.82760447
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 153600. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3168. kBytes
fftplans : 19938. kBytes
grid : 44685. kBytes
one-center: 107. kBytes
wavefun : 55702. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 1481 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.6004551E+03 (-0.3841679E+04)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1521.09112230
-Hartree energ DENC = -1750.00489892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.79558917
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.01932791
eigenvalues EBANDS = -177.89034439
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 600.45509717 eV
energy without entropy = 600.47442508 energy(sigma->0) = 600.46153981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.5912643E+03 (-0.5727761E+03)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1521.09112230
-Hartree energ DENC = -1750.00489892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.79558917
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.00213947
eigenvalues EBANDS = -769.17179445
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9.19083554 eV
energy without entropy = 9.19297501 energy(sigma->0) = 9.19154870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 951
total energy-change (2. order) :-0.8617454E+02 (-0.8442292E+02)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1521.09112230
-Hartree energ DENC = -1750.00489892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.79558917
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.03823517
eigenvalues EBANDS = -855.31023809
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -76.98370379 eV
energy without entropy = -76.94546862 energy(sigma->0) = -76.97095874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) :-0.5125128E+01 (-0.5058628E+01)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1521.09112230
-Hartree energ DENC = -1750.00489892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.79558917
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.03282414
eigenvalues EBANDS = -860.44077663
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -82.10883130 eV
energy without entropy = -82.07600716 energy(sigma->0) = -82.09788992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1050
total energy-change (2. order) :-0.1924472E+00 (-0.1910846E+00)
number of electron 136.0000021 magnetization
augmentation part -8.0630102 magnetization
Broyden mixing:
rms(total) = 0.36436E+01 rms(broyden)= 0.36432E+01
rms(prec ) = 0.41696E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1521.09112230
-Hartree energ DENC = -1750.00489892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.79558917
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.03040976
eigenvalues EBANDS = -860.63563820
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -82.30127849 eV
energy without entropy = -82.27086873 energy(sigma->0) = -82.29114190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1059
total energy-change (2. order) : 0.2485492E+02 (-0.2009493E+02)
number of electron 136.0000017 magnetization
augmentation part -7.6423919 magnetization
Broyden mixing:
rms(total) = 0.21176E+01 rms(broyden)= 0.21174E+01
rms(prec ) = 0.30149E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0799
1.0799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1521.09112230
-Hartree energ DENC = -1907.66455723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.40026137
PAW double counting = 6468.17140504 -5910.34153760
entropy T*S EENTRO = 0.02154421
eigenvalues EBANDS = -681.22961905
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.44636062 eV
energy without entropy = -57.46790482 energy(sigma->0) = -57.45354202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1041
total energy-change (2. order) :-0.3547573E+01 (-0.1144855E+02)
number of electron 136.0000013 magnetization
augmentation part -7.8514934 magnetization
Broyden mixing:
rms(total) = 0.16888E+01 rms(broyden)= 0.16888E+01
rms(prec ) = 0.32588E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8908
1.3572 0.4244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1521.09112230
-Hartree energ DENC = -1881.09010082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.43466766
PAW double counting = 8641.87041277 -8084.44996920
entropy T*S EENTRO = -0.00523040
eigenvalues EBANDS = -711.88104410
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.99393402 eV
energy without entropy = -60.98870362 energy(sigma->0) = -60.99219055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1041
total energy-change (2. order) : 0.8766870E+01 (-0.6323791E+01)
number of electron 136.0000015 magnetization
augmentation part -7.8993039 magnetization
Broyden mixing:
rms(total) = 0.10147E+01 rms(broyden)= 0.10147E+01
rms(prec ) = 0.15348E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8728
1.6508 0.6709 0.2967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1521.09112230
-Hartree energ DENC = -1895.38738156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.72817605
PAW double counting = 10725.95997487 -10168.93850642
entropy T*S EENTRO = 0.00925058
eigenvalues EBANDS = -689.13889075
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.22706393 eV
energy without entropy = -52.23631451 energy(sigma->0) = -52.23014746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1041
total energy-change (2. order) : 0.1363632E+00 (-0.3039706E+01)
number of electron 136.0000014 magnetization
augmentation part -7.9415576 magnetization
Broyden mixing:
rms(total) = 0.74273E+00 rms(broyden)= 0.74272E+00
rms(prec ) = 0.15292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8257
1.8101 0.6146 0.6146 0.2635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1521.09112230
-Hartree energ DENC = -1900.60189429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.03697929
PAW double counting = 12893.64514499 -12337.04076989
entropy T*S EENTRO = 0.06126282
eigenvalues EBANDS = -684.11413042
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.09070069 eV
energy without entropy = -52.15196351 energy(sigma->0) = -52.11112163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 969
total energy-change (2. order) : 0.1491252E+01 (-0.1941184E+01)
number of electron 136.0000015 magnetization
augmentation part -7.9168887 magnetization
Broyden mixing:
rms(total) = 0.56637E+00 rms(broyden)= 0.56636E+00
rms(prec ) = 0.10780E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7883
1.9483 0.7515 0.7515 0.2724 0.2178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1521.09112230
-Hartree energ DENC = -1903.26177291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.66656219
PAW double counting = 13948.50904000 -13392.14120756
entropy T*S EENTRO = 0.03159549
eigenvalues EBANDS = -680.06720655
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.59944831 eV
energy without entropy = -50.63104381 energy(sigma->0) = -50.60998014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.4445801E+00 (-0.1186811E+01)
number of electron 136.0000015 magnetization
augmentation part -7.9223301 magnetization
Broyden mixing:
rms(total) = 0.33674E+00 rms(broyden)= 0.33673E+00
rms(prec ) = 0.49242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7847
2.0717 0.8705 0.8705 0.4065 0.2832 0.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1521.09112230
-Hartree energ DENC = -1907.00405794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.36472954
PAW double counting = 14617.39483912 -14061.20356155
entropy T*S EENTRO = -0.00655173
eigenvalues EBANDS = -675.96747193
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.15486818 eV
energy without entropy = -50.14831645 energy(sigma->0) = -50.15268427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 987
total energy-change (2. order) : 0.3737983E+00 (-0.1365501E+00)
number of electron 136.0000015 magnetization
augmentation part -7.9277875 magnetization
Broyden mixing:
rms(total) = 0.17985E+00 rms(broyden)= 0.17985E+00
rms(prec ) = 0.24076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8002
2.1137 1.0373 1.0373 0.4652 0.4652 0.2776 0.2052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1521.09112230
-Hartree energ DENC = -1909.62961800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.12079550
PAW double counting = 14991.64359442 -14435.57617296
entropy T*S EENTRO = -0.02399656
eigenvalues EBANDS = -673.07074668
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.78106989 eV
energy without entropy = -49.75707333 energy(sigma->0) = -49.77307104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 978
total energy-change (2. order) : 0.1577928E-01 (-0.7098895E-01)
number of electron 136.0000015 magnetization
augmentation part -7.9311379 magnetization
Broyden mixing:
rms(total) = 0.15011E+00 rms(broyden)= 0.15011E+00
rms(prec ) = 0.22257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7878
2.0515 1.3310 1.0469 0.5166 0.5166 0.2051 0.2780 0.3568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1521.09112230
-Hartree energ DENC = -1912.23885972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.99664784
PAW double counting = 15054.25369273 -14498.23736133
entropy T*S EENTRO = -0.01686359
eigenvalues EBANDS = -670.52591625
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.76529061 eV
energy without entropy = -49.74842702 energy(sigma->0) = -49.75966941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.4975062E-01 (-0.2636365E-01)
number of electron 136.0000015 magnetization
augmentation part -7.9288724 magnetization
Broyden mixing:
rms(total) = 0.75306E-01 rms(broyden)= 0.75304E-01
rms(prec ) = 0.94680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8383
2.0448 2.0448 0.8290 0.8290 0.5671 0.4315 0.2047 0.2766 0.3172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1521.09112230
-Hartree energ DENC = -1913.27116048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.92099559
PAW double counting = 15027.52525926 -14471.53409409
entropy T*S EENTRO = -0.03072410
eigenvalues EBANDS = -669.48049037
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.71553999 eV
energy without entropy = -49.68481589 energy(sigma->0) = -49.70529862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.1690232E-02 (-0.7315625E-02)
number of electron 136.0000015 magnetization
augmentation part -7.9308086 magnetization
Broyden mixing:
rms(total) = 0.45137E-01 rms(broyden)= 0.45137E-01
rms(prec ) = 0.59102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8650
2.2068 2.2068 0.9200 0.8138 0.8138 0.4536 0.4536 0.2047 0.2791 0.2984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1521.09112230
-Hartree energ DENC = -1913.53342389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.88106527
PAW double counting = 14956.21009642 -14400.22087832
entropy T*S EENTRO = -0.02704501
eigenvalues EBANDS = -669.25819909
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.71384976 eV
energy without entropy = -49.68680475 energy(sigma->0) = -49.70483476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1005
total energy-change (2. order) :-0.5811770E-03 (-0.3127920E-02)
number of electron 136.0000015 magnetization
augmentation part -7.9301596 magnetization
Broyden mixing:
rms(total) = 0.24100E-01 rms(broyden)= 0.24099E-01
rms(prec ) = 0.32662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8751
2.2138 2.2138 1.2394 0.8849 0.8849 0.5083 0.4818 0.4195 0.2047 0.2961
0.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1521.09112230
-Hartree energ DENC = -1914.25376504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.83508511
PAW double counting = 14932.70793044 -14376.72574669
entropy T*S EENTRO = -0.03258432
eigenvalues EBANDS = -668.57184561
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.71443094 eV
energy without entropy = -49.68184662 energy(sigma->0) = -49.70356950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 987
total energy-change (2. order) :-0.4380307E-03 (-0.8108629E-03)
number of electron 136.0000015 magnetization
augmentation part -7.9294709 magnetization
Broyden mixing:
rms(total) = 0.11929E-01 rms(broyden)= 0.11928E-01
rms(prec ) = 0.17238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8956
2.2352 2.2352 1.5752 0.8676 0.8676 0.8368 0.4737 0.4737 0.4028 0.2047
0.2959 0.2794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1521.09112230
-Hartree energ DENC = -1914.86686131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.79868749
PAW double counting = 14933.20891062 -14377.23322211
entropy T*S EENTRO = -0.03004396
eigenvalues EBANDS = -667.99163011
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.71486897 eV
energy without entropy = -49.68482500 energy(sigma->0) = -49.70485431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) :-0.7669520E-03 (-0.2015936E-03)
number of electron 136.0000015 magnetization
augmentation part -7.9292504 magnetization
Broyden mixing:
rms(total) = 0.74646E-02 rms(broyden)= 0.74645E-02
rms(prec ) = 0.10055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9293
2.4282 2.4282 1.7107 1.1297 0.8426 0.8426 0.5834 0.4668 0.4668 0.2047
0.4017 0.2796 0.2955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1521.09112230
-Hartree energ DENC = -1915.22677237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.77811891
PAW double counting = 14924.08891347 -14368.11384756
entropy T*S EENTRO = -0.03020324
eigenvalues EBANDS = -667.65227271
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.71563592 eV
energy without entropy = -49.68543268 energy(sigma->0) = -49.70556817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 762
total energy-change (2. order) :-0.7624827E-03 (-0.7798308E-04)
number of electron 136.0000015 magnetization
augmentation part -7.9291255 magnetization
Broyden mixing:
rms(total) = 0.34461E-02 rms(broyden)= 0.34460E-02
rms(prec ) = 0.51794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9576
2.5757 2.5757 1.7612 1.2361 0.8456 0.8456 0.8657 0.5827 0.4696 0.4696
0.2047 0.3986 0.2796 0.2956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1521.09112230
-Hartree energ DENC = -1915.46549401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.76329367
PAW double counting = 14909.12476789 -14353.14658173
entropy T*S EENTRO = -0.03007105
eigenvalues EBANDS = -667.43239121
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.71639840 eV
energy without entropy = -49.68632735 energy(sigma->0) = -49.70637472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------