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 2024.09.01 03:02:42
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 = 2
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
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 0.903 0.534 0.100- 19 2.35 14 2.40 3 2.41
2 0.887 0.247 0.414- 13 2.35 4 2.35 20 2.38
3 0.117 0.459 0.187- 8 2.31 17 2.34 7 2.40 1 2.41
4 0.141 0.298 0.337- 7 2.35 2 2.35 18 2.39 8 2.40
5 0.828 0.337 0.025- 14 2.34 7 2.34 23 2.35 10 2.36
6 0.948 0.431 0.520- 8 2.31 24 2.37 13 2.38 11 2.43 9 2.62
7 0.090 0.340 0.137- 21 2.33 5 2.34 4 2.35 3 2.40
8 0.175 0.417 0.382- 3 2.31 6 2.31 22 2.32 4 2.40
9 0.813 0.553 0.504- 27 2.32 11 2.41 6 2.62 24 2.65
10 0.778 0.255 0.870- 28 2.34 5 2.36 12 2.40 31 2.47
11 0.028 0.523 0.657- 25 2.27 9 2.41 16 2.42 6 2.43
12 0.031 0.212 0.764- 26 2.35 10 2.40 15 2.50
13 0.906 0.317 0.588- 31 2.34 2 2.35 6 2.38 15 2.39
14 0.864 0.447 0.948- 5 2.34 16 2.37 32 2.37 1 2.40
15 0.154 0.328 0.721- 29 2.36 13 2.39 16 2.41 12 2.50 26 2.50
16 0.103 0.438 0.810- 30 2.34 14 2.37 15 2.41 11 2.42
17 0.398 0.483 0.115- 19 2.29 30 2.33 3 2.34
18 0.401 0.247 0.415- 20 2.36 29 2.37 4 2.39
19 0.673 0.477 0.198- 17 2.29 24 2.34 1 2.35 23 2.55
20 0.642 0.312 0.349- 18 2.36 23 2.38 2 2.38 24 2.61
21 0.338 0.337 0.013- 7 2.33 30 2.37 26 2.38 23 2.40
22 0.423 0.426 0.504- 25 2.27 8 2.32 24 2.33 29 2.41
23 0.580 0.355 0.148- 5 2.35 20 2.38 21 2.40 19 2.55
24 0.688 0.440 0.403- 22 2.33 19 2.34 6 2.37 20 2.61 9 2.65
25 0.308 0.521 0.587- 35 1.62 22 2.27 11 2.27
26 0.281 0.246 0.874- 12 2.35 21 2.38 28 2.38 15 2.50
27 0.653 0.551 0.686- 33 1.50 35 1.75 9 2.32 32 2.40
28 0.535 0.219 0.757- 10 2.34 26 2.38 31 2.55
29 0.405 0.314 0.596- 15 2.36 18 2.37 22 2.41 31 2.41
30 0.370 0.444 0.913- 17 2.33 32 2.33 16 2.34 21 2.37
31 0.664 0.336 0.716- 13 2.34 29 2.41 32 2.41 10 2.47 28 2.55
32 0.632 0.448 0.803- 30 2.33 14 2.37 27 2.40 31 2.41
33 0.701 0.606 0.775- 27 1.50
34 0.552 0.631 0.540-
35 0.447 0.578 0.635- 25 1.62 27 1.75
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 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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)
0.903014050 0.534299150 0.100327840
0.886887240 0.246576890 0.413925990
0.116991030 0.458695270 0.187411690
0.141357610 0.298274900 0.336543970
0.828352500 0.337070520 0.024809730
0.947601050 0.430879810 0.520043300
0.089698910 0.340211830 0.136968810
0.175054990 0.417146070 0.382174980
0.812607340 0.552991370 0.503928490
0.778281680 0.254956870 0.869929120
0.027996190 0.523469240 0.657478320
0.030786170 0.212318900 0.764145310
0.905898860 0.317253970 0.588426870
0.864213740 0.447466740 0.947545900
0.154347750 0.327561750 0.720958670
0.102610810 0.438323430 0.809677710
0.398087330 0.482985750 0.115006340
0.400962200 0.246912580 0.415173320
0.672719420 0.476834170 0.198013310
0.642140260 0.312401100 0.349055150
0.337531340 0.337115750 0.012554430
0.423047010 0.425563000 0.504342840
0.579970540 0.355279090 0.148193270
0.687935350 0.440357340 0.402853990
0.307687540 0.521463730 0.587475480
0.280651050 0.245811850 0.873790100
0.653005770 0.551138420 0.685551860
0.534769070 0.218527020 0.757025350
0.404858830 0.314375090 0.596042590
0.370406020 0.443936510 0.913145430
0.663769980 0.335795220 0.716047710
0.632005490 0.447908190 0.803308800
0.700814620 0.606041380 0.774959040
0.552323770 0.630919720 0.539584420
0.447074830 0.577809510 0.635472160
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= 104
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 = 2 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 = 0.24E-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
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 36
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)
0.90301405 0.53429915 0.10032784
0.88688724 0.24657689 0.41392599
0.11699103 0.45869527 0.18741169
0.14135761 0.29827490 0.33654397
0.82835250 0.33707052 0.02480973
0.94760105 0.43087981 0.52004330
0.08969891 0.34021183 0.13696881
0.17505499 0.41714607 0.38217498
0.81260734 0.55299137 0.50392849
0.77828168 0.25495687 0.86992912
0.02799619 0.52346924 0.65747832
0.03078617 0.21231890 0.76414531
0.90589886 0.31725397 0.58842687
0.86421374 0.44746674 0.94754590
0.15434775 0.32756175 0.72095867
0.10261081 0.43832343 0.80967771
0.39808733 0.48298575 0.11500634
0.40096220 0.24691258 0.41517332
0.67271942 0.47683417 0.19801331
0.64214026 0.31240110 0.34905515
0.33753134 0.33711575 0.01255443
0.42304701 0.42556300 0.50434284
0.57997054 0.35527909 0.14819327
0.68793535 0.44035734 0.40285399
0.30768754 0.52146373 0.58747548
0.28065105 0.24581185 0.87379010
0.65300577 0.55113842 0.68555186
0.53476907 0.21852702 0.75702535
0.40485883 0.31437509 0.59604259
0.37040602 0.44393651 0.91314543
0.66376998 0.33579522 0.71604771
0.63200549 0.44790819 0.80330880
0.70081462 0.60604138 0.77495904
0.55232377 0.63091972 0.53958442
0.44707483 0.57780951 0.63547216
position of ions in cartesian coordinates (Angst):
6.91988697 10.50597762 1.08727889
6.79630561 4.84846605 4.48582357
0.89651396 9.01937096 2.03102921
1.08323750 5.86500919 3.64721450
6.34774804 6.62785134 0.26886949
7.26156161 8.47243279 5.63584445
0.68737172 6.68961923 1.48436661
1.34146389 8.20238489 4.14172962
6.22709131 10.87352461 5.46120407
5.96405034 5.01324243 9.42764806
0.21453760 10.29302801 7.12526350
0.23591750 4.17484776 8.28124140
6.94199355 6.23819654 6.37693498
6.62255631 8.79858326 10.26880128
1.18278224 6.44087945 7.81321656
0.78631690 8.61879744 8.77468786
3.05058302 9.49699710 1.24635361
3.07261343 4.85506675 4.49934121
5.15511619 9.37603797 2.14592172
4.92078503 6.14277407 3.78280141
2.58653641 6.62874070 0.13605562
3.24185154 8.36788783 5.46569449
4.44437225 6.98588827 1.60600900
5.27171738 8.65879041 4.36583343
2.35784039 10.25359347 6.36662452
2.15065706 4.83342299 9.46949050
5.00404852 10.83708987 7.42950375
4.09798886 4.29691865 8.20408054
3.10247370 6.18158883 6.45946852
2.83845837 8.72916799 9.89599444
5.08653573 6.60277499 7.75999521
4.84312127 8.80726353 8.70566633
5.37041251 11.91665226 8.39843261
4.23251228 12.40583755 5.84761665
3.42597913 11.36152618 6.88677702
--------------------------------------------------------------------------------------------------------
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 655270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3168. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 215. kBytes
wavefun : 399479. 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 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1359
Maximum index for augmentation-charges 4142 (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 : 1664
total energy-change (2. order) : 0.6099987E+03 (-0.3899349E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9188.98046861
-Hartree energ DENC = -12471.06743032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.11245160
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.01176217
eigenvalues EBANDS = -185.27172727
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 609.99868980 eV
energy without entropy = 609.98692763 energy(sigma->0) = 609.99476907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.6991460E+03 (-0.6655213E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9188.98046861
-Hartree energ DENC = -12471.06743032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.11245160
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02435851
eigenvalues EBANDS = -884.38156127
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14726489 eV
energy without entropy = -89.12290637 energy(sigma->0) = -89.13914538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.7541967E+02 (-0.7370304E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9188.98046861
-Hartree energ DENC = -12471.06743032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.11245160
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01790403
eigenvalues EBANDS = -959.80768231
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.56693144 eV
energy without entropy = -164.54902742 energy(sigma->0) = -164.56096343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.3005597E+01 (-0.2984681E+01)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9188.98046861
-Hartree energ DENC = -12471.06743032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.11245160
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01783248
eigenvalues EBANDS = -962.81335091
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.57252849 eV
energy without entropy = -167.55469601 energy(sigma->0) = -167.56658433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.1350258E+00 (-0.1349523E+00)
number of electron 135.9999979 magnetization 30.3653930
augmentation part -6.9443516 magnetization 26.6563814
Broyden mixing:
rms(total) = 0.25402E+01 rms(broyden)= 0.25401E+01
rms(prec ) = 0.26413E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9188.98046861
-Hartree energ DENC = -12471.06743032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.11245160
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01798970
eigenvalues EBANDS = -962.94821948
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.70755428 eV
energy without entropy = -167.68956458 energy(sigma->0) = -167.70155771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.2317642E+02 (-0.5971510E+01)
number of electron 135.9999980 magnetization 24.9465272
augmentation part -6.9856502 magnetization 20.7368716
Broyden mixing:
rms(total) = 0.15941E+01 rms(broyden)= 0.15940E+01
rms(prec ) = 0.16484E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0177
1.0177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9188.98046861
-Hartree energ DENC = -12556.49803595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.85514808
PAW double counting = 6214.33362000 -5654.78561471
entropy T*S EENTRO = 0.00111437
eigenvalues EBANDS = -870.79532696
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.53113502 eV
energy without entropy = -144.53224939 energy(sigma->0) = -144.53150648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2503450E+01 (-0.1550979E+01)
number of electron 135.9999982 magnetization 20.9793464
augmentation part -7.0546638 magnetization 16.7023521
Broyden mixing:
rms(total) = 0.10466E+01 rms(broyden)= 0.10465E+01
rms(prec ) = 0.10707E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1362
1.5823 0.6902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9188.98046861
-Hartree energ DENC = -12629.77601595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.10596914
PAW double counting = 10026.83129648 -9468.53157732
entropy T*S EENTRO = 0.00449469
eigenvalues EBANDS = -798.51817041
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.02768535 eV
energy without entropy = -142.03218004 energy(sigma->0) = -142.02918358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.9396198E+00 (-0.2221201E+00)
number of electron 135.9999982 magnetization 16.5171816
augmentation part -7.0156102 magnetization 12.2257410
Broyden mixing:
rms(total) = 0.68940E+00 rms(broyden)= 0.68939E+00
rms(prec ) = 0.69964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2989
2.2179 1.0746 0.6042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9188.98046861
-Hartree energ DENC = -12659.85089939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.87450240
PAW double counting = 12123.29591858 -11565.43086908
entropy T*S EENTRO = 0.00378674
eigenvalues EBANDS = -769.17899587
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.96730511 eV
energy without entropy = -142.97109185 energy(sigma->0) = -142.96856736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.2655498E+02 (-0.1748786E+02)
number of electron 135.9999943 magnetization 16.5092570
augmentation part -6.8786914 magnetization 13.6226808
Broyden mixing:
rms(total) = 0.40814E+01 rms(broyden)= 0.39679E+01
rms(prec ) = 0.41263E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9785
2.2261 1.0732 0.6031 0.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9188.98046861
-Hartree energ DENC = -12686.02547258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.83713615
PAW double counting = 13333.27526850 -12775.53455333
entropy T*S EENTRO = 0.00482497
eigenvalues EBANDS = -767.47346797
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.52228024 eV
energy without entropy = -169.52710521 energy(sigma->0) = -169.52388857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.3268289E+02 (-0.2447729E+03)
number of electron 135.9999980 magnetization 13.9698994
augmentation part -6.8581994 magnetization 10.3875862
Broyden mixing:
rms(total) = 0.98019E+00 rms(broyden)= 0.62133E+00
rms(prec ) = 0.63150E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9290
2.5243 1.1010 0.5077 0.5077 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9188.98046861
-Hartree energ DENC = -12686.15364931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.84372247
PAW double counting = 13336.90208176 -12779.16313027
entropy T*S EENTRO = -0.00388439
eigenvalues EBANDS = -740.64534509
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.83939346 eV
energy without entropy = -136.83550907 energy(sigma->0) = -136.83809867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1249104E+02 (-0.3435148E+01)
number of electron 135.9999981 magnetization 12.5102118
augmentation part -6.8818245 magnetization 9.1216733
Broyden mixing:
rms(total) = 0.52386E+00 rms(broyden)= 0.49946E+00
rms(prec ) = 0.50857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9286
2.7908 1.0299 0.6384 0.6384 0.4702 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9188.98046861
-Hartree energ DENC = -12702.15707406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.46083122
PAW double counting = 14412.38857266 -13854.68641425
entropy T*S EENTRO = -0.00957291
eigenvalues EBANDS = -731.47337399
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.33043747 eV
energy without entropy = -149.32086455 energy(sigma->0) = -149.32724650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4656449E+01 (-0.2086771E+00)
number of electron 135.9999981 magnetization 9.1254141
augmentation part -6.8977987 magnetization 6.1180127
Broyden mixing:
rms(total) = 0.41467E+00 rms(broyden)= 0.41342E+00
rms(prec ) = 0.41943E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9570
2.8175 1.0959 1.0959 0.5666 0.5666 0.5525 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9188.98046861
-Hartree energ DENC = -12708.86805710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.34752098
PAW double counting = 14501.55135529 -13943.82802486
entropy T*S EENTRO = -0.01148547
eigenvalues EBANDS = -726.55140933
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -153.98688614 eV
energy without entropy = -153.97540067 energy(sigma->0) = -153.98305765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6650420E+01 (-0.5758242E+00)
number of electron 135.9999982 magnetization 5.6293823
augmentation part -6.9315256 magnetization 3.3517538
Broyden mixing:
rms(total) = 0.32585E+00 rms(broyden)= 0.32574E+00
rms(prec ) = 0.33378E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1305
3.5223 2.1641 1.0648 0.6092 0.6092 0.6074 0.4632 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9188.98046861
-Hartree energ DENC = -12712.11154756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.56755687
PAW double counting = 14034.71182686 -13476.81643393
entropy T*S EENTRO = 0.00826927
eigenvalues EBANDS = -725.93012043
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.63730635 eV
energy without entropy = -160.64557562 energy(sigma->0) = -160.64006278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.5871125E+01 (-0.5238234E+00)
number of electron 135.9999983 magnetization 4.2474960
augmentation part -6.9410441 magnetization 2.2932438
Broyden mixing:
rms(total) = 0.26629E+00 rms(broyden)= 0.26623E+00
rms(prec ) = 0.28426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2216
4.5331 2.3970 0.8291 0.8291 0.7853 0.6117 0.5025 0.5025 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9188.98046861
-Hartree energ DENC = -12713.89886540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.13584433
PAW double counting = 13852.22191367 -13294.07198812
entropy T*S EENTRO = 0.02568373
eigenvalues EBANDS = -726.71758699
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.50843112 eV
energy without entropy = -166.53411485 energy(sigma->0) = -166.51699237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2138642E+01 (-0.9328511E+00)
number of electron 135.9999982 magnetization 3.4333324
augmentation part -6.9028670 magnetization 1.6240906
Broyden mixing:
rms(total) = 0.18808E+00 rms(broyden)= 0.18799E+00
rms(prec ) = 0.19813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2973
5.3328 2.5877 1.0635 1.0635 0.7555 0.6519 0.5377 0.5377 0.4389 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9188.98046861
-Hartree energ DENC = -12706.32417780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.14882998
PAW double counting = 13590.72219771 -13032.53886738
entropy T*S EENTRO = 0.01479364
eigenvalues EBANDS = -734.44044561
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.64707310 eV
energy without entropy = -168.66186674 energy(sigma->0) = -168.65200432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.1637325E+01 (-0.3453934E+00)
number of electron 135.9999982 magnetization 2.8465338
augmentation part -6.8805390 magnetization 1.1995343
Broyden mixing:
rms(total) = 0.15832E+00 rms(broyden)= 0.15821E+00
rms(prec ) = 0.17556E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3158
5.9387 2.8730 0.8656 0.8656 0.9261 0.9261 0.5891 0.5891 0.5237 0.3727
0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9188.98046861
-Hartree energ DENC = -12698.41425911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.14622478
PAW double counting = 13270.45979415 -12712.11098490
entropy T*S EENTRO = 0.00327921
eigenvalues EBANDS = -743.14425894
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.28439807 eV
energy without entropy = -170.28767728 energy(sigma->0) = -170.28549114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.3454814E+00 (-0.3993845E-01)
number of electron 135.9999982 magnetization 2.1237977
augmentation part -6.8822087 magnetization 0.6152252
Broyden mixing:
rms(total) = 0.10217E+00 rms(broyden)= 0.10217E+00
rms(prec ) = 0.11735E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3813
6.6325 2.7063 1.6461 0.9699 0.9699 0.8704 0.6376 0.6376 0.5497 0.5497
0.4024 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9188.98046861
-Hartree energ DENC = -12691.94598933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.54704111
PAW double counting = 13046.09663551 -12487.74602079
entropy T*S EENTRO = -0.00361462
eigenvalues EBANDS = -749.55210543
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.62987946 eV
energy without entropy = -170.62626484 energy(sigma->0) = -170.62867459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.2199634E+01 (-0.2267218E+00)
number of electron 135.9999984 magnetization 2.1278788
augmentation part -6.8537468 magnetization 1.7296443
Broyden mixing:
rms(total) = 0.80367E+00 rms(broyden)= 0.80316E+00
rms(prec ) = 0.88896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
6.6355 2.7154 1.6615 0.9684 0.9684 0.8616 0.6377 0.6377 0.5509 0.5509
0.4041 0.0040 0.0098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9188.98046861
-Hartree energ DENC = -12686.46990674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.92911251
PAW double counting = 13031.73227268 -12473.44256524
entropy T*S EENTRO = 0.00240542
eigenvalues EBANDS = -756.79086376
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.82951385 eV
energy without entropy = -172.83191927 energy(sigma->0) = -172.83031566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1816636E+01 (-0.1679546E+01)
number of electron 135.9999982 magnetization 1.8472981
augmentation part -6.9107089 magnetization 0.5055519
Broyden mixing:
rms(total) = 0.91826E-01 rms(broyden)= 0.89038E-01
rms(prec ) = 0.98745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
7.0259 2.5753 1.9911 0.9109 0.9109 0.9423 0.7279 0.7279 0.5618 0.5618
0.5008 0.3955 0.0040 0.0058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9188.98046861
-Hartree energ DENC = -12686.49587027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.91472792
PAW double counting = 13031.83189768 -12473.54685821
entropy T*S EENTRO = -0.00947467
eigenvalues EBANDS = -754.94610058
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.01287765 eV
energy without entropy = -171.00340299 energy(sigma->0) = -171.00971943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3769369E+00 (-0.5211620E-01)
number of electron 135.9999982 magnetization 1.6587442
augmentation part -6.9127990 magnetization 0.4086231
Broyden mixing:
rms(total) = 0.55757E-01 rms(broyden)= 0.55530E-01
rms(prec ) = 0.64327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
7.1912 2.5149 2.5149 1.1856 0.8898 0.8898 0.8718 0.6189 0.6189 0.5289
0.5289 0.5147 0.3941 0.0040 0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9188.98046861
-Hartree energ DENC = -12680.32309046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.30480237
PAW double counting = 12987.54895656 -12429.27620976
entropy T*S EENTRO = -0.01099318
eigenvalues EBANDS = -761.09193161
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.38981451 eV
energy without entropy = -171.37882133 energy(sigma->0) = -171.38615012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.8966115E-01 (-0.6217729E-02)
number of electron 135.9999982 magnetization 1.4583349
augmentation part -6.9065467 magnetization 0.2660976
Broyden mixing:
rms(total) = 0.38644E-01 rms(broyden)= 0.38606E-01
rms(prec ) = 0.44523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3099
7.3882 2.9007 2.5118 1.1702 1.1702 0.9059 0.9059 0.6724 0.6724 0.5512
0.5512 0.6235 0.5291 0.3968 0.0040 0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9188.98046861
-Hartree energ DENC = -12674.57206285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.57336451
PAW double counting = 12920.11874932 -12361.85215928
entropy T*S EENTRO = -0.01186323
eigenvalues EBANDS = -766.65703142
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.47947567 eV
energy without entropy = -171.46761243 energy(sigma->0) = -171.47552126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1776825E+00 (-0.5242380E-02)
number of electron 135.9999982 magnetization 1.3240588
augmentation part -6.9072491 magnetization 0.1769791
Broyden mixing:
rms(total) = 0.49854E-01 rms(broyden)= 0.49845E-01
rms(prec ) = 0.55975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3247
7.5742 3.1543 2.4833 1.6479 1.1261 0.8813 0.8813 0.8155 0.6700 0.6700
0.5555 0.5555 0.5808 0.5158 0.3995 0.0040 0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9188.98046861
-Hartree energ DENC = -12671.24400675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.70500247
PAW double counting = 12890.86911635 -12332.62519895
entropy T*S EENTRO = -0.01200014
eigenvalues EBANDS = -770.00832251
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.65715816 eV
energy without entropy = -171.64515802 energy(sigma->0) = -171.65315811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.2786009E+00 (-0.1435374E+00)
number of electron 135.9999982 magnetization 1.2749644
augmentation part -6.9056437 magnetization 0.1480214
Broyden mixing:
rms(total) = 0.50885E-01 rms(broyden)= 0.50765E-01
rms(prec ) = 0.54207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3043
7.6344 2.8473 2.8473 1.7199 1.4349 0.8858 0.8858 0.8858 0.6743 0.6743
0.5525 0.5525 0.6175 0.5183 0.3834 0.3530 0.0040 0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9188.98046861
-Hartree energ DENC = -12668.07288397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.83031707
PAW double counting = 12872.04859268 -12313.81226238
entropy T*S EENTRO = -0.01238013
eigenvalues EBANDS = -772.76756276
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.37855730 eV
energy without entropy = -171.36617718 energy(sigma->0) = -171.37443059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4888856E+00 (-0.9525301E-01)
number of electron 135.9999982 magnetization 1.2462697
augmentation part -6.9107750 magnetization 0.1372602
Broyden mixing:
rms(total) = 0.88972E-01 rms(broyden)= 0.88840E-01
rms(prec ) = 0.96222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3089
7.6773 3.0539 3.0539 2.0354 1.1448 1.1448 0.8819 0.8819 0.6970 0.6970
0.6685 0.6685 0.5587 0.5587 0.5169 0.3953 0.0040 0.2247 0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9188.98046861
-Hartree energ DENC = -12667.59143596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.84977494
PAW double counting = 12881.30681043 -12323.08314800
entropy T*S EENTRO = -0.01124149
eigenvalues EBANDS = -773.70690921
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.86744286 eV
energy without entropy = -171.85620137 energy(sigma->0) = -171.86369569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.5850681E+00 (-0.8297845E+00)
number of electron 135.9999982 magnetization 1.2220732
augmentation part -6.9072353 magnetization 0.1038298
Broyden mixing:
rms(total) = 0.63732E-01 rms(broyden)= 0.63521E-01
rms(prec ) = 0.68633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
7.6965 3.3567 2.8493 2.1243 1.2982 0.8776 0.8776 1.0325 0.7700 0.7700
0.6575 0.6575 0.5723 0.5723 0.5130 0.4563 0.4027 0.0040 0.1801 0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9188.98046861
-Hartree energ DENC = -12665.87961783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.91725859
PAW double counting = 12878.93341855 -12320.74286809
entropy T*S EENTRO = -0.01243162
eigenvalues EBANDS = -774.73187350
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.28237477 eV
energy without entropy = -171.26994315 energy(sigma->0) = -171.27823090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3639490E+00 (-0.6984481E-01)
number of electron 135.9999982 magnetization 1.1829139
augmentation part -6.9097152 magnetization 0.0751295
Broyden mixing:
rms(total) = 0.21643E-01 rms(broyden)= 0.21593E-01
rms(prec ) = 0.22608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
7.7593 3.4135 2.9861 2.2590 1.3043 0.8787 0.8787 0.9507 0.8531 0.8531
0.6930 0.6930 0.5649 0.5649 0.5689 0.5069 0.3968 0.3923 0.0040 0.1868
0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9188.98046861
-Hartree energ DENC = -12665.23388245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.93926617
PAW double counting = 12875.93622004 -12317.71517867
entropy T*S EENTRO = -0.01257922
eigenvalues EBANDS = -775.74989358
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.64632374 eV
energy without entropy = -171.63374452 energy(sigma->0) = -171.64213067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1081717E+00 (-0.5436881E-02)
number of electron 135.9999982 magnetization 1.1680088
augmentation part -6.9103033 magnetization 0.0696832
Broyden mixing:
rms(total) = 0.30655E-01 rms(broyden)= 0.30622E-01
rms(prec ) = 0.33194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2527
7.8071 3.3298 3.3298 2.1780 1.2100 1.2100 0.8764 0.8764 0.7764 0.7764
0.6409 0.6409 0.6763 0.6763 0.5423 0.5423 0.5217 0.0040 0.3944 0.3577
0.1856 0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9188.98046861
-Hartree energ DENC = -12664.42789709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.96156095
PAW double counting = 12877.65822253 -12319.43848981
entropy T*S EENTRO = -0.01259261
eigenvalues EBANDS = -776.64043377
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.75449540 eV
energy without entropy = -171.74190278 energy(sigma->0) = -171.75029786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.2533565E-02 (-0.3003254E-03)
number of electron 135.9999982 magnetization 1.1484428
augmentation part -6.9101713 magnetization 0.0524776
Broyden mixing:
rms(total) = 0.28884E-01 rms(broyden)= 0.28884E-01
rms(prec ) = 0.31054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2623
7.8407 3.4488 3.4488 2.1592 1.2982 0.9470 0.9470 0.8650 0.8650 1.0291
0.8607 0.8607 0.6344 0.6344 0.6160 0.5509 0.5509 0.5137 0.0040 0.3968
0.3686 0.1863 0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9188.98046861
-Hartree energ DENC = -12664.14147101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.96765130
PAW double counting = 12881.43081180 -12323.21107216
entropy T*S EENTRO = -0.01263456
eigenvalues EBANDS = -776.91820092
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.75196183 eV
energy without entropy = -171.73932728 energy(sigma->0) = -171.74775031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3159915E-01 (-0.3027157E-03)
number of electron 135.9999982 magnetization 1.1220349
augmentation part -6.9104880 magnetization 0.0310873
Broyden mixing:
rms(total) = 0.33777E-01 rms(broyden)= 0.33775E-01
rms(prec ) = 0.36382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3059
7.8913 4.0324 3.4831 2.2856 1.7387 1.0752 1.0752 1.0686 1.0686 0.8753
0.8753 0.7264 0.7264 0.6164 0.6164 0.6099 0.5438 0.5438 0.5201 0.0040
0.3954 0.3766 0.1862 0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9188.98046861
-Hartree energ DENC = -12663.47245493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.98233701
PAW double counting = 12885.34378654 -12327.12150740
entropy T*S EENTRO = -0.01263472
eigenvalues EBANDS = -777.60666978
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.78356099 eV
energy without entropy = -171.77092627 energy(sigma->0) = -171.77934941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.7212112E+01 (-0.2373897E+01)
number of electron 135.9999985 magnetization 1.1235767
augmentation part -6.8341875 magnetization 1.0313236
Broyden mixing:
rms(total) = 0.13090E+01 rms(broyden)= 0.13072E+01
rms(prec ) = 0.13927E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2536
7.8908 4.0318 3.4805 2.2905 1.7314 1.0746 1.0746 1.0710 1.0710 0.8752
0.8752 0.7282 0.7282 0.6164 0.6164 0.6092 0.5439 0.5439 0.5200 0.3955
0.3764 0.0040 0.1862 0.0057 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9188.98046861
-Hartree energ DENC = -12662.57960672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.99875981
PAW double counting = 12890.13271617 -12331.88552596
entropy T*S EENTRO = 0.00433973
eigenvalues EBANDS = -785.73709280
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.99567307 eV
energy without entropy = -179.00001280 energy(sigma->0) = -178.99711965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.8935288E+01 (-0.3349889E+02)
number of electron 135.9999982 magnetization 1.1197110
augmentation part -6.9098173 magnetization 0.0254019
Broyden mixing:
rms(total) = 0.18812E+00 rms(broyden)= 0.17932E+00
rms(prec ) = 0.18401E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2077
7.8940 4.0855 3.4651 2.3017 1.7225 1.1114 1.1114 1.0452 1.0452 0.8732
0.8732 0.7047 0.7047 0.6258 0.6258 0.6273 0.5453 0.5453 0.5188 0.3955
0.3762 0.1862 0.0040 0.0057 0.0036 0.0036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9188.98046861
-Hartree energ DENC = -12662.61445034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88403677
PAW double counting = 12889.78278215 -12331.51844646
entropy T*S EENTRO = -0.01292212
eigenvalues EBANDS = -776.88156824
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.06038546 eV
energy without entropy = -170.04746334 energy(sigma->0) = -170.05607809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------