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 2025.12.04 00:26:01
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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 = 0.77 0.72 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| 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 C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 2 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.385 0.428 0.533- 10 1.35 5 1.36 6 1.38 2 1.50
2 0.442 0.528 0.392- 4 1.36 1 1.50 3 1.50
3 0.584 0.520 0.327- 8 1.35 7 1.36 9 1.37 2 1.50
4 0.352 0.576 0.275- 2 1.36
5 0.262 0.488 0.574- 1 1.36
6 0.370 0.263 0.491- 1 1.38
7 0.618 0.669 0.258- 3 1.36
8 0.671 0.483 0.451- 3 1.35
9 0.596 0.401 0.205- 3 1.37
10 0.465 0.435 0.669- 1 1.35
11 0.473 0.828 0.565- 12 0.72
12 0.430 0.899 0.577- 11 0.72
LATTYP: Found a simple tetragonal cell.
ALAT = 8.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 8.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 8.0000000000)
A3 = ( 10.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The 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 : 640.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
position of ions in fractional coordinates (direct lattice)
0.385129940 0.428242750 0.533209130
0.442497810 0.527618580 0.391917370
0.583552640 0.519706510 0.327062700
0.352207410 0.576335280 0.274597620
0.262314270 0.488454930 0.574496570
0.369501750 0.262817340 0.490528540
0.618454610 0.669107980 0.258234400
0.670702590 0.482683620 0.451103970
0.596117710 0.400778900 0.205280650
0.465266550 0.435205290 0.669385890
0.472524250 0.828032960 0.564992400
0.430120610 0.899090220 0.577032450
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.062500000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.062500000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.062500000 0.062500000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.062500 0.000000 1.000000
0.000000 0.000000 0.062500 1.000000
0.050000 0.062500 0.000000 1.000000
0.050000 0.000000 0.062500 1.000000
0.000000 0.062500 0.062500 1.000000
0.050000 0.062500 0.062500 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 44
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 80000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 1789
dimension x,y,z NGX = 50 NGY = 40 NGZ = 40
dimension x,y,z NGXF= 100 NGYF= 80 NGZF= 80
support grid NGXF= 100 NGYF= 80 NGZF= 80
ions per type = 3 7 2
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 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. 16.31 13.05 13.05*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 19.00 1.00
Ionic Valenz
ZVAL = 4.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.72 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 63.0000 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 = 0.57E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 53.33 359.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.755895 1.428435 7.774067 0.571378
Thomas-Fermi vector in A = 1.853893
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 12
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 : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.06250000 0.00000000 0.125
0.00000000 0.00000000 0.06250000 0.125
0.05000000 0.06250000 0.00000000 0.125
0.05000000 0.00000000 0.06250000 0.125
0.00000000 0.06250000 0.06250000 0.125
0.05000000 0.06250000 0.06250000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.38512994 0.42824275 0.53320913
0.44249781 0.52761858 0.39191737
0.58355264 0.51970651 0.32706270
0.35220741 0.57633528 0.27459762
0.26231427 0.48845493 0.57449657
0.36950175 0.26281734 0.49052854
0.61845461 0.66910798 0.25823440
0.67070259 0.48268362 0.45110397
0.59611771 0.40077890 0.20528065
0.46526655 0.43520529 0.66938589
0.47252425 0.82803296 0.56499240
0.43012061 0.89909022 0.57703245
position of ions in cartesian coordinates (Angst):
3.85129940 3.42594200 4.26567304
4.42497810 4.22094864 3.13533896
5.83552640 4.15765208 2.61650160
3.52207410 4.61068224 2.19678096
2.62314270 3.90763944 4.59597256
3.69501750 2.10253872 3.92422832
6.18454610 5.35286384 2.06587520
6.70702590 3.86146896 3.60883176
5.96117710 3.20623120 1.64224520
4.65266550 3.48164232 5.35508712
4.72524250 6.62426368 4.51993920
4.30120610 7.19272176 4.61625960
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 11633
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 11592
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 11586
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 11586
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 11620
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 11620
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 11700
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 11608
maximum and minimum number of plane-waves per node : 11700 11586
maximum number of plane-waves: 11700
maximum index in each direction:
IXMAX= 16 IYMAX= 13 IZMAX= 13
IXMIN= -16 IYMIN= -13 IZMIN= -13
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 54 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 91224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1271. kBytes
fftplans : 5842. kBytes
grid : 20832. kBytes
one-center: 73. kBytes
wavefun : 33206. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 27 NGZ = 27
(NGX =100 NGY = 80 NGZ = 80)
gives a total of 24057 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 63.0000000 magnetization 12.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1351
Maximum index for augmentation-charges 396 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.206
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.5877520E+03 (-0.2274532E+04)
number of electron 63.0000000 magnetization 12.0000000
augmentation part 63.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1492.23457964
-Hartree energ DENC = -5853.13075163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.43821944
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00125370
eigenvalues EBANDS = -426.73343805
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 587.75202613 eV
energy without entropy = 587.75077243 energy(sigma->0) = 587.75160823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2108
total energy-change (2. order) :-0.5523227E+03 (-0.5295548E+03)
number of electron 63.0000000 magnetization 12.0000000
augmentation part 63.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1492.23457964
-Hartree energ DENC = -5853.13075163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.43821944
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00355018
eigenvalues EBANDS = -979.05842061
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.42934005 eV
energy without entropy = 35.42578987 energy(sigma->0) = 35.42815666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.8730452E+02 (-0.8689875E+02)
number of electron 63.0000000 magnetization 12.0000000
augmentation part 63.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1492.23457964
-Hartree energ DENC = -5853.13075163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.43821944
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00687053
eigenvalues EBANDS = -1066.36626352
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.87518250 eV
energy without entropy = -51.88205303 energy(sigma->0) = -51.87747268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1437207E+01 (-0.1430273E+01)
number of electron 63.0000000 magnetization 12.0000000
augmentation part 63.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1492.23457964
-Hartree energ DENC = -5853.13075163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.43821944
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00584614
eigenvalues EBANDS = -1067.80244601
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.31238938 eV
energy without entropy = -53.31823552 energy(sigma->0) = -53.31433810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3718340E-01 (-0.3714364E-01)
number of electron 63.0000238 magnetization 7.0184402
augmentation part 9.6618041 magnetization 6.1630129
Broyden mixing:
rms(total) = 0.25784E+01 rms(broyden)= 0.25750E+01
rms(prec ) = 0.27915E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1492.23457964
-Hartree energ DENC = -5853.13075163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.43821944
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00584248
eigenvalues EBANDS = -1067.83962575
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.34957278 eV
energy without entropy = -53.35541526 energy(sigma->0) = -53.35152027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2116
total energy-change (2. order) :-0.1029763E+05 (-0.1007251E+05)
number of electron 63.0000136 magnetization 6.7351636
augmentation part 7.5896895 magnetization 8.9689450
Broyden mixing:
rms(total) = 0.12125E+02 rms(broyden)= 0.12018E+02
rms(prec ) = 0.14136E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0844
0.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1492.23457964
-Hartree energ DENC = -5927.38442707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.94953189
PAW double counting = 4705.18675984 -4744.75710356
entropy T*S EENTRO = -0.00429969
eigenvalues EBANDS = -11312.52333578
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10350.97832530 eV
energy without entropy = -10350.97402561 energy(sigma->0) = -10350.97689207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1035162E+05 (-0.6620070E+03)
number of electron 63.0000233 magnetization 5.3557125
augmentation part 9.0012198 magnetization 3.2177000
Broyden mixing:
rms(total) = 0.18643E+01 rms(broyden)= 0.13351E+01
rms(prec ) = 0.13967E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3669
0.6570 0.0768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1492.23457964
-Hartree energ DENC = -5905.16320439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.13659044
PAW double counting = 4682.31665290 -4720.35717822
entropy T*S EENTRO = -0.01486842
eigenvalues EBANDS = -986.83151537
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.64102603 eV
energy without entropy = 0.65589445 energy(sigma->0) = 0.64598217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) :-0.4777790E+02 (-0.1675258E+02)
number of electron 63.0000235 magnetization 3.6490143
augmentation part 9.2754170 magnetization 2.7903855
Broyden mixing:
rms(total) = 0.82493E+00 rms(broyden)= 0.78237E+00
rms(prec ) = 0.89311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5260
0.9911 0.0779 0.5090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1492.23457964
-Hartree energ DENC = -5901.57618239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.38205662
PAW double counting = 5066.11575070 -5104.63811938
entropy T*S EENTRO = 0.00797776
eigenvalues EBANDS = -1020.98290509
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.13687270 eV
energy without entropy = -47.14485046 energy(sigma->0) = -47.13953195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.8912835E+01 (-0.3127603E+01)
number of electron 63.0000232 magnetization 2.1114836
augmentation part 9.2306411 magnetization 1.1977468
Broyden mixing:
rms(total) = 0.51276E+00 rms(broyden)= 0.50927E+00
rms(prec ) = 0.60768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7177
1.5074 0.0778 0.6428 0.6428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1492.23457964
-Hartree energ DENC = -5913.75237033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.79342916
PAW double counting = 5272.33560622 -5310.86654278
entropy T*S EENTRO = 0.00584216
eigenvalues EBANDS = -1015.12022120
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.04970768 eV
energy without entropy = -56.05554984 energy(sigma->0) = -56.05165507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1684
total energy-change (2. order) : 0.1716988E+01 (-0.2633681E+01)
number of electron 63.0000225 magnetization 1.8084477
augmentation part 9.0870096 magnetization 0.8985342
Broyden mixing:
rms(total) = 0.40937E+00 rms(broyden)= 0.40912E+00
rms(prec ) = 0.45669E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6628
1.4489 0.0778 0.6846 0.6846 0.4183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1492.23457964
-Hartree energ DENC = -5928.61288409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.06244532
PAW double counting = 5469.69791753 -5507.96821129
entropy T*S EENTRO = 0.00605654
eigenvalues EBANDS = -997.07259234
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.33271926 eV
energy without entropy = -54.33877581 energy(sigma->0) = -54.33473811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.5372874E+01 (-0.1298512E+01)
number of electron 63.0000230 magnetization 1.2825475
augmentation part 9.1000070 magnetization 0.3855708
Broyden mixing:
rms(total) = 0.23350E+00 rms(broyden)= 0.23341E+00
rms(prec ) = 0.27895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7592
1.9259 0.0778 0.9337 0.6022 0.6022 0.4134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1492.23457964
-Hartree energ DENC = -5926.16319932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.46944150
PAW double counting = 5516.40715248 -5554.47232654
entropy T*S EENTRO = 0.00583019
eigenvalues EBANDS = -1004.50704044
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70559305 eV
energy without entropy = -59.71142324 energy(sigma->0) = -59.70753645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.8595874E+00 (-0.5412034E-01)
number of electron 63.0000230 magnetization 1.0548476
augmentation part 9.0955341 magnetization 0.1646749
Broyden mixing:
rms(total) = 0.18271E+00 rms(broyden)= 0.18268E+00
rms(prec ) = 0.22302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8529
2.0878 0.0778 1.1847 0.9044 0.6658 0.5725 0.4773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1492.23457964
-Hartree energ DENC = -5926.12591684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.07115512
PAW double counting = 5574.98595942 -5612.76739198
entropy T*S EENTRO = 0.00582957
eigenvalues EBANDS = -1005.28936486
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.56518049 eV
energy without entropy = -60.57101006 energy(sigma->0) = -60.56712368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.6552225E+01 (-0.4486711E+01)
number of electron 63.0000228 magnetization 1.0668860
augmentation part 9.1902988 magnetization 0.1075768
Broyden mixing:
rms(total) = 0.73584E+00 rms(broyden)= 0.73518E+00
rms(prec ) = 0.98479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7482
2.0341 1.1914 0.9760 0.0778 0.6080 0.6080 0.4711 0.0192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1492.23457964
-Hartree energ DENC = -5923.54583673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.82037573
PAW double counting = 5585.68475446 -5623.18834678
entropy T*S EENTRO = 0.00642283
eigenvalues EBANDS = -1001.34487424
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.01295565 eV
energy without entropy = -54.01937848 energy(sigma->0) = -54.01509659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.6401113E+01 (-0.4981791E+01)
number of electron 63.0000228 magnetization 1.0317731
augmentation part 9.1080964 magnetization 0.1560597
Broyden mixing:
rms(total) = 0.14909E+00 rms(broyden)= 0.14714E+00
rms(prec ) = 0.17811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7656
2.1790 1.3346 1.0173 0.0778 0.7258 0.5899 0.4612 0.4612 0.0436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1492.23457964
-Hartree energ DENC = -5923.85051024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.82401488
PAW double counting = 5588.96572437 -5626.45306332
entropy T*S EENTRO = 0.00583082
eigenvalues EBANDS = -1007.46061433
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.41406873 eV
energy without entropy = -60.41989955 energy(sigma->0) = -60.41601234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1460
total energy-change (2. order) : 0.6428382E+01 (-0.4519284E+03)
number of electron 63.0000228 magnetization 1.0295601
augmentation part 9.2132330 magnetization 0.0479384
Broyden mixing:
rms(total) = 0.86867E+00 rms(broyden)= 0.86805E+00
rms(prec ) = 0.11999E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6985
2.2136 1.3959 0.9198 0.0778 0.7809 0.5850 0.4585 0.4585 0.0419 0.0533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1492.23457964
-Hartree energ DENC = -5923.27228139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.77984579
PAW double counting = 5595.39415489 -5635.16043393
entropy T*S EENTRO = 0.00579948
eigenvalues EBANDS = -999.28732018
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.98568626 eV
energy without entropy = -53.99148575 energy(sigma->0) = -53.98761943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.6263498E+01 (-0.4890582E+01)
number of electron 63.0000228 magnetization 1.0211443
augmentation part 9.1125057 magnetization 0.1457043
Broyden mixing:
rms(total) = 0.22005E+00 rms(broyden)= 0.21768E+00
rms(prec ) = 0.25849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6466
2.2416 1.3661 1.0129 0.6940 0.5937 0.4620 0.4620 0.0778 0.1247 0.0436
0.0345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1492.23457964
-Hartree energ DENC = -5923.23749804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.80401209
PAW double counting = 5596.35991762 -5633.89008792
entropy T*S EENTRO = 0.00583085
eigenvalues EBANDS = -1007.84590805
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.24918437 eV
energy without entropy = -60.25501522 energy(sigma->0) = -60.25112799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1532
total energy-change (2. order) : 0.2461678E-02 (-0.6423193E+00)
number of electron 63.0000230 magnetization 1.0315634
augmentation part 9.1112185 magnetization 0.1579279
Broyden mixing:
rms(total) = 0.12948E+00 rms(broyden)= 0.12924E+00
rms(prec ) = 0.16197E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6501
2.2360 1.4501 0.9994 0.7219 0.6119 0.6119 0.4551 0.4551 0.0778 0.1154
0.0429 0.0238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1492.23457964
-Hartree energ DENC = -5923.51143231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.78541710
PAW double counting = 5597.19864277 -5634.72825449
entropy T*S EENTRO = 0.00583111
eigenvalues EBANDS = -1007.55147595
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.24672269 eV
energy without entropy = -60.25255380 energy(sigma->0) = -60.24866639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1604
total energy-change (2. order) :-0.5168101E+00 (-0.2010295E-01)
number of electron 63.0000230 magnetization 1.0238762
augmentation part 9.1147340 magnetization 0.1495566
Broyden mixing:
rms(total) = 0.13428E+00 rms(broyden)= 0.13427E+00
rms(prec ) = 0.16916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6733
2.3368 1.1776 1.1776 0.8714 0.6819 0.6819 0.5276 0.5276 0.5189 0.0778
0.1067 0.0429 0.0238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1492.23457964
-Hartree energ DENC = -5922.81708101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.75199362
PAW double counting = 5598.50361007 -5635.97634550
entropy T*S EENTRO = 0.00583081
eigenvalues EBANDS = -1008.78608981
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.76353275 eV
energy without entropy = -60.76936356 energy(sigma->0) = -60.76547635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.4257596E-02 (-0.6535075E-03)
number of electron 63.0000230 magnetization 1.0231288
augmentation part 9.1135928 magnetization 0.1484572
Broyden mixing:
rms(total) = 0.12998E+00 rms(broyden)= 0.12998E+00
rms(prec ) = 0.16379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7031
2.3927 1.3511 1.3511 0.7837 0.7837 0.8008 0.5906 0.5906 0.4739 0.4739
0.0778 0.1072 0.0429 0.0238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1492.23457964
-Hartree energ DENC = -5922.71290726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.75763662
PAW double counting = 5599.73991426 -5637.21097207
entropy T*S EENTRO = 0.00583078
eigenvalues EBANDS = -1008.89332655
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.75927515 eV
energy without entropy = -60.76510593 energy(sigma->0) = -60.76121874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) : 0.6296094E-01 (-0.1937803E-03)
number of electron 63.0000230 magnetization 1.0252753
augmentation part 9.1131648 magnetization 0.1505927
Broyden mixing:
rms(total) = 0.12303E+00 rms(broyden)= 0.12303E+00
rms(prec ) = 0.15589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7838
2.4791 1.7510 1.7510 0.9771 0.9771 0.7269 0.6329 0.6329 0.6036 0.4869
0.4869 0.0778 0.1072 0.0429 0.0238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1492.23457964
-Hartree energ DENC = -5922.54367562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.75854133
PAW double counting = 5604.61016690 -5642.07526967
entropy T*S EENTRO = 0.00583092
eigenvalues EBANDS = -1009.00645715
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.69631421 eV
energy without entropy = -60.70214513 energy(sigma->0) = -60.69825785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
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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!!! <---- |
| |
-----------------------------------------------------------------------------