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 2024.09.02 03:14:29
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
MAGMOM = 34*0 0.107
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE 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 0.698 0.719 0.048- 5 0.67
2 0.971 0.486 0.659- 28 0.53 25 1.31 3 1.49 7 2.04 18 2.61
3 0.102 0.438 0.607- 28 1.03 7 1.22 2 1.49
4 0.421 0.757 0.908- 23 1.99 29 2.09 5 2.26
5 0.683 0.734 0.995- 1 0.67 4 2.26
6 0.629 0.451 0.561- 12 1.67
7 0.164 0.477 0.530- 3 1.22 28 1.58 2 2.04
8 0.571 0.401 0.019-
9 0.376 0.471 0.788- 15 0.94 22 2.07
10 0.704 0.063 0.892-
11 0.827 0.013 0.194-
12 0.776 0.408 0.478- 6 1.67
13 0.725 0.235 0.698- 26 0.65
14 0.058 0.851 0.969- 23 2.02
15 0.307 0.434 0.815- 9 0.94 18 2.19 22 2.40
16 0.129 0.173 0.152-
17 0.600 0.063 0.367- 27 0.36
18 0.041 0.448 0.884- 15 2.19 25 2.43 2 2.61
19 0.883 0.614 0.229-
20 0.978 0.755 0.535-
21 0.803 0.257 0.087-
22 0.412 0.518 0.957- 9 2.07 15 2.40
23 0.182 0.784 0.857- 29 1.80 4 1.99 14 2.02
24 0.991 0.363 0.160- 30 1.60
25 0.867 0.514 0.740- 2 1.31 28 1.84 18 2.43
26 0.735 0.259 0.737- 13 0.65
27 0.623 0.077 0.380- 17 0.36
28 0.005 0.473 0.623- 2 0.53 3 1.03 7 1.58 25 1.84
29 0.230 0.696 0.826- 23 1.80 4 2.09
30 0.013 0.443 0.138- 24 1.60
31 0.357 0.294 0.780-
32 0.199 0.168 0.763-
33 0.515 0.221 0.319-
34 0.779 0.889 0.018-
35 0.710 0.576 0.847-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
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)
0.697639060 0.718578800 0.048188760
0.970850600 0.486164570 0.658577880
0.102318020 0.438452220 0.606908050
0.421082520 0.757096540 0.908082090
0.683007310 0.734176130 0.994732770
0.629273540 0.450924910 0.560663220
0.164443600 0.476619710 0.530391310
0.571049770 0.401481240 0.019316960
0.376337990 0.470649820 0.788336120
0.704485770 0.062527710 0.891925920
0.827149340 0.013378400 0.193924970
0.775937500 0.407889620 0.477603480
0.724693850 0.234698210 0.698048610
0.057621330 0.851054550 0.968861010
0.306944410 0.433863850 0.814752520
0.128503960 0.172959940 0.152327450
0.600147590 0.063216300 0.367385160
0.041287950 0.447890130 0.884122010
0.882511840 0.613524550 0.229053480
0.978373830 0.754732070 0.534638140
0.803439980 0.256573380 0.087101990
0.411741890 0.517890740 0.956699580
0.182021600 0.784325380 0.857084590
0.991178640 0.363368160 0.160294150
0.866986580 0.513984990 0.739990160
0.734931140 0.259430720 0.737364650
0.623020890 0.077346570 0.379892290
0.004930220 0.473332280 0.622719690
0.230082230 0.696165050 0.825765570
0.013040030 0.443357300 0.137511020
0.357086790 0.293909250 0.780144520
0.198525690 0.168211030 0.762614610
0.514666620 0.221217570 0.318963230
0.779199260 0.889223640 0.018294200
0.709728280 0.575760220 0.847080400
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= 88
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 1 2
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 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
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 = 0.28E-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 20
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)
0.69763906 0.71857880 0.04818876
0.97085060 0.48616457 0.65857788
0.10231802 0.43845222 0.60690805
0.42108252 0.75709654 0.90808209
0.68300731 0.73417613 0.99473277
0.62927354 0.45092491 0.56066322
0.16444360 0.47661971 0.53039131
0.57104977 0.40148124 0.01931696
0.37633799 0.47064982 0.78833612
0.70448577 0.06252771 0.89192592
0.82714934 0.01337840 0.19392497
0.77593750 0.40788962 0.47760348
0.72469385 0.23469821 0.69804861
0.05762133 0.85105455 0.96886101
0.30694441 0.43386385 0.81475252
0.12850396 0.17295994 0.15232745
0.60014759 0.06321630 0.36738516
0.04128795 0.44789013 0.88412201
0.88251184 0.61352455 0.22905348
0.97837383 0.75473207 0.53463814
0.80343998 0.25657338 0.08710199
0.41174189 0.51789074 0.95669958
0.18202160 0.78432538 0.85708459
0.99117864 0.36336816 0.16029415
0.86698658 0.51398499 0.73999016
0.73493114 0.25943072 0.73736465
0.62302089 0.07734657 0.37989229
0.00493022 0.47333228 0.62271969
0.23008223 0.69616505 0.82576557
0.01304003 0.44335730 0.13751102
0.35708679 0.29390925 0.78014452
0.19852569 0.16821103 0.76261461
0.51466662 0.22121757 0.31896323
0.77919926 0.88922364 0.01829420
0.70972828 0.57576022 0.84708040
position of ions in cartesian coordinates (Angst):
5.34607788 14.12948680 0.52223412
7.43972523 9.55950256 7.13717972
0.78407322 8.62132985 6.57722033
3.22679746 14.88686498 9.84112171
5.23395332 14.43617866 10.78017766
4.82218606 8.86658160 6.07605309
1.26014775 9.37182102 5.74798853
4.37601149 7.89436577 0.20934292
2.88391565 9.25443448 8.54340350
5.39854490 1.22948861 9.66603310
6.33852811 0.26306082 2.10161532
5.94608666 8.02037439 5.17591309
5.55340144 4.61489437 7.56493428
0.44155801 16.73437072 10.49979867
2.35214571 8.53110827 8.82968489
0.98473870 3.40092860 1.65081218
4.59899100 1.24302843 3.98144850
0.31639369 8.80690842 9.58146009
6.76277648 12.06379458 2.48231212
7.49737650 14.84037217 5.79401253
6.15684091 5.04502803 0.94394691
3.15521928 10.18333741 10.36800209
1.39484972 15.42226838 9.28844854
7.59550104 7.14494447 1.73714938
6.64380486 10.10653826 8.01946576
5.63185082 5.10121219 7.99101243
4.77427138 1.52087334 4.11699152
0.03778077 9.30717995 6.74857519
1.76314314 13.68876299 8.94903618
0.09992705 8.71777893 1.49024268
2.73639178 5.77916697 8.45462900
1.52132222 3.30755030 8.26465281
3.94394178 4.34982320 3.45668745
5.97108185 17.48489336 0.19825900
5.43871878 11.32123078 9.18003054
--------------------------------------------------------------------------------------------------------
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 186676. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3171. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. 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 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1358
Maximum index for augmentation-charges 1051 (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 : 1416
total energy-change (2. order) : 0.1919586E+04 (-0.3905266E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1607.60344857
-Hartree energ DENC = -3520.77863196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.73533015
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01333431
eigenvalues EBANDS = -212.74640592
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1919.58613653 eV
energy without entropy = 1919.59947085 energy(sigma->0) = 1919.59058131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.7389245E+03 (-0.7087030E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1607.60344857
-Hartree energ DENC = -3520.77863196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.73533015
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00762794
eigenvalues EBANDS = -951.69190522
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1180.66159948 eV
energy without entropy = 1180.65397154 energy(sigma->0) = 1180.65905683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2576
total energy-change (2. order) :-0.2067013E+03 (-0.1976758E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1607.60344857
-Hartree energ DENC = -3520.77863196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.73533015
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00780625
eigenvalues EBANDS = -1158.39334226
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 973.96034076 eV
energy without entropy = 973.95253450 energy(sigma->0) = 973.95773867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.2638494E+02 (-0.2527592E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1607.60344857
-Hartree energ DENC = -3520.77863196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.73533015
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01501737
eigenvalues EBANDS = -1184.75546304
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 947.57539635 eV
energy without entropy = 947.59041372 energy(sigma->0) = 947.58040214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) :-0.2188626E+01 (-0.1930512E+01)
number of electron 135.9999947 magnetization 0.1091211
augmentation part -8.8705788 magnetization -0.0127925
Broyden mixing:
rms(total) = 0.16589E+03 rms(broyden)= 0.16589E+03
rms(prec ) = 0.16596E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1607.60344857
-Hartree energ DENC = -3520.77863196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.73533015
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.04274099
eigenvalues EBANDS = -1186.91636527
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 945.38677050 eV
energy without entropy = 945.42951149 energy(sigma->0) = 945.40101749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) : 0.7114960E+02 (-0.1631109E+03)
number of electron 136.0000007 magnetization 0.0780191
augmentation part -8.5076308 magnetization 0.1905802
Broyden mixing:
rms(total) = 0.37228E+02 rms(broyden)= 0.37227E+02
rms(prec ) = 0.37460E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9473
0.9473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1607.60344857
-Hartree energ DENC = -3963.61839579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.65793021
PAW double counting = 2550067.71951947 -2549516.35477572
entropy T*S EENTRO = -0.01283364
eigenvalues EBANDS = -678.23044534
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1016.53637504 eV
energy without entropy = 1016.54920868 energy(sigma->0) = 1016.54065292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) : 0.4886925E+02 (-0.9438291E+02)
number of electron 135.9999949 magnetization 0.0743821
augmentation part -7.5654061 magnetization 0.0206406
Broyden mixing:
rms(total) = 0.20052E+02 rms(broyden)= 0.20052E+02
rms(prec ) = 0.20235E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9764
1.2581 0.6946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1607.60344857
-Hartree energ DENC = -3729.02273884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.65844222
PAW double counting = 2409997.76706063 -2409446.78439413
entropy T*S EENTRO = -0.02400673
eigenvalues EBANDS = -857.56309448
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1065.40562049 eV
energy without entropy = 1065.42962722 energy(sigma->0) = 1065.41362273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1331581E+01 (-0.5087260E+02)
number of electron 135.9999937 magnetization 0.0199779
augmentation part -7.4527487 magnetization 0.7572518
Broyden mixing:
rms(total) = 0.31620E+02 rms(broyden)= 0.31620E+02
rms(prec ) = 0.31753E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8157
1.3932 0.5270 0.5270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1607.60344857
-Hartree energ DENC = -3785.84596270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.81238235
PAW double counting = 2819893.80002587 -2819344.67005699
entropy T*S EENTRO = -0.01677404
eigenvalues EBANDS = -805.07204614
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1064.07403992 eV
energy without entropy = 1064.09081396 energy(sigma->0) = 1064.07963127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.1377663E+02 (-0.1265065E+02)
number of electron 135.9999939 magnetization 0.0552204
augmentation part -7.6015215 magnetization 0.1324242
Broyden mixing:
rms(total) = 0.25515E+02 rms(broyden)= 0.25515E+02
rms(prec ) = 0.25571E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8394
1.3969 0.6377 0.6615 0.6615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1607.60344857
-Hartree energ DENC = -3786.70761476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.26848452
PAW double counting = 3091602.92122819 -3091054.52247339
entropy T*S EENTRO = -0.04519336
eigenvalues EBANDS = -791.21803160
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1077.85066682 eV
energy without entropy = 1077.89586018 energy(sigma->0) = 1077.86573127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.3211961E+02 (-0.1167403E+02)
number of electron 135.9999948 magnetization 0.0740616
augmentation part -7.7786505 magnetization 0.0115990
Broyden mixing:
rms(total) = 0.23118E+02 rms(broyden)= 0.23118E+02
rms(prec ) = 0.23432E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6750
1.3938 0.6356 0.6561 0.6561 0.0333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1607.60344857
-Hartree energ DENC = -3866.14509102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.78065645
PAW double counting = 3281932.00901204 -3281384.34423306
entropy T*S EENTRO = 0.03110576
eigenvalues EBANDS = -744.73031830
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1045.73105523 eV
energy without entropy = 1045.69994947 energy(sigma->0) = 1045.72068664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.7863386E+01 (-0.2306247E+01)
number of electron 135.9999951 magnetization 0.2136377
augmentation part -7.9428567 magnetization -0.1760897
Broyden mixing:
rms(total) = 0.17965E+02 rms(broyden)= 0.17965E+02
rms(prec ) = 0.18292E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7815
1.6550 0.6450 0.6450 0.7061 0.5190 0.5190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1607.60344857
-Hartree energ DENC = -3864.63856998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.66041628
PAW double counting = 3341659.69233509 -3341112.17341882
entropy T*S EENTRO = 0.01790837
eigenvalues EBANDS = -738.33463385
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1053.59444079 eV
energy without entropy = 1053.57653243 energy(sigma->0) = 1053.58847134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2947581E+02 (-0.3950190E+01)
number of electron 136.0000003 magnetization 0.3642270
augmentation part -8.6806996 magnetization -0.6506309
Broyden mixing:
rms(total) = 0.15628E+02 rms(broyden)= 0.15627E+02
rms(prec ) = 0.15830E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8663
2.1163 0.8125 0.8125 0.6876 0.6876 0.6500 0.2977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1607.60344857
-Hartree energ DENC = -3880.60355393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.06705336
PAW double counting = 3735530.51505737 -3734984.55301785
entropy T*S EENTRO = -0.01744249
eigenvalues EBANDS = -694.89497916
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1083.07024684 eV
energy without entropy = 1083.08768933 energy(sigma->0) = 1083.07606101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1232083E+02 (-0.1185944E+02)
number of electron 135.9999935 magnetization 0.5308327
augmentation part -7.5299790 magnetization -1.1558341
Broyden mixing:
rms(total) = 0.10778E+02 rms(broyden)= 0.10778E+02
rms(prec ) = 0.10859E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8292
2.4528 0.7002 0.7002 0.8272 0.8272 0.6544 0.2566 0.2151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1607.60344857
-Hartree energ DENC = -3816.04176621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.93678835
PAW double counting = 3977927.26396712 -3977381.39386471
entropy T*S EENTRO = -0.06100779
eigenvalues EBANDS = -770.77236310
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1070.74941323 eV
energy without entropy = 1070.81042102 energy(sigma->0) = 1070.76974916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.7340451E+01 (-0.1810483E+01)
number of electron 135.9999931 magnetization 0.4838884
augmentation part -7.3926445 magnetization -1.4073662
Broyden mixing:
rms(total) = 0.12206E+02 rms(broyden)= 0.12206E+02
rms(prec ) = 0.12261E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7738
2.4924 0.7760 0.7760 0.8028 0.5223 0.5223 0.4497 0.3189 0.3041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1607.60344857
-Hartree energ DENC = -3848.26515472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.43916475
PAW double counting = 4237707.46128565 -4237162.25460285
entropy T*S EENTRO = -0.04598303
eigenvalues EBANDS = -733.05775234
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1078.08986423 eV
energy without entropy = 1078.13584726 energy(sigma->0) = 1078.10519190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.1994007E+01 (-0.5304117E+00)
number of electron 135.9999931 magnetization 0.6496985
augmentation part -7.3839328 magnetization -0.9923159
Broyden mixing:
rms(total) = 0.15208E+02 rms(broyden)= 0.15208E+02
rms(prec ) = 0.15284E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7668
2.6627 0.7926 0.7926 0.8335 0.5251 0.5049 0.5049 0.3740 0.3740 0.3036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1607.60344857
-Hartree energ DENC = -3851.13973639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.75739598
PAW double counting = 4175010.39955618 -4174465.13397959
entropy T*S EENTRO = -0.05832898
eigenvalues EBANDS = -731.90549381
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1076.09585769 eV
energy without entropy = 1076.15418667 energy(sigma->0) = 1076.11530068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.1439611E+01 (-0.1008234E+01)
number of electron 135.9999935 magnetization 0.7897808
augmentation part -7.3979989 magnetization -0.4847194
Broyden mixing:
rms(total) = 0.12965E+02 rms(broyden)= 0.12965E+02
rms(prec ) = 0.13121E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8214
2.7071 1.0114 1.0114 0.9184 0.7094 0.7094 0.5235 0.4095 0.4095 0.3450
0.2813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1607.60344857
-Hartree energ DENC = -3866.92063763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.58822632
PAW double counting = 4283434.30693732 -4282889.17453160
entropy T*S EENTRO = -0.00565886
eigenvalues EBANDS = -715.77365049
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1077.53546868 eV
energy without entropy = 1077.54112754 energy(sigma->0) = 1077.53735497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.1872064E+02 (-0.7832069E+01)
number of electron 135.9999981 magnetization 0.8255947
augmentation part -8.4076062 magnetization -0.1477869
Broyden mixing:
rms(total) = 0.90930E+01 rms(broyden)= 0.90925E+01
rms(prec ) = 0.91566E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7822
2.6179 1.1152 1.1152 0.9414 0.7178 0.7178 0.4825 0.4446 0.4446 0.3192
0.2354 0.2354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1607.60344857
-Hartree energ DENC = -3873.45966853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.19289410
PAW double counting = 4399111.54971364 -4398566.60700772
entropy T*S EENTRO = 0.00980277
eigenvalues EBANDS = -696.73507236
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1096.25610996 eV
energy without entropy = 1096.24630719 energy(sigma->0) = 1096.25284237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.8417326E+01 (-0.2630982E+01)
number of electron 135.9999985 magnetization 0.8271252
augmentation part -8.4340704 magnetization 0.5291092
Broyden mixing:
rms(total) = 0.85627E+01 rms(broyden)= 0.85626E+01
rms(prec ) = 0.86498E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7345
2.7142 1.0670 1.0670 0.9544 0.7150 0.7150 0.4957 0.4413 0.4413 0.3178
0.2552 0.2552 0.1095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1607.60344857
-Hartree energ DENC = -3889.64466076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.34196061
PAW double counting = 4392464.66720452 -4391919.54045147
entropy T*S EENTRO = -0.05054767
eigenvalues EBANDS = -679.10738430
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1104.67343597 eV
energy without entropy = 1104.72398364 energy(sigma->0) = 1104.69028520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
-----------------------------------------------------------------------------
| |
| 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!!! <---- |
| |
-----------------------------------------------------------------------------