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 2024.09.03 08:21:41
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 0.614 0.500 0.674- 24 1.38 8 1.45
2 0.285 0.561 0.676- 33 1.19 24 2.16
3 0.814 0.334 0.845- 32 2.01 15 2.14
4 0.781 0.196 0.693-
5 0.218 0.811 0.833-
6 0.842 0.426 0.332- 17 2.01
7 0.687 0.810 0.271- 22 1.28
8 0.581 0.518 0.801- 1 1.45 24 1.84 15 2.25
9 0.296 0.311 0.392- 11 0.30 13 1.39 21 2.30 25 2.60
10 0.515 0.018 0.171- 12 2.25
11 0.283 0.296 0.392- 9 0.30 13 1.65 21 2.07 16 2.62
12 0.255 0.059 0.232- 26 1.14 10 2.25
13 0.435 0.354 0.418- 9 1.39 11 1.65 25 1.88
14 0.846 0.826 0.969-
15 0.687 0.426 0.901- 3 2.14 8 2.25
16 0.006 0.221 0.359- 21 1.29 11 2.62
17 0.841 0.413 0.517- 6 2.01 32 2.56
18 0.219 0.544 0.347-
19 0.987 0.885 0.291-
20 0.975 0.712 0.788-
21 0.123 0.238 0.280- 16 1.29 11 2.07 9 2.30
22 0.628 0.851 0.354- 7 1.28
23 0.933 0.628 0.160-
24 0.565 0.567 0.658- 1 1.38 33 1.53 8 1.84 2 2.16
25 0.489 0.335 0.584- 13 1.88 9 2.60
26 0.127 0.089 0.229- 12 1.14
27 0.116 0.995 0.879-
28 0.535 0.209 0.012-
29 0.334 0.988 0.523- 31 2.60
30 0.707 0.118 0.399-
31 0.127 0.904 0.638- 29 2.60
32 0.978 0.358 0.707- 3 2.01 17 2.56
33 0.388 0.560 0.594- 2 1.19 24 1.53
34 0.520 0.007 0.807-
35 0.593 0.784 0.879-
-----------------------------------------------------------------------------
| |
| 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)
0.613545630 0.500445880 0.673756480
0.284993090 0.561093240 0.675899270
0.814106770 0.334214160 0.844729640
0.781374840 0.196477000 0.693334550
0.217554970 0.810759810 0.832902010
0.841519830 0.426247370 0.332296190
0.686633990 0.809696200 0.271474380
0.580523800 0.518009920 0.801470850
0.295968590 0.310694800 0.391924800
0.515052070 0.018413130 0.170712970
0.282982370 0.296337960 0.391779530
0.254965080 0.059300110 0.231886950
0.434529030 0.354130470 0.418400390
0.846296000 0.825980890 0.968794010
0.687478360 0.426445570 0.900866680
0.006204880 0.220539340 0.359179950
0.840541840 0.413453890 0.516609990
0.219141120 0.543868900 0.347358400
0.986852050 0.885320130 0.290971440
0.975233270 0.711661380 0.787890160
0.122994340 0.238038860 0.279803660
0.628010180 0.850750600 0.353653750
0.933496520 0.628208820 0.160151920
0.564650430 0.567386820 0.657772440
0.489303810 0.335148750 0.584288310
0.126932390 0.089033830 0.229380240
0.116377690 0.994628080 0.879353390
0.535470460 0.208691300 0.011619340
0.334415920 0.987516960 0.522520980
0.707084210 0.117800640 0.398635640
0.127188320 0.904449440 0.638090900
0.978223720 0.358427770 0.707458300
0.387718600 0.559889020 0.593551240
0.519831520 0.006857900 0.807332700
0.592758910 0.783600810 0.879127600
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)
0.61354563 0.50044588 0.67375648
0.28499309 0.56109324 0.67589927
0.81410677 0.33421416 0.84472964
0.78137484 0.19647700 0.69333455
0.21755497 0.81075981 0.83290201
0.84151983 0.42624737 0.33229619
0.68663399 0.80969620 0.27147438
0.58052380 0.51800992 0.80147085
0.29596859 0.31069480 0.39192480
0.51505207 0.01841313 0.17071297
0.28298237 0.29633796 0.39177953
0.25496508 0.05930011 0.23188695
0.43452903 0.35413047 0.41840039
0.84629600 0.82598089 0.96879401
0.68747836 0.42644557 0.90086668
0.00620488 0.22053934 0.35917995
0.84054184 0.41345389 0.51660999
0.21914112 0.54386890 0.34735840
0.98685205 0.88532013 0.29097144
0.97523327 0.71166138 0.78789016
0.12299434 0.23803886 0.27980366
0.62801018 0.85075060 0.35365375
0.93349652 0.62820882 0.16015192
0.56465043 0.56738682 0.65777244
0.48930381 0.33514875 0.58428831
0.12693239 0.08903383 0.22938024
0.11637769 0.99462808 0.87935339
0.53547046 0.20869130 0.01161934
0.33441592 0.98751696 0.52252098
0.70708421 0.11780064 0.39863564
0.12718832 0.90444944 0.63809090
0.97822372 0.35842777 0.70745830
0.38771860 0.55988902 0.59355124
0.51983152 0.00685790 0.80733270
0.59275891 0.78360081 0.87912760
position of ions in cartesian coordinates (Angst):
4.70166152 9.84031738 7.30167415
2.18393055 11.03283249 7.32489612
6.23858159 6.57168645 9.15455474
5.98775354 3.86334690 7.51384679
1.66714549 15.94205122 9.02637564
6.44865061 8.38134466 3.60118021
5.26174493 15.92113735 2.94203844
4.44861193 10.18568086 8.68574798
2.26803690 6.10922292 4.24739096
3.94689552 0.36205922 1.85006084
2.16852220 5.82692294 4.24581663
1.95382290 1.16602399 2.51301917
3.32983941 6.96330284 4.53431381
6.48525088 16.24134484 10.49907257
5.26821542 8.38524189 9.76292644
0.04754862 4.33648710 3.89252650
6.44115617 8.12978518 5.59863678
1.67930032 10.69414857 3.76441329
7.56234594 17.40813825 3.15333315
7.47331007 13.99346888 8.53857052
0.94251793 4.68058191 3.03230501
4.81250481 16.72839412 3.83263764
7.15347718 12.35253285 1.73560800
4.32697271 11.15658378 7.12845095
3.74958403 6.59006339 6.33208433
0.97269560 1.75068110 2.48585330
0.89181388 19.55747140 9.52978132
4.10336368 4.10351790 0.12592181
2.56266264 19.41764474 5.66269572
5.41845701 2.31632576 4.32011808
0.97465681 17.78427978 6.91515699
7.49622619 7.04780108 7.66690954
2.97112640 11.00915379 6.43246911
3.98352092 0.13484757 8.74927438
4.54237080 15.40802109 9.52733437
--------------------------------------------------------------------------------------------------------
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 186674. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3169. 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 1359
Maximum index for augmentation-charges 1049 (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) : 0.1334091E+04 (-0.3852749E+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 = -294.33554693
-Hartree energ DENC = -2212.06358701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.72220163
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00979300
eigenvalues EBANDS = -208.03445813
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1334.09080360 eV
energy without entropy = 1334.10059659 energy(sigma->0) = 1334.09406793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.6793428E+03 (-0.6502051E+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 = -294.33554693
-Hartree energ DENC = -2212.06358701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.72220163
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01937790
eigenvalues EBANDS = -887.40645025
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 654.74798237 eV
energy without entropy = 654.72860447 energy(sigma->0) = 654.74152307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2504
total energy-change (2. order) :-0.1705179E+03 (-0.1668805E+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 = -294.33554693
-Hartree energ DENC = -2212.06358701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.72220163
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00788109
eigenvalues EBANDS = -1057.91288927
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 484.23004654 eV
energy without entropy = 484.22216545 energy(sigma->0) = 484.22741951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1864671E+02 (-0.1843344E+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 = -294.33554693
-Hartree energ DENC = -2212.06358701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.72220163
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01592901
eigenvalues EBANDS = -1076.56764999
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 465.58333374 eV
energy without entropy = 465.56740473 energy(sigma->0) = 465.57802407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.7028433E+00 (-0.6972817E+00)
number of electron 136.0000005 magnetization 0.0937580
augmentation part -8.7168743 magnetization 0.0770928
Broyden mixing:
rms(total) = 0.12930E+03 rms(broyden)= 0.12930E+03
rms(prec ) = 0.12937E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -294.33554693
-Hartree energ DENC = -2212.06358701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.72220163
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01022224
eigenvalues EBANDS = -1077.26478656
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 464.88049039 eV
energy without entropy = 464.87026816 energy(sigma->0) = 464.87708298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) : 0.3278023E+02 (-0.1138138E+03)
number of electron 136.0000001 magnetization 0.0868613
augmentation part -7.6394736 magnetization 0.0591218
Broyden mixing:
rms(total) = 0.38600E+02 rms(broyden)= 0.38600E+02
rms(prec ) = 0.39040E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7715
0.7715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -294.33554693
-Hartree energ DENC = -2548.80565515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.45478029
PAW double counting = 2006845.44472389 -2006290.60927119
entropy T*S EENTRO = 0.02678155
eigenvalues EBANDS = -711.69332329
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 497.66071629 eV
energy without entropy = 497.63393473 energy(sigma->0) = 497.65178910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) : 0.7964427E+01 (-0.1054039E+03)
number of electron 136.0000010 magnetization 0.0808426
augmentation part -7.8783728 magnetization 0.0789089
Broyden mixing:
rms(total) = 0.31487E+02 rms(broyden)= 0.31487E+02
rms(prec ) = 0.32134E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6269
0.9084 0.3454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -294.33554693
-Hartree energ DENC = -2356.56385213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.07834306
PAW double counting = 1171827.76281125 -1171273.09123511
entropy T*S EENTRO = -0.04541065
eigenvalues EBANDS = -895.11106787
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 505.62514319 eV
energy without entropy = 505.67055384 energy(sigma->0) = 505.64028007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.7858922E+02 (-0.3809637E+02)
number of electron 136.0000005 magnetization 0.0814905
augmentation part -7.9707077 magnetization -0.3113280
Broyden mixing:
rms(total) = 0.32516E+02 rms(broyden)= 0.32516E+02
rms(prec ) = 0.32566E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4210
0.9100 0.3422 0.0107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -294.33554693
-Hartree energ DENC = -2425.86513888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.32557098
PAW double counting = 1421812.41401382 -1421258.23601461
entropy T*S EENTRO = -0.00882942
eigenvalues EBANDS = -747.51633891
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 584.21436178 eV
energy without entropy = 584.22319121 energy(sigma->0) = 584.21730492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1063431E+02 (-0.1004725E+02)
number of electron 136.0000004 magnetization 0.1002459
augmentation part -8.1885764 magnetization 0.0657084
Broyden mixing:
rms(total) = 0.29612E+02 rms(broyden)= 0.29612E+02
rms(prec ) = 0.29647E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3345
0.8896 0.2006 0.2006 0.0473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -294.33554693
-Hartree energ DENC = -2426.14260619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.29911928
PAW double counting = 1428851.81830312 -1428297.65123530
entropy T*S EENTRO = -0.00806564
eigenvalues EBANDS = -757.88946588
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 573.58005159 eV
energy without entropy = 573.58811723 energy(sigma->0) = 573.58274014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.3365219E+00 (-0.7850435E+00)
number of electron 136.0000004 magnetization 0.0053660
augmentation part -8.2072834 magnetization -0.0642036
Broyden mixing:
rms(total) = 0.29981E+02 rms(broyden)= 0.29981E+02
rms(prec ) = 0.30015E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3917
0.8785 0.3828 0.3828 0.1573 0.1573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -294.33554693
-Hartree energ DENC = -2424.48421457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.39583369
PAW double counting = 1465061.19285074 -1464506.94692054
entropy T*S EENTRO = 0.02705861
eigenvalues EBANDS = -759.90165162
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 573.24352971 eV
energy without entropy = 573.21647110 energy(sigma->0) = 573.23451017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.8713191E-01 (-0.5710230E+00)
number of electron 136.0000003 magnetization -0.0234700
augmentation part -8.1773904 magnetization 0.0628046
Broyden mixing:
rms(total) = 0.30851E+02 rms(broyden)= 0.30851E+02
rms(prec ) = 0.30884E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3774
0.8775 0.4027 0.4027 0.2280 0.2280 0.1259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -294.33554693
-Hartree energ DENC = -2428.93840095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.95892325
PAW double counting = 1348737.21046572 -1348183.18047582
entropy T*S EENTRO = -0.04310944
eigenvalues EBANDS = -755.51113539
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 573.33066162 eV
energy without entropy = 573.37377106 energy(sigma->0) = 573.34503143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1926418E+00 (-0.6398903E-01)
number of electron 136.0000004 magnetization 0.0320980
augmentation part -8.1793732 magnetization 0.1526744
Broyden mixing:
rms(total) = 0.30824E+02 rms(broyden)= 0.30824E+02
rms(prec ) = 0.30859E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4466
0.8801 0.4741 0.4741 0.4358 0.4358 0.1485 0.2779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -294.33554693
-Hartree energ DENC = -2429.52875269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.88278546
PAW double counting = 1313649.01557189 -1313095.02271783
entropy T*S EENTRO = -0.03414373
eigenvalues EBANDS = -755.16139310
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 573.13801984 eV
energy without entropy = 573.17216357 energy(sigma->0) = 573.14940108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.2147581E+00 (-0.3902627E-01)
number of electron 136.0000003 magnetization -0.0291022
augmentation part -8.1904115 magnetization 0.0368606
Broyden mixing:
rms(total) = 0.29608E+02 rms(broyden)= 0.29608E+02
rms(prec ) = 0.29644E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4029
0.8791 0.4974 0.4974 0.4365 0.4365 0.1492 0.2730 0.0542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -294.33554693
-Hartree energ DENC = -2427.80512048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.05375984
PAW double counting = 1375824.07111880 -1375270.00024450
entropy T*S EENTRO = -0.01595342
eigenvalues EBANDS = -757.02501959
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 572.92326173 eV
energy without entropy = 572.93921515 energy(sigma->0) = 572.92857954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.2133050E+00 (-0.3135060E-01)
number of electron 136.0000003 magnetization -0.1667714
augmentation part -8.1839062 magnetization -0.0506599
Broyden mixing:
rms(total) = 0.30837E+02 rms(broyden)= 0.30837E+02
rms(prec ) = 0.30874E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5096
0.6597 0.8802 0.6337 0.6337 0.1505 0.4797 0.4797 0.3346 0.3346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -294.33554693
-Hartree energ DENC = -2428.34798564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.90208442
PAW double counting = 1317828.21315204 -1317274.21226537
entropy T*S EENTRO = -0.02574017
eigenvalues EBANDS = -756.76736049
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 572.70995671 eV
energy without entropy = 572.73569688 energy(sigma->0) = 572.71853677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1506283E+01 (-0.3794084E+00)
number of electron 136.0000004 magnetization -0.1571960
augmentation part -8.1570028 magnetization 0.0999050
Broyden mixing:
rms(total) = 0.34015E+02 rms(broyden)= 0.34015E+02
rms(prec ) = 0.34061E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5020
0.8865 0.7291 0.6984 0.6984 0.4957 0.4957 0.1505 0.3355 0.3355 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -294.33554693
-Hartree energ DENC = -2431.61476515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.53164412
PAW double counting = 1206679.75710691 -1206125.91291279
entropy T*S EENTRO = -0.03983826
eigenvalues EBANDS = -755.20651367
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 571.20367368 eV
energy without entropy = 571.24351195 energy(sigma->0) = 571.21695310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.2014780E+00 (-0.4757578E-01)
number of electron 136.0000004 magnetization -0.0750190
augmentation part -8.1553599 magnetization 0.1808817
Broyden mixing:
rms(total) = 0.34364E+02 rms(broyden)= 0.34364E+02
rms(prec ) = 0.34408E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4913
0.8752 0.8916 0.7522 0.7522 0.4914 0.4914 0.1505 0.3248 0.3248 0.1751
0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -294.33554693
-Hartree energ DENC = -2431.75505409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.55974318
PAW double counting = 1219869.34987725 -1219315.49464255
entropy T*S EENTRO = -0.04459602
eigenvalues EBANDS = -754.84293048
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 571.40515169 eV
energy without entropy = 571.44974771 energy(sigma->0) = 571.42001703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1259379E+01 (-0.1669023E+00)
number of electron 136.0000004 magnetization -0.0177670
augmentation part -8.1572155 magnetization 0.1179375
Broyden mixing:
rms(total) = 0.32653E+02 rms(broyden)= 0.32653E+02
rms(prec ) = 0.32689E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5254
0.8825 0.7739 0.7739 0.8867 0.4750 0.4750 0.5099 0.5099 0.1505 0.3582
0.3582 0.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -294.33554693
-Hartree energ DENC = -2431.95653176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.74712560
PAW double counting = 1273393.26495036 -1272839.33350049
entropy T*S EENTRO = -0.03529025
eigenvalues EBANDS = -753.28021276
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 572.66453026 eV
energy without entropy = 572.69982051 energy(sigma->0) = 572.67629367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2985997E-01 (-0.1743758E+00)
number of electron 136.0000004 magnetization -0.1852964
augmentation part -8.1620929 magnetization -0.0444701
Broyden mixing:
rms(total) = 0.29584E+02 rms(broyden)= 0.29584E+02
rms(prec ) = 0.29623E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6073
1.0603 0.9825 0.9825 0.7553 0.7553 0.8416 0.1505 0.5406 0.5406 0.4115
0.4115 0.2893 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -294.33554693
-Hartree energ DENC = -2433.30262528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.89854186
PAW double counting = 1370333.74824212 -1369779.77039557
entropy T*S EENTRO = 0.00639999
eigenvalues EBANDS = -751.90064987
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 572.63467029 eV
energy without entropy = 572.62827030 energy(sigma->0) = 572.63253696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1310017E+01 (-0.7621940E+00)
number of electron 136.0000004 magnetization -0.2699857
augmentation part -8.1098652 magnetization 0.1131717
Broyden mixing:
rms(total) = 0.23611E+02 rms(broyden)= 0.23611E+02
rms(prec ) = 0.23652E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6328
1.2022 1.0904 1.0904 0.8814 0.8814 0.8506 0.1505 0.5354 0.5354 0.3953
0.3953 0.3407 0.3407 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -294.33554693
-Hartree energ DENC = -2438.79360215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.74685883
PAW double counting = 1702201.66856062 -1701647.76138277
entropy T*S EENTRO = 0.01808701
eigenvalues EBANDS = -745.19235750
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 573.94468714 eV
energy without entropy = 573.92660013 energy(sigma->0) = 573.93865814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) : 0.8328563E-01 (-0.2884751E+00)
number of electron 136.0000005 magnetization -0.2511783
augmentation part -8.0781074 magnetization 0.1245571
Broyden mixing:
rms(total) = 0.20163E+02 rms(broyden)= 0.20163E+02
rms(prec ) = 0.20208E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6021
1.1626 1.0696 1.0696 0.8884 0.8884 0.8557 0.5327 0.5327 0.1505 0.4307
0.4307 0.3735 0.3130 0.1709 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -294.33554693
-Hartree energ DENC = -2440.43775391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.61014462
PAW double counting = 1929891.27079794 -1929337.33740986
entropy T*S EENTRO = 0.02123245
eigenvalues EBANDS = -743.63098999
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 574.02797277 eV
energy without entropy = 574.00674031 energy(sigma->0) = 574.02089528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.7205958E-01 (-0.1898780E-01)
number of electron 136.0000005 magnetization -0.2605703
augmentation part -8.0828666 magnetization 0.1028324
Broyden mixing:
rms(total) = 0.20582E+02 rms(broyden)= 0.20582E+02
rms(prec ) = 0.20625E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5785
1.2078 1.0840 1.0840 0.8909 0.8909 0.8574 0.5298 0.5298 0.1505 0.4258
0.4258 0.3690 0.3133 0.1710 0.1632 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -294.33554693
-Hartree energ DENC = -2439.82327927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.63698339
PAW double counting = 1894908.82469432 -1894354.89308853
entropy T*S EENTRO = 0.02473834
eigenvalues EBANDS = -744.14828987
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 574.10003235 eV
energy without entropy = 574.07529401 energy(sigma->0) = 574.09178624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) :-0.2594153E-01 (-0.2029952E-02)
number of electron 136.0000005 magnetization -1.1984928
augmentation part -8.0818792 magnetization -0.8180733
Broyden mixing:
rms(total) = 0.20303E+02 rms(broyden)= 0.20303E+02
rms(prec ) = 0.20348E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6281
1.4149 1.1572 1.1572 0.8883 0.8883 0.8298 0.5578 0.5578 0.1505 0.5504
0.5504 0.4589 0.4589 0.3907 0.3054 0.1720 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -294.33554693
-Hartree energ DENC = -2439.97999132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.62316115
PAW double counting = 1903839.68478843 -1903285.75405394
entropy T*S EENTRO = 0.02316618
eigenvalues EBANDS = -744.02889815
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 574.07409082 eV
energy without entropy = 574.05092463 energy(sigma->0) = 574.06636876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.4598533E+01 (-0.7685902E+01)
number of electron 136.0000006 magnetization -0.5001331
augmentation part -7.9360960 magnetization 0.6768980
Broyden mixing:
rms(total) = 0.20348E+02 rms(broyden)= 0.20348E+02
rms(prec ) = 0.20471E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6642
1.2039 1.2039 1.1418 1.1418 1.0742 1.0742 0.8365 0.1505 0.5158 0.5158
0.5310 0.5310 0.4772 0.4772 0.3977 0.3026 0.1716 0.2086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -294.33554693
-Hartree energ DENC = -2462.17818205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.90837134
PAW double counting = 1922190.39988610 -1921636.92076756
entropy T*S EENTRO = -0.05302026
eigenvalues EBANDS = -729.61622764
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 569.47555801 eV
energy without entropy = 569.52857827 energy(sigma->0) = 569.49323143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.3244007E+01 (-0.1099492E+01)
number of electron 136.0000006 magnetization 0.3895319
augmentation part -7.9988492 magnetization 2.0084626
Broyden mixing:
rms(total) = 0.18213E+02 rms(broyden)= 0.18213E+02
rms(prec ) = 0.18319E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6914
1.4606 1.4606 1.1430 1.1430 1.1324 1.1324 0.8164 0.6161 0.6161 0.1505
0.5594 0.5594 0.4822 0.4822 0.3825 0.3081 0.1715 0.2600 0.2600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -294.33554693
-Hartree energ DENC = -2450.65933823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.29013532
PAW double counting = 2046230.22906893 -2045676.48495634
entropy T*S EENTRO = -0.01461541
eigenvalues EBANDS = -735.81269902
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 572.71956538 eV
energy without entropy = 572.73418079 energy(sigma->0) = 572.72443718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.2467686E+01 (-0.5238682E+01)
number of electron 136.0000004 magnetization 0.7381996
augmentation part -8.1331809 magnetization 0.7780038
Broyden mixing:
rms(total) = 0.17303E+02 rms(broyden)= 0.17303E+02
rms(prec ) = 0.17336E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6822
1.5461 1.5461 1.1458 1.1458 1.1668 1.1668 0.8397 0.6426 0.6426 0.1505
0.5536 0.5536 0.4859 0.4859 0.3771 0.3037 0.2666 0.2666 0.1717 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -294.33554693
-Hartree energ DENC = -2437.17557129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.85089043
PAW double counting = 2181202.53516723 -2180648.33923623
entropy T*S EENTRO = 0.02174197
eigenvalues EBANDS = -745.75620059
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 575.18725142 eV
energy without entropy = 575.16550945 energy(sigma->0) = 575.18000409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.2959143E+01 (-0.1125094E+01)
number of electron 136.0000003 magnetization 2.3546911
augmentation part -8.2558673 magnetization 1.9502888
Broyden mixing:
rms(total) = 0.17835E+02 rms(broyden)= 0.17835E+02
rms(prec ) = 0.17885E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7091
1.7077 1.7077 1.1496 1.1496 1.3039 1.3039 0.7103 0.7103 0.7687 0.1505
0.5399 0.5399 0.4749 0.4749 0.4637 0.4637 0.3013 0.2900 0.2900 0.1716
0.2182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -294.33554693
-Hartree energ DENC = -2430.99065196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.13889516
PAW double counting = 2220428.25781613 -2219873.93368588
entropy T*S EENTRO = -0.01472707
eigenvalues EBANDS = -754.70398839
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 572.22810843 eV
energy without entropy = 572.24283550 energy(sigma->0) = 572.23301746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.3337683E+02 (-0.7563230E+01)
number of electron 136.0000000 magnetization 3.3200967
augmentation part -8.4759532 magnetization 1.6634202
Broyden mixing:
rms(total) = 0.22420E+02 rms(broyden)= 0.22420E+02
rms(prec ) = 0.22728E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7090
1.6770 1.6770 1.1776 1.1776 1.3614 1.3614 0.8278 0.7069 0.7069 0.1505
0.5313 0.5313 0.5456 0.5456 0.4558 0.4558 0.3353 0.3353 0.3471 0.3038
0.1716 0.2151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -294.33554693
-Hartree energ DENC = -2416.87142599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.74916371
PAW double counting = 2745140.15672770 -2744585.23046974
entropy T*S EENTRO = -0.04506043
eigenvalues EBANDS = -803.16157309
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 538.85127549 eV
energy without entropy = 538.89633592 energy(sigma->0) = 538.86629563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.4659269E+02 (-0.1424407E+02)
number of electron 136.0000000 magnetization 3.3395253
augmentation part -8.7798631 magnetization 0.3155234
Broyden mixing:
rms(total) = 0.35191E+02 rms(broyden)= 0.35191E+02
rms(prec ) = 0.35568E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6850
1.6543 1.6543 1.1849 1.1849 1.3250 1.3250 0.8341 0.7151 0.7151 0.1505
0.5557 0.5557 0.5536 0.5536 0.4482 0.4482 0.3266 0.3266 0.2889 0.2889
0.2779 0.1716 0.2171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -294.33554693
-Hartree energ DENC = -2429.43432460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.82724782
PAW double counting = 4336064.88325289 -4335509.23330866
entropy T*S EENTRO = -0.01004880
eigenvalues EBANDS = -841.87197332
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 492.25859044 eV
energy without entropy = 492.26863924 energy(sigma->0) = 492.26194004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2410498E+01 (-0.3955310E+01)
number of electron 136.0000002 magnetization 3.2616496
augmentation part -8.7736591 magnetization -0.9787124
Broyden mixing:
rms(total) = 0.40525E+02 rms(broyden)= 0.40525E+02
rms(prec ) = 0.40891E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6667
1.6358 1.6358 1.1922 1.1922 1.3046 1.3046 0.7194 0.7194 0.7661 0.1505
0.5229 0.5229 0.5546 0.5546 0.4576 0.4576 0.3782 0.3027 0.3259 0.3259
0.2958 0.2958 0.1716 0.2156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -294.33554693
-Hartree energ DENC = -2438.78975314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.20091474
PAW double counting = 4693497.47720258 -4692941.68759686
entropy T*S EENTRO = -0.00696238
eigenvalues EBANDS = -838.69612333
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 489.84809287 eV
energy without entropy = 489.85505525 energy(sigma->0) = 489.85041366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.7503024E+01 (-0.4281988E+01)
number of electron 136.0000002 magnetization 3.3466342
augmentation part -8.7712221 magnetization -0.9021786
Broyden mixing:
rms(total) = 0.42502E+02 rms(broyden)= 0.42502E+02
rms(prec ) = 0.42821E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6478
1.6321 1.6321 1.1935 1.1935 1.2916 1.2916 0.7311 0.7311 0.7528 0.1505
0.5112 0.5112 0.5494 0.5494 0.4631 0.4631 0.3188 0.3188 0.3613 0.3121
0.3121 0.3049 0.1716 0.2330 0.2146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -294.33554693
-Hartree energ DENC = -2442.90486769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.46307153
PAW double counting = 4931572.08843981 -4931016.28558298
entropy T*S EENTRO = 0.00648085
eigenvalues EBANDS = -827.84252265
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 497.35111658 eV
energy without entropy = 497.34463573 energy(sigma->0) = 497.34895630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
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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!!! <---- |
| |
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