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 2023.05.23 19:16:40
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 250
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.73 0.32
NPAR = 2
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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 = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-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 Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (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 0.676 0.673 0.362- 20 1.83 7 2.00 8 2.03 12 2.10 11 2.15 2 3.08
2 0.644 0.644 0.530- 10 1.96 9 1.97 7 2.02 12 2.04 1 3.08
3 0.165 0.142 0.452- 12 2.01 7 2.02 8 2.12 9 2.16 11 2.20 10 2.25
4 0.840 0.883 0.035- 13 2.04 16 2.04 15 2.10 14 2.13 18 2.17 17 2.27
5 0.330 0.375 0.963- 18 1.96 14 1.98 13 2.06 16 2.06 6 3.13
6 0.299 0.336 0.133- 15 1.97 13 2.05 16 2.06 19 2.11 17 2.12 5 3.13
7 0.853 0.851 0.450- 1 2.00 2 2.02 3 2.02
8 0.340 0.940 0.360- 1 2.03 3 2.12
9 0.358 0.940 0.545- 2 1.97 3 2.16
10 0.938 0.359 0.544- 2 1.96 3 2.25
11 0.970 0.327 0.355- 22 1.15 1 2.15 3 2.20
12 0.457 0.447 0.443- 3 2.01 2 2.04 1 2.10
13 0.515 0.160 0.048- 4 2.04 6 2.05 5 2.06
14 0.040 0.083 0.945- 5 1.98 4 2.13
15 0.003 0.046 0.132- 6 1.97 4 2.10
16 0.115 0.556 0.048- 4 2.04 5 2.06 6 2.06
17 0.607 0.660 0.126- 21 0.97 6 2.12 4 2.27
18 0.619 0.664 0.948- 5 1.96 4 2.17
19 0.370 0.421 0.244- 23 1.08 6 2.11
20 0.877 0.758 0.281- 1 1.83
21 0.708 0.727 0.168- 17 0.97
22 0.140 0.296 0.311- 11 1.15
23 0.537 0.576 0.249- 19 1.08
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 3.8783434341
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.3727600000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
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 : 412.3165
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
position of ions in fractional coordinates (direct lattice)
0.676195860 0.672593280 0.362475550
0.644446180 0.644049970 0.529769050
0.164830100 0.141739680 0.452172050
0.840422630 0.883231750 0.034541750
0.329775530 0.374864360 0.962837930
0.298839460 0.336391040 0.132685990
0.852957090 0.850626610 0.450259070
0.340191910 0.939519760 0.359660030
0.358293970 0.939973590 0.544973450
0.937998510 0.358536380 0.544089350
0.969608620 0.327150470 0.354687970
0.457499850 0.447064510 0.443328350
0.515049650 0.159563920 0.047582310
0.040119470 0.082877730 0.944665360
0.002655830 0.045983130 0.132169980
0.114601490 0.555844270 0.048338290
0.607163440 0.659816330 0.125620850
0.619337180 0.664346200 0.948106740
0.370063940 0.421178000 0.244201430
0.876906590 0.758472910 0.280617030
0.708246190 0.727124590 0.168177610
0.140156900 0.296164670 0.310696090
0.537338740 0.576192280 0.248627550
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.070364014 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.070364014 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.054428404 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.054428404
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.070364 0.000000 0.000000 2.000000
0.000000 0.070364 0.000000 2.000000
0.070364 0.070364 0.000000 2.000000
-0.070364 0.070364 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 100
number of dos NEDOS = 301 number of ions NIONS = 23
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 51840
max r-space proj IRMAX = 1435 max aug-charges IRDMAX= 5814
dimension x,y,z NGX = 24 NGY = 24 NGZ = 90
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 180
support grid NGXF= 48 NGYF= 48 NGZF= 180
ions per type = 6 13 4
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.29 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 7.73 7.73 29.96*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 250; 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= -0.513E-27a.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 = 118.71 16.00 1.00
Ionic Valenz
ZVAL = 14.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 166.0000 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 = 0.25E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 17.93 120.98
Fermi-wavevector in a.u.,A,eV,Ry = 1.208836 2.284368 19.881975 1.461284
Thomas-Fermi vector in A = 2.344431
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 17
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 : 412.32
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.07036401 0.00000000 0.00000000 0.222
0.00000000 0.07036401 0.00000000 0.222
0.07036401 0.07036401 0.00000000 0.222
-0.07036401 0.07036401 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.67619586 0.67259328 0.36247555
0.64444618 0.64404997 0.52976905
0.16483010 0.14173968 0.45217205
0.84042263 0.88323175 0.03454175
0.32977553 0.37486436 0.96283793
0.29883946 0.33639104 0.13268599
0.85295709 0.85062661 0.45025907
0.34019191 0.93951976 0.35966003
0.35829397 0.93997359 0.54497345
0.93799851 0.35853638 0.54408935
0.96960862 0.32715047 0.35468797
0.45749985 0.44706451 0.44332835
0.51504965 0.15956392 0.04758231
0.04011947 0.08287773 0.94466536
0.00265583 0.04598313 0.13216998
0.11460149 0.55584427 0.04833829
0.60716344 0.65981633 0.12562085
0.61933718 0.66434620 0.94810674
0.37006394 0.42117800 0.24420143
0.87690659 0.75847291 0.28061703
0.70824619 0.72712459 0.16817761
0.14015690 0.29616467 0.31069609
0.53733874 0.57619228 0.24862755
position of ions in cartesian coordinates (Angst):
3.20332236 3.18625597 6.65967629
3.05291556 3.05103860 9.73331961
0.78084469 0.67145913 8.30764855
3.98130891 4.18410727 0.63462728
1.56223573 1.77583369 17.68999021
1.41568321 1.59357518 2.43780785
4.04068803 4.02964792 8.27250183
1.61158093 4.45075877 6.60794741
1.69733528 4.45290869 10.01266640
4.44355220 1.69848364 9.99642305
4.59329783 1.54980011 6.51659695
2.16730031 2.11786529 8.14516538
2.43992926 0.75589737 0.87421836
0.19005676 0.39261418 17.35610994
0.01258138 0.21783450 2.42832732
0.54289820 2.63318438 0.88810780
2.87629715 3.12572811 2.30800173
2.93396744 3.14718732 17.41933759
1.75309280 1.99523390 4.48665427
4.15414328 3.59309096 5.15570934
3.35515343 3.44458551 3.08988687
0.66396108 1.40301201 5.70834469
2.54551869 2.72957840 4.56797431
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7480
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7480
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7485
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7485
maximum and minimum number of plane-waves per node : 7491 7480
maximum number of plane-waves: 7491
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 29
IXMIN= -8 IYMIN= -8 IZMIN= -29
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 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 32 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 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 87188. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3237. kBytes
fftplans : 7234. kBytes
grid : 15464. kBytes
one-center: 357. kBytes
wavefun : 30896. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 166.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1355
Maximum index for augmentation-charges 2736 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.238
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.2488686E+04 (-0.6413124E+04)
number of electron 166.0000000 magnetization
augmentation part 166.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.03176094
-Hartree energ DENC = -18440.56871161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.63161340
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00569770
eigenvalues EBANDS = 624.06668289
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2488.68607581 eV
energy without entropy = 2488.68037811 energy(sigma->0) = 2488.68417658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.2120976E+04 (-0.2048238E+04)
number of electron 166.0000000 magnetization
augmentation part 166.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.03176094
-Hartree energ DENC = -18440.56871161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.63161340
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = -0.00374977
eigenvalues EBANDS = -1496.90008206
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.70986339 eV
energy without entropy = 367.71361316 energy(sigma->0) = 367.71111331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1108
total energy-change (2. order) :-0.4703011E+03 (-0.4579000E+03)
number of electron 166.0000000 magnetization
augmentation part 166.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.03176094
-Hartree energ DENC = -18440.56871161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.63161340
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.01121677
eigenvalues EBANDS = -1967.21612940
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.59121742 eV
energy without entropy = -102.60243419 energy(sigma->0) = -102.59495634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.4300442E+02 (-0.4234803E+02)
number of electron 166.0000000 magnetization
augmentation part 166.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.03176094
-Hartree energ DENC = -18440.56871161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.63161340
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00953150
eigenvalues EBANDS = -2010.21886346
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.59563674 eV
energy without entropy = -145.60516824 energy(sigma->0) = -145.59881391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1583145E+01 (-0.1574010E+01)
number of electron 166.0000244 magnetization
augmentation part 56.3102552 magnetization
Broyden mixing:
rms(total) = 0.28182E+01 rms(broyden)= 0.28156E+01
rms(prec ) = 0.31393E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.03176094
-Hartree energ DENC = -18440.56871161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.63161340
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00951243
eigenvalues EBANDS = -2011.80198969
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.17878205 eV
energy without entropy = -147.18829447 energy(sigma->0) = -147.18195285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2269064E+02 (-0.8603850E+01)
number of electron 166.0000178 magnetization
augmentation part 53.4661276 magnetization
Broyden mixing:
rms(total) = 0.11005E+01 rms(broyden)= 0.10979E+01
rms(prec ) = 0.11433E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8891
0.8891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.03176094
-Hartree energ DENC = -18619.42355136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.29374097
PAW double counting = 16039.22088494 -16270.35607182
entropy T*S EENTRO = 0.02580546
eigenvalues EBANDS = -1839.60423259
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.48814627 eV
energy without entropy = -124.51395173 energy(sigma->0) = -124.49674809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.1376500E+00 (-0.1065289E+01)
number of electron 166.0000189 magnetization
augmentation part 53.5548828 magnetization
Broyden mixing:
rms(total) = 0.66612E+00 rms(broyden)= 0.66600E+00
rms(prec ) = 0.69387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3139
1.1226 1.5052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.03176094
-Hartree energ DENC = -18617.61808899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.57742130
PAW double counting = 17453.46805572 -17688.22252938
entropy T*S EENTRO = 0.00860650
eigenvalues EBANDS = -1837.19453960
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.62579632 eV
energy without entropy = -124.63440281 energy(sigma->0) = -124.62866515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) : 0.1999114E+00 (-0.1566510E+00)
number of electron 166.0000192 magnetization
augmentation part 53.6701326 magnetization
Broyden mixing:
rms(total) = 0.21370E+00 rms(broyden)= 0.21354E+00
rms(prec ) = 0.24046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3751
2.2359 0.9447 0.9447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.03176094
-Hartree energ DENC = -18612.26007446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.89194971
PAW double counting = 18774.20910426 -19015.03653799
entropy T*S EENTRO = 0.02259373
eigenvalues EBANDS = -1835.60819828
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.42588490 eV
energy without entropy = -124.44847863 energy(sigma->0) = -124.43341614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.1760096E-01 (-0.1016597E+00)
number of electron 166.0000191 magnetization
augmentation part 53.5197388 magnetization
Broyden mixing:
rms(total) = 0.15566E+00 rms(broyden)= 0.15507E+00
rms(prec ) = 0.19630E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1732
2.3149 0.9611 0.9611 0.4558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.03176094
-Hartree energ DENC = -18626.95906762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.48274135
PAW double counting = 19357.77996082 -19600.30624836
entropy T*S EENTRO = -0.00544552
eigenvalues EBANDS = -1819.79070466
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.44348586 eV
energy without entropy = -124.43804034 energy(sigma->0) = -124.44167069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.6512512E-01 (-0.1700830E-01)
number of electron 166.0000191 magnetization
augmentation part 53.5404316 magnetization
Broyden mixing:
rms(total) = 0.51863E-01 rms(broyden)= 0.51692E-01
rms(prec ) = 0.69123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
2.3450 1.0017 0.9951 0.9951 0.4990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.03176094
-Hartree energ DENC = -18627.71243406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.53111055
PAW double counting = 19407.41281140 -19650.35084963
entropy T*S EENTRO = 0.00484599
eigenvalues EBANDS = -1818.61912312
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.37836074 eV
energy without entropy = -124.38320673 energy(sigma->0) = -124.37997607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.3484458E-02 (-0.2989434E-02)
number of electron 166.0000190 magnetization
augmentation part 53.5635768 magnetization
Broyden mixing:
rms(total) = 0.54349E-01 rms(broyden)= 0.53978E-01
rms(prec ) = 0.72714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1441
2.4029 1.3686 0.9818 0.9818 0.5648 0.5648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.03176094
-Hartree energ DENC = -18630.89234054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.60781781
PAW double counting = 19429.25831240 -19672.59329230
entropy T*S EENTRO = 0.01999623
eigenvalues EBANDS = -1815.13761693
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.38184520 eV
energy without entropy = -124.40184144 energy(sigma->0) = -124.38851061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) : 0.2151131E-02 (-0.1626185E-02)
number of electron 166.0000191 magnetization
augmentation part 53.5387729 magnetization
Broyden mixing:
rms(total) = 0.20757E-01 rms(broyden)= 0.20543E-01
rms(prec ) = 0.26890E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1576
2.4130 1.9517 0.9008 0.9008 0.8652 0.5359 0.5359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.03176094
-Hartree energ DENC = -18633.95433923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.63630983
PAW double counting = 19442.92656289 -19686.44861923
entropy T*S EENTRO = 0.00835299
eigenvalues EBANDS = -1811.90323945
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.37969407 eV
energy without entropy = -124.38804706 energy(sigma->0) = -124.38247840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.1431098E-02 (-0.6363778E-03)
number of electron 166.0000190 magnetization
augmentation part 53.5474567 magnetization
Broyden mixing:
rms(total) = 0.23147E-01 rms(broyden)= 0.23062E-01
rms(prec ) = 0.32999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1594
2.3836 2.3637 0.9859 0.9859 0.8786 0.6628 0.5072 0.5072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.03176094
-Hartree energ DENC = -18636.31836656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.65635708
PAW double counting = 19436.71252284 -19680.38758337
entropy T*S EENTRO = 0.01381513
eigenvalues EBANDS = -1809.41314842
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.38112517 eV
energy without entropy = -124.39494030 energy(sigma->0) = -124.38573021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) : 0.3712237E-05 (-0.2293164E-03)
number of electron 166.0000191 magnetization
augmentation part 53.5459824 magnetization
Broyden mixing:
rms(total) = 0.83509E-02 rms(broyden)= 0.83091E-02
rms(prec ) = 0.13623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1305
2.4620 2.3191 1.0394 1.0394 0.9173 0.6988 0.6988 0.4999 0.4999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.03176094
-Hartree energ DENC = -18638.40402533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.65065882
PAW double counting = 19430.68967700 -19674.42855638
entropy T*S EENTRO = 0.01132382
eigenvalues EBANDS = -1807.25547752
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.38112146 eV
energy without entropy = -124.39244528 energy(sigma->0) = -124.38489606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.5158765E-03 (-0.4366743E-04)
number of electron 166.0000191 magnetization
augmentation part 53.5453285 magnetization
Broyden mixing:
rms(total) = 0.47559E-02 rms(broyden)= 0.47325E-02
rms(prec ) = 0.82585E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2155
2.5258 2.5258 1.7688 0.9923 0.9923 0.8877 0.8877 0.5027 0.5027 0.5695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.03176094
-Hartree energ DENC = -18639.75332493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.65391657
PAW double counting = 19427.82562523 -19671.55214576
entropy T*S EENTRO = 0.01032109
eigenvalues EBANDS = -1805.92130768
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.38163733 eV
energy without entropy = -124.39195843 energy(sigma->0) = -124.38507770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) :-0.1050894E-02 (-0.4610096E-04)
number of electron 166.0000191 magnetization
augmentation part 53.5437172 magnetization
Broyden mixing:
rms(total) = 0.29796E-02 rms(broyden)= 0.29482E-02
rms(prec ) = 0.45705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
3.3150 2.4553 1.9172 0.9839 0.9839 0.9238 0.9238 0.8888 0.5047 0.5047
0.5816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.03176094
-Hartree energ DENC = -18642.47792449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.67307751
PAW double counting = 19421.03713477 -19664.71069062
entropy T*S EENTRO = 0.00965489
eigenvalues EBANDS = -1803.26921842
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.38268823 eV
energy without entropy = -124.39234312 energy(sigma->0) = -124.38590653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.4432241E-03 (-0.1092468E-04)
number of electron 166.0000191 magnetization
augmentation part 53.5437304 magnetization
Broyden mixing:
rms(total) = 0.21306E-02 rms(broyden)= 0.21296E-02
rms(prec ) = 0.29253E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3191
3.6993 2.4260 1.7055 1.7055 1.0146 1.0146 0.8989 0.8989 0.8764 0.5040
0.5040 0.5815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.03176094
-Hartree energ DENC = -18643.75038103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.68152866
PAW double counting = 19419.85136641 -19663.51230384
entropy T*S EENTRO = 0.00975291
eigenvalues EBANDS = -1802.01837268
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.38313145 eV
energy without entropy = -124.39288436 energy(sigma->0) = -124.38638242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.2333820E-03 (-0.4566884E-05)
number of electron 166.0000191 magnetization
augmentation part 53.5442274 magnetization
Broyden mixing:
rms(total) = 0.10520E-02 rms(broyden)= 0.10492E-02
rms(prec ) = 0.13627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4298
4.7688 2.4888 2.3886 1.6200 0.9455 0.9455 1.0633 0.9754 0.9754 0.8254
0.5041 0.5041 0.5823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.03176094
-Hartree energ DENC = -18644.41668277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.68451089
PAW double counting = 19420.89390071 -19664.54487526
entropy T*S EENTRO = 0.00993427
eigenvalues EBANDS = -1801.36543082
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.38336483 eV
energy without entropy = -124.39329911 energy(sigma->0) = -124.38667626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1078571E-03 (-0.2107201E-05)
number of electron 166.0000191 magnetization
augmentation part 53.5443885 magnetization
Broyden mixing:
rms(total) = 0.49137E-03 rms(broyden)= 0.49089E-03
rms(prec ) = 0.60005E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4915
5.5750 2.7673 2.4415 1.4715 1.4715 0.9690 0.9690 0.9687 0.9687 0.8439
0.8439 0.5041 0.5041 0.5835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.03176094
-Hartree energ DENC = -18644.83414904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.68636905
PAW double counting = 19421.75984551 -19665.39701333
entropy T*S EENTRO = 0.00993209
eigenvalues EBANDS = -1800.96373510
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.38347269 eV
energy without entropy = -124.39340478 energy(sigma->0) = -124.38678339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1966407E-04 (-0.5729378E-06)
number of electron 166.0000191 magnetization
augmentation part 53.5442577 magnetization
Broyden mixing:
rms(total) = 0.27730E-03 rms(broyden)= 0.27692E-03
rms(prec ) = 0.32963E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5320
6.0475 2.8416 2.4285 1.7456 1.3648 1.3648 0.9797 0.9797 1.0044 1.0044
0.8140 0.8140 0.5041 0.5041 0.5829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.03176094
-Hartree energ DENC = -18644.94466883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.68744938
PAW double counting = 19422.21457927 -19665.84798796
entropy T*S EENTRO = 0.00993836
eigenvalues EBANDS = -1800.85808071
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.38349235 eV
energy without entropy = -124.39343072 energy(sigma->0) = -124.38680514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4380843E-05 (-0.1845875E-06)
number of electron 166.0000191 magnetization
augmentation part 53.5442577 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.03176094
-Hartree energ DENC = -18644.97103302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.68717570
PAW double counting = 19422.34880184 -19665.98472080
entropy T*S EENTRO = 0.00996684
eigenvalues EBANDS = -1800.82896542
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.38349674 eV
energy without entropy = -124.39346357 energy(sigma->0) = -124.38681901
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201
(the norm of the test charge is 1.0000)
1-104.9611 2-105.2408 3-104.8427 4-105.5176 5-105.9390
6-105.7178 7 -73.7585 8 -72.2691 9 -72.8848 10 -72.7780
11 -73.2175 12 -73.6507 13 -74.1966 14 -73.7028 15 -73.1641
16 -74.1715 17 -74.1917 18 -73.5814 19 -73.9810 20 -34.2745
21 -38.3465 22 -35.7737 23 -37.4355
E-fermi : 0.9111 XC(G=0): -7.6291 alpha+bet : -7.8883
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0232 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 318.36064 318.36064 318.36064
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Hartree 15248.84790 15189.06979-11792.92031 121.78776 45.04424 17.50770
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Total -13.8661948 -9.7927883 -9.1984504 0.0937239 -3.2888374 3.8090662
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VOLUME and BASIS-vectors are now :
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0.640E+01 0.108E+02 0.129E+04 -.493E+01 -.925E+01 -.128E+04 -.166E+01 -.169E+01 -.206E+01 0.116E-03 0.418E-04 -.512E-02
-.153E+02 -.186E+02 0.226E+04 0.156E+02 0.188E+02 -.226E+04 -.330E+00 -.267E+00 -.471E+01 0.473E-05 0.614E-04 -.145E-02
0.720E+01 0.216E+02 -.149E+01 -.105E+02 -.248E+02 0.109E+01 0.395E+01 0.384E+01 0.215E+01 -.575E-04 0.422E-04 -.911E-02
-.521E+02 -.559E+02 -.516E+03 0.550E+02 0.600E+02 0.518E+03 -.267E+01 -.390E+01 -.164E+01 0.159E-04 0.308E-04 0.118E-02
0.489E+02 -.290E+02 0.559E+02 -.587E+02 0.350E+02 -.705E+02 0.103E+02 -.637E+01 0.150E+02 -.161E-03 -.170E-04 0.275E-03
0.652E+02 -.661E+02 -.105E+04 -.771E+02 0.779E+02 0.106E+04 0.120E+02 -.119E+02 -.176E+02 -.937E-04 0.483E-04 0.246E-02
-.742E+02 0.717E+02 -.102E+04 0.868E+02 -.847E+02 0.104E+04 -.123E+02 0.129E+02 -.158E+02 0.622E-04 -.154E-03 0.235E-02
0.118E+02 0.403E+02 0.353E+02 -.240E+02 -.445E+02 -.302E+02 0.137E+02 0.341E+01 -.612E+01 -.253E-03 0.278E-03 0.552E-03
0.394E+02 0.492E+02 -.440E+03 -.414E+02 -.500E+02 0.435E+03 0.262E+01 0.106E+01 0.410E+01 0.115E-03 0.481E-05 0.107E-02
-.500E+02 0.546E+02 0.457E+03 0.513E+02 -.583E+02 -.455E+03 -.130E+01 0.380E+01 -.241E+01 0.127E-04 -.274E-04 -.223E-02
0.598E+02 0.604E+02 0.106E+04 -.703E+02 -.710E+02 -.108E+04 0.104E+02 0.106E+02 0.193E+02 0.628E-04 0.506E-04 -.572E-03
0.694E+02 0.667E+02 -.830E+02 -.806E+02 -.776E+02 0.976E+02 0.112E+02 0.109E+02 -.146E+02 0.255E-03 0.112E-03 -.338E-02
0.580E+02 -.477E+02 0.448E+03 -.620E+02 0.486E+02 -.445E+03 0.407E+01 -.835E+00 -.302E+01 -.292E-04 0.227E-04 -.226E-02
-.350E+02 -.456E+02 0.453E+02 0.226E+02 0.410E+02 -.689E+02 0.123E+02 0.465E+01 0.227E+02 -.344E-03 -.281E-03 -.332E-02
-.598E+02 -.598E+02 0.103E+04 0.711E+02 0.713E+02 -.105E+04 -.112E+02 -.114E+02 0.172E+02 -.101E-04 -.467E-05 -.556E-03
0.140E+02 0.199E+02 -.888E+02 -.309E+02 -.357E+02 0.101E+03 0.182E+02 0.169E+02 -.129E+02 0.278E-04 0.266E-03 -.134E-02
-.217E+02 -.165E+02 0.414E+02 0.220E+02 0.170E+02 -.425E+02 -.127E+01 -.450E+00 0.124E+01 -.465E-05 -.409E-04 -.766E-04
-.393E+02 -.274E+02 -.722E+02 0.438E+02 0.304E+02 0.791E+02 -.418E+01 -.288E+01 -.655E+01 -.103E-04 -.300E-04 -.401E-03
-.213E+02 0.123E+02 0.430E+02 0.219E+02 -.121E+02 -.436E+02 -.290E+01 0.717E+00 0.290E+01 0.361E-04 0.522E-04 -.594E-04
-.439E+02 -.422E+02 0.282E+01 0.455E+02 0.437E+02 -.328E+01 -.380E+01 -.356E+01 -.307E+00 0.133E-04 0.441E-05 -.178E-03
-----------------------------------------------------------------------------------------------
-.535E+02 -.211E+02 -.897E+01 -.711E-14 0.568E-13 0.770E-12 0.535E+02 0.212E+02 0.905E+01 0.895E-03 0.464E-03 -.176E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.20332 3.18626 6.65968 0.357090 0.501909 -1.535405
3.05292 3.05104 9.73332 -0.124599 -0.034665 0.386010
0.78084 0.67146 8.30765 0.007380 -0.333019 -0.224921
3.98131 4.18411 0.63463 -0.191417 -0.185447 0.385765
1.56224 1.77583 17.68999 -0.023384 0.011166 0.346046
1.41568 1.59358 2.43781 0.599535 0.631748 1.738688
4.04069 4.02965 8.27250 0.205247 0.175200 0.119047
1.61158 4.45076 6.60795 0.436172 -0.354290 0.467822
1.69734 4.45291 10.01267 0.094806 -0.111491 0.092773
4.44355 1.69848 9.99642 0.294625 -0.206144 -0.104351
4.59330 1.54980 6.51660 1.574318 -0.720867 -0.998686
2.16730 2.11787 8.14517 0.530265 0.240883 -0.068150
2.43993 0.75590 0.87422 0.045794 0.030631 -0.572174
0.19006 0.39261 17.35611 -0.021186 -0.024314 -0.063188
0.01258 0.21783 2.42833 0.023547 0.048156 0.046049
0.54290 2.63318 0.88811 0.049800 0.036624 -0.543267
2.87630 3.12573 2.30800 -0.067073 0.002357 -0.892957
2.93397 3.14719 17.41934 0.132540 0.120144 -0.063829
1.75309 1.99523 4.48665 1.346194 1.088348 -0.572263
4.15414 3.59309 5.15571 -0.928618 0.021212 0.153153
3.35515 3.44459 3.08989 0.268922 0.186280 0.371051
0.66396 1.40301 5.70834 -2.321714 0.933271 2.308194
2.54552 2.72958 4.56797 -2.288244 -2.057693 -0.775407
-----------------------------------------------------------------------------------
total drift: 0.004858 0.020975 0.066343
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -124.3834967353 eV
energy without entropy= -124.3934635714 energy(sigma->0) = -124.38681901
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 17.1 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.857 0.889 10.119 11.865
2 0.887 0.903 10.120 11.910
3 0.781 0.818 10.156 11.755
4 0.783 0.819 10.156 11.757
5 0.890 0.879 10.109 11.878
6 0.822 0.854 10.149 11.825
7 1.257 2.891 0.004 4.152
8 1.275 2.775 0.003 4.053
9 1.277 2.760 0.004 4.041
10 1.277 2.752 0.003 4.032
11 1.253 2.833 0.004 4.091
12 1.260 2.864 0.003 4.128
13 1.260 2.869 0.004 4.132
14 1.279 2.759 0.004 4.042
15 1.271 2.796 0.004 4.070
16 1.260 2.866 0.003 4.129
17 1.252 2.905 0.008 4.165
18 1.277 2.762 0.003 4.042
19 1.265 2.804 0.006 4.074
20 0.128 0.000 0.000 0.128
21 0.154 0.006 0.000 0.160
22 0.107 0.003 0.000 0.110
23 0.130 0.004 0.000 0.134
--------------------------------------------------
tot 22.00 41.81 60.86 124.67
total amount of memory used by VASP MPI-rank0 87188. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3237. kBytes
fftplans : 7234. kBytes
grid : 15464. kBytes
one-center: 357. kBytes
wavefun : 30896. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 78.703
User time (sec): 63.734
System time (sec): 14.969
Elapsed time (sec): 78.766
Maximum memory used (kb): 553784.
Average memory used (kb): N/A
Minor page faults: 194760
Major page faults: 0
Voluntary context switches: 1043