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 2023.05.13 23:52:12
running on 6 total cores
distrk: each k-point on 6 cores, 1 groups
distr: one band on NCORE= 1 cores, 6 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 = 240
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 = 6
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
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 0.390 0.225 0.931- 20 1.29 9 1.90
2 0.332 0.507 0.165- 21 1.84 14 1.98 12 2.23 4 3.17 4 3.29
3 0.890 0.845 0.805- 9 2.14 19 2.44
4 0.794 0.989 0.160- 14 1.71 2 3.17 2 3.29
5 0.148 0.597 0.401- 18 1.56 11 2.19 12 2.46 6 2.72
6 0.255 0.601 0.546- 18 1.84 5 2.72
7 0.459 0.181 0.453- 18 1.35 10 1.53
8 0.344 0.446 0.703-
9 0.601 0.156 0.845- 1 1.90 3 2.14
10 0.632 0.920 0.432- 7 1.53
11 0.278 0.183 0.360- 5 2.19
12 0.123 0.637 0.268- 2 2.23 5 2.46
13 0.702 0.985 0.627- 19 1.08 16 1.56
14 0.570 0.793 0.213- 4 1.71 2 1.98
15 0.828 0.704 0.022-
16 0.539 0.093 0.696- 19 1.02 13 1.56
17 0.018 0.261 0.716-
18 0.285 0.404 0.460- 7 1.35 5 1.56 6 1.84
19 0.694 0.948 0.686- 16 1.02 13 1.08 3 2.44
20 0.425 0.956 0.929- 1 1.29
21 0.368 0.239 0.237- 2 1.84
22 0.446 0.450 0.821-
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)
0.390096020 0.225474170 0.930822350
0.331787480 0.506618380 0.164730560
0.889923450 0.845284000 0.805286500
0.794401460 0.988777490 0.160319300
0.147620340 0.597290340 0.401018590
0.255198550 0.601208190 0.546329010
0.459490730 0.180762680 0.453452800
0.344265020 0.446329300 0.702884190
0.600928390 0.156401910 0.844932040
0.632483900 0.919814210 0.432176910
0.277788880 0.182905820 0.360027550
0.122529250 0.637336310 0.267847650
0.702278500 0.985111540 0.627461750
0.570025540 0.793495140 0.213303160
0.827612150 0.703750790 0.021940910
0.539106760 0.092509350 0.695913080
0.017844970 0.260899000 0.715951240
0.284566440 0.404044610 0.460246000
0.693800270 0.947579500 0.685608420
0.425377900 0.955505620 0.928527910
0.367587900 0.238991010 0.237076180
0.445981970 0.450199320 0.820939880
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
----------------------------------------------------------------------------------------
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= 102
number of dos NEDOS = 301 number of ions NIONS = 22
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 14 2
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 = 240; 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 = 170.0000 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. = 18.74 126.47
Fermi-wavevector in a.u.,A,eV,Ry = 1.218468 2.302571 20.200095 1.484665
Thomas-Fermi vector in A = 2.353754
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)
0.39009602 0.22547417 0.93082235
0.33178748 0.50661838 0.16473056
0.88992345 0.84528400 0.80528650
0.79440146 0.98877749 0.16031930
0.14762034 0.59729034 0.40101859
0.25519855 0.60120819 0.54632901
0.45949073 0.18076268 0.45345280
0.34426502 0.44632930 0.70288419
0.60092839 0.15640191 0.84493204
0.63248390 0.91981421 0.43217691
0.27778888 0.18290582 0.36002755
0.12252925 0.63733631 0.26784765
0.70227850 0.98511154 0.62746175
0.57002554 0.79349514 0.21330316
0.82761215 0.70375079 0.02194091
0.53910676 0.09250935 0.69591308
0.01784497 0.26089900 0.71595124
0.28456644 0.40404461 0.46024600
0.69380027 0.94757950 0.68560842
0.42537790 0.95550562 0.92852791
0.36758790 0.23899101 0.23707618
0.44598197 0.45019932 0.82093988
position of ions in cartesian coordinates (Angst):
1.84799017 1.06813202 17.10177564
1.57176688 2.39998805 3.02655504
4.21580766 4.00433853 14.79533560
3.76329420 4.68410594 2.94550802
0.69931741 2.82952561 7.36781831
1.20894443 2.84808552 10.03757178
2.17673165 0.85632162 8.33117947
1.63087635 2.11438240 12.91392253
2.84676003 0.74091808 15.52373359
2.99624700 4.35740826 7.94028264
1.31596093 0.86647425 6.61469977
0.58045414 3.01923418 4.92110059
3.32688287 4.66673935 11.52820414
2.70036489 3.75900072 3.91896777
3.92062221 3.33385750 0.40311507
2.55389428 0.43824177 12.78584400
0.08453644 1.23594901 13.15400030
1.34806806 1.91406841 8.45598930
3.28671921 4.48893994 12.59651895
2.01512996 4.52648811 17.05962044
1.74136313 1.13216494 4.35574376
2.11273701 2.13271573 15.08293139
--------------------------------------------------------------------------------------------------------
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 53162. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3218. kBytes
fftplans : 2549. kBytes
grid : 6543. kBytes
one-center: 342. kBytes
wavefun : 10510. 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 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1355
Maximum index for augmentation-charges 925 (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 : 1134
total energy-change (2. order) : 0.2287892E+04 (-0.6843258E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8995.89039651
-Hartree energ DENC = -7331.29809752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.91072383
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00828708
eigenvalues EBANDS = 360.92310464
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2287.89214464 eV
energy without entropy = 2287.90043173 energy(sigma->0) = 2287.89490700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1906822E+04 (-0.1831990E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8995.89039651
-Hartree energ DENC = -7331.29809752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.91072383
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00061698
eigenvalues EBANDS = -1545.90775760
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 381.07018647 eV
energy without entropy = 381.06956949 energy(sigma->0) = 381.06998081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) :-0.4249508E+03 (-0.4061038E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8995.89039651
-Hartree energ DENC = -7331.29809752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.91072383
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00716602
eigenvalues EBANDS = -1970.85075908
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.88059801 eV
energy without entropy = -43.87343199 energy(sigma->0) = -43.87820934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.3846747E+02 (-0.3710939E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8995.89039651
-Hartree energ DENC = -7331.29809752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.91072383
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02605391
eigenvalues EBANDS = -2009.29934475
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -82.34807157 eV
energy without entropy = -82.32201766 energy(sigma->0) = -82.33938693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) :-0.1401987E+01 (-0.1396828E+01)
number of electron 169.9999840 magnetization
augmentation part 55.0896842 magnetization
Broyden mixing:
rms(total) = 0.33431E+01 rms(broyden)= 0.33352E+01
rms(prec ) = 0.37248E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8995.89039651
-Hartree energ DENC = -7331.29809752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.91072383
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02390045
eigenvalues EBANDS = -2010.70348561
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.75005896 eV
energy without entropy = -83.72615852 energy(sigma->0) = -83.74209215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1590
total energy-change (2. order) : 0.1469924E+02 (-0.1117007E+02)
number of electron 169.9999836 magnetization
augmentation part 51.8122827 magnetization
Broyden mixing:
rms(total) = 0.33859E+01 rms(broyden)= 0.33818E+01
rms(prec ) = 0.42926E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5023
0.5023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8995.89039651
-Hartree energ DENC = -7511.30428492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.03175249
PAW double counting = 16744.58889807 -16992.81944755
entropy T*S EENTRO = -0.00394900
eigenvalues EBANDS = -1829.49388476
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.05081509 eV
energy without entropy = -69.04686609 energy(sigma->0) = -69.04949875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.3047394E+01 (-0.1508837E+02)
number of electron 169.9999888 magnetization
augmentation part 51.4500424 magnetization
Broyden mixing:
rms(total) = 0.24140E+01 rms(broyden)= 0.24080E+01
rms(prec ) = 0.35629E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4997
0.6970 0.3024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8995.89039651
-Hartree energ DENC = -7518.69456270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.08459508
PAW double counting = 17579.91684678 -17834.95825259
entropy T*S EENTRO = -0.00451664
eigenvalues EBANDS = -1816.39241926
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.09820874 eV
energy without entropy = -72.09369210 energy(sigma->0) = -72.09670320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) : 0.9018519E+01 (-0.3601019E+01)
number of electron 169.9999868 magnetization
augmentation part 52.3468777 magnetization
Broyden mixing:
rms(total) = 0.22136E+01 rms(broyden)= 0.22070E+01
rms(prec ) = 0.26695E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4234
0.7352 0.2996 0.2354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8995.89039651
-Hartree energ DENC = -7462.96987891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 742.94115838
PAW double counting = 18345.57212379 -18607.46552860
entropy T*S EENTRO = -0.01669161
eigenvalues EBANDS = -1854.09097309
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.07968945 eV
energy without entropy = -63.06299784 energy(sigma->0) = -63.07412558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1578
total energy-change (2. order) : 0.4172004E+01 (-0.2720940E+01)
number of electron 169.9999865 magnetization
augmentation part 52.4407231 magnetization
Broyden mixing:
rms(total) = 0.13070E+01 rms(broyden)= 0.13027E+01
rms(prec ) = 0.17054E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4643
0.8942 0.3752 0.3752 0.2125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8995.89039651
-Hartree energ DENC = -7462.22526810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.03809452
PAW double counting = 18675.49665671 -18939.25089808
entropy T*S EENTRO = 0.00190677
eigenvalues EBANDS = -1848.91827767
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90768527 eV
energy without entropy = -58.90959204 energy(sigma->0) = -58.90832086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) : 0.1038163E+01 (-0.8538281E+00)
number of electron 169.9999869 magnetization
augmentation part 52.4040757 magnetization
Broyden mixing:
rms(total) = 0.10021E+01 rms(broyden)= 0.99917E+00
rms(prec ) = 0.13937E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5290
1.3045 0.4398 0.4398 0.2305 0.2305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8995.89039651
-Hartree energ DENC = -7460.07960386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.31038998
PAW double counting = 19088.61795376 -19353.87087912
entropy T*S EENTRO = 0.00859074
eigenvalues EBANDS = -1848.80607447
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.86952238 eV
energy without entropy = -57.87811312 energy(sigma->0) = -57.87238596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) : 0.1046479E+00 (-0.5525566E+00)
number of electron 169.9999860 magnetization
augmentation part 52.1395859 magnetization
Broyden mixing:
rms(total) = 0.17868E+01 rms(broyden)= 0.17820E+01
rms(prec ) = 0.23353E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5340
1.5324 0.6535 0.3290 0.3290 0.1799 0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8995.89039651
-Hartree energ DENC = -7460.88554002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.79292644
PAW double counting = 19753.57207722 -20022.06323167
entropy T*S EENTRO = -0.06239210
eigenvalues EBANDS = -1845.06881489
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.76487444 eV
energy without entropy = -57.70248234 energy(sigma->0) = -57.74407708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.1129030E+01 (-0.5366231E+00)
number of electron 169.9999871 magnetization
augmentation part 52.2709158 magnetization
Broyden mixing:
rms(total) = 0.66740E+00 rms(broyden)= 0.65864E+00
rms(prec ) = 0.84439E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5668
1.8563 0.7579 0.3640 0.3640 0.2595 0.2088 0.1572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8995.89039651
-Hartree energ DENC = -7458.12784756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.68764944
PAW double counting = 20169.92626860 -20441.17105251
entropy T*S EENTRO = 0.04345905
eigenvalues EBANDS = -1843.94442230
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.63584469 eV
energy without entropy = -56.67930374 energy(sigma->0) = -56.65033104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1740
total energy-change (2. order) : 0.1935329E+00 (-0.2219264E+00)
number of electron 169.9999859 magnetization
augmentation part 52.2612723 magnetization
Broyden mixing:
rms(total) = 0.47806E+00 rms(broyden)= 0.47607E+00
rms(prec ) = 0.59506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5800
1.9932 0.9291 0.3751 0.3751 0.3601 0.2531 0.2037 0.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8995.89039651
-Hartree energ DENC = -7455.96451542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.60465534
PAW double counting = 20501.49413725 -20774.76558244
entropy T*S EENTRO = -0.00040940
eigenvalues EBANDS = -1843.76069767
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.44231175 eV
energy without entropy = -56.44190235 energy(sigma->0) = -56.44217528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.1550572E+00 (-0.1177040E+00)
number of electron 169.9999866 magnetization
augmentation part 52.3064269 magnetization
Broyden mixing:
rms(total) = 0.33316E+00 rms(broyden)= 0.33143E+00
rms(prec ) = 0.46102E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6343
2.2398 0.8698 0.8698 0.4390 0.3514 0.3514 0.2201 0.2201 0.1468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8995.89039651
-Hartree energ DENC = -7453.15150737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.40360585
PAW double counting = 20703.03436717 -20977.50828511
entropy T*S EENTRO = -0.00394167
eigenvalues EBANDS = -1845.01159403
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.28725457 eV
energy without entropy = -56.28331290 energy(sigma->0) = -56.28594068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) : 0.2589472E-01 (-0.2466909E-01)
number of electron 169.9999866 magnetization
augmentation part 52.2483389 magnetization
Broyden mixing:
rms(total) = 0.34767E+00 rms(broyden)= 0.34717E+00
rms(prec ) = 0.43601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6218
2.2771 0.8775 0.8775 0.5269 0.3592 0.3592 0.3551 0.2190 0.2190 0.1471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8995.89039651
-Hartree energ DENC = -7452.76817385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.41440405
PAW double counting = 20855.83196744 -21131.31405987
entropy T*S EENTRO = -0.02194255
eigenvalues EBANDS = -1844.35365565
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.26135985 eV
energy without entropy = -56.23941730 energy(sigma->0) = -56.25404567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.7301938E-01 (-0.1095632E-01)
number of electron 169.9999864 magnetization
augmentation part 52.2100640 magnetization
Broyden mixing:
rms(total) = 0.11425E+00 rms(broyden)= 0.11331E+00
rms(prec ) = 0.13634E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6414
2.2722 1.1492 0.8225 0.8225 0.3646 0.3646 0.3395 0.3395 0.2169 0.2169
0.1470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8995.89039651
-Hartree energ DENC = -7453.58137084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.47402598
PAW double counting = 20869.14561318 -21144.69205071
entropy T*S EENTRO = -0.00826689
eigenvalues EBANDS = -1843.47639178
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.18834048 eV
energy without entropy = -56.18007359 energy(sigma->0) = -56.18558485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) : 0.1985023E-02 (-0.3657420E-02)
number of electron 169.9999865 magnetization
augmentation part 52.2094870 magnetization
Broyden mixing:
rms(total) = 0.60426E-01 rms(broyden)= 0.59860E-01
rms(prec ) = 0.75769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6438
2.2721 1.3059 0.8907 0.7679 0.4947 0.3645 0.3645 0.3419 0.3419 0.2174
0.2174 0.1470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8995.89039651
-Hartree energ DENC = -7452.71972851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.42459223
PAW double counting = 20865.99291206 -21141.72829052
entropy T*S EENTRO = -0.00377469
eigenvalues EBANDS = -1844.10216660
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.18635545 eV
energy without entropy = -56.18258076 energy(sigma->0) = -56.18509722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1434
total energy-change (2. order) :-0.1286885E-02 (-0.1448043E-02)
number of electron 169.9999864 magnetization
augmentation part 52.2057492 magnetization
Broyden mixing:
rms(total) = 0.55457E-01 rms(broyden)= 0.55200E-01
rms(prec ) = 0.65729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6901
2.2478 1.7947 0.9211 0.7818 0.7818 0.4926 0.3620 0.3620 0.3558 0.1470
0.2169 0.2169 0.2911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8995.89039651
-Hartree energ DENC = -7452.30685843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.40228990
PAW double counting = 20860.72721384 -21136.62686549
entropy T*S EENTRO = -0.00464131
eigenvalues EBANDS = -1844.32888144
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.18764234 eV
energy without entropy = -56.18300103 energy(sigma->0) = -56.18609524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1338
total energy-change (2. order) :-0.5489029E-03 (-0.7169010E-03)
number of electron 169.9999864 magnetization
augmentation part 52.2084443 magnetization
Broyden mixing:
rms(total) = 0.31177E-01 rms(broyden)= 0.30995E-01
rms(prec ) = 0.40454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7181
2.2947 2.0306 1.1488 0.8310 0.8310 0.5576 0.3614 0.3614 0.4355 0.1470
0.2169 0.2169 0.3316 0.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8995.89039651
-Hartree energ DENC = -7451.76512593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.36908191
PAW double counting = 20851.40950585 -21127.46844385
entropy T*S EENTRO = -0.00720962
eigenvalues EBANDS = -1844.67610019
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.18819124 eV
energy without entropy = -56.18098162 energy(sigma->0) = -56.18578803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1398
total energy-change (2. order) :-0.2140715E-03 (-0.3636338E-03)
number of electron 169.9999864 magnetization
augmentation part 52.2070288 magnetization
Broyden mixing:
rms(total) = 0.31740E-01 rms(broyden)= 0.31561E-01
rms(prec ) = 0.40538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7132
2.2873 2.1380 0.9868 0.9868 0.7691 0.7691 0.3617 0.3617 0.4323 0.4323
0.1470 0.2169 0.2169 0.2963 0.2963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8995.89039651
-Hartree energ DENC = -7451.64196319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.36809259
PAW double counting = 20847.25616140 -21123.42740895
entropy T*S EENTRO = -0.00148706
eigenvalues EBANDS = -1844.69190069
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.18840531 eV
energy without entropy = -56.18691825 energy(sigma->0) = -56.18790963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1290
total energy-change (2. order) : 0.1294750E-03 (-0.2706014E-03)
number of electron 169.9999865 magnetization
augmentation part 52.2097449 magnetization
Broyden mixing:
rms(total) = 0.26271E-01 rms(broyden)= 0.26135E-01
rms(prec ) = 0.33541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7435
2.3619 2.3619 1.1093 1.1093 0.8045 0.8045 0.6887 0.3626 0.3626 0.3843
0.3843 0.1470 0.2169 0.2169 0.2905 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8995.89039651
-Hartree energ DENC = -7451.61164314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.36003464
PAW double counting = 20846.51612879 -21122.72760564
entropy T*S EENTRO = -0.00686055
eigenvalues EBANDS = -1844.66843053
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.18827584 eV
energy without entropy = -56.18141529 energy(sigma->0) = -56.18598899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.1587968E-03 (-0.1129498E-03)
number of electron 169.9999864 magnetization
augmentation part 52.2057140 magnetization
Broyden mixing:
rms(total) = 0.93943E-02 rms(broyden)= 0.92772E-02
rms(prec ) = 0.11570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7605
2.3499 2.3499 1.3092 1.3092 0.8275 0.8275 0.6545 0.6545 0.3624 0.3624
0.3817 0.3817 0.1470 0.2169 0.2169 0.2884 0.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8995.89039651
-Hartree energ DENC = -7451.65093648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.36512252
PAW double counting = 20842.14753744 -21118.37996174
entropy T*S EENTRO = -0.00463823
eigenvalues EBANDS = -1844.61534114
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.18811704 eV
energy without entropy = -56.18347881 energy(sigma->0) = -56.18657096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) :-0.3445063E-04 (-0.8647619E-05)
number of electron 169.9999864 magnetization
augmentation part 52.2060944 magnetization
Broyden mixing:
rms(total) = 0.38191E-02 rms(broyden)= 0.38165E-02
rms(prec ) = 0.47578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8111
2.6858 2.4839 1.3780 1.3780 1.0717 0.8133 0.8133 0.6655 0.6655 0.3625
0.3625 0.3809 0.3809 0.1470 0.2169 0.2169 0.2890 0.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8995.89039651
-Hartree energ DENC = -7451.69288526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.36519822
PAW double counting = 20841.68057070 -21117.93230530
entropy T*S EENTRO = -0.00494256
eigenvalues EBANDS = -1844.55388787
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.18815149 eV
energy without entropy = -56.18320893 energy(sigma->0) = -56.18650397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.3201879E-04 (-0.3648948E-05)
number of electron 169.9999864 magnetization
augmentation part 52.2059243 magnetization
Broyden mixing:
rms(total) = 0.39600E-02 rms(broyden)= 0.39589E-02
rms(prec ) = 0.52120E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8243
2.8048 2.3525 1.7817 1.3104 1.0042 0.8502 0.8502 0.7232 0.7232 0.6154
0.3625 0.3625 0.3810 0.3810 0.1470 0.2169 0.2169 0.2890 0.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8995.89039651
-Hartree energ DENC = -7451.70327754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.36510837
PAW double counting = 20840.39017574 -21116.66050764
entropy T*S EENTRO = -0.00479889
eigenvalues EBANDS = -1844.52498413
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.18818351 eV
energy without entropy = -56.18338462 energy(sigma->0) = -56.18658388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------