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 20:30:30
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 0.417 0.535 0.328- 8 1.97 20 2.05 12 2.06 11 2.10 7 2.14 2 3.15
2 0.468 0.523 0.493- 10 1.97 9 1.98 12 2.03 7 2.03 1 3.15
3 0.972 0.009 0.422- 12 2.03 7 2.03 8 2.09 9 2.16 10 2.17 11 2.29
4 0.077 0.080 0.989- 13 2.04 16 2.04 15 2.11 14 2.14 18 2.17 17 2.20
5 0.569 0.573 0.919- 18 1.98 14 1.98 16 2.03 13 2.04 6 3.16
6 0.553 0.553 0.085- 15 2.00 19 2.05 13 2.08 16 2.09 17 2.13 5 3.16
7 0.648 0.732 0.411- 3 2.03 2 2.03 1 2.14
8 0.149 0.852 0.330- 1 1.97 3 2.09
9 0.173 0.809 0.512- 2 1.98 3 2.16
10 0.754 0.226 0.507- 2 1.97 3 2.17
11 0.762 0.256 0.333- 21 0.92 1 2.10 3 2.29
12 0.250 0.333 0.414- 3 2.03 2 2.03 1 2.06
13 0.764 0.372 0.000- 5 2.04 4 2.04 6 2.08
14 0.277 0.282 0.901- 5 1.98 4 2.14
15 0.254 0.255 0.082- 6 2.00 4 2.11
16 0.371 0.768 0.001- 5 2.03 4 2.04 6 2.09
17 0.871 0.870 0.079- 22 0.98 6 2.13 4 2.20
18 0.862 0.865 0.904- 5 1.98 4 2.17
19 0.607 0.588 0.192- 20 1.48 6 2.05
20 0.398 0.395 0.225- 19 1.48 1 2.05
21 0.783 0.166 0.290- 11 0.92
22 0.985 0.978 0.113- 17 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 3.9989674581
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.9441885700)
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 : 425.1403
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 18.944188570 0.000000000 0.000000000 0.052786637
length of vectors
4.737270000 4.737270000 18.944188570 0.211092042 0.211092042 0.052786637
position of ions in fractional coordinates (direct lattice)
0.417119490 0.535137820 0.327693400
0.468411480 0.522620450 0.493302890
0.971948450 0.009445580 0.422455430
0.077493070 0.080251430 0.989487460
0.568961660 0.572787670 0.918736800
0.552586580 0.552956620 0.085413520
0.648243370 0.732464710 0.411340120
0.148717590 0.852074460 0.329656940
0.173258310 0.809008280 0.511521720
0.753764820 0.226334080 0.507308480
0.762020870 0.255899730 0.332713600
0.249931090 0.333210910 0.414206230
0.763750190 0.371906550 0.000267730
0.276979810 0.281895080 0.901336500
0.254088140 0.255292370 0.081978100
0.371401740 0.768081680 0.000669960
0.871204220 0.870225660 0.079274550
0.861639390 0.864538150 0.904252850
0.606614560 0.587551580 0.192419050
0.398191230 0.394677310 0.225256780
0.782812660 0.165915020 0.289874360
0.984695020 0.977542390 0.113468750
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 0.052786637 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.052786637
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 = 55296
max r-space proj IRMAX = 1483 max aug-charges IRDMAX= 6007
dimension x,y,z NGX = 24 NGY = 24 NGZ = 96
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 192
support grid NGXF= 48 NGYF= 48 NGZF= 192
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.42 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.85 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 30.89*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 = 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. = 19.32 130.41
Fermi-wavevector in a.u.,A,eV,Ry = 1.206092 2.279183 19.791817 1.454658
Thomas-Fermi vector in A = 2.341769
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 : 425.14
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 18.944188570 0.000000000 0.000000000 0.052786637
length of vectors
4.737270000 4.737270000 18.944188570 0.211092042 0.211092042 0.052786637
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)
0.41711949 0.53513782 0.32769340
0.46841148 0.52262045 0.49330289
0.97194845 0.00944558 0.42245543
0.07749307 0.08025143 0.98948746
0.56896166 0.57278767 0.91873680
0.55258658 0.55295662 0.08541352
0.64824337 0.73246471 0.41134012
0.14871759 0.85207446 0.32965694
0.17325831 0.80900828 0.51152172
0.75376482 0.22633408 0.50730848
0.76202087 0.25589973 0.33271360
0.24993109 0.33321091 0.41420623
0.76375019 0.37190655 0.00026773
0.27697981 0.28189508 0.90133650
0.25408814 0.25529237 0.08197810
0.37140174 0.76808168 0.00066996
0.87120422 0.87022566 0.07927455
0.86163939 0.86453815 0.90425285
0.60661456 0.58755158 0.19241905
0.39819123 0.39467731 0.22525678
0.78281266 0.16591502 0.28987436
0.98469502 0.97754239 0.11346875
position of ions in cartesian coordinates (Angst):
1.97600765 2.53509234 6.20788556
2.21899165 2.47579418 9.34522297
4.60438223 0.04474626 8.00307533
0.36710560 0.38017269 18.74503703
2.69532500 2.71344985 17.40472319
2.61775183 2.61950481 1.61808983
3.07090387 3.46988310 7.79250480
0.70451538 4.03650678 6.24508323
0.82077139 3.83249065 9.69036392
3.57078747 1.07220565 9.61054751
3.60989861 1.21226611 6.30298918
1.18399105 1.57851005 7.84680093
3.61809086 1.76182174 0.00507193
1.31212814 1.33541311 17.07508862
1.20368412 1.20938889 1.55300859
1.75943032 3.63861030 0.01269185
4.12712962 4.12249391 1.50179202
4.08181843 4.09555064 17.13033651
2.87369696 2.78339047 3.64522277
1.88633937 1.86969298 4.26730692
3.70839493 0.78598425 5.49143454
4.66476618 4.63088224 2.14957340
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7781
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7706
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7706
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7715
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7715
maximum and minimum number of plane-waves per node : 7781 7706
maximum number of plane-waves: 7781
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 30
IXMIN= -8 IYMIN= -8 IZMIN= -30
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 126 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 90557. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3327. kBytes
fftplans : 7713. kBytes
grid : 16487. kBytes
one-center: 342. kBytes
wavefun : 32688. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 61
(NGX = 48 NGY = 48 NGZ =192)
gives a total of 13725 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 1399
Maximum index for augmentation-charges 2830 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.236
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.2527763E+04 (-0.6513012E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2689.89122776
-Hartree energ DENC = -18991.64035204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.97339148
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01550860
eigenvalues EBANDS = 584.36118848
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2527.76325728 eV
energy without entropy = 2527.77876588 energy(sigma->0) = 2527.76842681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1156
total energy-change (2. order) :-0.2143519E+04 (-0.2064547E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2689.89122776
-Hartree energ DENC = -18991.64035204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.97339148
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00826280
eigenvalues EBANDS = -1559.16468948
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 384.24462512 eV
energy without entropy = 384.25288792 energy(sigma->0) = 384.24737939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1138
total energy-change (2. order) :-0.4839061E+03 (-0.4690729E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2689.89122776
-Hartree energ DENC = -18991.64035204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.97339148
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00259209
eigenvalues EBANDS = -2043.08168854
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.66151905 eV
energy without entropy = -99.66411113 energy(sigma->0) = -99.66238308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.4442167E+02 (-0.4369008E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2689.89122776
-Hartree energ DENC = -18991.64035204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.97339148
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01286339
eigenvalues EBANDS = -2087.51362765
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.08318686 eV
energy without entropy = -144.09605025 energy(sigma->0) = -144.08747466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1756774E+01 (-0.1745677E+01)
number of electron 170.0000227 magnetization
augmentation part 56.9423291 magnetization
Broyden mixing:
rms(total) = 0.28631E+01 rms(broyden)= 0.28594E+01
rms(prec ) = 0.31575E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2689.89122776
-Hartree energ DENC = -18991.64035204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.97339148
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01258529
eigenvalues EBANDS = -2089.27012393
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.83996124 eV
energy without entropy = -145.85254653 energy(sigma->0) = -145.84415633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.2289813E+02 (-0.8373143E+01)
number of electron 170.0000191 magnetization
augmentation part 54.1025810 magnetization
Broyden mixing:
rms(total) = 0.11107E+01 rms(broyden)= 0.11082E+01
rms(prec ) = 0.11506E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9162
0.9162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2689.89122776
-Hartree energ DENC = -19170.49478229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.85829897
PAW double counting = 16397.65201903 -16629.86171725
entropy T*S EENTRO = 0.01821121
eigenvalues EBANDS = -1917.78379588
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.94182843 eV
energy without entropy = -122.96003965 energy(sigma->0) = -122.94789884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.1949501E+00 (-0.1070989E+01)
number of electron 170.0000183 magnetization
augmentation part 54.0438067 magnetization
Broyden mixing:
rms(total) = 0.67175E+00 rms(broyden)= 0.67130E+00
rms(prec ) = 0.71508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2048
1.2048 1.2048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2689.89122776
-Hartree energ DENC = -19174.27275117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.41592247
PAW double counting = 17853.72805317 -18089.62761283
entropy T*S EENTRO = -0.02826689
eigenvalues EBANDS = -1910.02206108
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.13677858 eV
energy without entropy = -123.10851168 energy(sigma->0) = -123.12735628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.2146435E-01 (-0.2928939E+00)
number of electron 170.0000199 magnetization
augmentation part 54.2509265 magnetization
Broyden mixing:
rms(total) = 0.42560E+00 rms(broyden)= 0.42504E+00
rms(prec ) = 0.47322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1985
2.0088 1.0227 0.5639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2689.89122776
-Hartree energ DENC = -19157.29558828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.64371371
PAW double counting = 18893.19838974 -19134.35537459
entropy T*S EENTRO = 0.01671363
eigenvalues EBANDS = -1921.03603490
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.15824293 eV
energy without entropy = -123.17495656 energy(sigma->0) = -123.16381414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1442
total energy-change (2. order) : 0.2494494E+00 (-0.6263499E-01)
number of electron 170.0000196 magnetization
augmentation part 54.2535439 magnetization
Broyden mixing:
rms(total) = 0.17690E+00 rms(broyden)= 0.17678E+00
rms(prec ) = 0.20987E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2243
2.3790 0.8692 0.8692 0.7800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2689.89122776
-Hartree energ DENC = -19167.30073599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.88644111
PAW double counting = 19649.42951198 -19893.13566467
entropy T*S EENTRO = 0.02043998
eigenvalues EBANDS = -1908.47872369
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.90879352 eV
energy without entropy = -122.92923350 energy(sigma->0) = -122.91560684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.8364013E-01 (-0.2943954E-01)
number of electron 170.0000192 magnetization
augmentation part 54.1507835 magnetization
Broyden mixing:
rms(total) = 0.65209E-01 rms(broyden)= 0.64896E-01
rms(prec ) = 0.83083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1457
2.3604 0.8992 0.8992 0.9315 0.6385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2689.89122776
-Hartree energ DENC = -19181.71317505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.44211762
PAW double counting = 19903.76306276 -20147.82346303
entropy T*S EENTRO = 0.00976326
eigenvalues EBANDS = -1894.17339671
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.82515339 eV
energy without entropy = -122.83491665 energy(sigma->0) = -122.82840781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1697245E-02 (-0.8323829E-02)
number of electron 170.0000191 magnetization
augmentation part 54.1181888 magnetization
Broyden mixing:
rms(total) = 0.51143E-01 rms(broyden)= 0.50950E-01
rms(prec ) = 0.59096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1632
2.3341 0.9620 0.9620 1.0475 1.0475 0.6264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2689.89122776
-Hartree energ DENC = -19185.41030120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.47733524
PAW double counting = 19890.49836551 -20134.64968094
entropy T*S EENTRO = -0.00360780
eigenvalues EBANDS = -1890.40889922
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.82685063 eV
energy without entropy = -122.82324283 energy(sigma->0) = -122.82564803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2472752E-02 (-0.1772617E-02)
number of electron 170.0000193 magnetization
augmentation part 54.1363799 magnetization
Broyden mixing:
rms(total) = 0.48235E-01 rms(broyden)= 0.48121E-01
rms(prec ) = 0.65242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2906
2.3860 2.3860 0.9098 0.9098 0.9478 0.9478 0.5474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2689.89122776
-Hartree energ DENC = -19187.58112167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.48316825
PAW double counting = 19862.84752288 -20107.17502766
entropy T*S EENTRO = 0.00925005
eigenvalues EBANDS = -1888.08305301
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.82932339 eV
energy without entropy = -122.83857343 energy(sigma->0) = -122.83240674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.8407753E-03 (-0.1726757E-02)
number of electron 170.0000190 magnetization
augmentation part 54.0920079 magnetization
Broyden mixing:
rms(total) = 0.51720E-01 rms(broyden)= 0.51118E-01
rms(prec ) = 0.66563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1318
2.2104 1.8926 0.9984 0.9984 0.8676 0.8676 0.7589 0.4601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2689.89122776
-Hartree energ DENC = -19195.11828800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.53089708
PAW double counting = 19822.16941034 -20066.77220758
entropy T*S EENTRO = -0.01859243
eigenvalues EBANDS = -1880.29132134
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.83016416 eV
energy without entropy = -122.81157173 energy(sigma->0) = -122.82396668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1422
total energy-change (2. order) : 0.3247939E-02 (-0.1012997E-02)
number of electron 170.0000192 magnetization
augmentation part 54.1233268 magnetization
Broyden mixing:
rms(total) = 0.18292E-01 rms(broyden)= 0.17868E-01
rms(prec ) = 0.23405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1521
2.2815 2.2815 1.0061 1.0061 0.9205 0.9205 0.8962 0.6458 0.4111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2689.89122776
-Hartree energ DENC = -19193.54814362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.50407339
PAW double counting = 19837.56340555 -20082.16822365
entropy T*S EENTRO = -0.00240539
eigenvalues EBANDS = -1881.84556028
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.82691622 eV
energy without entropy = -122.82451084 energy(sigma->0) = -122.82611443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.7564025E-03 (-0.2505807E-03)
number of electron 170.0000191 magnetization
augmentation part 54.1098264 magnetization
Broyden mixing:
rms(total) = 0.15924E-01 rms(broyden)= 0.15828E-01
rms(prec ) = 0.21641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1690
2.3473 2.3473 1.2051 1.2051 0.8710 0.8710 0.9140 0.9140 0.6227 0.3927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2689.89122776
-Hartree energ DENC = -19196.12494404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.52883921
PAW double counting = 19835.51733790 -20080.16388260
entropy T*S EENTRO = -0.01035196
eigenvalues EBANDS = -1879.24460890
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.82767263 eV
energy without entropy = -122.81732066 energy(sigma->0) = -122.82422197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.3523097E-03 (-0.1388698E-03)
number of electron 170.0000191 magnetization
augmentation part 54.1081922 magnetization
Broyden mixing:
rms(total) = 0.17209E-01 rms(broyden)= 0.17204E-01
rms(prec ) = 0.22203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2037
2.5035 2.0323 2.0323 0.9830 0.9830 0.9858 0.9858 0.9087 0.7816 0.6434
0.4008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2689.89122776
-Hartree energ DENC = -19197.57607678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.54545607
PAW double counting = 19837.22827474 -20081.86553639
entropy T*S EENTRO = -0.01015200
eigenvalues EBANDS = -1877.81992835
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.82802493 eV
energy without entropy = -122.81787293 energy(sigma->0) = -122.82464093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1506
total energy-change (2. order) :-0.3201797E-03 (-0.5241582E-04)
number of electron 170.0000192 magnetization
augmentation part 54.1180796 magnetization
Broyden mixing:
rms(total) = 0.43766E-02 rms(broyden)= 0.40579E-02
rms(prec ) = 0.62708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2208
2.8860 2.4162 1.3101 1.3101 1.1046 1.1046 0.9299 0.9299 0.8994 0.6783
0.6783 0.4024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2689.89122776
-Hartree energ DENC = -19199.28534028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.55028668
PAW double counting = 19835.85363987 -20080.48705470
entropy T*S EENTRO = -0.00475083
eigenvalues EBANDS = -1876.12506362
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.82834511 eV
energy without entropy = -122.82359428 energy(sigma->0) = -122.82676150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.3749401E-03 (-0.4491159E-04)
number of electron 170.0000192 magnetization
augmentation part 54.1189545 magnetization
Broyden mixing:
rms(total) = 0.47164E-02 rms(broyden)= 0.47035E-02
rms(prec ) = 0.61931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2587
3.2169 2.4356 1.5691 1.1877 1.1877 1.0249 1.0249 0.9194 0.9194 0.9926
0.8250 0.6576 0.4018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2689.89122776
-Hartree energ DENC = -19200.30000251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.55234855
PAW double counting = 19831.76472648 -20076.40156988
entropy T*S EENTRO = -0.00486468
eigenvalues EBANDS = -1875.10929579
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.82872005 eV
energy without entropy = -122.82385537 energy(sigma->0) = -122.82709849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.3641642E-03 (-0.1473967E-04)
number of electron 170.0000191 magnetization
augmentation part 54.1160826 magnetization
Broyden mixing:
rms(total) = 0.27824E-02 rms(broyden)= 0.27391E-02
rms(prec ) = 0.35445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3170
3.7027 2.3304 2.3304 1.2768 1.2768 1.0146 1.0146 0.9004 0.9004 0.9294
0.9294 0.7728 0.6579 0.4018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2689.89122776
-Hartree energ DENC = -19201.41499362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.56078556
PAW double counting = 19831.45406272 -20076.06001912
entropy T*S EENTRO = -0.00666966
eigenvalues EBANDS = -1874.03218786
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.82908422 eV
energy without entropy = -122.82241456 energy(sigma->0) = -122.82686100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1158208E-03 (-0.5455010E-05)
number of electron 170.0000191 magnetization
augmentation part 54.1171364 magnetization
Broyden mixing:
rms(total) = 0.95382E-03 rms(broyden)= 0.94280E-03
rms(prec ) = 0.12056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4158
4.9003 2.3953 2.2617 1.6177 1.1002 1.1002 1.1904 1.0511 1.0511 0.9304
0.9304 0.8235 0.8235 0.6591 0.4018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2689.89122776
-Hartree energ DENC = -19201.76445094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.56328490
PAW double counting = 19832.65232837 -20077.24698270
entropy T*S EENTRO = -0.00584751
eigenvalues EBANDS = -1873.69746992
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.82920004 eV
energy without entropy = -122.82335253 energy(sigma->0) = -122.82725087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.7847293E-04 (-0.2922677E-05)
number of electron 170.0000191 magnetization
augmentation part 54.1164961 magnetization
Broyden mixing:
rms(total) = 0.10088E-02 rms(broyden)= 0.10043E-02
rms(prec ) = 0.12739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4635
5.8883 2.5654 2.4432 1.2966 1.2966 1.1166 1.1166 1.0418 1.0418 1.1063
0.9369 0.9369 0.7854 0.7854 0.6564 0.4018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2689.89122776
-Hartree energ DENC = -19202.15744471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.56510806
PAW double counting = 19832.41274591 -20077.00029554
entropy T*S EENTRO = -0.00623314
eigenvalues EBANDS = -1873.31309685
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.82927851 eV
energy without entropy = -122.82304537 energy(sigma->0) = -122.82720080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.9630185E-05 (-0.4510306E-06)
number of electron 170.0000191 magnetization
augmentation part 54.1164961 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2689.89122776
-Hartree energ DENC = -19202.19511489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.56433226
PAW double counting = 19832.65529853 -20077.24171918
entropy T*S EENTRO = -0.00597824
eigenvalues EBANDS = -1873.27604438
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.82928814 eV
energy without entropy = -122.82330990 energy(sigma->0) = -122.82729539
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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 323.50990 323.50990 323.50990
Ewald 10260.37418 10249.15604-17819.66626 165.59755 24.12806 -107.83550
Hartree 15462.84206 15440.63405-11701.24455 83.40591 -5.46549 -67.35720
E(xc) -853.20783 -853.14892 -852.53302 0.40284 0.28497 -0.00973
Local -28838.82892-28802.23312 26453.64647 -224.85707 -12.74218 167.07926
n-local 10.35556 11.35028 12.64999 2.62813 1.31196 -2.35386
augment 1194.02713 1193.57195 1191.41289 -2.15443 -0.31394 1.34812
Kinetic 2429.30969 2426.31213 2386.00265 -26.10682 -7.33589 7.96778
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.6182308 -10.8476984 -6.2219226 -1.0838992 -0.1325031 -1.1611356
in kB -43.7842887 -40.8804719 -23.4478431 -4.0847660 -0.4993493 -4.3758379
external PRESSURE = -36.0375346 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 425.14
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 18.944188570 0.000000000 0.000000000 0.052786637
length of vectors
4.737270000 4.737270000 18.944188570 0.211092042 0.211092042 0.052786637
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.440E+01 -.314E+02 -.683E+02 -.907E+01 0.340E+02 0.686E+02 0.480E+01 -.272E+01 -.288E+00 -.109E-02 0.107E-02 -.265E-02
-.263E+02 0.945E+01 -.229E+04 0.262E+02 -.937E+01 0.228E+04 0.106E+00 -.352E-01 0.551E+01 -.244E-03 -.403E-03 -.424E-02
0.248E+02 0.585E+00 -.127E+04 -.226E+02 -.295E+01 0.127E+04 -.218E+01 0.234E+01 0.180E+01 0.735E-04 0.154E-03 -.660E-02
0.926E+01 0.979E+01 0.129E+04 -.727E+01 -.778E+01 -.128E+04 -.181E+01 -.186E+01 -.201E+01 0.134E-03 0.165E-03 -.412E-02
-.691E+01 -.800E+01 0.228E+04 0.710E+01 0.823E+01 -.228E+04 -.994E-01 -.161E+00 -.535E+01 -.564E-04 -.961E-04 -.939E-03
-.190E+02 -.274E+02 0.584E+02 0.142E+02 0.226E+02 -.588E+02 0.475E+01 0.474E+01 0.368E+00 -.111E-02 -.927E-03 -.886E-02
-.442E+02 -.569E+02 -.436E+03 0.438E+02 0.596E+02 0.431E+03 0.440E+00 -.276E+01 0.520E+01 0.174E-04 0.198E-03 -.364E-02
0.654E+02 -.808E+02 0.794E+02 -.746E+02 0.928E+02 -.949E+02 0.914E+01 -.120E+02 0.155E+02 -.589E-05 0.648E-05 -.307E-02
0.643E+02 -.621E+02 -.106E+04 -.756E+02 0.731E+02 0.108E+04 0.114E+02 -.111E+02 -.187E+02 -.983E-03 0.103E-02 0.274E-02
-.572E+02 0.611E+02 -.104E+04 0.684E+02 -.730E+02 0.106E+04 -.112E+02 0.119E+02 -.172E+02 0.958E-03 -.996E-03 0.211E-02
-.698E+02 0.407E+02 -.392E+02 0.741E+02 -.261E+02 0.685E+02 -.470E+01 -.130E+02 -.264E+02 0.296E-03 -.686E-04 -.326E-02
0.519E+02 0.481E+02 -.489E+03 -.555E+02 -.492E+02 0.488E+03 0.360E+01 0.108E+01 0.103E+01 -.136E-03 -.551E-04 -.351E-02
-.521E+02 0.488E+02 0.458E+03 0.541E+02 -.512E+02 -.456E+03 -.194E+01 0.240E+01 -.258E+01 0.176E-03 -.180E-03 -.135E-02
0.596E+02 0.589E+02 0.106E+04 -.706E+02 -.697E+02 -.108E+04 0.112E+02 0.109E+02 0.186E+02 0.396E-03 0.391E-03 0.471E-04
0.660E+02 0.659E+02 -.467E+02 -.747E+02 -.746E+02 0.597E+02 0.870E+01 0.875E+01 -.131E+02 0.295E-03 0.341E-03 -.359E-02
0.473E+02 -.534E+02 0.454E+03 -.495E+02 0.557E+02 -.451E+03 0.216E+01 -.232E+01 -.294E+01 -.191E-03 0.174E-03 -.131E-02
-.237E+02 -.247E+02 -.767E+01 0.115E+02 0.135E+02 -.932E+01 0.120E+02 0.110E+02 0.166E+02 -.134E-04 -.679E-04 -.346E-02
-.583E+02 -.579E+02 0.104E+04 0.694E+02 0.690E+02 -.106E+04 -.110E+02 -.110E+02 0.174E+02 -.359E-03 -.371E-03 0.205E-03
-.156E+03 -.131E+03 -.550E+02 0.181E+03 0.152E+03 0.619E+02 -.247E+02 -.207E+02 -.704E+01 0.428E-03 0.229E-03 -.523E-02
0.146E+03 0.172E+03 0.762E+02 -.168E+03 -.198E+03 -.833E+02 0.216E+02 0.269E+02 0.709E+01 -.122E-03 0.144E-03 -.337E-02
-.178E+02 0.474E+02 0.869E+02 0.194E+02 -.536E+02 -.985E+02 -.117E+01 0.461E+01 0.883E+01 0.397E-04 0.131E-03 -.142E-03
-.338E+02 -.315E+02 -.733E+02 0.380E+02 0.355E+02 0.790E+02 -.440E+01 -.417E+01 -.513E+01 0.284E-04 0.101E-05 -.658E-03
-----------------------------------------------------------------------------------------------
-.265E+02 -.280E+01 0.275E+01 0.711E-13 0.000E+00 0.341E-12 0.266E+02 0.283E+01 -.275E+01 -.147E-02 0.868E-03 -.549E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.97601 2.53509 6.20789 0.122801 -0.142402 -0.001188
2.21899 2.47579 9.34522 0.051635 0.040014 0.048363
4.60438 0.04475 8.00308 -0.014870 -0.025724 -0.083725
0.36711 0.38017 18.74504 0.172483 0.150711 -0.076530
2.69533 2.71345 17.40472 0.082164 0.072096 0.103665
2.61775 2.61950 1.61809 -0.101361 -0.096357 0.039641
3.07090 3.46988 7.79250 -0.021738 -0.017920 -0.145773
0.70452 4.03651 6.24508 -0.019515 0.057225 0.026594
0.82077 3.83249 9.69036 0.020660 -0.024299 0.007763
3.57079 1.07221 9.61055 0.012142 -0.004116 0.030797
3.60990 1.21227 6.30299 -0.391201 1.633009 2.991926
1.18399 1.57851 7.84680 -0.021373 -0.042945 -0.005340
3.61809 1.76182 0.00507 0.061668 -0.023876 0.036696
1.31213 1.33541 17.07509 0.117245 0.107887 -0.057907
1.20368 1.20939 1.55301 0.023511 0.049203 -0.134318
1.75943 3.63861 0.01269 -0.025911 0.033904 0.010867
4.12713 4.12249 1.50179 -0.202155 -0.161662 -0.380984
4.08182 4.09555 17.13034 0.015004 0.004879 -0.047483
2.87370 2.78339 3.64522 -0.106239 -0.026133 -0.204334
1.88634 1.86969 4.26731 -0.071993 0.146481 0.032442
3.70839 0.78598 5.49143 0.423597 -1.615706 -2.789261
4.66477 4.63088 2.14957 -0.126553 -0.114267 0.598090
-----------------------------------------------------------------------------------
total drift: 0.055060 0.034348 -0.053327
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.8292881426 eV
energy without entropy= -122.8233098981 energy(sigma->0) = -122.82729539
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 16.6 %
volume of typ 2: 5.4 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.834 0.853 10.145 11.833
2 0.883 0.895 10.117 11.895
3 0.781 0.816 10.154 11.752
4 0.781 0.822 10.158 11.761
5 0.887 0.886 10.111 11.884
6 0.829 0.832 10.138 11.799
7 1.260 2.859 0.003 4.123
8 1.271 2.795 0.004 4.070
9 1.278 2.755 0.003 4.037
10 1.276 2.761 0.003 4.040
11 1.251 2.929 0.010 4.191
12 1.258 2.876 0.004 4.138
13 1.260 2.866 0.003 4.129
14 1.279 2.756 0.003 4.038
15 1.267 2.797 0.003 4.067
16 1.260 2.864 0.003 4.127
17 1.246 2.906 0.007 4.160
18 1.277 2.757 0.003 4.037
19 1.296 2.703 0.012 4.011
20 1.300 2.699 0.012 4.011
21 0.170 0.008 0.001 0.178
22 0.147 0.006 0.000 0.153
--------------------------------------------------
tot 23.09 44.44 60.90 128.43
total amount of memory used by VASP MPI-rank0 90557. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3327. kBytes
fftplans : 7713. kBytes
grid : 16487. kBytes
one-center: 342. kBytes
wavefun : 32688. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 132.780
User time (sec): 112.086
System time (sec): 20.695
Elapsed time (sec): 133.241
Maximum memory used (kb): 697668.
Average memory used (kb): N/A
Minor page faults: 251017
Major page faults: 0
Voluntary context switches: 8250