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 17:46:13
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 0.471 0.599 0.322- 8 2.00 20 2.04 7 2.06 11 2.10 12 2.15 2 3.16
2 0.459 0.529 0.474- 10 1.95 9 1.98 7 2.03 12 2.03 1 3.16
3 0.985 0.034 0.408- 12 2.04 7 2.04 9 2.11 8 2.14 11 2.16 10 2.20
4 0.010 0.030 0.004- 13 2.04 16 2.06 17 2.13 18 2.14 14 2.19 15 2.24
5 0.513 0.537 0.937- 14 1.97 18 1.97 13 2.03 16 2.03 6 3.17
6 0.562 0.551 0.090- 17 2.00 13 2.04 19 2.05 15 2.11 16 2.14 5 3.17
7 0.653 0.760 0.405- 2 2.03 3 2.04 1 2.06
8 0.130 0.847 0.320- 1 2.00 3 2.14
9 0.173 0.827 0.488- 2 1.98 3 2.11
10 0.753 0.248 0.487- 2 1.95 3 2.20
11 0.725 0.240 0.336- 21 1.05 1 2.10 3 2.16
12 0.251 0.368 0.396- 2 2.03 3 2.04 1 2.15
13 0.727 0.352 0.011- 5 2.03 4 2.04 6 2.04
14 0.226 0.243 0.924- 5 1.97 4 2.19
15 0.212 0.278 0.084- 22 0.97 6 2.11 4 2.24
16 0.348 0.760 0.012- 5 2.03 4 2.06 6 2.14
17 0.845 0.865 0.092- 6 2.00 4 2.13
18 0.813 0.821 0.924- 5 1.97 4 2.14
19 0.625 0.351 0.177- 20 1.39 6 2.05
20 0.472 0.440 0.230- 19 1.39 1 2.04
21 0.831 0.186 0.293- 11 1.05
22 0.181 0.154 0.120- 15 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 4.3608395321
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 20.6584742900)
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 : 463.6118
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 20.658474290 0.000000000 0.000000000 0.048406285
length of vectors
4.737270000 4.737270000 20.658474290 0.211092042 0.211092042 0.048406285
position of ions in fractional coordinates (direct lattice)
0.470653230 0.598610350 0.321819330
0.458578950 0.528563030 0.474081540
0.984625390 0.034292020 0.408244170
0.010246120 0.029618230 0.003685620
0.513130390 0.537371100 0.937044160
0.561928870 0.551408000 0.090062530
0.653191000 0.759568940 0.404667730
0.129658160 0.847276120 0.320021680
0.172934440 0.827344700 0.487945490
0.753420020 0.247675270 0.486795360
0.725189810 0.239882590 0.336243570
0.251094870 0.367843010 0.396172880
0.726523090 0.352050430 0.010868370
0.225710940 0.243477580 0.923706280
0.211862070 0.277717310 0.083524620
0.348298350 0.759998060 0.012051590
0.844950310 0.865199210 0.091954090
0.812873240 0.821108500 0.923916920
0.624920370 0.350828050 0.176547190
0.471695870 0.440116450 0.229917330
0.831365190 0.185977790 0.293331580
0.180983040 0.153890500 0.120033180
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 0.048406285 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.048406285
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 = 62208
max r-space proj IRMAX = 1528 max aug-charges IRDMAX= 6191
dimension x,y,z NGX = 24 NGY = 24 NGZ = 108
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 216
support grid NGXF= 48 NGYF= 48 NGZF= 216
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.69 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 17.38 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 33.69*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. = 21.07 142.21
Fermi-wavevector in a.u.,A,eV,Ry = 1.171763 2.214310 18.681174 1.373028
Thomas-Fermi vector in A = 2.308201
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 : 463.61
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 20.658474290 0.000000000 0.000000000 0.048406285
length of vectors
4.737270000 4.737270000 20.658474290 0.211092042 0.211092042 0.048406285
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)
0.47065323 0.59861035 0.32181933
0.45857895 0.52856303 0.47408154
0.98462539 0.03429202 0.40824417
0.01024612 0.02961823 0.00368562
0.51313039 0.53737110 0.93704416
0.56192887 0.55140800 0.09006253
0.65319100 0.75956894 0.40466773
0.12965816 0.84727612 0.32002168
0.17293444 0.82734470 0.48794549
0.75342002 0.24767527 0.48679536
0.72518981 0.23988259 0.33624357
0.25109487 0.36784301 0.39617288
0.72652309 0.35205043 0.01086837
0.22571094 0.24347758 0.92370628
0.21186207 0.27771731 0.08352462
0.34829835 0.75999806 0.01205159
0.84495031 0.86519921 0.09195409
0.81287324 0.82110850 0.92391692
0.62492037 0.35082805 0.17654719
0.47169587 0.44011645 0.22991733
0.83136519 0.18597779 0.29333158
0.18098304 0.15389050 0.12003318
position of ions in cartesian coordinates (Angst):
2.22961143 2.83577885 6.64829635
2.17241230 2.50394579 9.79380131
4.66443632 0.16245056 8.43370169
0.04853864 0.14030955 0.07613929
2.43083720 2.54567199 19.35790269
2.66200878 2.61216858 1.86055446
3.09434213 3.59828315 8.35981790
0.61422571 4.01377574 6.61115965
0.81923713 3.91935523 10.08020936
3.56915406 1.17330463 10.05644943
3.43541993 1.13638860 6.94627915
1.18950419 1.74257166 8.18432726
3.44173604 1.66775794 0.22452394
1.06925366 1.15341904 19.08236244
1.00364783 1.31562188 1.72549121
1.64998332 3.60031601 0.24896746
4.00275776 4.09868226 1.89963120
3.85080001 3.88981266 19.08671394
2.96041652 1.66196720 3.64719559
2.23455069 2.08495046 4.74974125
3.93840137 0.88102701 6.05978290
0.85736553 0.72902085 2.47970236
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 8435
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 8422
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 8422
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 8391
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 8391
maximum and minimum number of plane-waves per node : 8435 8391
maximum number of plane-waves: 8435
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 33
IXMIN= -8 IYMIN= -8 IZMIN= -33
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 140 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 96328. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3433. kBytes
fftplans : 8663. kBytes
grid : 18533. kBytes
one-center: 342. kBytes
wavefun : 35357. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 67
(NGX = 48 NGY = 48 NGZ =216)
gives a total of 15075 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 1444
Maximum index for augmentation-charges 2913 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.229
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 7
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.2515793E+04 (-0.6555699E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 9618.00369262
-Hartree energ DENC = -25786.68007268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.96179856
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00200090
eigenvalues EBANDS = 466.16152588
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2515.79268933 eV
energy without entropy = 2515.79469023 energy(sigma->0) = 2515.79335629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1180
total energy-change (2. order) :-0.2145538E+04 (-0.2081345E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 9618.00369262
-Hartree energ DENC = -25786.68007268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.96179856
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01100434
eigenvalues EBANDS = -1679.38958623
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.25458245 eV
energy without entropy = 370.24357812 energy(sigma->0) = 370.25091434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1138
total energy-change (2. order) :-0.4709294E+03 (-0.4585233E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 9618.00369262
-Hartree energ DENC = -25786.68007268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.96179856
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00267040
eigenvalues EBANDS = -2150.31060584
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.67477110 eV
energy without entropy = -100.67744149 energy(sigma->0) = -100.67566123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.4254072E+02 (-0.4179556E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 9618.00369262
-Hartree energ DENC = -25786.68007268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.96179856
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01430872
eigenvalues EBANDS = -2192.86296032
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.21548725 eV
energy without entropy = -143.22979597 energy(sigma->0) = -143.22025682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1649370E+01 (-0.1640392E+01)
number of electron 169.9999931 magnetization
augmentation part 56.9608939 magnetization
Broyden mixing:
rms(total) = 0.28610E+01 rms(broyden)= 0.28567E+01
rms(prec ) = 0.31110E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 9618.00369262
-Hartree energ DENC = -25786.68007268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.96179856
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01444048
eigenvalues EBANDS = -2194.51246225
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.86485742 eV
energy without entropy = -144.87929790 energy(sigma->0) = -144.86967092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.2283022E+02 (-0.8609399E+01)
number of electron 169.9999938 magnetization
augmentation part 54.0075271 magnetization
Broyden mixing:
rms(total) = 0.10985E+01 rms(broyden)= 0.10959E+01
rms(prec ) = 0.11311E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9089
0.9089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 9618.00369262
-Hartree energ DENC = -25969.46664210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.81921676
PAW double counting = 16383.87751932 -16615.94342382
entropy T*S EENTRO = 0.01696151
eigenvalues EBANDS = -2019.27510815
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.03463821 eV
energy without entropy = -122.05159972 energy(sigma->0) = -122.04029204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.1272973E+00 (-0.1069310E+01)
number of electron 169.9999939 magnetization
augmentation part 54.1006710 magnetization
Broyden mixing:
rms(total) = 0.67026E+00 rms(broyden)= 0.67015E+00
rms(prec ) = 0.69237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3414
1.0887 1.5940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 9618.00369262
-Hartree energ DENC = -25969.43695249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.14968828
PAW double counting = 17811.20546082 -18047.33181068
entropy T*S EENTRO = 0.01966382
eigenvalues EBANDS = -2014.70482357
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.16193554 eV
energy without entropy = -122.18159936 energy(sigma->0) = -122.16849014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.2227423E+00 (-0.1439543E+00)
number of electron 169.9999936 magnetization
augmentation part 54.1583626 magnetization
Broyden mixing:
rms(total) = 0.19116E+00 rms(broyden)= 0.19103E+00
rms(prec ) = 0.21123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3758
2.2283 0.9496 0.9496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 9618.00369262
-Hartree energ DENC = -25968.29614626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.56712646
PAW double counting = 19184.18830898 -19426.28979878
entropy T*S EENTRO = 0.01139015
eigenvalues EBANDS = -2009.05691200
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.93919319 eV
energy without entropy = -121.95058334 energy(sigma->0) = -121.94298991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.2409407E-01 (-0.3826435E-01)
number of electron 169.9999940 magnetization
augmentation part 54.1429056 magnetization
Broyden mixing:
rms(total) = 0.10645E+00 rms(broyden)= 0.10611E+00
rms(prec ) = 0.12363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2059
2.3537 0.9638 0.9638 0.5424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 9618.00369262
-Hartree energ DENC = -25979.25054668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.02077734
PAW double counting = 19726.06969849 -19969.95436902
entropy T*S EENTRO = 0.02982612
eigenvalues EBANDS = -1996.76732364
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.91509912 eV
energy without entropy = -121.94492524 energy(sigma->0) = -121.92504116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.1798205E-01 (-0.1452653E-01)
number of electron 169.9999938 magnetization
augmentation part 54.0934691 magnetization
Broyden mixing:
rms(total) = 0.35665E-01 rms(broyden)= 0.35408E-01
rms(prec ) = 0.43787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1977
2.3814 1.1379 0.9744 0.9744 0.5203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 9618.00369262
-Hartree energ DENC = -25985.84354637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.19328208
PAW double counting = 19798.36360421 -20042.47580236
entropy T*S EENTRO = 0.02039704
eigenvalues EBANDS = -1990.09188994
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.89711707 eV
energy without entropy = -121.91751411 energy(sigma->0) = -121.90391608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.1799494E-02 (-0.2415774E-02)
number of electron 169.9999938 magnetization
augmentation part 54.0798853 magnetization
Broyden mixing:
rms(total) = 0.24906E-01 rms(broyden)= 0.24880E-01
rms(prec ) = 0.31258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
2.3461 2.1900 0.9039 0.9039 0.8466 0.5359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 9618.00369262
-Hartree energ DENC = -25991.45512398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.28936768
PAW double counting = 19814.81914885 -20059.24077704
entropy T*S EENTRO = 0.02138716
eigenvalues EBANDS = -1984.26975751
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.89891656 eV
energy without entropy = -121.92030373 energy(sigma->0) = -121.90604562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) : 0.5329804E-03 (-0.4284841E-03)
number of electron 169.9999938 magnetization
augmentation part 54.0762238 magnetization
Broyden mixing:
rms(total) = 0.12610E-01 rms(broyden)= 0.12604E-01
rms(prec ) = 0.18441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3021
2.4805 2.4805 0.9733 0.9733 0.8412 0.8412 0.5243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 9618.00369262
-Hartree energ DENC = -25997.46353161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.33424138
PAW double counting = 19806.74998951 -20051.44857959
entropy T*S EENTRO = 0.02128346
eigenvalues EBANDS = -1978.02862501
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.89838358 eV
energy without entropy = -121.91966704 energy(sigma->0) = -121.90547807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.3469633E-03 (-0.1516529E-03)
number of electron 169.9999938 magnetization
augmentation part 54.0837158 magnetization
Broyden mixing:
rms(total) = 0.61460E-02 rms(broyden)= 0.61377E-02
rms(prec ) = 0.11640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3096
2.5404 2.3882 1.3569 0.9772 0.9772 0.8570 0.8570 0.5229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 9618.00369262
-Hartree energ DENC = -26000.87569695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.32318588
PAW double counting = 19799.86608236 -20044.67518082
entropy T*S EENTRO = 0.02182071
eigenvalues EBANDS = -1974.49508606
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.89803662 eV
energy without entropy = -121.91985733 energy(sigma->0) = -121.90531019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.3150194E-03 (-0.5720242E-04)
number of electron 169.9999938 magnetization
augmentation part 54.0846389 magnetization
Broyden mixing:
rms(total) = 0.41215E-02 rms(broyden)= 0.41182E-02
rms(prec ) = 0.79726E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3898
2.8044 2.4920 2.1255 0.9706 0.9706 0.9044 0.8591 0.8591 0.5228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 9618.00369262
-Hartree energ DENC = -26004.70614584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.33743564
PAW double counting = 19794.06370550 -20038.80476274
entropy T*S EENTRO = 0.02126156
eigenvalues EBANDS = -1970.74668402
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.89835164 eV
energy without entropy = -121.91961320 energy(sigma->0) = -121.90543883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.7877345E-03 (-0.3981053E-04)
number of electron 169.9999938 magnetization
augmentation part 54.0844217 magnetization
Broyden mixing:
rms(total) = 0.26709E-02 rms(broyden)= 0.26679E-02
rms(prec ) = 0.44886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4485
3.6189 2.4526 2.0905 0.5223 0.9942 0.9942 1.0783 1.0694 0.8322 0.8322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 9618.00369262
-Hartree energ DENC = -26008.82475604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.36093156
PAW double counting = 19787.45673193 -20032.13059135
entropy T*S EENTRO = 0.02162158
eigenvalues EBANDS = -1966.71991532
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.89913938 eV
energy without entropy = -121.92076095 energy(sigma->0) = -121.90634657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) :-0.8905966E-03 (-0.1523047E-04)
number of electron 169.9999938 magnetization
augmentation part 54.0838764 magnetization
Broyden mixing:
rms(total) = 0.19257E-02 rms(broyden)= 0.19241E-02
rms(prec ) = 0.27420E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5794
4.7466 2.4585 2.1532 2.0535 0.5222 0.9907 0.9907 0.8692 0.8692 0.8598
0.8598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 9618.00369262
-Hartree energ DENC = -26011.05732713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.37118427
PAW double counting = 19786.89884029 -20031.55392964
entropy T*S EENTRO = 0.02140154
eigenvalues EBANDS = -1964.51703758
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.90002997 eV
energy without entropy = -121.92143151 energy(sigma->0) = -121.90716382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1002
total energy-change (2. order) :-0.8024615E-03 (-0.6252736E-05)
number of electron 169.9999938 magnetization
augmentation part 54.0847558 magnetization
Broyden mixing:
rms(total) = 0.95926E-03 rms(broyden)= 0.95815E-03
rms(prec ) = 0.12371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6911
6.1249 2.7496 2.4872 1.8713 1.2404 0.5221 0.9645 0.9645 0.8576 0.8576
0.8269 0.8269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 9618.00369262
-Hartree energ DENC = -26012.36291879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.37246409
PAW double counting = 19789.59387196 -20034.24203192
entropy T*S EENTRO = 0.02160945
eigenvalues EBANDS = -1963.22066550
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.90083243 eV
energy without entropy = -121.92244188 energy(sigma->0) = -121.90803558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2262495E-03 (-0.2644082E-05)
number of electron 169.9999938 magnetization
augmentation part 54.0844633 magnetization
Broyden mixing:
rms(total) = 0.53079E-03 rms(broyden)= 0.53007E-03
rms(prec ) = 0.62300E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7174
6.7582 2.9456 2.4543 1.8472 1.5652 0.5221 0.9666 0.9666 0.8871 0.8871
0.8635 0.8635 0.7995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 9618.00369262
-Hartree energ DENC = -26012.78138778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.37393212
PAW double counting = 19790.98685011 -20035.62613113
entropy T*S EENTRO = 0.02151955
eigenvalues EBANDS = -1962.81267982
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.90105868 eV
energy without entropy = -121.92257823 energy(sigma->0) = -121.90823187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.6088980E-04 (-0.4315728E-06)
number of electron 169.9999938 magnetization
augmentation part 54.0844071 magnetization
Broyden mixing:
rms(total) = 0.24382E-03 rms(broyden)= 0.24356E-03
rms(prec ) = 0.29257E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7890
7.5356 3.1569 2.4420 2.2433 1.8545 0.5221 0.9536 0.9536 0.8627 0.8627
1.0086 0.9192 0.9192 0.8117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 9618.00369262
-Hartree energ DENC = -26012.85123207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.37362699
PAW double counting = 19791.31258018 -20035.95369146
entropy T*S EENTRO = 0.02154624
eigenvalues EBANDS = -1962.74078771
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.90111957 eV
energy without entropy = -121.92266581 energy(sigma->0) = -121.90830165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2934078E-04 (-0.3753602E-06)
number of electron 169.9999938 magnetization
augmentation part 54.0843336 magnetization
Broyden mixing:
rms(total) = 0.12096E-03 rms(broyden)= 0.12063E-03
rms(prec ) = 0.14023E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7670
7.7027 3.3027 2.4871 2.2358 1.9050 1.1953 0.5221 0.9752 0.9752 0.9382
0.9382 0.8453 0.8453 0.8878 0.7498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 9618.00369262
-Hartree energ DENC = -26012.88048455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.37326143
PAW double counting = 19791.42375389 -20036.06751616
entropy T*S EENTRO = 0.02151469
eigenvalues EBANDS = -1962.70851648
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.90114891 eV
energy without entropy = -121.92266360 energy(sigma->0) = -121.90832048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4446450E-05 (-0.1253153E-06)
number of electron 169.9999938 magnetization
augmentation part 54.0843336 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 9618.00369262
-Hartree energ DENC = -26012.87713133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.37301588
PAW double counting = 19791.45575739 -20036.10066662
entropy T*S EENTRO = 0.02152586
eigenvalues EBANDS = -1962.71049282
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.90115336 eV
energy without entropy = -121.92267922 energy(sigma->0) = -121.90832865
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201
(the norm of the test charge is 1.0000)
1-106.2174 2-106.1296 3-105.8098 4-105.9621 5-106.2815
6-106.1779 7 -74.5109 8 -73.6589 9 -73.8928 10 -73.6963
11 -74.8539 12 -74.2859 13 -74.6452 14 -73.9622 15 -74.8800
16 -74.5158 17 -73.5391 18 -73.9499 19 -75.7579 20 -75.3438
21 -38.0615 22 -38.8702
E-fermi : 0.4109 XC(G=0): -6.9278 alpha+bet : -7.0579
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.0954 2.00000
2 -21.4095 2.00000
3 -21.3060 2.00000
4 -21.2571 2.00000
5 -21.1634 2.00000
6 -21.0110 2.00000
7 -20.9664 2.00000
8 -20.8620 2.00000
9 -20.8341 2.00000
10 -20.7465 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 296.66434 296.66434 296.66434
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Total -11.1013235 -10.5085703 -7.5931884 -0.5239896 -1.2309608 2.5565871
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0.308E+02 0.131E+02 0.266E+04 -.309E+02 -.131E+02 -.266E+04 -.122E-01 0.245E-02 -.576E+01 -.558E-04 0.582E-04 0.222E-02
0.446E+02 -.859E+02 0.146E+03 -.396E+02 0.887E+02 -.146E+03 -.485E+01 -.231E+01 -.358E+00 -.810E-03 -.202E-03 -.440E-03
-.434E+02 -.537E+02 -.621E+03 0.440E+02 0.586E+02 0.622E+03 -.444E+00 -.480E+01 -.112E+01 0.170E-03 0.136E-03 -.163E-03
0.847E+02 -.538E+02 0.605E+02 -.975E+02 0.606E+02 -.743E+02 0.130E+02 -.678E+01 0.139E+02 -.266E-03 0.161E-03 -.976E-04
0.605E+02 -.605E+02 -.123E+04 -.715E+02 0.707E+02 0.125E+04 0.111E+02 -.101E+02 -.184E+02 -.829E-04 0.628E-04 -.868E-03
-.686E+02 0.647E+02 -.121E+04 0.809E+02 -.775E+02 0.122E+04 -.121E+02 0.127E+02 -.157E+02 0.791E-04 -.839E-04 -.867E-03
-.276E+02 0.502E+02 -.113E+03 0.133E+02 -.505E+02 0.131E+03 0.159E+02 -.488E+00 -.213E+02 0.440E-04 -.443E-04 -.236E-03
0.678E+02 0.377E+02 -.506E+03 -.719E+02 -.354E+02 0.499E+03 0.403E+01 -.251E+01 0.691E+01 -.860E-04 -.126E-03 -.405E-03
-.524E+02 0.518E+02 0.595E+03 0.561E+02 -.531E+02 -.594E+03 -.350E+01 0.962E+00 -.671E+00 0.951E-04 -.178E-03 0.658E-03
0.615E+02 0.629E+02 0.121E+04 -.732E+02 -.751E+02 -.122E+04 0.117E+02 0.123E+02 0.170E+02 0.165E-05 -.173E-04 0.137E-02
0.581E+02 0.167E+02 0.831E+02 -.618E+02 0.183E+01 -.105E+03 0.365E+01 -.182E+02 0.212E+02 0.687E-05 -.259E-04 0.253E-03
0.413E+02 -.680E+02 0.545E+03 -.392E+02 0.734E+02 -.541E+03 -.248E+01 -.521E+01 -.384E+01 -.139E-03 0.800E-04 0.566E-03
-.709E+02 -.612E+02 -.447E+02 0.800E+02 0.715E+02 0.595E+02 -.918E+01 -.104E+02 -.153E+02 0.129E-03 0.247E-03 0.122E-03
-.675E+02 -.594E+02 0.122E+04 0.791E+02 0.696E+02 -.124E+04 -.115E+02 -.100E+02 0.176E+02 -.254E-04 -.103E-04 0.138E-02
-.141E+03 0.141E+03 -.278E+02 0.166E+03 -.168E+03 0.155E+02 -.230E+02 0.266E+02 0.127E+02 0.561E-04 -.118E-03 -.699E-03
0.112E+03 0.813E+00 0.460E+01 -.141E+03 -.933E+00 0.890E+01 0.271E+02 0.602E+00 -.135E+02 -.213E-03 0.630E-04 0.384E-03
-.386E+02 0.199E+02 0.672E+02 0.405E+02 -.209E+02 -.705E+02 -.299E+01 0.161E+01 0.532E+01 -.449E-04 0.292E-04 0.951E-04
0.135E+02 0.509E+02 -.727E+02 -.150E+02 -.563E+02 0.800E+02 0.145E+01 0.516E+01 -.664E+01 0.222E-04 0.660E-04 -.101E-03
-----------------------------------------------------------------------------------------------
-.198E+02 0.111E+02 0.429E+01 0.409E-13 0.355E-13 -.227E-11 0.198E+02 -.111E+02 -.430E+01 -.472E-03 0.374E-03 0.324E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.22961 2.83578 6.64830 -0.046367 -0.061723 0.278647
2.17241 2.50395 9.79380 -0.009427 0.120059 -0.162058
4.66444 0.16245 8.43370 -0.050054 -0.086834 0.228126
0.04854 0.14031 0.07614 -0.020723 -0.236044 0.127513
2.43084 2.54567 19.35790 -0.055756 0.047858 0.114899
2.66201 2.61217 1.86055 0.163211 0.452233 -0.413351
3.09434 3.59828 8.35982 0.159919 0.056480 -0.381470
0.61423 4.01378 6.61116 0.144355 0.042463 0.123113
0.81924 3.91936 10.08021 0.044125 0.060072 0.316594
3.56915 1.17330 10.05645 0.204602 -0.114411 0.259854
3.43542 1.13639 6.94628 1.618497 -0.791761 -2.574714
1.18950 1.74257 8.18433 -0.112961 -0.216878 0.119376
3.44174 1.66776 0.22452 0.201942 -0.397352 -0.057915
1.06925 1.15342 19.08236 -0.014204 0.051728 0.031393
1.00365 1.31562 1.72549 -0.002144 0.355057 -0.669627
1.64998 3.60032 0.24897 -0.393236 0.096174 0.404756
4.00276 4.09868 1.89963 -0.098067 -0.087179 -0.469030
3.85080 3.88981 19.08671 0.124317 0.108067 -0.287244
2.96042 1.66197 3.64720 1.340350 -0.267219 0.380217
2.23455 2.08495 4.74974 -1.992135 0.480920 -0.034423
3.93840 0.88103 6.05978 -1.106912 0.633724 1.998083
0.85737 0.72902 2.47970 -0.099333 -0.245436 0.667260
-----------------------------------------------------------------------------------
total drift: 0.003730 0.001886 -0.010674
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -121.9011533597 eV
energy without entropy= -121.9226792230 energy(sigma->0) = -121.90832865
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 15.2 %
volume of typ 2: 4.9 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.844 0.816 10.130 11.790
2 0.884 0.903 10.121 11.908
3 0.780 0.822 10.158 11.761
4 0.785 0.803 10.144 11.732
5 0.887 0.893 10.116 11.896
6 0.854 0.839 10.135 11.828
7 1.261 2.870 0.004 4.134
8 1.273 2.773 0.003 4.050
9 1.276 2.766 0.004 4.045
10 1.275 2.764 0.003 4.043
11 1.260 2.866 0.007 4.133
12 1.261 2.856 0.003 4.121
13 1.258 2.877 0.004 4.139
14 1.278 2.754 0.003 4.036
15 1.253 2.904 0.008 4.166
16 1.262 2.851 0.003 4.116
17 1.274 2.775 0.003 4.053
18 1.276 2.764 0.003 4.044
19 1.291 2.728 0.018 4.037
20 1.268 2.778 0.017 4.062
21 0.133 0.004 0.000 0.137
22 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 23.09 44.41 60.89 128.39
total amount of memory used by VASP MPI-rank0 96328. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3433. kBytes
fftplans : 8663. kBytes
grid : 18533. kBytes
one-center: 342. kBytes
wavefun : 35357. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 124.730
User time (sec): 103.778
System time (sec): 20.952
Elapsed time (sec): 126.461
Maximum memory used (kb): 696000.
Average memory used (kb): N/A
Minor page faults: 284204
Major page faults: 0
Voluntary context switches: 8871