vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.05.23 19:16:39
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 0.607 0.615 0.344- 23 1.69 11 1.99 8 2.13 12 2.15 7 2.16 19 2.41 2 3.23
2 0.588 0.643 0.519- 9 1.97 10 1.97 7 2.02 12 2.05 1 3.23
3 0.070 0.153 0.450- 7 2.04 11 2.05 12 2.05 10 2.14 9 2.16 8 2.48
4 0.849 0.886 0.040- 13 2.03 16 2.04 15 2.08 14 2.16 18 2.17 17 2.30
5 0.340 0.380 0.969- 18 1.96 14 1.97 13 2.03 16 2.04 6 3.16
6 0.312 0.340 0.140- 15 1.97 19 2.06 17 2.07 13 2.09 16 2.11 5 3.16
7 0.791 0.831 0.436- 2 2.02 3 2.04 1 2.16
8 0.265 0.906 0.342- 20 0.96 1 2.13 3 2.48
9 0.303 0.939 0.535- 2 1.97 3 2.16
10 0.880 0.360 0.541- 2 1.97 3 2.14
11 0.900 0.319 0.357- 1 1.99 3 2.05
12 0.398 0.429 0.436- 3 2.05 2 2.05 1 2.15
13 0.525 0.164 0.051- 5 2.03 4 2.03 6 2.09
14 0.052 0.088 0.949- 5 1.97 4 2.16
15 0.014 0.050 0.136- 6 1.97 4 2.08
16 0.123 0.558 0.052- 5 2.04 4 2.04 6 2.11
17 0.608 0.661 0.131- 21 0.99 6 2.07 4 2.30
18 0.630 0.669 0.952- 5 1.96 4 2.17
19 0.346 0.363 0.251- 22 0.96 6 2.06 1 2.41
20 0.107 0.826 0.317- 8 0.96
21 0.698 0.719 0.178- 17 0.99
22 0.262 0.214 0.279- 19 0.96
23 0.734 0.750 0.265- 1 1.69
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 3.8783434341
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.3727600000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 412.3165
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
position of ions in fractional coordinates (direct lattice)
0.606698170 0.615235170 0.343711970
0.587886420 0.643465260 0.519339590
0.070414200 0.152792880 0.450116830
0.849223660 0.885816820 0.039761130
0.339749520 0.380014650 0.968521090
0.311980690 0.339695830 0.139964340
0.790673540 0.830961300 0.435916440
0.265167290 0.906288390 0.342033610
0.302839120 0.939300680 0.535112910
0.879970920 0.360048530 0.541201450
0.900186140 0.318508120 0.357081990
0.398187320 0.428972730 0.435623360
0.525119880 0.163846700 0.051351080
0.052328660 0.088162580 0.948604050
0.013664280 0.050495160 0.136040510
0.122827500 0.558002880 0.052412470
0.607805850 0.660658970 0.131488590
0.629845960 0.669310080 0.952248730
0.346467190 0.363014730 0.251404670
0.107018690 0.826050750 0.316912610
0.698452540 0.719140240 0.177782220
0.261982560 0.213619090 0.278801360
0.734209020 0.749903890 0.264852830
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.070364014 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.070364014 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.054428404 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.054428404
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.070364 0.000000 0.000000 2.000000
0.000000 0.070364 0.000000 2.000000
0.070364 0.070364 0.000000 2.000000
-0.070364 0.070364 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 100
number of dos NEDOS = 301 number of ions NIONS = 23
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 51840
max r-space proj IRMAX = 1435 max aug-charges IRDMAX= 5814
dimension x,y,z NGX = 24 NGY = 24 NGZ = 90
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 180
support grid NGXF= 48 NGYF= 48 NGZF= 180
ions per type = 6 13 4
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.29 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 7.73 7.73 29.96*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 250; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.513E-27a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 118.71 16.00 1.00
Ionic Valenz
ZVAL = 14.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 166.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.25E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 17.93 120.98
Fermi-wavevector in a.u.,A,eV,Ry = 1.208836 2.284368 19.881975 1.461284
Thomas-Fermi vector in A = 2.344431
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 17
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 412.32
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.07036401 0.00000000 0.00000000 0.222
0.00000000 0.07036401 0.00000000 0.222
0.07036401 0.07036401 0.00000000 0.222
-0.07036401 0.07036401 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.60669817 0.61523517 0.34371197
0.58788642 0.64346526 0.51933959
0.07041420 0.15279288 0.45011683
0.84922366 0.88581682 0.03976113
0.33974952 0.38001465 0.96852109
0.31198069 0.33969583 0.13996434
0.79067354 0.83096130 0.43591644
0.26516729 0.90628839 0.34203361
0.30283912 0.93930068 0.53511291
0.87997092 0.36004853 0.54120145
0.90018614 0.31850812 0.35708199
0.39818732 0.42897273 0.43562336
0.52511988 0.16384670 0.05135108
0.05232866 0.08816258 0.94860405
0.01366428 0.05049516 0.13604051
0.12282750 0.55800288 0.05241247
0.60780585 0.66065897 0.13148859
0.62984596 0.66931008 0.95224873
0.34646719 0.36301473 0.25140467
0.10701869 0.82605075 0.31691261
0.69845254 0.71914024 0.17778222
0.26198256 0.21361909 0.27880136
0.73420902 0.74990389 0.26485283
position of ions in cartesian coordinates (Angst):
2.87409304 2.91453511 6.31493753
2.78497670 3.04826867 9.54170165
0.33357108 0.72382113 8.26988849
4.02300177 4.19635345 0.73052170
1.60948521 1.80023200 17.79440554
1.47793676 1.60923086 2.57153123
3.74563404 3.93648804 8.00898813
1.25616905 4.29333280 6.28410143
1.43463068 4.44972093 9.83150107
4.16865984 1.70564710 9.94336435
4.26442480 1.50885896 6.56058170
1.88632085 2.03215964 8.00360344
2.48763465 0.77618606 0.94346107
0.24789499 0.41764995 17.42847455
0.06473138 0.23920921 2.49943964
0.58186703 2.64341030 0.96296173
2.87934042 3.12971992 2.41580831
2.98375037 3.17070256 17.49543738
1.64130863 1.71969879 4.61899766
0.50697643 3.91322544 5.82255932
3.30875826 3.40676148 3.26635006
1.24108212 1.01197131 5.12235047
3.47814636 3.55249720 4.86607748
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7480
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7480
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7485
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7485
maximum and minimum number of plane-waves per node : 7491 7480
maximum number of plane-waves: 7491
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 29
IXMIN= -8 IYMIN= -8 IZMIN= -29
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 32 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 87193. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3242. kBytes
fftplans : 7234. kBytes
grid : 15464. kBytes
one-center: 357. kBytes
wavefun : 30896. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 166.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1357
Maximum index for augmentation-charges 2739 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.238
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.2464287E+04 (-0.6431697E+04)
number of electron 166.0000000 magnetization
augmentation part 166.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4075.42744329
-Hartree energ DENC = -20013.22190652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 713.08279090
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = -0.00605146
eigenvalues EBANDS = 589.48549811
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2464.28680680 eV
energy without entropy = 2464.29285826 energy(sigma->0) = 2464.28882395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.2105012E+04 (-0.2032547E+04)
number of electron 166.0000000 magnetization
augmentation part 166.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4075.42744329
-Hartree energ DENC = -20013.22190652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 713.08279090
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = -0.00414349
eigenvalues EBANDS = -1515.52840360
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 359.27481306 eV
energy without entropy = 359.27895655 energy(sigma->0) = 359.27619422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1100
total energy-change (2. order) :-0.4650105E+03 (-0.4531622E+03)
number of electron 166.0000000 magnetization
augmentation part 166.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4075.42744329
-Hartree energ DENC = -20013.22190652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 713.08279090
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00605487
eigenvalues EBANDS = -1980.54914407
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.73572904 eV
energy without entropy = -105.74178391 energy(sigma->0) = -105.73774733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.4184327E+02 (-0.4115153E+02)
number of electron 166.0000000 magnetization
augmentation part 166.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4075.42744329
-Hartree energ DENC = -20013.22190652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 713.08279090
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00995581
eigenvalues EBANDS = -2022.39631432
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.57899836 eV
energy without entropy = -147.58895417 energy(sigma->0) = -147.58231696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1534949E+01 (-0.1525241E+01)
number of electron 165.9999802 magnetization
augmentation part 56.3740341 magnetization
Broyden mixing:
rms(total) = 0.28408E+01 rms(broyden)= 0.28382E+01
rms(prec ) = 0.31597E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4075.42744329
-Hartree energ DENC = -20013.22190652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 713.08279090
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00993571
eigenvalues EBANDS = -2023.93124317
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.11394731 eV
energy without entropy = -149.12388302 energy(sigma->0) = -149.11725922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.2298337E+02 (-0.8491503E+01)
number of electron 165.9999831 magnetization
augmentation part 53.5671078 magnetization
Broyden mixing:
rms(total) = 0.10972E+01 rms(broyden)= 0.10947E+01
rms(prec ) = 0.11374E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9010
0.9010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4075.42744329
-Hartree energ DENC = -20192.55462800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.93539523
PAW double counting = 16047.68433468 -16278.72304936
entropy T*S EENTRO = 0.03197305
eigenvalues EBANDS = -1851.25555846
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.13057237 eV
energy without entropy = -126.16254543 energy(sigma->0) = -126.14123006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.2162550E+00 (-0.1076240E+01)
number of electron 165.9999828 magnetization
augmentation part 53.6346923 magnetization
Broyden mixing:
rms(total) = 0.67106E+00 rms(broyden)= 0.67095E+00
rms(prec ) = 0.69941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3280
1.1300 1.5260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4075.42744329
-Hartree energ DENC = -20193.64379043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.41399251
PAW double counting = 17507.64872234 -17742.30651437
entropy T*S EENTRO = 0.01961891
eigenvalues EBANDS = -1846.22981678
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.34682734 eV
energy without entropy = -126.36644625 energy(sigma->0) = -126.35336698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.2296837E+00 (-0.1439250E+00)
number of electron 165.9999826 magnetization
augmentation part 53.7408747 magnetization
Broyden mixing:
rms(total) = 0.19374E+00 rms(broyden)= 0.19362E+00
rms(prec ) = 0.21575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4068
2.2953 0.9626 0.9626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4075.42744329
-Hartree energ DENC = -20189.87503043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.81307119
PAW double counting = 18852.50041301 -19093.24377755
entropy T*S EENTRO = 0.02457974
eigenvalues EBANDS = -1843.08736007
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.11714363 eV
energy without entropy = -126.14172337 energy(sigma->0) = -126.12533688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.4118232E-01 (-0.2251948E-01)
number of electron 165.9999826 magnetization
augmentation part 53.6196505 magnetization
Broyden mixing:
rms(total) = 0.78268E-01 rms(broyden)= 0.78022E-01
rms(prec ) = 0.10020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2224
2.3154 0.9530 0.9530 0.6681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4075.42744329
-Hartree energ DENC = -20205.00512008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.47295518
PAW double counting = 19446.11492625 -19688.63308090
entropy T*S EENTRO = 0.00008325
eigenvalues EBANDS = -1826.77668549
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.07596131 eV
energy without entropy = -126.07604456 energy(sigma->0) = -126.07598906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.6617806E-03 (-0.6951038E-02)
number of electron 165.9999827 magnetization
augmentation part 53.6445798 magnetization
Broyden mixing:
rms(total) = 0.51408E-01 rms(broyden)= 0.51152E-01
rms(prec ) = 0.63898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1702
2.3639 1.1077 0.9969 0.9969 0.3859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4075.42744329
-Hartree energ DENC = -20206.05288367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.51154515
PAW double counting = 19461.49897928 -19704.32628328
entropy T*S EENTRO = 0.02477466
eigenvalues EBANDS = -1825.48371572
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.07662309 eV
energy without entropy = -126.10139775 energy(sigma->0) = -126.08488131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.1719243E-02 (-0.2170786E-02)
number of electron 165.9999826 magnetization
augmentation part 53.6222973 magnetization
Broyden mixing:
rms(total) = 0.26142E-01 rms(broyden)= 0.26123E-01
rms(prec ) = 0.33080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2066
2.3437 1.8084 0.9108 0.9108 0.8438 0.4220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4075.42744329
-Hartree energ DENC = -20210.18868946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.59366486
PAW double counting = 19485.79586144 -19728.92970754
entropy T*S EENTRO = 0.01735839
eigenvalues EBANDS = -1821.11435202
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.07490385 eV
energy without entropy = -126.09226224 energy(sigma->0) = -126.08068998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.8008831E-03 (-0.5812521E-03)
number of electron 165.9999826 magnetization
augmentation part 53.6141354 magnetization
Broyden mixing:
rms(total) = 0.14585E-01 rms(broyden)= 0.14566E-01
rms(prec ) = 0.19576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
2.3933 2.3933 0.9803 0.9803 0.9053 0.7568 0.4281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4075.42744329
-Hartree energ DENC = -20213.50814393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.62005779
PAW double counting = 19476.35786899 -19719.71844467
entropy T*S EENTRO = 0.01491050
eigenvalues EBANDS = -1817.59291389
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.07570473 eV
energy without entropy = -126.09061523 energy(sigma->0) = -126.08067490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.6507135E-03 (-0.2044681E-03)
number of electron 165.9999826 magnetization
augmentation part 53.6187586 magnetization
Broyden mixing:
rms(total) = 0.65204E-02 rms(broyden)= 0.65126E-02
rms(prec ) = 0.11076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2486
2.4561 2.4561 1.0085 1.0085 0.9048 0.8654 0.8654 0.4237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4075.42744329
-Hartree energ DENC = -20216.14070364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.61094119
PAW double counting = 19466.48122559 -19709.98427677
entropy T*S EENTRO = 0.01511045
eigenvalues EBANDS = -1814.80961276
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.07635545 eV
energy without entropy = -126.09146590 energy(sigma->0) = -126.08139226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.6972555E-03 (-0.4788268E-04)
number of electron 165.9999826 magnetization
augmentation part 53.6204510 magnetization
Broyden mixing:
rms(total) = 0.43411E-02 rms(broyden)= 0.43334E-02
rms(prec ) = 0.77569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2996
2.7987 2.3833 1.4428 0.9314 0.9314 0.9954 0.9954 0.7929 0.4251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4075.42744329
-Hartree energ DENC = -20218.05808900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.61555457
PAW double counting = 19459.67517331 -19703.17718344
entropy T*S EENTRO = 0.01431107
eigenvalues EBANDS = -1812.89777970
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.07705270 eV
energy without entropy = -126.09136377 energy(sigma->0) = -126.08182306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.8430114E-03 (-0.2875022E-04)
number of electron 165.9999826 magnetization
augmentation part 53.6199543 magnetization
Broyden mixing:
rms(total) = 0.26474E-02 rms(broyden)= 0.26457E-02
rms(prec ) = 0.46138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3570
3.1558 2.3995 2.0358 1.0002 1.0002 0.9831 0.8952 0.8952 0.7799 0.4250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4075.42744329
-Hartree energ DENC = -20220.50322068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.63583123
PAW double counting = 19455.56402928 -19699.02888203
entropy T*S EENTRO = 0.01481173
eigenvalues EBANDS = -1810.51142573
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.07789571 eV
energy without entropy = -126.09270744 energy(sigma->0) = -126.08283296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6176478E-03 (-0.1261513E-04)
number of electron 165.9999826 magnetization
augmentation part 53.6202203 magnetization
Broyden mixing:
rms(total) = 0.18479E-02 rms(broyden)= 0.18472E-02
rms(prec ) = 0.27273E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4620
3.9723 2.4399 2.2542 1.4737 0.4250 0.9781 0.9781 0.8882 0.8882 0.9728
0.8111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4075.42744329
-Hartree energ DENC = -20222.07376428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.64360108
PAW double counting = 19454.08954091 -19697.52237405
entropy T*S EENTRO = 0.01473703
eigenvalues EBANDS = -1808.98121454
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.07851336 eV
energy without entropy = -126.09325040 energy(sigma->0) = -126.08342571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.4157598E-03 (-0.7587625E-05)
number of electron 165.9999826 magnetization
augmentation part 53.6200667 magnetization
Broyden mixing:
rms(total) = 0.86928E-03 rms(broyden)= 0.86790E-03
rms(prec ) = 0.11400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5475
4.8473 2.5466 2.4417 1.6073 0.4250 1.2223 0.9755 0.8297 0.9456 0.9456
0.8916 0.8916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4075.42744329
-Hartree energ DENC = -20223.19062877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.65027413
PAW double counting = 19455.26964039 -19698.68188715
entropy T*S EENTRO = 0.01465390
eigenvalues EBANDS = -1807.89194211
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.07892912 eV
energy without entropy = -126.09358302 energy(sigma->0) = -126.08381376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1012742E-03 (-0.2081566E-05)
number of electron 165.9999826 magnetization
augmentation part 53.6201122 magnetization
Broyden mixing:
rms(total) = 0.50145E-03 rms(broyden)= 0.50109E-03
rms(prec ) = 0.59450E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6114
5.6456 2.7830 2.4457 1.7397 1.5365 0.4250 0.9122 0.9122 0.9404 0.9404
0.8152 0.9259 0.9259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4075.42744329
-Hartree energ DENC = -20223.53701785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.65122210
PAW double counting = 19456.34910801 -19699.75466981
entropy T*S EENTRO = 0.01463915
eigenvalues EBANDS = -1807.55327248
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.07903040 eV
energy without entropy = -126.09366955 energy(sigma->0) = -126.08391011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2628739E-04 (-0.4743464E-06)
number of electron 165.9999826 magnetization
augmentation part 53.6201485 magnetization
Broyden mixing:
rms(total) = 0.21337E-03 rms(broyden)= 0.21315E-03
rms(prec ) = 0.25130E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6496
6.2559 2.9652 2.4275 2.1403 1.4067 0.4250 1.0315 1.0315 0.9537 0.8113
0.9247 0.9247 0.8986 0.8986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4075.42744329
-Hartree energ DENC = -20223.65126855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.65108775
PAW double counting = 19456.83406251 -19700.24003442
entropy T*S EENTRO = 0.01464452
eigenvalues EBANDS = -1807.43850897
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.07905668 eV
energy without entropy = -126.09370121 energy(sigma->0) = -126.08393819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.5195772E-05 (-0.2089469E-06)
number of electron 165.9999826 magnetization
augmentation part 53.6201485 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4075.42744329
-Hartree energ DENC = -20223.68963310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.65114297
PAW double counting = 19456.94770729 -19700.35462600
entropy T*S EENTRO = 0.01462529
eigenvalues EBANDS = -1807.39923882
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.07906188 eV
energy without entropy = -126.09368717 energy(sigma->0) = -126.08393698
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201
(the norm of the test charge is 1.0000)
1-104.8965 2-105.2201 3-104.8552 4-105.5381 5-105.8559
6-105.8203 7 -73.3872 8 -73.6346 9 -72.9509 10 -73.0023
11 -72.1972 12 -73.3955 13 -74.1690 14 -73.5683 15 -73.1369
16 -74.1260 17 -74.3977 18 -73.5439 19 -74.1911 20 -38.0344
21 -38.0198 22 -37.8434 23 -34.6081
E-fermi : 0.9233 XC(G=0): -7.5731 alpha+bet : -7.8883
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9975 2.00000
2 -20.8603 2.00000
3 -20.6928 2.00000
4 -20.5447 2.00000
5 -20.3818 2.00000
6 -20.3787 2.00000
7 -20.2882 2.00000
8 -20.2761 2.00000
9 -20.2579 2.00000
10 -20.2089 2.00000
11 -20.1759 2.00000
12 -20.1500 2.00000
13 -20.1331 2.00000
14 -20.0750 2.00000
15 -19.9454 2.00000
16 -19.9415 2.00000
17 -19.8532 2.00000
18 -19.8103 2.00000
19 -19.7581 2.00000
20 -19.6152 2.00000
21 -19.5649 2.00000
22 -19.5285 2.00000
23 -19.5178 2.00000
24 -19.4761 2.00000
25 -19.3789 2.00000
26 -19.3053 2.00000
27 -19.2733 2.00000
28 -19.2610 2.00000
29 -19.1649 2.00000
30 -19.1496 2.00000
31 -18.5030 2.00000
32 -18.0620 2.00000
33 -17.5532 2.00000
34 -17.3684 2.00000
35 -16.8907 2.00000
36 -16.4399 2.00000
37 -15.9108 2.00000
38 -15.6809 2.00000
39 -15.6704 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
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Alpha Z 318.36064 318.36064 318.36064
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-.651E+02 0.583E+02 -.112E+04 0.769E+02 -.686E+02 0.113E+04 -.118E+02 0.103E+02 -.195E+02 0.112E-03 -.107E-03 0.158E-02
-.362E+02 0.636E+02 -.359E+02 0.445E+02 -.718E+02 0.217E+02 -.839E+01 0.817E+01 0.141E+02 -.245E-03 0.236E-03 0.179E-02
0.369E+02 0.491E+02 -.511E+03 -.363E+02 -.515E+02 0.507E+03 -.714E+00 0.227E+01 0.465E+01 0.691E-04 0.253E-04 0.934E-03
-.478E+02 0.532E+02 0.512E+03 0.485E+02 -.565E+02 -.509E+03 -.547E+00 0.325E+01 -.302E+01 0.317E-03 -.267E-03 0.691E-03
0.626E+02 0.640E+02 0.111E+04 -.736E+02 -.753E+02 -.113E+04 0.109E+02 0.112E+02 0.192E+02 -.548E-03 -.554E-03 -.755E-03
0.749E+02 0.699E+02 -.104E+02 -.855E+02 -.798E+02 0.252E+02 0.106E+02 0.992E+01 -.148E+02 -.440E-05 0.431E-04 -.110E-03
0.591E+02 -.431E+02 0.497E+03 -.629E+02 0.428E+02 -.492E+03 0.368E+01 0.347E+00 -.418E+01 -.246E-03 0.299E-03 0.701E-03
-.474E+02 -.580E+02 0.103E+03 0.398E+02 0.578E+02 -.127E+03 0.771E+01 0.225E+00 0.244E+02 -.156E-03 -.279E-03 -.173E-03
-.596E+02 -.595E+02 0.108E+04 0.711E+02 0.712E+02 -.110E+04 -.115E+02 -.116E+02 0.180E+02 0.470E-03 0.486E-03 -.374E-03
0.867E+01 0.531E+01 -.388E+02 0.475E+01 0.198E+02 0.357E+02 -.124E+02 -.235E+02 0.180E+01 0.302E-03 0.394E-03 0.558E-03
0.598E+02 0.234E+02 0.411E+02 -.673E+02 -.272E+02 -.457E+02 0.674E+01 0.332E+01 0.421E+01 0.238E-04 -.260E-04 0.320E-03
-.362E+02 -.245E+02 -.609E+02 0.394E+02 0.267E+02 0.673E+02 -.335E+01 -.223E+01 -.641E+01 -.116E-03 -.803E-04 -.194E-03
0.341E+02 0.559E+02 -.306E+02 -.387E+02 -.638E+02 0.362E+02 0.364E+01 0.639E+01 -.482E+01 0.716E-04 0.102E-03 0.156E-03
-.229E+02 -.250E+02 0.411E+02 0.242E+02 0.263E+02 -.431E+02 -.688E+00 -.822E+00 0.167E+01 -.546E-04 -.293E-04 0.181E-03
-----------------------------------------------------------------------------------------------
0.205E+02 0.172E+02 -.191E+02 0.853E-13 0.110E-12 -.128E-12 -.206E+02 -.172E+02 0.191E+02 -.187E-03 0.284E-03 0.200E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.87409 2.91454 6.31494 -0.501630 -0.410731 0.526609
2.78498 3.04827 9.54170 -0.272409 -0.134323 -0.489178
0.33357 0.72382 8.26989 -0.008673 0.114040 -0.282688
4.02300 4.19635 0.73052 0.009687 -0.012857 0.023318
1.60949 1.80023 17.79441 -0.022420 -0.007879 -0.003112
1.47794 1.60923 2.57153 0.103814 0.081415 0.380498
3.74563 3.93649 8.00899 -0.087903 0.067372 -0.131598
1.25617 4.29333 6.28410 1.290338 0.452508 0.845196
1.43463 4.44972 9.83150 -0.191597 0.012946 0.017019
4.16866 1.70565 9.94336 -0.033491 -0.045689 0.061697
4.26442 1.50886 6.56058 -0.095682 -0.057344 -0.044856
1.88632 2.03216 8.00360 -0.079100 -0.093063 -0.003179
2.48763 0.77619 0.94346 0.065412 -0.052702 -0.013324
0.24789 0.41765 17.42847 -0.060487 -0.064495 0.066046
0.06473 0.23921 2.49944 -0.071768 -0.067081 0.036603
0.58187 2.64341 0.96296 -0.031788 0.048168 -0.001416
2.87934 3.12972 2.41581 0.063857 0.021590 0.265158
2.98375 3.17070 17.49544 0.062344 0.054910 0.067678
1.64131 1.71970 4.61900 1.059133 1.641967 -1.277082
0.50698 3.91323 5.82256 -0.701390 -0.478189 -0.392620
3.30876 3.40676 3.26635 -0.114248 -0.060125 -0.098533
1.24108 1.01197 5.12235 -0.926827 -1.521308 0.837669
3.47815 3.55250 4.86608 0.544828 0.510869 -0.389906
-----------------------------------------------------------------------------------
total drift: -0.006048 0.009300 -0.001828
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -126.0790618790 eV
energy without entropy= -126.0936871685 energy(sigma->0) = -126.08393698
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 17.1 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.847 0.876 10.123 11.846
2 0.878 0.903 10.119 11.900
3 0.791 0.814 10.145 11.750
4 0.783 0.812 10.150 11.746
5 0.883 0.897 10.117 11.897
6 0.817 0.850 10.151 11.818
7 1.260 2.859 0.003 4.122
8 1.256 2.893 0.009 4.158
9 1.275 2.763 0.003 4.041
10 1.277 2.761 0.004 4.042
11 1.268 2.812 0.003 4.083
12 1.261 2.848 0.003 4.112
13 1.259 2.867 0.003 4.130
14 1.278 2.756 0.004 4.038
15 1.270 2.800 0.003 4.073
16 1.260 2.862 0.003 4.125
17 1.252 2.893 0.008 4.153
18 1.277 2.759 0.003 4.039
19 1.251 2.903 0.008 4.163
20 0.160 0.006 0.000 0.167
21 0.146 0.006 0.000 0.152
22 0.153 0.007 0.000 0.161
23 0.145 0.000 0.000 0.146
--------------------------------------------------
tot 22.05 41.95 60.87 124.86
total amount of memory used by VASP MPI-rank0 87193. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3242. kBytes
fftplans : 7234. kBytes
grid : 15464. kBytes
one-center: 357. kBytes
wavefun : 30896. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 77.310
User time (sec): 62.515
System time (sec): 14.795
Elapsed time (sec): 77.304
Maximum memory used (kb): 548492.
Average memory used (kb): N/A
Minor page faults: 187248
Major page faults: 0
Voluntary context switches: 1032