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 2025.02.05 22:51:38
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 60
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 = 1.11 0.75 0.73 0.82 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
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= 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 N 08Apr2002
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= 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 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 B 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= 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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 = 22.11
optimisation between [QCUT,QGAM] = [ 10.17, 20.34] = [ 28.97,115.86] Ry
Optimized for a Real-space Cutoff 1.19 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.171 53.033 0.46E-03 0.34E-03 0.19E-06
0 7 10.171 34.740 0.46E-03 0.33E-03 0.19E-06
1 7 10.171 30.949 0.41E-03 0.76E-03 0.13E-06
1 7 10.171 19.518 0.38E-03 0.69E-03 0.12E-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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE B 06Sep2000 :
energy of atom 4 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 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 0.241 0.069 0.398- 28 0.90 35 1.20 10 1.39 36 1.51 2 1.87 29 1.91 33 1.96 15 1.98
2 0.322 0.030 0.127- 17 1.80 1 1.87 28 2.18
3 0.391 0.292 0.738- 41 1.31 19 2.27
4 0.809 0.047 0.019- 31 1.33 30 2.12 22 2.22
5 0.445 0.715 0.642- 8 1.56 39 1.67 23 1.83
6 0.719 0.236 0.859- 34 1.04 13 1.49 25 1.76
7 0.023 0.596 0.304- 18 1.40 9 2.29
8 0.395 0.754 0.855- 5 1.56 14 1.85 23 2.43
9 0.739 0.609 0.184- 43 0.63 11 1.02 7 2.29 18 2.58
10 0.288 0.115 0.516- 15 0.61 35 1.33 1 1.39 36 1.51 29 1.76 33 1.83 28 1.85 12 2.49
11 0.689 0.590 0.033- 43 0.89 9 1.02
12 0.387 0.164 0.889- 24 1.90 15 2.09 29 2.18 10 2.49
13 0.840 0.232 0.644- 6 1.49 34 1.57
14 0.473 0.790 0.130- 8 1.85
15 0.312 0.137 0.539- 10 0.61 35 1.71 29 1.88 1 1.98 12 2.09 33 2.18 24 2.48
16 0.985 0.872 0.558-
17 0.374 0.961 0.165- 2 1.80
18 0.997 0.543 0.229- 7 1.40 9 2.58
19 0.400 0.352 0.047- 26 0.61 3 2.27 21 2.44
20 0.512 0.923 0.661-
21 0.718 0.346 0.051- 26 2.22 19 2.44
22 0.851 0.070 0.410- 31 1.01 38 1.03 30 1.79 4 2.22
23 0.257 0.673 0.710- 5 1.83 8 2.43
24 0.140 0.162 0.908- 32 1.40 12 1.90 15 2.48
25 0.824 0.247 0.144- 6 1.76
26 0.436 0.347 0.145- 19 0.61 21 2.22
27 0.809 0.878 0.129-
28 0.250 0.043 0.511- 1 0.90 33 1.50 10 1.85 2 2.18
29 0.389 0.117 0.224- 36 0.44 10 1.76 15 1.88 1 1.91 12 2.18
30 0.706 0.052 0.655- 22 1.79 4 2.12
31 0.843 0.046 0.258- 22 1.01 4 1.33
32 0.027 0.135 0.752- 24 1.40
33 0.384 0.061 0.695- 28 1.50 10 1.83 1 1.96 15 2.18
34 0.707 0.271 0.767- 6 1.04 13 1.57
35 0.154 0.108 0.366- 1 1.20 10 1.33 15 1.71
36 0.341 0.109 0.249- 29 0.44 10 1.51 1 1.51
37 0.601 0.091 0.466-
38 0.953 0.095 0.377- 22 1.03
39 0.481 0.712 0.337- 5 1.67
40 0.262 0.688 0.319-
41 0.494 0.331 0.685- 3 1.31
42 0.883 0.416 0.697-
43 0.745 0.584 0.174- 9 0.63 11 0.89
44 0.551 0.649 0.044-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 5.4186300000
B/A-ratio = 1.4142135558
C/A-ratio = 4.6739120405
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 5.4186300000)
A2 = ( 7.6631000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 : 1051.6326
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
position of ions in fractional coordinates (direct lattice)
0.240550620 0.068931330 0.397575760
0.322258450 0.030316450 0.126744240
0.390602120 0.291661630 0.737585990
0.808579280 0.046840350 0.018515710
0.444801390 0.715118660 0.641738570
0.718870610 0.235671800 0.859086180
0.023424100 0.595791130 0.304336410
0.395303310 0.753732370 0.855362480
0.739431320 0.608505930 0.184124790
0.288299790 0.115218650 0.515957200
0.688898400 0.589629730 0.033014900
0.386650290 0.164215670 0.889254340
0.839963200 0.232307610 0.643695290
0.473021660 0.790340090 0.129539400
0.312209050 0.137479050 0.538870520
0.985226000 0.871643570 0.557536260
0.373651410 0.961327550 0.165354720
0.997115170 0.543351110 0.229285900
0.400015820 0.351882930 0.046584740
0.512336330 0.923191560 0.660966410
0.717509840 0.346336430 0.050796580
0.850557500 0.069641340 0.410449020
0.256762260 0.673112330 0.710287000
0.139544620 0.162196670 0.907697770
0.823978100 0.246640320 0.143937660
0.435719660 0.347134210 0.145076020
0.808674260 0.877928840 0.129326390
0.250290480 0.042947150 0.511375270
0.388833480 0.116591460 0.223770810
0.706424770 0.051604000 0.655446450
0.843270850 0.046473580 0.258173060
0.026539090 0.134538880 0.752447090
0.383813760 0.061056870 0.695166690
0.706793520 0.271403620 0.766733380
0.153840710 0.107618040 0.365596380
0.340717130 0.109255160 0.249086410
0.600663140 0.090745250 0.465690140
0.953394680 0.094891840 0.376914390
0.480785780 0.712206610 0.337392230
0.262272190 0.688019810 0.319227650
0.494162300 0.331347940 0.684778640
0.883097880 0.415548170 0.697420500
0.744721460 0.583908710 0.174028010
0.550788330 0.648583730 0.044362600
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
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.061516164 0.000000000 0.000000000 0.333333333
Length of vectors
0.065247746 0.039484802 0.061516164
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.333333 2.000000
0.500000 0.000000 0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.061516 2.000000
0.065248 0.000000 0.061516 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 105
number of dos NEDOS = 301 number of ions NIONS = 44
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 141120
max r-space proj IRMAX = 2567 max aug-charges IRDMAX= 4686
dimension x,y,z NGX = 40 NGY = 126 NGZ = 28
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 56
support grid NGXF= 80 NGYF= 252 NGZF= 56
ions per type = 24 3 6 1 10
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.59 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 17.18 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. 12.50 41.30 8.84*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 60; 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 -0.00050
ROPT = -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= -0.134E-26a.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 = 28.09 14.00 16.00 10.81 1.00
Ionic Valenz
ZVAL = 4.00 5.00 6.00 3.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.75 0.73 0.82 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 160.0000 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 = 0.24E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 23.90 161.29
Fermi-wavevector in a.u.,A,eV,Ry = 0.873964 1.651552 10.392305 0.763813
Thomas-Fermi vector in A = 1.993428
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 25
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 : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.06524775 0.00000000 0.00000000 0.167
0.00000000 0.00000000 0.06151616 0.333
0.06524775 0.00000000 0.06151616 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.50000000 0.00000000 0.00000000 0.167
0.00000000 0.00000000 0.33333333 0.333
0.50000000 0.00000000 0.33333333 0.333
position of ions in fractional coordinates (direct lattice)
0.24055062 0.06893133 0.39757576
0.32225845 0.03031645 0.12674424
0.39060212 0.29166163 0.73758599
0.80857928 0.04684035 0.01851571
0.44480139 0.71511866 0.64173857
0.71887061 0.23567180 0.85908618
0.02342410 0.59579113 0.30433641
0.39530331 0.75373237 0.85536248
0.73943132 0.60850593 0.18412479
0.28829979 0.11521865 0.51595720
0.68889840 0.58962973 0.03301490
0.38665029 0.16421567 0.88925434
0.83996320 0.23230761 0.64369529
0.47302166 0.79034009 0.12953940
0.31220905 0.13747905 0.53887052
0.98522600 0.87164357 0.55753626
0.37365141 0.96132755 0.16535472
0.99711517 0.54335111 0.22928590
0.40001582 0.35188293 0.04658474
0.51233633 0.92319156 0.66096641
0.71750984 0.34633643 0.05079658
0.85055750 0.06964134 0.41044902
0.25676226 0.67311233 0.71028700
0.13954462 0.16219667 0.90769777
0.82397810 0.24664032 0.14393766
0.43571966 0.34713421 0.14507602
0.80867426 0.87792884 0.12932639
0.25029048 0.04294715 0.51137527
0.38883348 0.11659146 0.22377081
0.70642477 0.05160400 0.65544645
0.84327085 0.04647358 0.25817306
0.02653909 0.13453888 0.75244709
0.38381376 0.06105687 0.69516669
0.70679352 0.27140362 0.76673338
0.15384071 0.10761804 0.36559638
0.34071713 0.10925516 0.24908641
0.60066314 0.09074525 0.46569014
0.95339468 0.09489184 0.37691439
0.48078578 0.71220661 0.33739223
0.26227219 0.68801981 0.31922765
0.49416230 0.33134794 0.68477864
0.88309788 0.41554817 0.69742050
0.74472146 0.58390871 0.17402801
0.55078833 0.64858373 0.04436260
position of ions in cartesian coordinates (Angst):
1.84336346 1.74576865 2.15431594
2.46949873 0.76780048 0.68678014
2.99322311 7.38668077 3.99670557
6.19622388 1.18628807 0.10032978
3.40855753 18.11123821 3.47734387
5.50877737 5.96867114 4.65507015
0.17950122 15.08912532 1.64908640
3.02924879 19.08917675 4.63489280
5.66633615 15.41114288 0.99770411
2.20927012 2.91805057 2.79578116
5.27909733 14.93308047 0.17889553
2.96293984 4.15895890 4.81854024
6.43672200 5.88346899 3.48794661
3.62481228 20.01631119 0.70192608
2.39248917 3.48182192 2.91993997
7.54988536 22.07541938 3.02108270
2.86332812 24.34677380 0.89599605
7.64099326 13.76101888 1.24241546
3.06536123 8.91185746 0.25242547
3.92608453 23.38093409 3.58153242
5.49834965 8.77138569 0.27524787
6.51790718 1.76375051 2.22407137
1.96759487 17.04737749 3.84878245
1.06934438 4.10782530 4.91847837
6.31422658 6.24646207 0.77994492
3.33896333 8.79159043 0.78611327
6.19695172 22.23460139 0.70077186
1.91800098 1.08768811 2.77095338
2.97966984 2.95281863 1.21253122
5.41340365 1.30693322 3.55162180
6.46206885 1.17699918 1.39894429
0.20337170 3.40735858 4.07723238
2.94120322 1.54633850 3.76685108
5.41622942 6.87362236 4.15464449
1.17889674 2.72555600 1.98103151
2.61094944 2.76701803 1.34970709
4.60294171 2.29823235 2.52340256
7.30595877 2.40324972 2.04235962
3.68430951 18.03748705 1.82820366
2.00981802 17.42492731 1.72977652
3.78681512 8.39178420 3.71056208
6.76726736 10.52425606 3.77906364
5.70687502 14.78818877 0.94299340
4.22074605 16.42616126 0.24038452
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 19131
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 19076
k-point 3 : 0.0000 0.0000 0.3333 plane waves: 19122
k-point 4 : 0.5000 0.0000 0.3333 plane waves: 19062
maximum and minimum number of plane-waves per node : 19131 19062
maximum number of plane-waves: 19131
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 8
IXMIN= -12 IYMIN= -41 IZMIN= -9
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 36 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 129869. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5264. kBytes
fftplans : 13813. kBytes
grid : 37078. kBytes
one-center: 135. kBytes
wavefun : 43579. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 17
(NGX = 80 NGY =252 NGZ = 56)
gives a total of 35275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 160.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2445
Maximum index for augmentation-charges 1558 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.174
Maximum number of real-space cells 3x 1x 5
Maximum number of reciprocal cells 2x 6x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) : 0.1665701E+04 (-0.5692996E+04)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -12931.97895362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 30.50692703
PAW double counting = 4873.90638680 -4465.26605717
entropy T*S EENTRO = 0.02318256
eigenvalues EBANDS = -401.94385592
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1665.70090988 eV
energy without entropy = 1665.67772732 energy(sigma->0) = 1665.69318236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) :-0.1144163E+04 (-0.1094309E+04)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -12931.97895362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 30.50692703
PAW double counting = 4873.90638680 -4465.26605717
entropy T*S EENTRO = -0.00024062
eigenvalues EBANDS = -1546.08334137
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 521.53800124 eV
energy without entropy = 521.53824187 energy(sigma->0) = 521.53808145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1257
total energy-change (2. order) :-0.2033350E+03 (-0.1950682E+03)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -12931.97895362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 30.50692703
PAW double counting = 4873.90638680 -4465.26605717
entropy T*S EENTRO = 0.00934413
eigenvalues EBANDS = -1749.42788794
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 318.20303944 eV
energy without entropy = 318.19369530 energy(sigma->0) = 318.19992473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1221
total energy-change (2. order) :-0.1203304E+02 (-0.1119237E+02)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -12931.97895362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 30.50692703
PAW double counting = 4873.90638680 -4465.26605717
entropy T*S EENTRO = -0.00786786
eigenvalues EBANDS = -1761.44371488
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 306.17000050 eV
energy without entropy = 306.17786836 energy(sigma->0) = 306.17262312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1221
total energy-change (2. order) :-0.5737771E+00 (-0.5476443E+00)
number of electron 159.9999991 magnetization
augmentation part -0.6708116 magnetization
Broyden mixing:
rms(total) = 0.21824E+03 rms(broyden)= 0.21824E+03
rms(prec ) = 0.21827E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -12931.97895362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 30.50692703
PAW double counting = 4873.90638680 -4465.26605717
entropy T*S EENTRO = -0.00508138
eigenvalues EBANDS = -1762.02027844
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 305.59622342 eV
energy without entropy = 305.60130480 energy(sigma->0) = 305.59791721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) :-0.5271531E+01 (-0.1222229E+03)
number of electron 159.9999951 magnetization
augmentation part -2.6239942 magnetization
Broyden mixing:
rms(total) = 0.14512E+02 rms(broyden)= 0.14510E+02
rms(prec ) = 0.16736E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0473
1.0473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13748.36518421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.10617067
PAW double counting = 3633693.74571813 -3633298.68665911
entropy T*S EENTRO = -0.04672052
eigenvalues EBANDS = -961.88191300
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.32469215 eV
energy without entropy = 300.37141267 energy(sigma->0) = 300.34026566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1587
total energy-change (2. order) :-0.1030494E+04 (-0.1615433E+04)
number of electron 159.9999979 magnetization
augmentation part 1.4354104 magnetization
Broyden mixing:
rms(total) = 0.41411E+02 rms(broyden)= 0.41411E+02
rms(prec ) = 0.44453E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6473
1.0857 0.2089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -12458.69021650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.16929628
PAW double counting = 4045297.63855592 -4044904.33405696
entropy T*S EENTRO = 0.00689645
eigenvalues EBANDS = -3278.41352611
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -730.16977072 eV
energy without entropy = -730.17666717 energy(sigma->0) = -730.17206954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1065
total energy-change (2. order) : 0.8542964E+03 (-0.1404430E+03)
number of electron 159.9999992 magnetization
augmentation part 1.0690130 magnetization
Broyden mixing:
rms(total) = 0.39479E+02 rms(broyden)= 0.39479E+02
rms(prec ) = 0.41626E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4522
1.0712 0.1428 0.1428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -12952.68663097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.96145788
PAW double counting = 4354853.44927979 -4354460.32433443
entropy T*S EENTRO = -0.00423421
eigenvalues EBANDS = -1928.72220344
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 124.12661482 eV
energy without entropy = 124.13084903 energy(sigma->0) = 124.12802622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1158
total energy-change (2. order) :-0.2550568E+02 (-0.2196131E+02)
number of electron 159.9999997 magnetization
augmentation part 0.7432084 magnetization
Broyden mixing:
rms(total) = 0.38789E+02 rms(broyden)= 0.38789E+02
rms(prec ) = 0.40776E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3339
1.0685 0.1070 0.1070 0.0531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -12945.90810848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.58300039
PAW double counting = 4393765.04361258 -4393371.80137808
entropy T*S EENTRO = 0.00911606
eigenvalues EBANDS = -1960.75858757
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 98.62093510 eV
energy without entropy = 98.61181904 energy(sigma->0) = 98.61789641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1131
total energy-change (2. order) : 0.3658363E+01 (-0.1449738E+01)
number of electron 159.9999998 magnetization
augmentation part 0.7146184 magnetization
Broyden mixing:
rms(total) = 0.39177E+02 rms(broyden)= 0.39177E+02
rms(prec ) = 0.41141E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3831
1.0642 0.2460 0.2460 0.1797 0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -12954.50014778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.83044667
PAW double counting = 4426625.76345167 -4426232.63987210
entropy T*S EENTRO = 0.03342798
eigenvalues EBANDS = -1948.66128876
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.27929788 eV
energy without entropy = 102.24586989 energy(sigma->0) = 102.26815522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1050
total energy-change (2. order) : 0.5801861E+02 (-0.2656981E+00)
number of electron 159.9999995 magnetization
augmentation part 0.3527435 magnetization
Broyden mixing:
rms(total) = 0.34909E+02 rms(broyden)= 0.34909E+02
rms(prec ) = 0.36649E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4066
1.0779 0.2771 0.2886 0.2886 0.2536 0.2536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -12992.75486947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.40696382
PAW double counting = 4296518.18363932 -4296124.91489119
entropy T*S EENTRO = -0.03428468
eigenvalues EBANDS = -1852.04193141
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 160.29790658 eV
energy without entropy = 160.33219127 energy(sigma->0) = 160.30933481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1077
total energy-change (2. order) : 0.8491242E+02 (-0.1752238E+01)
number of electron 159.9999994 magnetization
augmentation part 0.0767885 magnetization
Broyden mixing:
rms(total) = 0.31933E+02 rms(broyden)= 0.31933E+02
rms(prec ) = 0.33553E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5018
1.0098 0.3566 0.3566 0.5354 0.5354 0.3596 0.3596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13045.40398559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.36393273
PAW double counting = 4292314.63151711 -4291921.85895391
entropy T*S EENTRO = -0.02853473
eigenvalues EBANDS = -1714.94693410
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 245.21032170 eV
energy without entropy = 245.23885643 energy(sigma->0) = 245.21983328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.1869532E+02 (-0.7840963E+01)
number of electron 159.9999990 magnetization
augmentation part -0.1141272 magnetization
Broyden mixing:
rms(total) = 0.35889E+02 rms(broyden)= 0.35889E+02
rms(prec ) = 0.37034E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5177
1.0648 0.6723 0.6723 0.3685 0.3685 0.3674 0.3674 0.2603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13185.25022059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.19668174
PAW double counting = 4035254.27468053 -4034861.92286278
entropy T*S EENTRO = 0.04740969
eigenvalues EBANDS = -1556.89332805
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 263.90564075 eV
energy without entropy = 263.85823106 energy(sigma->0) = 263.88983752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1194
total energy-change (2. order) : 0.1385652E+03 (-0.3891331E+02)
number of electron 159.9999969 magnetization
augmentation part -0.3006910 magnetization
Broyden mixing:
rms(total) = 0.19022E+02 rms(broyden)= 0.19022E+02
rms(prec ) = 0.19459E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5408
0.8982 0.8653 0.8653 0.3727 0.3727 0.4671 0.3895 0.3895 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13279.77006253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.68998608
PAW double counting = 3910550.12198230 -3910158.78205042
entropy T*S EENTRO = -0.03715910
eigenvalues EBANDS = -1325.20509222
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 402.47088431 eV
energy without entropy = 402.50804341 energy(sigma->0) = 402.48327068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1095
total energy-change (2. order) : 0.4463722E+01 (-0.1538732E+02)
number of electron 159.9999958 magnetization
augmentation part -1.3622738 magnetization
Broyden mixing:
rms(total) = 0.18469E+02 rms(broyden)= 0.18468E+02
rms(prec ) = 0.18652E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5806
0.9828 0.9532 0.9532 0.3725 0.3725 0.5603 0.5603 0.3947 0.3947 0.2622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13366.71936250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.84265908
PAW double counting = 3351357.89903284 -3350967.25482064
entropy T*S EENTRO = -0.01190693
eigenvalues EBANDS = -1237.27427543
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 406.93460662 eV
energy without entropy = 406.94651355 energy(sigma->0) = 406.93857560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1113
total energy-change (2. order) :-0.6483077E+01 (-0.4685034E+01)
number of electron 159.9999963 magnetization
augmentation part -1.0078803 magnetization
Broyden mixing:
rms(total) = 0.29900E+02 rms(broyden)= 0.29900E+02
rms(prec ) = 0.30016E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6388
1.5699 1.0613 1.0613 0.3719 0.3719 0.5941 0.5941 0.3772 0.3772 0.3910
0.2574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13361.63668684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.83241531
PAW double counting = 2875307.03978274 -2874916.97824218
entropy T*S EENTRO = -0.01187148
eigenvalues EBANDS = -1249.24714774
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 400.45153000 eV
energy without entropy = 400.46340148 energy(sigma->0) = 400.45548716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1588566E+02 (-0.3984791E+01)
number of electron 159.9999972 magnetization
augmentation part -1.7702363 magnetization
Broyden mixing:
rms(total) = 0.53634E+02 rms(broyden)= 0.53634E+02
rms(prec ) = 0.53670E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6188
1.7797 0.3718 0.3718 0.9156 0.9156 0.6342 0.6342 0.3835 0.3835 0.4278
0.3568 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13433.38436577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.83520446
PAW double counting = 2458698.86249415 -2458309.29384986
entropy T*S EENTRO = -0.01608490
eigenvalues EBANDS = -1194.89080986
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 384.56586841 eV
energy without entropy = 384.58195331 energy(sigma->0) = 384.57123004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1050
total energy-change (2. order) :-0.2058864E+02 (-0.3449761E+01)
number of electron 159.9999954 magnetization
augmentation part -2.1953305 magnetization
Broyden mixing:
rms(total) = 0.50082E+02 rms(broyden)= 0.50082E+02
rms(prec ) = 0.50228E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5780
1.8365 0.3718 0.3718 0.8141 0.8141 0.6597 0.6597 0.3847 0.3847 0.4477
0.3709 0.2502 0.1477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13458.99660422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.26646549
PAW double counting = 2448880.48021846 -2448490.67134095
entropy T*S EENTRO = 0.03112767
eigenvalues EBANDS = -1189.58592200
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.97722465 eV
energy without entropy = 363.94609698 energy(sigma->0) = 363.96684876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.4834931E+00 (-0.8537687E+00)
number of electron 159.9999958 magnetization
augmentation part -2.0310484 magnetization
Broyden mixing:
rms(total) = 0.51783E+02 rms(broyden)= 0.51783E+02
rms(prec ) = 0.51917E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5638
1.8391 0.3717 0.3717 0.7000 0.7000 0.6982 0.6982 0.4107 0.4107 0.2497
0.3773 0.3773 0.3445 0.3445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13448.25439802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.91914190
PAW double counting = 2439238.64969809 -2438848.77358460
entropy T*S EENTRO = -0.01483738
eigenvalues EBANDS = -1200.48556865
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.49373153 eV
energy without entropy = 363.50856891 energy(sigma->0) = 363.49867732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.4484212E+01 (-0.8308856E+00)
number of electron 159.9999954 magnetization
augmentation part -2.1747892 magnetization
Broyden mixing:
rms(total) = 0.52330E+02 rms(broyden)= 0.52330E+02
rms(prec ) = 0.52512E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5401
1.8279 0.3717 0.3717 0.7084 0.7084 0.7025 0.7025 0.4145 0.4145 0.4030
0.4030 0.2496 0.3238 0.3238 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13460.85178577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.39733912
PAW double counting = 2426852.79459267 -2426462.74636423
entropy T*S EENTRO = -0.02223351
eigenvalues EBANDS = -1192.01530884
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 359.00951964 eV
energy without entropy = 359.03175315 energy(sigma->0) = 359.01693081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1077
total energy-change (2. order) :-0.4245934E+01 (-0.5815260E-01)
number of electron 159.9999953 magnetization
augmentation part -2.2282761 magnetization
Broyden mixing:
rms(total) = 0.52971E+02 rms(broyden)= 0.52971E+02
rms(prec ) = 0.53163E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6721
1.6640 1.3422 1.3422 0.9481 0.9481 0.3717 0.3717 0.6127 0.6127 0.4637
0.4637 0.3854 0.3854 0.2524 0.2944 0.2944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13476.30500640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.89291976
PAW double counting = 2424238.89048790 -2423848.96261399
entropy T*S EENTRO = -0.00750898
eigenvalues EBANDS = -1181.19797272
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 354.76358577 eV
energy without entropy = 354.77109475 energy(sigma->0) = 354.76608876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 951
total energy-change (2. order) : 0.3861054E+02 (-0.5184716E+02)
number of electron 159.9999948 magnetization
augmentation part -1.6574018 magnetization
Broyden mixing:
rms(total) = 0.57476E+02 rms(broyden)= 0.57476E+02
rms(prec ) = 0.57722E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6493
1.5793 1.3909 1.3909 1.0280 1.0280 0.3717 0.3717 0.6147 0.6147 0.4574
0.4574 0.3872 0.3872 0.2517 0.2914 0.2914 0.1238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13409.55192802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.34320971
PAW double counting = 2364984.30176582 -2364593.10208194
entropy T*S EENTRO = -0.03440893
eigenvalues EBANDS = -1207.03571568
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 393.37412114 eV
energy without entropy = 393.40853007 energy(sigma->0) = 393.38559079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.6146437E+03 (-0.4990289E+03)
number of electron 159.9999919 magnetization
augmentation part -2.5879855 magnetization
Broyden mixing:
rms(total) = 0.28718E+03 rms(broyden)= 0.28717E+03
rms(prec ) = 0.28724E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6140
1.5803 1.3948 1.3948 1.0280 1.0280 0.3717 0.3717 0.6147 0.6147 0.4580
0.4580 0.3870 0.3870 0.2916 0.2916 0.2517 0.1275 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13402.28597848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.26584047
PAW double counting = 2352895.73401196 -2352504.66313643
entropy T*S EENTRO = -0.00674165
eigenvalues EBANDS = -1828.76689037
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -221.26961431 eV
energy without entropy = -221.26287266 energy(sigma->0) = -221.26736709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1191
total energy-change (2. order) : 0.4075755E+03 (-0.8125762E+02)
number of electron 159.9999929 magnetization
augmentation part -2.4641548 magnetization
Broyden mixing:
rms(total) = 0.29650E+03 rms(broyden)= 0.29650E+03
rms(prec ) = 0.29658E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5846
1.5800 1.4153 1.4153 1.0197 1.0197 0.3717 0.3717 0.6144 0.6144 0.4618
0.4618 0.3872 0.3872 0.2899 0.2899 0.2518 0.1510 0.0016 0.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13412.46494017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.48671209
PAW double counting = 2349928.22081185 -2349537.04613223
entropy T*S EENTRO = -0.00586472
eigenvalues EBANDS = -1413.33799895
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 186.30586806 eV
energy without entropy = 186.31173278 energy(sigma->0) = 186.30782297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.2185177E+03 (-0.1007007E+04)
number of electron 159.9999956 magnetization
augmentation part -1.4318754 magnetization
Broyden mixing:
rms(total) = 0.62555E+02 rms(broyden)= 0.62541E+02
rms(prec ) = 0.62742E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5676
1.6239 1.4470 1.4470 1.0010 1.0010 0.3717 0.3717 0.6167 0.6167 0.4702
0.4702 0.3863 0.3863 0.2901 0.2901 0.2512 0.1535 0.1535 0.0019 0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13409.44626614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.79347868
PAW double counting = 2344288.33450583 -2343896.86820870
entropy T*S EENTRO = 0.01800130
eigenvalues EBANDS = -1198.46123285
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 404.82355832 eV
energy without entropy = 404.80555702 energy(sigma->0) = 404.81755789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1242
total energy-change (2. order) :-0.3350554E+02 (-0.1324781E+02)
number of electron 159.9999941 magnetization
augmentation part -1.7785996 magnetization
Broyden mixing:
rms(total) = 0.67409E+02 rms(broyden)= 0.67408E+02
rms(prec ) = 0.67740E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5749
1.6839 1.5110 1.5110 1.0089 1.0089 0.3717 0.3717 0.6192 0.6192 0.4530
0.4530 0.3849 0.3849 0.3127 0.3127 0.3002 0.3002 0.2521 0.2094 0.0019
0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13415.23898971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.66002223
PAW double counting = 2227443.44229333 -2227051.42714705
entropy T*S EENTRO = 0.01817943
eigenvalues EBANDS = -1224.58961633
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.31802209 eV
energy without entropy = 371.29984266 energy(sigma->0) = 371.31196228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.6801135E+01 (-0.1189765E+04)
number of electron 159.9999947 magnetization
augmentation part -1.7010883 magnetization
Broyden mixing:
rms(total) = 0.69036E+02 rms(broyden)= 0.69036E+02
rms(prec ) = 0.69353E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5785
1.6116 1.6116 1.5838 1.0452 1.0452 0.3717 0.3717 0.6145 0.6145 0.4155
0.4155 0.4608 0.4608 0.3872 0.3872 0.2994 0.2500 0.2793 0.2487 0.2487
0.0025 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13414.07214106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.24724236
PAW double counting = 2237494.80669811 -2237100.04171549
entropy T*S EENTRO = -0.06668214
eigenvalues EBANDS = -1221.20752525
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 378.11915672 eV
energy without entropy = 378.18583886 energy(sigma->0) = 378.14138410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1563
total energy-change (2. order) :-0.3534071E+03 (-0.3044449E+03)
number of electron 159.9999907 magnetization
augmentation part -2.8077766 magnetization
Broyden mixing:
rms(total) = 0.27605E+03 rms(broyden)= 0.27605E+03
rms(prec ) = 0.27616E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5528
1.6120 1.6120 1.6025 1.0322 1.0322 0.3717 0.3717 0.6151 0.6151 0.4148
0.4148 0.4617 0.4617 0.3869 0.3869 0.2509 0.2887 0.2887 0.2329 0.2329
0.0245 0.0019 0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13401.76862279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.77119567
PAW double counting = 2243253.72764185 -2242861.80652448
entropy T*S EENTRO = -0.01844839
eigenvalues EBANDS = -1583.64645688
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24.71206516 eV
energy without entropy = 24.73051356 energy(sigma->0) = 24.71821463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) : 0.3710594E+03 (-0.6626703E+04)
number of electron 159.9999950 magnetization
augmentation part -1.7223548 magnetization
Broyden mixing:
rms(total) = 0.69202E+02 rms(broyden)= 0.69191E+02
rms(prec ) = 0.69514E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5610
1.8047 1.6910 1.6910 0.8411 0.8411 0.3717 0.3717 0.6245 0.6245 0.5059
0.5059 0.5059 0.5059 0.3837 0.3837 0.3170 0.2656 0.2477 0.2524 0.2524
0.2364 0.2364 0.0019 0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13399.57720398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.01747094
PAW double counting = 2219444.22061140 -2219051.70949377
entropy T*S EENTRO = 0.00453439
eigenvalues EBANDS = -1217.63772489
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 395.77147429 eV
energy without entropy = 395.76693990 energy(sigma->0) = 395.76996283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1578
total energy-change (2. order) :-0.1577364E+03 (-0.1173691E+03)
number of electron 159.9999970 magnetization
augmentation part -2.1228135 magnetization
Broyden mixing:
rms(total) = 0.18290E+03 rms(broyden)= 0.18290E+03
rms(prec ) = 0.18303E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5393
1.8085 1.6931 1.6931 0.8403 0.8403 0.6244 0.6244 0.3717 0.3717 0.5090
0.5090 0.5062 0.5062 0.3838 0.3838 0.3170 0.2655 0.2477 0.2525 0.2525
0.2353 0.2353 0.0074 0.0019 0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13356.15569889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.10379070
PAW double counting = 2184027.95986738 -2183635.72899346
entropy T*S EENTRO = 0.01166641
eigenvalues EBANDS = -1415.60888220
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 238.03503014 eV
energy without entropy = 238.02336373 energy(sigma->0) = 238.03114133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1125
total energy-change (2. order) : 0.3061731E+02 (-0.7088839E+02)
number of electron 159.9999977 magnetization
augmentation part -1.9054700 magnetization
Broyden mixing:
rms(total) = 0.85107E+02 rms(broyden)= 0.85105E+02
rms(prec ) = 0.85385E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5281
1.9026 1.7008 1.7008 0.8097 0.8097 0.6276 0.6276 0.3717 0.3717 0.5188
0.5188 0.5328 0.5328 0.3839 0.3839 0.3173 0.2715 0.2715 0.2643 0.2470
0.1997 0.1997 0.0815 0.0815 0.0025 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13358.70276605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.58931911
PAW double counting = 2196051.52446449 -2195659.26928816
entropy T*S EENTRO = 0.00896340
eigenvalues EBANDS = -1382.95163450
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 268.65233849 eV
energy without entropy = 268.64337509 energy(sigma->0) = 268.64935069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1077
total energy-change (2. order) :-0.1243332E+02 (-0.7784419E+01)
number of electron 159.9999976 magnetization
augmentation part -2.1550537 magnetization
Broyden mixing:
rms(total) = 0.80910E+02 rms(broyden)= 0.80910E+02
rms(prec ) = 0.81258E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5238
1.8425 1.7631 1.7631 0.9089 0.7434 0.6336 0.6336 0.3717 0.3717 0.5123
0.5123 0.5190 0.5190 0.3810 0.3810 0.2857 0.2857 0.2944 0.2944 0.2493
0.1668 0.1668 0.1929 0.1929 0.1530 0.0025 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13371.18051762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.29438158
PAW double counting = 2171792.39336410 -2171399.98396916
entropy T*S EENTRO = 0.04614060
eigenvalues EBANDS = -1382.80366406
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 256.21901563 eV
energy without entropy = 256.17287503 energy(sigma->0) = 256.20363543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) : 0.7725044E+01 (-0.1032422E+01)
number of electron 159.9999974 magnetization
augmentation part -1.9035400 magnetization
Broyden mixing:
rms(total) = 0.82777E+02 rms(broyden)= 0.82777E+02
rms(prec ) = 0.83108E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5548
1.9231 1.9231 1.9168 0.8701 0.8701 0.5597 0.5597 0.3717 0.3717 0.6331
0.6331 0.5081 0.5081 0.5073 0.5073 0.3877 0.3877 0.3032 0.3032 0.3218
0.2594 0.2462 0.1933 0.1933 0.1354 0.1354 0.0019 0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13370.62736707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.87953738
PAW double counting = 2148985.81533824 -2148593.13238419
entropy T*S EENTRO = -0.00080535
eigenvalues EBANDS = -1375.44353917
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 263.94406002 eV
energy without entropy = 263.94486537 energy(sigma->0) = 263.94432847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1363881E+05 (-0.1181048E+05)
number of electron 159.9999951 magnetization
augmentation part -2.6869144 magnetization
Broyden mixing:
rms(total) = 0.24031E+03 rms(broyden)= 0.24030E+03
rms(prec ) = 0.24046E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5378
1.9363 1.9363 1.9498 0.8566 0.8566 0.5577 0.5577 0.3717 0.3717 0.6304
0.6304 0.5076 0.5076 0.5163 0.5163 0.3882 0.3882 0.3235 0.3055 0.3055
0.2592 0.2461 0.1938 0.1938 0.1351 0.1351 0.0143 0.0019 0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13398.04969044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.32688920
PAW double counting = 2123033.32509678 -2122640.46346757
entropy T*S EENTRO = -0.00116317
eigenvalues EBANDS = -14986.45959286
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13374.86864787 eV
energy without entropy = -13374.86748469 energy(sigma->0) = -13374.86826014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.1007041E+05 (-0.1457526E+06)
number of electron 160.0001258 magnetization
augmentation part -2.2549611 magnetization
Broyden mixing:
rms(total) = 0.11941E+03 rms(broyden)= 0.11939E+03
rms(prec ) = 0.11973E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5214
1.9511 1.9511 1.9118 0.8695 0.8695 0.5577 0.5577 0.3717 0.3717 0.6306
0.6306 0.5137 0.5137 0.5110 0.5110 0.3882 0.3882 0.3232 0.3048 0.3048
0.2592 0.2461 0.1932 0.1932 0.1351 0.1351 0.0302 0.0138 0.0025 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13395.82817100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.98485015
PAW double counting = 2139165.02885977 -2138767.18274260
entropy T*S EENTRO = -0.00154502
eigenvalues EBANDS = -4925.91334836
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3304.45881686 eV
energy without entropy = -3304.45727184 energy(sigma->0) = -3304.45830186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.3486267E+04 (-0.3277633E+03)
number of electron 160.0000074 magnetization
augmentation part -2.2880000 magnetization
Broyden mixing:
rms(total) = 0.15443E+03 rms(broyden)= 0.15443E+03
rms(prec ) = 0.15474E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5157
2.0048 2.0048 1.7860 0.8689 0.6463 0.6463 0.7345 0.6271 0.6271 0.3717
0.3717 0.5420 0.5420 0.5546 0.5546 0.3871 0.3871 0.3277 0.3040 0.3040
0.2596 0.2460 0.1914 0.1914 0.1986 0.1391 0.1391 0.0127 0.0127 0.0025
0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13392.98860716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.81875449
PAW double counting = 2134001.52590078 -2133607.85971777
entropy T*S EENTRO = 0.05452034
eigenvalues EBANDS = -1435.19545060
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 181.80868028 eV
energy without entropy = 181.75415994 energy(sigma->0) = 181.79050683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.1627727E+03 (-0.7674802E+06)
number of electron 159.9999972 magnetization
augmentation part -1.1716392 magnetization
Broyden mixing:
rms(total) = 0.10631E+03 rms(broyden)= 0.10631E+03
rms(prec ) = 0.10668E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5031
2.0264 2.0264 1.8071 0.8508 0.6609 0.6609 0.7409 0.6265 0.6265 0.3717
0.3717 0.5400 0.5400 0.5533 0.5533 0.3869 0.3869 0.3270 0.3023 0.3023
0.2596 0.2460 0.1911 0.1911 0.1843 0.1399 0.1399 0.0563 0.0123 0.0123
0.0019 0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13338.57107187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.37646626
PAW double counting = 2121780.18340164 -2121369.37436847
entropy T*S EENTRO = 0.01972315
eigenvalues EBANDS = -1342.50604176
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 344.58138914 eV
energy without entropy = 344.56166599 energy(sigma->0) = 344.57481475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) :-0.2479244E+04 (-0.1429355E+04)
number of electron 159.9999408 magnetization
augmentation part -1.4395516 magnetization
Broyden mixing:
rms(total) = 0.31562E+03 rms(broyden)= 0.31562E+03
rms(prec ) = 0.31581E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4867
2.0067 2.0067 1.8275 0.7947 0.7947 0.6617 0.6617 0.6269 0.6269 0.3717
0.3717 0.5345 0.5345 0.5506 0.5506 0.3870 0.3870 0.3268 0.3013 0.3013
0.2596 0.2461 0.1913 0.1913 0.1787 0.1401 0.1401 0.0559 0.0123 0.0123
0.0043 0.0019 0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13327.08376945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.92843198
PAW double counting = 2173201.30392759 -2172868.25362186
entropy T*S EENTRO = -0.00606494
eigenvalues EBANDS = -3755.00450769
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2134.66232417 eV
energy without entropy = -2134.65625924 energy(sigma->0) = -2134.66030253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.2811448E+04 (-0.6383676E+06)
number of electron 160.0000189 magnetization
augmentation part -0.8970306 magnetization
Broyden mixing:
rms(total) = 0.12480E+03 rms(broyden)= 0.12480E+03
rms(prec ) = 0.12515E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4733
1.9294 1.9412 1.9412 0.8093 0.8093 0.6777 0.6777 0.6266 0.6266 0.3717
0.3717 0.5079 0.5079 0.5315 0.5315 0.3875 0.3875 0.3269 0.2987 0.2987
0.2595 0.2463 0.1917 0.1917 0.1759 0.1397 0.1397 0.0784 0.0784 0.0125
0.0125 0.0025 0.0019 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13326.58832769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.22504080
PAW double counting = 2174023.96578221 -2173412.40233005
entropy T*S EENTRO = 0.01397003
eigenvalues EBANDS = -1223.88201452
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 676.78540098 eV
energy without entropy = 676.77143094 energy(sigma->0) = 676.78074430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.4443426E+06 (-0.2310053E+06)
number of electron 159.9204562 magnetization
augmentation part -2.3312209 magnetization
Broyden mixing:
rms(total) = 0.53763E+03 rms(broyden)= 0.53763E+03
rms(prec ) = 0.53782E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4608
1.9574 1.9574 1.9020 0.8027 0.8027 0.6834 0.6834 0.6260 0.6260 0.3717
0.3717 0.5079 0.5079 0.5367 0.5367 0.3876 0.3876 0.3272 0.2994 0.2994
0.2594 0.2462 0.1916 0.1916 0.1768 0.1395 0.1395 0.0885 0.0885 0.0125
0.0125 0.0025 0.0009 0.0009 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13325.86587562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.21471199
PAW double counting = 2165321.23537057 -2172950.06034244
entropy T*S EENTRO = -0.00520028
eigenvalues EBANDS = -437325.78333279
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443665.81138839 eV
energy without entropy = -443665.80618811 energy(sigma->0) = -443665.80965496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.4168035E+06 (-0.3552010E+04)
number of electron 160.0086914 magnetization
augmentation part -1.0264820 magnetization
Broyden mixing:
rms(total) = 0.46709E+03 rms(broyden)= 0.46709E+03
rms(prec ) = 0.46731E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4487
1.9681 1.9681 1.8644 0.8044 0.8044 0.6872 0.6872 0.6261 0.6261 0.3717
0.3717 0.5076 0.5076 0.5392 0.5392 0.3876 0.3876 0.3273 0.2993 0.2993
0.2594 0.2462 0.1915 0.1915 0.1741 0.1393 0.1393 0.1016 0.1016 0.0125
0.0125 0.0028 0.0019 0.0010 0.0017 0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13322.27060835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.31271393
PAW double counting = 2189690.94308567 -2189841.35141471
entropy T*S EENTRO = -0.01334348
eigenvalues EBANDS = -28007.37810437
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26862.30439112 eV
energy without entropy = -26862.29104764 energy(sigma->0) = -26862.29994329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1365
total energy-change (2. order) : 0.2497692E+05 (-0.4603975E+04)
number of electron 159.9985877 magnetization
augmentation part -2.5111061 magnetization
Broyden mixing:
rms(total) = 0.30317E+03 rms(broyden)= 0.30316E+03
rms(prec ) = 0.30339E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4460
2.0053 2.0053 1.8010 0.8231 0.8231 0.7000 0.7000 0.6261 0.6261 0.3717
0.3717 0.5357 0.5357 0.4782 0.4782 0.3880 0.3880 0.3271 0.3043 0.3043
0.2598 0.2455 0.2254 0.2254 0.2109 0.1864 0.1864 0.1379 0.1379 0.0542
0.0125 0.0125 0.0066 0.0019 0.0025 0.0022 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13309.26122217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.55794506
PAW double counting = 2229806.04581933 -2229377.94555761
entropy T*S EENTRO = -0.01886164
eigenvalues EBANDS = -3623.21342277
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1885.38201961 eV
energy without entropy = -1885.36315797 energy(sigma->0) = -1885.37573239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.2181653E+04 (-0.7742528E+03)
number of electron 160.0008097 magnetization
augmentation part -0.9882296 magnetization
Broyden mixing:
rms(total) = 0.10403E+03 rms(broyden)= 0.10402E+03
rms(prec ) = 0.10439E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4535
2.0029 2.0029 1.8689 0.7910 0.7910 0.9065 0.6302 0.6302 0.6708 0.3717
0.3717 0.4721 0.4721 0.5511 0.5511 0.3569 0.3569 0.3884 0.3884 0.3296
0.3079 0.3079 0.2588 0.2459 0.2249 0.2249 0.1898 0.1898 0.1378 0.1378
0.0645 0.0125 0.0125 0.0065 0.0019 0.0010 0.0025 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13218.22343753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.11579684
PAW double counting = 2213190.30572971 -2212781.77650456
entropy T*S EENTRO = 0.00390782
eigenvalues EBANDS = -1505.60792221
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.27085026 eV
energy without entropy = 296.26694244 energy(sigma->0) = 296.26954765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1122
total energy-change (2. order) :-0.1743846E+03 (-0.5271933E+02)
number of electron 159.9999624 magnetization
augmentation part -2.0057282 magnetization
Broyden mixing:
rms(total) = 0.11541E+03 rms(broyden)= 0.11541E+03
rms(prec ) = 0.11593E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4529
1.9420 1.9420 1.7802 0.8955 0.6397 0.7027 0.7027 0.6961 0.6297 0.6297
0.3717 0.3717 0.5273 0.5273 0.5493 0.5493 0.3916 0.3916 0.3138 0.3138
0.3361 0.3361 0.3318 0.2642 0.2642 0.2581 0.2464 0.1898 0.1898 0.1378
0.1378 0.0636 0.0125 0.0125 0.0065 0.0019 0.0010 0.0022 0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13329.92376773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.49256286
PAW double counting = 2367651.49980042 -2367258.47900681
entropy T*S EENTRO = 0.02404673
eigenvalues EBANDS = -1552.18068644
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 121.88622923 eV
energy without entropy = 121.86218250 energy(sigma->0) = 121.87821365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1131
total energy-change (2. order) :-0.4087560E+02 (-0.1375069E+02)
number of electron 159.9998231 magnetization
augmentation part -2.0523428 magnetization
Broyden mixing:
rms(total) = 0.11778E+03 rms(broyden)= 0.11778E+03
rms(prec ) = 0.11828E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4445
1.9498 1.9498 1.7582 0.8721 0.6871 0.6871 0.7165 0.6277 0.6277 0.5285
0.5285 0.5506 0.5506 0.3717 0.3717 0.4032 0.4032 0.3928 0.3928 0.3414
0.3414 0.2943 0.2943 0.3331 0.2719 0.2719 0.2578 0.2464 0.1898 0.1898
0.1377 0.1377 0.0635 0.0125 0.0125 0.0065 0.0019 0.0010 0.0022 0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13316.75346551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.47817425
PAW double counting = 2612927.37097390 -2612533.14866362
entropy T*S EENTRO = 0.00208585
eigenvalues EBANDS = -1607.39175307
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 81.01063199 eV
energy without entropy = 81.00854614 energy(sigma->0) = 81.00993671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1239
total energy-change (2. order) :-0.7968681E+03 (-0.3378368E+03)
number of electron 160.0052053 magnetization
augmentation part -3.0304146 magnetization
Broyden mixing:
rms(total) = 0.12412E+03 rms(broyden)= 0.12412E+03
rms(prec ) = 0.12463E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4354
1.9385 1.9385 1.7618 0.8777 0.6738 0.6738 0.7102 0.6275 0.6275 0.5421
0.5421 0.5509 0.5509 0.3717 0.3717 0.4280 0.4280 0.3941 0.3941 0.3459
0.3459 0.2963 0.2963 0.3335 0.2735 0.2735 0.2578 0.2464 0.1898 0.1898
0.1377 0.1377 0.0635 0.0230 0.0125 0.0125 0.0065 0.0019 0.0010 0.0025
0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13319.66124335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.33492339
PAW double counting = 2773539.91426188 -2773200.50932227
entropy T*S EENTRO = -0.00559610
eigenvalues EBANDS = -2346.38377964
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -715.85747591 eV
energy without entropy = -715.85187980 energy(sigma->0) = -715.85561054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1011
total energy-change (2. order) : 0.1035273E+04 (-0.1230306E+04)
number of electron 160.0011891 magnetization
augmentation part -1.1026790 magnetization
Broyden mixing:
rms(total) = 0.11616E+03 rms(broyden)= 0.11616E+03
rms(prec ) = 0.11657E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4318
1.9431 1.9431 1.7699 0.8980 0.6621 0.6621 0.6962 0.6267 0.6267 0.5319
0.5319 0.5511 0.5511 0.3717 0.3717 0.5453 0.5453 0.3943 0.3943 0.3471
0.3471 0.2955 0.2955 0.3336 0.2735 0.2735 0.2578 0.2464 0.1899 0.1899
0.1377 0.1377 0.0752 0.0635 0.0180 0.0125 0.0125 0.0065 0.0019 0.0010
0.0025 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13316.85544832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.12503839
PAW double counting = 2784455.48188126 -2783982.08813628
entropy T*S EENTRO = -0.00400069
eigenvalues EBANDS = -1447.69731317
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 319.41530138 eV
energy without entropy = 319.41930207 energy(sigma->0) = 319.41663494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1491
total energy-change (2. order) :-0.3097058E+06 (-0.2134282E+06)
number of electron 161.0601227 magnetization
augmentation part -6.3277782 magnetization
Broyden mixing:
rms(total) = 0.15438E+04 rms(broyden)= 0.15438E+04
rms(prec ) = 0.15439E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4219
1.9506 1.9506 1.7291 0.8328 0.7899 0.6504 0.6504 0.6258 0.6258 0.5492
0.5492 0.5586 0.5586 0.3717 0.3717 0.5345 0.5345 0.3943 0.3943 0.3466
0.3466 0.2955 0.2955 0.3332 0.2736 0.2736 0.2579 0.2465 0.1899 0.1899
0.1377 0.1377 0.0749 0.0635 0.0146 0.0125 0.0125 0.0065 0.0019 0.0010
0.0022 0.0025 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13320.74064697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.12714816
PAW double counting = 2822240.61800932 -2828876.02868890
entropy T*S EENTRO = -0.00198040
eigenvalues EBANDS = -304040.85534956
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309386.42822815 eV
energy without entropy = -309386.42624775 energy(sigma->0) = -309386.42756801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1050
total energy-change (2. order) : 0.3078488E+06 (-0.2589689E+04)
number of electron 171.2502684 magnetization
augmentation part -2.3174676 magnetization
Broyden mixing:
rms(total) = 0.60640E+02 rms(broyden)= 0.60621E+02
rms(prec ) = 0.62694E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4211
1.9537 1.8142 1.8142 0.8857 0.8857 0.7677 0.7677 0.6301 0.6301 0.5627
0.5627 0.3717 0.3717 0.5387 0.5387 0.5250 0.5250 0.3948 0.3948 0.3429
0.3429 0.3342 0.2929 0.2929 0.2715 0.2715 0.2578 0.2466 0.1899 0.1899
0.1377 0.1377 0.1047 0.0635 0.0493 0.0275 0.0125 0.0125 0.0065 0.0025
0.0022 0.0010 0.0025 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13333.41984960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.36124501
PAW double counting = 2798176.75740308 -2797761.03770018
entropy T*S EENTRO = 0.00135209
eigenvalues EBANDS = -3238.78468376
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1537.66895317 eV
energy without entropy = -1537.67030525 energy(sigma->0) = -1537.66940386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.1171010E+04 (-0.6324436E+03)
number of electron 177.4990541 magnetization
augmentation part -2.4810846 magnetization
Broyden mixing:
rms(total) = 0.48753E+02 rms(broyden)= 0.48751E+02
rms(prec ) = 0.48887E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4225
2.5819 2.2428 1.4734 0.9292 0.9292 0.7602 0.7602 0.5762 0.5762 0.4780
0.4780 0.4410 0.4410 0.4091 0.4091 0.3397 0.3397 0.1888 0.1888 0.2567
0.2567 0.3095 0.3095 0.2585 0.1833 0.1833 0.1906 0.1094 0.1094 0.0675
0.0539 0.0296 0.0111 0.0111 0.0028 0.0010 0.0020 0.0020 0.0025 0.0077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13252.35776113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.42458057
PAW double counting = 3410784.53579961 -3410393.43049976
entropy T*S EENTRO = -0.00019742
eigenvalues EBANDS = -2146.28412441
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.65892236 eV
energy without entropy = -366.65872494 energy(sigma->0) = -366.65885655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1419
total energy-change (2. order) : 0.4677705E+03 (-0.1264279E+03)
number of electron 178.7237268 magnetization
augmentation part -3.3205606 magnetization
Broyden mixing:
rms(total) = 0.10239E+02 rms(broyden)= 0.10238E+02
rms(prec ) = 0.11253E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4281
2.6140 2.2542 1.5341 0.9046 0.9046 0.8136 0.8136 0.5622 0.5622 0.5066
0.5066 0.4386 0.4386 0.4665 0.4665 0.2631 0.2631 0.2893 0.2893 0.1806
0.1806 0.3111 0.3111 0.3069 0.3069 0.2291 0.2291 0.1901 0.1122 0.1122
0.0672 0.0546 0.0293 0.0105 0.0105 0.0073 0.0023 0.0023 0.0022 0.0027
0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13734.42057668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.15868882
PAW double counting = 3570020.28915145 -3569632.25818810
entropy T*S EENTRO = -0.00677844
eigenvalues EBANDS = -1224.10403955
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.11153769 eV
energy without entropy = 101.11831613 energy(sigma->0) = 101.11379717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1530
total energy-change (2. order) : 0.8308129E+02 ( 0.2757299E+02)
number of electron 180.5017851 magnetization
augmentation part -2.2850477 magnetization
Broyden mixing:
rms(total) = 0.13269E+02 rms(broyden)= 0.13268E+02
rms(prec ) = 0.13581E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4464
2.6237 2.3076 2.0648 0.9187 0.9187 0.7982 0.7982 0.5655 0.5655 0.6296
0.6296 0.4493 0.4493 0.4479 0.4479 0.3777 0.3777 0.2918 0.2918 0.1822
0.1822 0.2557 0.2557 0.3107 0.3107 0.2675 0.2153 0.2153 0.1892 0.1100
0.1100 0.0676 0.0543 0.0294 0.0106 0.0106 0.0074 0.0023 0.0023 0.0027
0.0022 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13712.92366938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.12521673
PAW double counting = 3302645.56158565 -3302258.03538268
entropy T*S EENTRO = 0.00770308
eigenvalues EBANDS = -1165.99590356
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 184.19283005 eV
energy without entropy = 184.18512697 energy(sigma->0) = 184.19026236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) :-0.1146902E+03 (-0.1333485E+02)
number of electron 177.2633773 magnetization
augmentation part -3.4493147 magnetization
Broyden mixing:
rms(total) = 0.94211E+01 rms(broyden)= 0.94198E+01
rms(prec ) = 0.99609E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4471
2.6417 2.2947 2.0830 0.9165 0.9165 0.8325 0.8325 0.5663 0.5663 0.6543
0.6543 0.4562 0.4562 0.4578 0.4578 0.3065 0.3065 0.3933 0.3933 0.1797
0.1797 0.2331 0.2331 0.2343 0.2343 0.3090 0.3090 0.2448 0.2448 0.2261
0.1114 0.1114 0.0650 0.0540 0.0290 0.0106 0.0106 0.0075 0.0024 0.0022
0.0022 0.0027 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13720.96856129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.11141816
PAW double counting = 3051648.52397689 -3051261.50042436
entropy T*S EENTRO = 0.00486569
eigenvalues EBANDS = -1278.12190596
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 69.50264932 eV
energy without entropy = 69.49778363 energy(sigma->0) = 69.50102742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1434
total energy-change (2. order) :-0.4918542E+04 (-0.5822926E+01)
number of electron 176.4086534 magnetization
augmentation part -3.4586933 magnetization
Broyden mixing:
rms(total) = 0.14379E+02 rms(broyden)= 0.14379E+02
rms(prec ) = 0.14755E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4397
2.7142 2.2040 2.0729 0.9215 0.9215 0.7884 0.7884 0.6689 0.6689 0.5660
0.5660 0.2271 0.4548 0.4548 0.4293 0.4293 0.4278 0.4278 0.2976 0.2976
0.1814 0.1814 0.2380 0.2380 0.3100 0.3100 0.2153 0.2153 0.2524 0.2524
0.2166 0.1119 0.1119 0.0648 0.0543 0.0286 0.0100 0.0100 0.0073 0.0023
0.0023 0.0009 0.0027 0.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13718.34246779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.97716268
PAW double counting = 2956197.92151647 -2955811.00538278
entropy T*S EENTRO = 0.00161443
eigenvalues EBANDS = -6191.04488807
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4849.03916487 eV
energy without entropy = -4849.04077930 energy(sigma->0) = -4849.03970301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1434
total energy-change (2. order) : 0.2594979E+04 (-0.1656720E+04)
number of electron 174.3250407 magnetization
augmentation part -3.4845874 magnetization
Broyden mixing:
rms(total) = 0.15875E+02 rms(broyden)= 0.15874E+02
rms(prec ) = 0.16046E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4029
2.4839 2.0428 1.9226 0.7463 0.7463 0.7801 0.7801 0.5816 0.5816 0.2898
0.4511 0.4511 0.3775 0.3775 0.3734 0.3734 0.3330 0.2944 0.2944 0.1796
0.1796 0.2546 0.1959 0.1959 0.1896 0.1896 0.1174 0.1174 0.0585 0.0514
0.0361 0.0308 0.0156 0.0105 0.0051 0.0024 0.0007 0.0023 0.0011 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13715.76721743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.16385193
PAW double counting = 2966037.51872854 -2965650.64501343
entropy T*S EENTRO = -0.00412159
eigenvalues EBANDS = -3596.77976595
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2254.06025773 eV
energy without entropy = -2254.05613614 energy(sigma->0) = -2254.05888387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1479
total energy-change (2. order) : 0.2264346E+04 (-0.8384166E+02)
number of electron 180.6276693 magnetization
augmentation part -2.6501131 magnetization
Broyden mixing:
rms(total) = 0.17888E+02 rms(broyden)= 0.17886E+02
rms(prec ) = 0.17982E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4026
2.5183 2.2457 1.6018 0.8018 0.8018 0.7147 0.7147 0.5960 0.5960 0.4240
0.4739 0.4739 0.4069 0.4069 0.3885 0.3885 0.3338 0.1955 0.1955 0.2685
0.2685 0.2027 0.2027 0.2365 0.2365 0.1978 0.1345 0.1345 0.0858 0.0858
0.0549 0.0549 0.0301 0.0087 0.0068 0.0068 0.0025 0.0025 0.0008 0.0023
0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13580.48668919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.39820069
PAW double counting = 3445643.73438410 -3445255.01961101
entropy T*S EENTRO = -0.02125219
eigenvalues EBANDS = -1456.77268505
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10.28562754 eV
energy without entropy = 10.30687973 energy(sigma->0) = 10.29271160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1395
total energy-change (2. order) :-0.1950488E+04 (-0.5186293E+02)
number of electron 172.4460993 magnetization
augmentation part -3.1595138 magnetization
Broyden mixing:
rms(total) = 0.68541E+01 rms(broyden)= 0.68488E+01
rms(prec ) = 0.72496E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4014
2.5179 2.2482 1.6424 0.8421 0.8421 0.6804 0.6804 0.6004 0.6004 0.4123
0.4130 0.4130 0.4746 0.4746 0.3909 0.3909 0.2665 0.2665 0.3272 0.2890
0.2890 0.1605 0.1605 0.2433 0.2433 0.1567 0.1567 0.1755 0.1755 0.0776
0.0776 0.0536 0.0536 0.0300 0.0080 0.0080 0.0071 0.0024 0.0024 0.0008
0.0020 0.0026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13628.75284649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.92390919
PAW double counting = 3483418.32443710 -3483029.71336579
entropy T*S EENTRO = -0.04305734
eigenvalues EBANDS = -3374.39451006
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1940.20215319 eV
energy without entropy = -1940.15909585 energy(sigma->0) = -1940.18780075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1473
total energy-change (2. order) :-0.4482745E+04 (-0.2972082E+04)
number of electron 170.3893773 magnetization
augmentation part -3.1356794 magnetization
Broyden mixing:
rms(total) = 0.75580E+01 rms(broyden)= 0.75576E+01
rms(prec ) = 0.77021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4018
2.5289 2.2501 1.6510 0.8394 0.8394 0.6789 0.6789 0.6007 0.6007 0.4330
0.4336 0.4336 0.4875 0.4875 0.3243 0.3243 0.3881 0.3881 0.2646 0.2646
0.3175 0.1628 0.1628 0.2084 0.2084 0.2635 0.2226 0.2226 0.1522 0.1233
0.1233 0.0292 0.0597 0.0483 0.0483 0.0079 0.0045 0.0035 0.0035 0.0040
0.0025 0.0008 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13603.60758600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.94690887
PAW double counting = 3416130.23973371 -3415741.29755810
entropy T*S EENTRO = 0.01574682
eigenvalues EBANDS = -7863.69764448
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6422.94711899 eV
energy without entropy = -6422.96286581 energy(sigma->0) = -6422.95236793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.6044456E+04 (-0.1346632E+03)
number of electron 168.2989148 magnetization
augmentation part -3.4220640 magnetization
Broyden mixing:
rms(total) = 0.74650E+01 rms(broyden)= 0.74643E+01
rms(prec ) = 0.77157E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4008
2.5207 2.2752 1.6505 0.8552 0.8552 0.6213 0.6213 0.6858 0.6858 0.4174
0.4336 0.4336 0.4875 0.4875 0.3933 0.3933 0.3864 0.3864 0.2742 0.2742
0.3099 0.1644 0.1644 0.2732 0.2094 0.2094 0.2196 0.2196 0.1594 0.1138
0.1138 0.0835 0.0835 0.0559 0.0559 0.0296 0.0084 0.0052 0.0052 0.0028
0.0028 0.0008 0.0035 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13611.99730381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.17358783
PAW double counting = 3411324.71140438 -3410935.67559971
entropy T*S EENTRO = -0.01654819
eigenvalues EBANDS = -1806.13999580
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.49117510 eV
energy without entropy = -378.47462691 energy(sigma->0) = -378.48565904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1326
total energy-change (2. order) :-0.8035877E+04 (-0.7826193E+02)
number of electron 168.2989148 magnetization
augmentation part -3.4220640 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 68.90227205
Ewald energy TEWEN = 8435.01428970
-Hartree energ DENC = -13605.50204256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.68910269
PAW double counting = 3399026.31304400 -3398636.79938536
entropy T*S EENTRO = 0.02926756
eigenvalues EBANDS = -9844.55181180
atomic energy EATOM = 6056.53671844
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8414.36854528 eV
energy without entropy = -8414.39781284 energy(sigma->0) = -8414.37830113
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7089 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -91.7416 2 -87.8997 3 -88.2807 4 -89.1522 5 -96.2432
6 -91.2506 7 -91.5990 8 -89.4289 9-103.0635 10-125.7994
11-100.3639 12 -86.7869 13 -88.2234 14 -89.1540 15-124.0211
16 -85.2948 17 -88.0702 18 -91.7906 19-102.9157 20 -89.2649
21 -89.2620 22 -90.5049 23 -90.3455 24 -88.0343 25 -64.7572
26 -92.2061 27 -66.7776 28 -79.5341 29 -81.5436 30 -73.7110
31 -80.5126 32 -77.2183 33 -74.4148 34 -36.3439 35 -40.8347
36 -80.8826 37 -35.2738 38 -43.0697 39 -36.7217 40 -38.2502
41 -38.5300 42 -33.0285 43 -93.6389 44 -36.9522
E-fermi : 0.8225 XC(G=0): -7.0958 alpha+bet : -6.5169
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 ********** 2.00000
2 -6612.6136 2.00000
3 -977.5255 2.00000
4 -495.4750 2.00000
5 -301.5435 2.00000
6 -177.7349 2.00000
7 -152.9790 2.00000
8 -110.2929 2.00000
9 -79.7337 2.00000
10 -58.3136 2.00000
11 -49.8821 2.00000
12 -33.1521 2.00000
13 -31.4891 2.00000
14 -31.0569 2.00000
15 -27.8425 2.00000
16 -25.7384 2.00000
17 -25.0978 2.00000
18 -21.9074 2.00000
19 -19.7569 2.00000
20 -17.1932 2.00000
21 -16.1888 2.00000
22 -15.7251 2.00000
23 -15.4759 2.00000
24 -14.0127 2.00000
25 -13.6007 2.00000
26 -12.9558 2.00000
27 -12.3515 2.00000
28 -11.9636 2.00000
29 -11.4259 2.00000
30 -11.0605 2.00000
31 -10.6221 2.00000
32 -10.4250 2.00000
33 -10.0066 2.00000
34 -9.7292 2.00000
35 -9.6571 2.00000
36 -9.3592 2.00000
37 -9.1274 2.00000
38 -8.8402 2.00000
39 -8.5936 2.00000
40 -8.3173 2.00000
41 -8.2416 2.00000
42 -7.8939 2.00000
43 -7.6206 2.00000
44 -7.3192 2.00000
45 -7.1287 2.00000
46 -6.7827 2.00000
47 -6.4965 2.00000
48 -6.1839 2.00000
49 -5.9378 2.00000
50 -5.7383 2.00000
51 -5.3545 2.00000
52 -5.1012 2.00000
53 -4.7975 2.00000
54 -4.5202 2.00000
55 -4.2819 2.00000
56 -4.1321 2.00000
57 -3.9000 2.00000
58 -3.4468 2.00000
59 -3.0706 2.00000
60 -2.9388 2.00000
61 -2.7229 2.00000
62 -2.3206 2.00000
63 -1.9823 2.00000
64 -1.7493 2.00000
65 -1.5342 2.00000
66 -1.3218 2.00000
67 -1.0766 2.00000
68 -0.8208 2.00000
69 -0.5721 2.00000
70 -0.5293 2.00000
71 -0.3289 2.00000
72 -0.1742 2.00000
73 -0.0297 2.00000
74 0.2834 2.00093
75 0.4186 2.01501
76 0.7824 1.33120
77 1.0038 -0.02503
78 1.5480 -0.00000
79 2.1511 -0.00000
80 2.4371 -0.00000
81 2.8933 -0.00000
82 3.8742 -0.00000
83 4.4151 -0.00000
84 5.8853 -0.00000
85 6.8683 0.00000
86 7.3857 0.00000
87 9.8736 0.00000
88 12.2682 0.00000
89 13.9660 0.00000
90 17.2519 0.00000
91 19.2339 0.00000
92 22.4477 0.00000
93 23.4821 0.00000
94 29.5323 0.00000
95 31.3784 0.00000
96 41.0035 0.00000
97 51.1652 0.00000
98 64.9024 0.00000
99 83.0958 0.00000
100 108.7400 0.00000
101 195.0512 0.00000
102 333.2602 0.00000
103 832.3104 0.00000
104 5680.3006 0.00000
105 16716.8862 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.4696 2.00000
2 -23.9996 2.00000
3 -21.8702 2.00000
4 -20.6273 2.00000
5 -19.3293 2.00000
6 -16.2079 2.00000
7 -15.5741 2.00000
8 -14.2757 2.00000
9 -12.4582 2.00000
10 -12.3611 2.00000
11 -11.5916 2.00000
12 -11.5165 2.00000
13 -11.2879 2.00000
14 -10.9195 2.00000
15 -10.6407 2.00000
16 -10.3892 2.00000
17 -10.0711 2.00000
18 -9.7745 2.00000
19 -9.5685 2.00000
20 -9.4866 2.00000
21 -9.4586 2.00000
22 -9.3064 2.00000
23 -9.1653 2.00000
24 -8.8033 2.00000
25 -8.5535 2.00000
26 -8.4613 2.00000
27 -7.6153 2.00000
28 -7.3555 2.00000
29 -7.2745 2.00000
30 -6.9207 2.00000
31 -6.7004 2.00000
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76 0.3369 2.00318
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79 0.5942 2.06851
80 0.6854 1.90926
81 0.7091 1.80919
82 0.8314 0.92469
83 0.8725 0.59082
84 0.9102 0.33109
85 0.9986 -0.01583
86 1.0940 -0.06640
87 1.1701 -0.03385
88 1.2451 -0.01090
89 1.2779 -0.00591
90 1.3114 -0.00295
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104 3.4087 -0.00000
105 3.8486 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
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2 -23.9950 2.00000
3 -21.8617 2.00000
4 -20.6273 2.00000
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6 -16.1717 2.00000
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77 0.2033 2.00011
78 0.2847 2.00096
79 0.4621 2.02871
80 0.5370 2.06148
81 0.6090 2.06157
82 0.7937 1.24062
83 0.9208 0.26877
84 0.9611 0.08505
85 1.0609 -0.07058
86 1.1407 -0.04694
87 1.2084 -0.01994
88 1.2689 -0.00704
89 1.2941 -0.00426
90 1.3501 -0.00122
91 1.3819 -0.00056
92 1.4367 -0.00012
93 1.4807 -0.00003
94 1.5127 -0.00001
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98 1.8107 -0.00000
99 1.9218 -0.00000
100 2.0120 -0.00000
101 2.1647 -0.00000
102 2.2509 -0.00000
103 2.3763 -0.00000
104 2.4955 -0.00000
105 2.8073 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -31.4578 2.00000
2 -23.8598 2.00000
3 -21.8456 2.00000
4 -20.6244 2.00000
5 -19.2975 2.00000
6 -16.2085 2.00000
7 -15.5382 2.00000
8 -14.2089 2.00000
9 -12.3732 2.00000
10 -12.2143 2.00000
11 -11.5677 2.00000
12 -11.4532 2.00000
13 -11.1791 2.00000
14 -10.8694 2.00000
15 -10.5351 2.00000
16 -10.2810 2.00000
17 -10.0244 2.00000
18 -9.9870 2.00000
19 -9.5040 2.00000
20 -9.4604 2.00000
21 -9.3842 2.00000
22 -9.3425 2.00000
23 -9.2475 2.00000
24 -9.0154 2.00000
25 -8.6538 2.00000
26 -8.4691 2.00000
27 -7.6401 2.00000
28 -7.5403 2.00000
29 -7.1618 2.00000
30 -7.0164 2.00000
31 -6.6995 2.00000
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35 -5.8350 2.00000
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40 -5.1017 2.00000
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69 -0.3332 2.00000
70 -0.2126 2.00000
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73 0.1726 2.00004
74 0.2584 2.00049
75 0.3119 2.00183
76 0.3796 2.00753
77 0.4160 2.01438
78 0.5829 2.07068
79 0.6466 2.01530
80 0.8479 0.78652
81 0.9264 0.23837
82 0.9774 0.03350
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84 1.0672 -0.07092
85 1.1164 -0.05795
86 1.1792 -0.03012
87 1.2288 -0.01441
88 1.3091 -0.00311
89 1.3719 -0.00072
90 1.4176 -0.00021
91 1.4696 -0.00005
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95 1.7956 -0.00000
96 1.8314 -0.00000
97 1.9010 -0.00000
98 1.9499 -0.00000
99 2.0483 -0.00000
100 2.1157 -0.00000
101 2.2284 -0.00000
102 2.3424 -0.00000
103 2.6114 -0.00000
104 3.0176 -0.00000
105 3.5608 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
20.045 27.965 -0.117 0.342 0.091 -0.215 0.634 0.168
27.965 39.018 -0.161 0.474 0.126 -0.298 0.878 0.233
-0.117 -0.161 4.735 -0.107 0.001 8.814 -0.196 0.002
0.342 0.474 -0.107 4.671 0.026 -0.196 8.698 0.048
0.091 0.126 0.001 0.026 4.515 0.002 0.048 8.413
-0.215 -0.298 8.814 -0.196 0.002 16.420 -0.357 0.003
0.634 0.878 -0.196 8.698 0.048 -0.357 16.208 0.088
0.168 0.233 0.002 0.048 8.413 0.003 0.088 15.688
total augmentation occupancy for first ion, spin component: 1
122.170 -89.472 -44.008 48.660 5.946 28.366 -29.193 -3.569
-89.472 67.203 35.323 -38.082 -4.616 -22.806 23.194 2.860
-44.008 35.323 38.262 -27.584 -4.709 -20.427 17.100 2.665
48.660 -38.082 -27.584 33.820 2.973 17.139 -18.720 -2.075
5.946 -4.616 -4.709 2.973 6.033 2.372 -1.826 -1.965
28.366 -22.806 -20.427 17.139 2.372 12.216 -10.833 -1.469
-29.193 23.194 17.100 -18.720 -1.826 -10.833 11.315 1.303
-3.569 2.860 2.665 -2.075 -1.965 -1.469 1.303 0.892
------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 68.90227 68.90227 68.90227
Ewald 8902.11114-11506.25788 11039.14260 48.05936 423.40878 450.37418
Hartree 10123.03983 -8194.53228 10953.79814 -132.40850 151.38043 80.43120
E(xc) -652.53971 -665.61908 -659.41123 -0.58750 -2.10154 -1.91922
Local -20986.23339 17845.45900-23657.60760 273.85921 -527.64958 -387.96951
n-local -1299.36996 -2140.30762 -553.50971 279.22509 476.45110 293.09698
augment -171.95768 -163.37298 -167.23541 6.16223 6.64041 1.68544
Kinetic 2339.40267 2358.05144 2285.42665 -25.46530 -15.85771 -27.44323
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1676.6448185 -2397.6771260 -690.4942915 448.8445860 512.2718988 408.2558447
in kB -2554.3925053 -3652.8956004 -1051.9779882 683.8211849 780.4536087 621.9836536
external PRESSURE = -2419.7553647 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.155E+03 -.455E+02 0.348E+03 -.147E+03 -.205E+01 -.315E+03 -.419E+03 -.844E+03 0.296E+03 0.884E+00 0.415E+01 -.644E+01
-.858E+01 0.287E+03 0.106E+03 0.315E+01 -.289E+03 -.943E+02 0.195E+01 0.224E+02 0.912E+02 0.235E+01 -.225E+01 -.428E+01
0.763E+02 -.240E+03 0.409E+02 -.791E+02 0.267E+03 -.421E+02 -.749E+00 0.305E+01 0.227E+02 0.557E+00 -.217E+02 0.999E+00
0.372E+02 0.183E+03 0.192E+03 -.226E+02 -.186E+03 -.156E+03 0.635E+01 0.693E+01 0.216E+03 -.318E+01 -.397E+01 -.492E+01
-.887E+02 0.116E+03 0.825E+02 0.636E+02 -.139E+03 -.547E+02 -.195E+03 -.399E+02 0.197E+03 0.106E+02 0.290E+02 -.533E+01
0.677E+02 -.133E+03 -.779E+02 -.521E+02 0.122E+03 0.787E+02 0.499E+03 0.248E+03 -.224E+03 -.129E+01 -.860E+01 0.744E+01
-.690E+02 -.636E+02 -.492E+02 0.643E+02 0.649E+02 0.474E+02 -.127E+02 -.764E+01 -.418E+01 0.421E+01 -.404E+00 0.189E+01
0.494E+02 0.280E+02 -.473E+02 -.353E+02 -.976E+02 0.241E+02 0.240E+02 -.155E+03 -.920E+02 -.323E+01 0.540E+02 0.960E+01
0.155E+02 -.284E+03 -.981E+02 0.383E+02 0.215E+03 0.176E+03 0.193E+03 -.122E+04 -.101E+03 -.347E+01 0.161E+02 -.169E+01
-.225E+01 -.251E+03 -.865E+02 -.173E+03 -.287E+03 -.378E+02 -.292E+03 -.676E+02 -.298E+03 0.469E+01 0.113E+02 0.116E+01
0.158E+03 0.299E+02 0.254E+03 -.132E+03 -.123E+03 -.244E+03 0.332E+03 -.250E+03 0.421E+03 -.977E+01 0.204E+01 -.146E+02
-.924E+02 -.283E+03 -.203E+02 0.867E+02 0.282E+03 0.213E+02 0.740E+01 -.120E+02 0.558E+01 0.106E+01 -.209E+00 -.168E+01
-.115E+03 -.235E+03 0.118E+03 0.989E+02 0.247E+03 -.110E+03 -.253E+03 0.165E+03 0.340E+03 0.651E+00 -.771E+01 -.105E+01
-.284E+02 0.882E+02 -.454E+02 0.164E+02 -.143E+03 0.406E+02 -.685E+01 0.755E+01 -.138E+02 0.943E+01 0.517E+02 0.224E+01
-.501E+02 -.337E+03 -.421E+02 0.213E+03 0.864E+03 0.156E+03 -.226E+02 0.195E+02 -.536E+02 0.428E+01 0.664E+01 0.272E+01
-.564E+01 0.251E+03 -.874E+01 0.152E+02 -.280E+03 0.128E+02 0.204E+01 0.506E+00 -.138E+01 -.937E+01 0.282E+02 -.421E+01
-.946E+01 0.402E+03 0.119E+02 0.579E+01 -.405E+03 -.112E+02 -.598E+01 0.246E+02 -.120E+02 0.416E+00 0.612E+01 -.138E+01
-.423E+02 0.127E+03 0.170E+02 0.303E+02 -.106E+03 -.213E+02 -.295E+02 0.124E+02 -.103E+02 0.896E+01 -.215E+02 0.133E+01
0.272E+03 -.400E+03 0.395E+03 -.395E+03 0.480E+03 -.633E+03 0.111E+04 -.956E+03 0.104E+04 0.218E+00 -.292E+02 -.661E+01
-.795E+01 0.313E+03 -.335E+01 0.524E+01 -.333E+03 0.227E+01 -.229E+01 0.667E+00 0.484E+01 0.698E+01 0.141E+02 0.507E+00
-.828E+02 -.317E+03 -.862E+01 0.843E+02 0.353E+03 0.134E+02 -.590E+02 -.304E+02 -.176E+01 0.113E+01 -.313E+02 -.170E+01
0.660E+01 -.107E+03 -.251E+03 -.125E+01 0.759E+02 0.213E+03 0.169E+03 0.901E+02 0.421E+02 -.122E+01 0.187E+01 0.413E+00
0.966E+02 0.149E+03 -.155E+02 -.717E+02 -.143E+03 0.114E+02 0.878E+02 0.923E+02 -.209E+02 -.143E+02 0.526E+01 0.285E+01
-.233E+02 -.332E+03 -.137E+03 0.189E+01 0.316E+03 0.118E+03 -.386E+01 0.645E+01 -.284E+01 0.106E+02 0.381E+01 0.418E+01
-.677E+02 -.334E+03 -.102E+03 0.708E+02 0.352E+03 0.100E+03 -.890E+02 0.384E+02 -.380E+03 -.350E+00 -.129E+02 0.115E+01
0.516E+02 -.359E+03 -.690E+02 0.271E+03 0.252E+03 0.701E+03 0.973E+03 -.760E+03 0.158E+04 0.183E+01 -.362E+02 -.366E+01
-.352E+02 0.317E+03 0.640E+01 0.143E+02 -.350E+03 -.116E+02 0.299E+02 0.439E+02 0.805E+02 0.194E+02 0.322E+02 0.689E+01
0.191E+03 0.653E+03 -.106E+03 -.148E+03 -.811E+03 0.224E+03 -.110E+04 -.187E+03 -.257E+04 -.172E+02 -.215E+02 0.119E+02
-.247E+03 -.242E+03 0.188E+03 0.566E+03 0.396E+03 -.318E+03 0.407E+03 0.263E+03 -.391E+03 -.169E+01 0.325E+01 -.446E+01
0.203E+02 0.279E+03 -.100E+03 0.375E-02 -.271E+03 0.883E+02 0.373E+03 0.146E+03 -.136E+03 -.150E+02 -.628E+01 0.113E+02
0.891E+01 0.408E+03 0.724E+02 0.680E+00 -.472E+03 -.160E+03 0.971E+02 0.245E+02 -.470E+03 -.408E+01 -.185E+02 -.369E+01
0.204E+03 -.174E+03 0.140E+02 -.210E+03 0.155E+03 -.212E+02 0.263E+03 0.113E+02 -.160E+03 -.606E+00 0.149E+01 -.501E+01
-.226E+03 0.270E+03 -.284E+03 0.209E+03 -.275E+03 0.255E+03 -.106E+04 0.185E+03 -.532E+03 0.229E+02 0.235E+01 0.283E+02
0.235E+02 -.290E+03 0.326E+02 -.279E+02 0.379E+03 -.837E+02 0.359E+02 -.259E+03 0.272E+02 -.207E+01 -.960E+01 0.448E+01
0.641E+02 -.382E+02 0.342E+02 -.762E+02 0.467E+02 -.380E+02 -.521E+02 0.315E+02 -.273E+02 0.780E+00 0.190E+01 -.920E+00
0.754E+02 0.173E+02 0.444E+01 -.355E+03 -.160E+03 0.924E+02 0.171E+02 0.130E+02 -.266E+02 0.174E+00 0.124E+01 -.105E+01
-.113E+02 -.208E+02 0.130E+02 0.135E+02 0.183E+02 -.108E+02 0.357E+00 -.328E+00 0.129E+00 -.112E+01 0.179E+01 -.888E+00
-.364E+01 -.362E+02 0.528E+01 0.251E+02 0.523E+02 -.959E+01 0.875E+01 0.104E+02 -.472E+01 0.979E+00 0.211E+01 -.353E+00
-.136E+02 0.262E+02 0.145E+02 0.999E+01 -.326E+02 -.118E+02 -.549E-02 0.452E+00 0.146E+01 0.393E+01 0.647E+01 -.348E+01
0.138E+02 0.216E+02 0.106E+02 -.126E+02 -.263E+02 -.977E+01 -.814E+00 -.257E+00 -.191E+00 -.174E+01 0.457E+01 -.190E+01
-.400E+01 -.876E+02 0.190E+02 0.103E+02 0.103E+03 -.227E+02 -.174E+01 -.209E+01 -.239E+01 -.612E+00 -.732E+01 0.117E+01
-.526E+01 -.509E+02 0.263E+01 0.568E+01 0.596E+02 -.285E+01 0.187E+00 0.222E+00 0.219E+00 -.364E+00 -.876E+01 0.174E+00
0.177E+01 0.688E+01 -.283E+02 0.296E+02 -.160E+03 0.456E+02 0.366E+02 -.743E+02 0.146E+03 -.120E+01 0.164E+01 0.103E+01
0.869E+01 0.736E+01 0.104E+01 -.126E+02 -.671E+01 -.297E+01 0.640E+00 -.704E+00 -.380E+00 0.272E+01 0.632E+00 0.106E+01
-----------------------------------------------------------------------------------------------
0.359E+03 -.681E+03 0.404E+03 0.107E-12 0.160E-12 0.109E-12 0.108E+04 -.340E+04 -.102E+04 0.280E+02 0.460E+02 0.235E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.84336 1.74577 2.15432 -443.706584 -795.942695 336.595291
2.46950 0.76780 0.68678 -34.363588 110.333757 112.450724
2.99322 7.38668 3.99671 -36.174850 99.906792 36.052986
6.19622 1.18629 0.10033 -15.468109 91.766348 260.666029
3.40856 18.11124 3.47734 -243.263531 56.787186 232.508320
5.50878 5.96867 4.65507 479.669325 319.743522 -202.126583
0.17950 15.08913 1.64909 -46.381120 84.878094 9.385378
3.02925 19.08918 4.63489 1.698022 -78.504914 -92.146764
5.66634 15.41114 0.99770 209.996445 -1183.030178 -12.076104
2.20927 2.91805 2.79578 -495.439444 -502.495617 -407.536722
5.27910 14.93308 0.17890 315.240267 -249.163165 430.668436
2.96294 4.15896 4.81854 -30.480677 78.182987 18.379683
6.43672 5.88347 3.48795 -301.346143 260.756984 360.695579
3.62481 20.01631 0.70193 -42.653219 95.662763 -2.838679
2.39249 3.48182 2.91994 111.202442 644.241370 76.553549
7.54989 22.07542 3.02108 -30.969067 91.391301 11.958129
2.86333 24.34677 0.89600 -42.480238 119.821776 0.788907
7.64099 13.76102 1.24242 -65.793690 104.337701 0.260886
3.06536 8.91186 0.25243 956.176141 -813.189540 812.365271
3.92608 23.38093 3.58153 -31.256321 87.216224 17.733893
5.49835 8.77139 0.27525 -89.694714 66.557801 14.737111
6.51791 1.76375 2.22407 140.007503 152.120569 17.755992
1.96759 17.04738 3.84878 65.199305 195.354985 -8.629886
1.06934 4.10783 4.91848 -47.882744 85.478999 -4.161205
6.31423 6.24646 0.77994 -119.441076 134.443772 -366.869093
3.33896 8.79159 0.78611 1264.018315 -812.073475 2224.018943
6.19695 22.23460 0.70077 -4.770162 135.306088 95.675196
1.91800 1.08769 2.77095 -1106.462055 -275.055418 -2428.351715
2.97967 2.95282 1.21253 690.847794 512.372567 -511.706528
5.41340 1.30693 3.55162 344.947467 239.469517 -122.537257
6.46207 1.17700 1.39894 69.372208 33.373218 -548.406615
0.20337 3.40736 4.07723 222.569417 85.009973 -158.513392
2.94120 1.54634 3.76685 -1083.536928 273.961717 -518.842191
5.41623 6.87362 4.15464 -3.738625 -88.220169 -6.032518
1.17890 2.72556 1.98103 -96.652887 133.530887 -18.572703
2.61095 2.76702 1.34971 -295.175237 -36.493755 82.584202
4.60294 2.29823 2.52340 -31.815126 90.659298 14.892527
7.30596 2.40325 2.04236 -2.046033 120.340659 4.082008
3.68431 18.03749 1.82820 -32.933341 92.184585 14.120384
2.00982 17.42493 1.72978 -34.563790 91.282652 12.262439
3.78682 8.39178 3.71056 -29.258492 97.418133 8.502421
6.76727 10.52426 3.77906 -33.001068 91.825992 13.639349
5.70688 14.78819 0.94299 33.551719 -133.815915 177.802077
4.22075 16.42616 0.24038 -33.747512 92.266622 12.212242
-----------------------------------------------------------------------------------
total drift: 1462.636559 -4034.392829 -592.453841
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -8414.3685452789 eV
energy without entropy= -8414.3978128389 energy(sigma->0) = -8414.37830113
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 13.1 %
volume of typ 2: 0.5 %
volume of typ 3: 0.9 %
volume of typ 4: 0.2 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.613 2.772 1.748 6.133
2 0.825 1.036 0.111 1.972
3 0.795 0.689 0.082 1.567
4 0.980 0.876 0.430 2.285
5 1.237 1.824 0.365 3.426
6 1.291 1.497 0.620 3.408
7 1.064 1.401 0.194 2.659
8 1.003 1.405 0.327 2.734
9 1.276 2.063 1.133 4.472
10 0.829 2.119 1.277 4.225
11 1.059 1.845 1.053 3.957
12 0.806 0.805 0.114 1.725
13 1.021 1.238 0.259 2.517
14 0.830 1.167 0.068 2.064
15 0.687 1.781 0.797 3.264
16 0.723 0.095 0.004 0.822
17 0.769 0.917 0.056 1.742
18 1.041 1.513 0.154 2.708
19 0.982 1.984 1.571 4.537
20 0.797 0.599 0.008 1.404
21 0.804 0.487 0.030 1.321
22 1.111 1.839 1.102 4.052
23 0.898 1.186 0.128 2.212
24 0.812 1.037 0.395 2.243
25 1.246 1.226 0.005 2.477
26 0.555 4.365 0.082 5.002
27 1.082 0.595 0.000 1.677
28 2.276 3.307 0.052 5.635
29 1.447 3.246 0.045 4.738
30 2.207 2.224 0.004 4.436
31 1.537 4.016 0.021 5.573
32 1.855 2.893 0.011 4.759
33 2.176 2.055 0.019 4.250
34 0.658 1.420 0.061 2.139
35 0.238 0.005 0.000 0.243
36 0.549 0.065 0.004 0.618
37 0.096 0.001 0.000 0.097
38 0.249 0.002 0.000 0.251
39 0.119 0.001 0.000 0.120
40 0.157 0.000 0.000 0.158
41 0.165 0.001 0.000 0.166
42 0.109 0.000 0.000 0.109
43 1.000 0.019 0.001 1.020
44 0.138 0.001 0.000 0.138
--------------------------------------------------
tot 41.11 57.62 12.33 111.06
total amount of memory used by VASP MPI-rank0 129869. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5264. kBytes
fftplans : 13813. kBytes
grid : 37078. kBytes
one-center: 135. kBytes
wavefun : 43579. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 65.066
User time (sec): 51.341
System time (sec): 13.725
Elapsed time (sec): 66.133
Maximum memory used (kb): 616028.
Average memory used (kb): N/A
Minor page faults: 167343
Major page faults: 0
Voluntary context switches: 25912