iterations/neb0_image09_iter41_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 2024.09.29 06:43:35
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 = 200
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 = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 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 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 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 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 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
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 = 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 = 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 = 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 C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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 N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.338 0.507 0.536- 31 1.24 8 1.41 7 1.46 9 1.87
2 0.411 0.367 0.519- 36 1.04 34 1.07 35 1.11
3 0.280 0.429 0.451- 37 1.11 39 1.13 38 1.16 8 1.84
4 0.043 0.805 0.270-
5 0.406 0.840 0.089-
6 0.474 0.762 0.246-
7 0.369 0.461 0.493- 9 1.12 42 1.31 1 1.46 17 2.09 8 2.18
8 0.306 0.511 0.467- 1 1.41 20 1.60 3 1.84 19 1.90 7 2.18
9 0.398 0.494 0.510- 7 1.12 32 1.51 42 1.71 1 1.87
10 0.004 0.994 0.411-
11 0.436 0.330 0.773- 26 2.11
12 0.110 0.805 0.712-
13 0.620 0.825 0.159-
14 0.541 0.405 0.227- 64 1.52
15 0.446 0.335 0.164- 28 1.70 30 1.98
16 0.472 0.356 0.430- 35 1.41 69 1.49 29 1.55
17 0.408 0.443 0.379- 7 2.09
18 0.330 0.597 0.673-
19 0.337 0.579 0.402- 8 1.90
20 0.271 0.549 0.528- 41 1.14 8 1.60
21 0.287 0.726 0.896-
22 0.730 0.544 0.202-
23 0.529 0.747 0.086-
24 0.600 0.032 0.100-
25 0.279 0.221 0.447-
26 0.467 0.398 0.861- 11 2.11
27 0.990 0.969 0.918-
28 0.456 0.405 0.226- 15 1.70
29 0.516 0.385 0.393- 16 1.55
30 0.459 0.272 0.066- 71 0.89 72 1.08 15 1.98
31 0.347 0.473 0.603- 1 1.24
32 0.375 0.550 0.559- 9 1.51
33 0.397 0.520 0.360-
34 0.403 0.337 0.576- 2 1.07
35 0.441 0.341 0.498- 2 1.11 16 1.41
36 0.385 0.357 0.474- 2 1.04
37 0.253 0.443 0.404- 3 1.11
38 0.263 0.424 0.520- 3 1.16
39 0.297 0.380 0.436- 3 1.13
40 0.304 0.573 0.340-
41 0.241 0.523 0.560- 20 1.14
42 0.368 0.489 0.414- 7 1.31 9 1.71
43 0.530 0.550 0.641-
44 0.548 0.047 0.056-
45 0.383 0.508 0.758-
46 0.419 0.181 0.814-
47 0.547 0.350 0.739-
48 0.443 0.461 0.835-
49 0.483 0.475 0.870-
50 0.748 0.437 0.780-
51 0.997 0.034 0.777-
52 0.704 0.705 0.215-
53 0.119 0.033 0.446-
54 0.317 0.555 0.211-
55 0.299 0.322 0.368-
56 0.444 0.816 0.635-
57 0.846 0.055 0.036-
58 0.461 0.828 0.208-
59 0.462 0.802 0.321-
60 0.426 0.773 0.231-
61 0.493 0.783 0.979-
62 0.567 0.948 0.322-
63 0.508 0.406 0.067-
64 0.575 0.364 0.279- 14 1.52
65 0.392 0.301 0.173-
66 0.419 0.395 0.086-
67 0.464 0.439 0.679-
68 0.411 0.291 0.355-
69 0.470 0.425 0.468- 16 1.49
70 0.560 0.369 0.521-
71 0.480 0.289 0.031- 30 0.89
72 0.462 0.221 0.089- 30 1.08
-----------------------------------------------------------------------------
| |
| 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 = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 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 : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.338121510 0.507116820 0.536147330
0.410717520 0.366901900 0.519290570
0.280163280 0.429060350 0.450529180
0.042871730 0.805121740 0.270281320
0.406277920 0.840369350 0.089346500
0.473780440 0.762276120 0.245981610
0.369399840 0.461170850 0.492915140
0.306344570 0.511223350 0.466719330
0.398290460 0.493899330 0.509975250
0.003934030 0.994287810 0.410954220
0.436305800 0.329685130 0.772821120
0.110264970 0.804639760 0.712259190
0.619577920 0.825377320 0.158988490
0.541053450 0.404697690 0.226796690
0.445992420 0.335447840 0.164217770
0.471890340 0.356290250 0.430050480
0.408063100 0.442989000 0.379457600
0.329577070 0.596898290 0.672781690
0.336572160 0.579147270 0.402210520
0.270550060 0.548607770 0.527606360
0.286933190 0.726235920 0.896072710
0.730294250 0.543820900 0.202467490
0.528941200 0.747228970 0.085668370
0.600428430 0.031981700 0.100222080
0.279170290 0.221247000 0.446930020
0.467074110 0.398212540 0.860515780
0.989577840 0.969314420 0.918390120
0.455978640 0.404969260 0.226170150
0.516243390 0.384602140 0.392788030
0.459374780 0.272042460 0.066335940
0.347199880 0.473472830 0.603014290
0.375303420 0.549779780 0.559428840
0.397026150 0.520454140 0.360130300
0.402982020 0.336521840 0.576163000
0.441477970 0.340828250 0.498415480
0.385399080 0.356568700 0.473617360
0.253216340 0.442819980 0.403636280
0.263307700 0.424165210 0.519687100
0.297403710 0.379854150 0.436025250
0.303865900 0.572528330 0.340448350
0.240830750 0.522690290 0.560363210
0.368082950 0.488864400 0.413646560
0.529518800 0.550066880 0.641377480
0.547922970 0.047477760 0.055893190
0.382996140 0.508309780 0.758294320
0.419353560 0.181044680 0.814482250
0.547010760 0.349515810 0.738687780
0.442845230 0.460975400 0.835082540
0.483301340 0.474554970 0.869691780
0.747897800 0.437131040 0.780212580
0.996946770 0.034434880 0.777097450
0.704127780 0.705003950 0.215039800
0.119414300 0.032787290 0.445835400
0.317442350 0.554534790 0.211387290
0.299312550 0.321922040 0.368143060
0.444362760 0.816484420 0.635378800
0.846446190 0.055293180 0.036255260
0.461446820 0.828146750 0.208133520
0.462247400 0.802322430 0.320875460
0.425618480 0.772570170 0.230561710
0.493014950 0.783209710 0.978786430
0.567032490 0.948268570 0.321603420
0.507729080 0.405690560 0.067176390
0.574952340 0.363755110 0.278851580
0.392046940 0.300571350 0.172830180
0.419090820 0.395101970 0.085984750
0.463894340 0.439458210 0.678729660
0.410531050 0.290707420 0.354747110
0.469576730 0.425347860 0.467785840
0.559845310 0.368944570 0.520903170
0.480337690 0.289344960 0.031143140
0.461553570 0.220920320 0.089367500
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
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 0.050000000 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129
number of dos NEDOS = 301 number of ions NIONS = 72
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568
dimension x,y,z NGX = 150 NGY = 98 NGZ = 80
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160
support grid NGXF= 300 NGYF= 196 NGZF= 160
ions per type = 6 10 8 6 42
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 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. 48.92 32.61 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; 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= -0.206E-25a.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 = 12.01 28.09 16.00 14.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 5.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.73 0.75 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 184.0000 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 = 0.19E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386
Thomas-Fermi vector in A = 1.426660
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 37
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 : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.33812151 0.50711682 0.53614733
0.41071752 0.36690190 0.51929057
0.28016328 0.42906035 0.45052918
0.04287173 0.80512174 0.27028132
0.40627792 0.84036935 0.08934650
0.47378044 0.76227612 0.24598161
0.36939984 0.46117085 0.49291514
0.30634457 0.51122335 0.46671933
0.39829046 0.49389933 0.50997525
0.00393403 0.99428781 0.41095422
0.43630580 0.32968513 0.77282112
0.11026497 0.80463976 0.71225919
0.61957792 0.82537732 0.15898849
0.54105345 0.40469769 0.22679669
0.44599242 0.33544784 0.16421777
0.47189034 0.35629025 0.43005048
0.40806310 0.44298900 0.37945760
0.32957707 0.59689829 0.67278169
0.33657216 0.57914727 0.40221052
0.27055006 0.54860777 0.52760636
0.28693319 0.72623592 0.89607271
0.73029425 0.54382090 0.20246749
0.52894120 0.74722897 0.08566837
0.60042843 0.03198170 0.10022208
0.27917029 0.22124700 0.44693002
0.46707411 0.39821254 0.86051578
0.98957784 0.96931442 0.91839012
0.45597864 0.40496926 0.22617015
0.51624339 0.38460214 0.39278803
0.45937478 0.27204246 0.06633594
0.34719988 0.47347283 0.60301429
0.37530342 0.54977978 0.55942884
0.39702615 0.52045414 0.36013030
0.40298202 0.33652184 0.57616300
0.44147797 0.34082825 0.49841548
0.38539908 0.35656870 0.47361736
0.25321634 0.44281998 0.40363628
0.26330770 0.42416521 0.51968710
0.29740371 0.37985415 0.43602525
0.30386590 0.57252833 0.34044835
0.24083075 0.52269029 0.56036321
0.36808295 0.48886440 0.41364656
0.52951880 0.55006688 0.64137748
0.54792297 0.04747776 0.05589319
0.38299614 0.50830978 0.75829432
0.41935356 0.18104468 0.81448225
0.54701076 0.34951581 0.73868778
0.44284523 0.46097540 0.83508254
0.48330134 0.47455497 0.86969178
0.74789780 0.43713104 0.78021258
0.99694677 0.03443488 0.77709745
0.70412778 0.70500395 0.21503980
0.11941430 0.03278729 0.44583540
0.31744235 0.55453479 0.21138729
0.29931255 0.32192204 0.36814306
0.44436276 0.81648442 0.63537880
0.84644619 0.05529318 0.03625526
0.46144682 0.82814675 0.20813352
0.46224740 0.80232243 0.32087546
0.42561848 0.77257017 0.23056171
0.49301495 0.78320971 0.97878643
0.56703249 0.94826857 0.32160342
0.50772908 0.40569056 0.06717639
0.57495234 0.36375511 0.27885158
0.39204694 0.30057135 0.17283018
0.41909082 0.39510197 0.08598475
0.46389434 0.43945821 0.67872966
0.41053105 0.29070742 0.35474711
0.46957673 0.42534786 0.46778584
0.55984531 0.36894457 0.52090317
0.48033769 0.28934496 0.03114314
0.46155357 0.22092032 0.08936750
position of ions in cartesian coordinates (Angst):
10.14364530 10.14233640 8.04220995
12.32152560 7.33803800 7.78935855
8.40489840 8.58120700 6.75793770
1.28615190 16.10243480 4.05421980
12.18833760 16.80738700 1.34019750
14.21341320 15.24552240 3.68972415
11.08199520 9.22341700 7.39372710
9.19033710 10.22446700 7.00078995
11.94871380 9.87798660 7.64962875
0.11802090 19.88575620 6.16431330
13.08917400 6.59370260 11.59231680
3.30794910 16.09279520 10.68388785
18.58733760 16.50754640 2.38482735
16.23160350 8.09395380 3.40195035
13.37977260 6.70895680 2.46326655
14.15671020 7.12580500 6.45075720
12.24189300 8.85978000 5.69186400
9.88731210 11.93796580 10.09172535
10.09716480 11.58294540 6.03315780
8.11650180 10.97215540 7.91409540
8.60799570 14.52471840 13.44109065
21.90882750 10.87641800 3.03701235
15.86823600 14.94457940 1.28502555
18.01285290 0.63963400 1.50333120
8.37510870 4.42494000 6.70395030
14.01222330 7.96425080 12.90773670
29.68733520 19.38628840 13.77585180
13.67935920 8.09938520 3.39255225
15.48730170 7.69204280 5.89182045
13.78124340 5.44084920 0.99503910
10.41599640 9.46945660 9.04521435
11.25910260 10.99559560 8.39143260
11.91078450 10.40908280 5.40195450
12.08946060 6.73043680 8.64244500
13.24433910 6.81656500 7.47623220
11.56197240 7.13137400 7.10426040
7.59649020 8.85639960 6.05454420
7.89923100 8.48330420 7.79530650
8.92211130 7.59708300 6.54037875
9.11597700 11.45056660 5.10672525
7.22492250 10.45380580 8.40544815
11.04248850 9.77728800 6.20469840
15.88556400 11.00133760 9.62066220
16.43768910 0.94955520 0.83839785
11.48988420 10.16619560 11.37441480
12.58060680 3.62089360 12.21723375
16.41032280 6.99031620 11.08031670
13.28535690 9.21950800 12.52623810
14.49904020 9.49109940 13.04537670
22.43693400 8.74262080 11.70318870
29.90840310 0.68869760 11.65646175
21.12383340 14.10007900 3.22559700
3.58242900 0.65574580 6.68753100
9.52327050 11.09069580 3.17080935
8.97937650 6.43844080 5.52214590
13.33088280 16.32968840 9.53068200
25.39338570 1.10586360 0.54382890
13.84340460 16.56293500 3.12200280
13.86742200 16.04644860 4.81313190
12.76855440 15.45140340 3.45842565
14.79044850 15.66419420 14.68179645
17.01097470 18.96537140 4.82405130
15.23187240 8.11381120 1.00764585
17.24857020 7.27510220 4.18277370
11.76140820 6.01142700 2.59245270
12.57272460 7.90203940 1.28977125
13.91683020 8.78916420 10.18094490
12.31593150 5.81414840 5.32120665
14.08730190 8.50695720 7.01678760
16.79535930 7.37889140 7.81354755
14.41013070 5.78689920 0.46714710
13.84660710 4.41840640 1.34051250
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
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 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2390
Maximum index for augmentation-charges 1417 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) : 0.1293924E+04 (-0.4094090E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -15880.63074322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 387.86425905
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00202751
eigenvalues EBANDS = -882.16557578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1293.92418153 eV
energy without entropy = 1293.92215402 energy(sigma->0) = 1293.92350569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.9803954E+03 (-0.9438374E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -15880.63074322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 387.86425905
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.06333895
eigenvalues EBANDS = -1862.49563052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 313.52876033 eV
energy without entropy = 313.59209928 energy(sigma->0) = 313.54987331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.4336362E+03 (-0.3886290E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -15880.63074322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 387.86425905
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.04457164
eigenvalues EBANDS = -2296.15059275
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.10743458 eV
energy without entropy = -120.06286294 energy(sigma->0) = -120.09257737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8397507E+02 (-0.6978731E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -15880.63074322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 387.86425905
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.12164615
eigenvalues EBANDS = -2380.04858858
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.08250492 eV
energy without entropy = -203.96085877 energy(sigma->0) = -204.04195620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) :-0.8466529E+01 (-0.7454724E+01)
number of electron 184.0000149 magnetization
augmentation part 6.7596970 magnetization
Broyden mixing:
rms(total) = 0.51958E+01 rms(broyden)= 0.51929E+01
rms(prec ) = 0.56992E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -15880.63074322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 387.86425905
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00464514
eigenvalues EBANDS = -2388.64140886
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.54903392 eV
energy without entropy = -212.55367906 energy(sigma->0) = -212.55058230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1350121E+03 (-0.4944071E+02)
number of electron 184.0000028 magnetization
augmentation part -1.4056852 magnetization
Broyden mixing:
rms(total) = 0.87297E+01 rms(broyden)= 0.87246E+01
rms(prec ) = 0.96786E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3464
0.3464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16579.00976811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 412.78634166
PAW double counting = 8961.88661544 -8816.75404659
entropy T*S EENTRO = -0.07829040
eigenvalues EBANDS = -1844.63798115
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -347.56116176 eV
energy without entropy = -347.48287136 energy(sigma->0) = -347.53506496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) : 0.1628778E+03 (-0.1958107E+02)
number of electron 184.0000137 magnetization
augmentation part 4.2548447 magnetization
Broyden mixing:
rms(total) = 0.42881E+01 rms(broyden)= 0.42826E+01
rms(prec ) = 0.47863E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3391
0.4019 0.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16241.89921634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 402.08158888
PAW double counting = 9250.11575269 -9102.80823160
entropy T*S EENTRO = 0.02412889
eigenvalues EBANDS = -2010.44335282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.68336292 eV
energy without entropy = -184.70749180 energy(sigma->0) = -184.69140588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1928928E+02 (-0.9498411E+01)
number of electron 184.0000002 magnetization
augmentation part 2.6981370 magnetization
Broyden mixing:
rms(total) = 0.52860E+01 rms(broyden)= 0.52821E+01
rms(prec ) = 0.58619E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3306
0.4356 0.4356 0.1208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16234.27781085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 402.64820984
PAW double counting = 9794.36462242 -9647.05964968
entropy T*S EENTRO = -0.05383439
eigenvalues EBANDS = -1999.26158277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.39407803 eV
energy without entropy = -165.34024365 energy(sigma->0) = -165.37613324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.1545028E+02 (-0.6228161E+01)
number of electron 184.0000148 magnetization
augmentation part 3.4671301 magnetization
Broyden mixing:
rms(total) = 0.34232E+01 rms(broyden)= 0.34141E+01
rms(prec ) = 0.37484E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3351
0.5223 0.5223 0.1787 0.1172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16223.19599384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 403.21233265
PAW double counting = 10205.14827247 -10057.60611015
entropy T*S EENTRO = -0.36940073
eigenvalues EBANDS = -1995.37886209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.94379430 eV
energy without entropy = -149.57439357 energy(sigma->0) = -149.82066073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.6137801E+01 (-0.8797482E+01)
number of electron 184.0000044 magnetization
augmentation part 3.2124453 magnetization
Broyden mixing:
rms(total) = 0.37507E+01 rms(broyden)= 0.37434E+01
rms(prec ) = 0.41819E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3740
0.9828 0.3637 0.2823 0.1206 0.1206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16205.10122714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 403.88852823
PAW double counting = 10696.60589671 -10548.89935965
entropy T*S EENTRO = -0.23822662
eigenvalues EBANDS = -2020.58317388
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.08159497 eV
energy without entropy = -155.84336835 energy(sigma->0) = -156.00218610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.1751138E+01 (-0.2705498E+01)
number of electron 184.0000086 magnetization
augmentation part 3.6057901 magnetization
Broyden mixing:
rms(total) = 0.43296E+01 rms(broyden)= 0.43263E+01
rms(prec ) = 0.49481E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3734
1.2066 0.3378 0.3268 0.1294 0.1294 0.1106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16189.47953087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 403.89259400
PAW double counting = 11536.32862738 -11388.51568570
entropy T*S EENTRO = -0.04790022
eigenvalues EBANDS = -2038.25680449
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.83273252 eV
energy without entropy = -157.78483229 energy(sigma->0) = -157.81676577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.2269558E+01 (-0.2888106E+01)
number of electron 184.0000098 magnetization
augmentation part 3.2749132 magnetization
Broyden mixing:
rms(total) = 0.41478E+01 rms(broyden)= 0.41437E+01
rms(prec ) = 0.46205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3813
1.4588 0.3491 0.3491 0.1842 0.1162 0.1162 0.0959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16206.14896067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.32545416
PAW double counting = 12115.32095736 -11967.52902247
entropy T*S EENTRO = -0.33308310
eigenvalues EBANDS = -2019.44448744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.56317477 eV
energy without entropy = -155.23009166 energy(sigma->0) = -155.45214707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3385944E+01 (-0.1587473E+01)
number of electron 184.0000117 magnetization
augmentation part 4.2391694 magnetization
Broyden mixing:
rms(total) = 0.29686E+01 rms(broyden)= 0.29641E+01
rms(prec ) = 0.33520E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3779
1.5430 0.4000 0.4000 0.1895 0.1895 0.1110 0.1110 0.0793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16212.64023889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.53505122
PAW double counting = 12728.22981592 -12580.49610595
entropy T*S EENTRO = -0.22080109
eigenvalues EBANDS = -2009.83091891
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.17723031 eV
energy without entropy = -151.95642922 energy(sigma->0) = -152.10362995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1846914E+01 (-0.2879273E+01)
number of electron 184.0000155 magnetization
augmentation part 4.1563441 magnetization
Broyden mixing:
rms(total) = 0.28766E+01 rms(broyden)= 0.28728E+01
rms(prec ) = 0.32811E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3824
1.6386 0.4769 0.4769 0.2266 0.2266 0.1130 0.1130 0.1001 0.0697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16204.29924375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.70075483
PAW double counting = 12958.68436470 -12811.04135516
entropy T*S EENTRO = -0.22004643
eigenvalues EBANDS = -2016.40075798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.33031639 eV
energy without entropy = -150.11026996 energy(sigma->0) = -150.25696758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.3917240E+01 (-0.1167796E+01)
number of electron 184.0000071 magnetization
augmentation part 3.7645985 magnetization
Broyden mixing:
rms(total) = 0.27801E+01 rms(broyden)= 0.27754E+01
rms(prec ) = 0.31376E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3769
1.7681 0.4836 0.4836 0.2935 0.1710 0.1710 0.1237 0.1237 0.0891 0.0619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16222.21898293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.99988747
PAW double counting = 13265.18088251 -13117.58282255
entropy T*S EENTRO = -0.22780531
eigenvalues EBANDS = -1994.81020294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.41307637 eV
energy without entropy = -146.18527106 energy(sigma->0) = -146.33714126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1927796E+01 (-0.1002977E+01)
number of electron 184.0000135 magnetization
augmentation part 3.9158795 magnetization
Broyden mixing:
rms(total) = 0.26202E+01 rms(broyden)= 0.26156E+01
rms(prec ) = 0.30322E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3695
1.8173 0.5116 0.5116 0.3582 0.1961 0.1961 0.1195 0.1195 0.1046 0.0768
0.0538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16227.36320134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 405.29696097
PAW double counting = 13530.70755496 -13383.15367596
entropy T*S EENTRO = 0.04548962
eigenvalues EBANDS = -1988.26437581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.48528018 eV
energy without entropy = -144.53076980 energy(sigma->0) = -144.50044338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) : 0.1036245E+01 (-0.6827626E+00)
number of electron 184.0000154 magnetization
augmentation part 3.0996927 magnetization
Broyden mixing:
rms(total) = 0.30253E+01 rms(broyden)= 0.30166E+01
rms(prec ) = 0.33410E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3623
1.8469 0.5494 0.5494 0.4457 0.2143 0.2143 0.1158 0.1158 0.1095 0.0784
0.0591 0.0494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16228.98133079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 405.49291934
PAW double counting = 13680.47242565 -13532.99075697
entropy T*S EENTRO = -0.31943778
eigenvalues EBANDS = -1985.36882158
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.44903474 eV
energy without entropy = -143.12959696 energy(sigma->0) = -143.34255548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.1375073E+01 (-0.5831018E+00)
number of electron 184.0000088 magnetization
augmentation part 3.4756450 magnetization
Broyden mixing:
rms(total) = 0.20341E+01 rms(broyden)= 0.20282E+01
rms(prec ) = 0.22992E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3540
1.8794 0.5898 0.5898 0.4694 0.2211 0.2211 0.1252 0.1252 0.0947 0.0947
0.0833 0.0540 0.0540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16228.80722792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 405.54970240
PAW double counting = 13770.44428783 -13622.90125712
entropy T*S EENTRO = -0.52884613
eigenvalues EBANDS = -1984.07658784
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.07396140 eV
energy without entropy = -141.54511527 energy(sigma->0) = -141.89767935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1131432E+01 (-0.7191555E+00)
number of electron 184.0000083 magnetization
augmentation part 3.4808546 magnetization
Broyden mixing:
rms(total) = 0.33299E+01 rms(broyden)= 0.33270E+01
rms(prec ) = 0.37671E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3438
1.9338 0.6032 0.6032 0.4568 0.3029 0.1659 0.1498 0.1498 0.1114 0.1114
0.0795 0.0641 0.0487 0.0319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16227.03643580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 405.39585737
PAW double counting = 13837.28849654 -13689.71153402
entropy T*S EENTRO = -0.22654066
eigenvalues EBANDS = -1987.16120445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20539364 eV
energy without entropy = -142.97885298 energy(sigma->0) = -143.12988008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.5987317E+00 (-0.4768709E+00)
number of electron 184.0000108 magnetization
augmentation part 3.0162670 magnetization
Broyden mixing:
rms(total) = 0.32957E+01 rms(broyden)= 0.32898E+01
rms(prec ) = 0.36589E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3394
1.9847 0.6298 0.6298 0.4684 0.3466 0.1788 0.1788 0.1635 0.1130 0.1130
0.0891 0.0707 0.0494 0.0494 0.0269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16228.91839042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 405.46650673
PAW double counting = 13939.50679656 -13791.90929040
entropy T*S EENTRO = -0.47601572
eigenvalues EBANDS = -1984.52223607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.60666193 eV
energy without entropy = -142.13064620 energy(sigma->0) = -142.44799002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.7535675E+00 (-0.5061961E+00)
number of electron 184.0000103 magnetization
augmentation part 3.3393951 magnetization
Broyden mixing:
rms(total) = 0.19036E+01 rms(broyden)= 0.18974E+01
rms(prec ) = 0.21966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3380
2.0262 0.6204 0.6204 0.5840 0.3029 0.3029 0.1844 0.1335 0.1335 0.1148
0.1148 0.0738 0.0738 0.0478 0.0478 0.0266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16226.65037908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 405.61022338
PAW double counting = 14017.57925327 -13869.94903991
entropy T*S EENTRO = -0.49649275
eigenvalues EBANDS = -1986.19262673
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.85309444 eV
energy without entropy = -141.35660169 energy(sigma->0) = -141.68759686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3323124E+00 (-0.6010970E+00)
number of electron 184.0000127 magnetization
augmentation part 4.0504419 magnetization
Broyden mixing:
rms(total) = 0.22301E+01 rms(broyden)= 0.22265E+01
rms(prec ) = 0.24855E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3352
2.0205 0.7126 0.7126 0.4202 0.4202 0.3740 0.1589 0.1589 0.1484 0.1124
0.1124 0.0858 0.0692 0.0692 0.0478 0.0478 0.0268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16228.96531996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 405.27904979
PAW double counting = 14099.36696063 -13951.71846921
entropy T*S EENTRO = -0.19924516
eigenvalues EBANDS = -1984.19435034
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.18540685 eV
energy without entropy = -141.98616169 energy(sigma->0) = -142.11899180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.5996140E+00 (-0.4693799E+00)
number of electron 184.0000080 magnetization
augmentation part 3.1410596 magnetization
Broyden mixing:
rms(total) = 0.18530E+01 rms(broyden)= 0.18500E+01
rms(prec ) = 0.20743E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3361
2.0710 0.7329 0.7329 0.4504 0.4504 0.4178 0.1939 0.1939 0.1276 0.1276
0.1120 0.1120 0.0758 0.0758 0.0518 0.0518 0.0448 0.0267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16227.37037841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 405.25903063
PAW double counting = 14124.31246784 -13976.66925334
entropy T*S EENTRO = -0.72032468
eigenvalues EBANDS = -1984.64330229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.58579286 eV
energy without entropy = -140.86546818 energy(sigma->0) = -141.34568463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3075822E-01 (-0.2253164E+00)
number of electron 184.0000096 magnetization
augmentation part 3.5045583 magnetization
Broyden mixing:
rms(total) = 0.20027E+01 rms(broyden)= 0.20019E+01
rms(prec ) = 0.22280E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3364
2.0965 0.7869 0.7869 0.5054 0.5054 0.3850 0.2065 0.2065 0.1444 0.1444
0.1127 0.1127 0.0800 0.0717 0.0717 0.0515 0.0515 0.0455 0.0267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16224.57145675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 405.01995084
PAW double counting = 14170.34613159 -14022.65863477
entropy T*S EENTRO = -0.90664993
eigenvalues EBANDS = -1987.09185944
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.61655108 eV
energy without entropy = -140.70990115 energy(sigma->0) = -141.31433444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5466577E-01 (-0.2536222E+00)
number of electron 184.0000079 magnetization
augmentation part 3.0686492 magnetization
Broyden mixing:
rms(total) = 0.20421E+01 rms(broyden)= 0.20404E+01
rms(prec ) = 0.22726E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3430
2.1265 0.8926 0.8926 0.5813 0.5813 0.2902 0.2474 0.2297 0.1603 0.1603
0.1134 0.1134 0.1017 0.0750 0.0750 0.0556 0.0497 0.0457 0.0408 0.0267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16227.44866649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 405.11684991
PAW double counting = 14203.41915990 -14055.73672539
entropy T*S EENTRO = -0.90487898
eigenvalues EBANDS = -1984.25359166
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.56188531 eV
energy without entropy = -140.65700634 energy(sigma->0) = -141.26025899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1466071E+00 (-0.3176736E+00)
number of electron 184.0000098 magnetization
augmentation part 3.5361695 magnetization
Broyden mixing:
rms(total) = 0.17994E+01 rms(broyden)= 0.17957E+01
rms(prec ) = 0.20362E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3403
2.2021 0.8430 0.8430 0.6248 0.6248 0.3402 0.3402 0.1862 0.1862 0.1439
0.1439 0.1129 0.1129 0.0836 0.0738 0.0738 0.0514 0.0514 0.0448 0.0267
0.0381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16226.00850274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 405.05009574
PAW double counting = 14229.54385969 -14081.85044619
entropy T*S EENTRO = -0.53189183
eigenvalues EBANDS = -1986.15757445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.70849239 eV
energy without entropy = -141.17660056 energy(sigma->0) = -141.53119511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3898314E+00 (-0.8191464E-01)
number of electron 184.0000112 magnetization
augmentation part 3.5657894 magnetization
Broyden mixing:
rms(total) = 0.12391E+01 rms(broyden)= 0.12382E+01
rms(prec ) = 0.13966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3328
2.2082 0.8382 0.7769 0.7769 0.4705 0.4705 0.3268 0.2004 0.2004 0.1457
0.1457 0.1110 0.1110 0.0973 0.0860 0.0715 0.0715 0.0520 0.0520 0.0448
0.0267 0.0386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16225.08232588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 405.00130521
PAW double counting = 14261.94991080 -14114.23316190
entropy T*S EENTRO = -0.90970881
eigenvalues EBANDS = -1986.29064777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.31866096 eV
energy without entropy = -140.40895215 energy(sigma->0) = -141.01542469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1020873E+00 (-0.1527211E+00)
number of electron 184.0000102 magnetization
augmentation part 3.5701588 magnetization
Broyden mixing:
rms(total) = 0.60720E+00 rms(broyden)= 0.60566E+00
rms(prec ) = 0.72753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3379
2.2329 0.9360 0.9360 0.6331 0.6331 0.3854 0.3854 0.2392 0.1797 0.1797
0.1484 0.1484 0.1120 0.1120 0.0900 0.0736 0.0736 0.0615 0.0514 0.0514
0.0447 0.0267 0.0385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16223.11896975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.96423300
PAW double counting = 14269.86822251 -14122.14797738
entropy T*S EENTRO = -0.95619032
eigenvalues EBANDS = -1988.07185909
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.21657364 eV
energy without entropy = -140.26038332 energy(sigma->0) = -140.89784354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1717393E-01 (-0.8889322E-01)
number of electron 184.0000093 magnetization
augmentation part 3.1580885 magnetization
Broyden mixing:
rms(total) = 0.83586E+00 rms(broyden)= 0.83494E+00
rms(prec ) = 0.92356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3440
2.2435 1.1360 0.8168 0.7187 0.7187 0.3903 0.3903 0.3261 0.1981 0.1981
0.1453 0.1453 0.1113 0.1113 0.1021 0.0900 0.0735 0.0735 0.0542 0.0517
0.0517 0.0447 0.0267 0.0384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16225.43366424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.94185368
PAW double counting = 14280.18182348 -14132.45600184
entropy T*S EENTRO = -1.12664267
eigenvalues EBANDS = -1985.58708336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.23374758 eV
energy without entropy = -140.10710490 energy(sigma->0) = -140.85820002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 399
total energy-change (2. order) : 0.1905728E-01 (-0.4279434E-01)
number of electron 184.0000086 magnetization
augmentation part 3.2002532 magnetization
Broyden mixing:
rms(total) = 0.83261E+00 rms(broyden)= 0.83216E+00
rms(prec ) = 0.93148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3434
2.2669 1.1741 0.8387 0.8387 0.5039 0.5039 0.3868 0.3868 0.2057 0.2057
0.1463 0.1463 0.1513 0.1125 0.1125 0.1062 0.0836 0.0733 0.0733 0.0553
0.0514 0.0514 0.0446 0.0267 0.0384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16224.25800994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.89088686
PAW double counting = 14282.30714161 -14134.57428687
entropy T*S EENTRO = -1.13743360
eigenvalues EBANDS = -1986.68895574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.21469029 eV
energy without entropy = -140.07725669 energy(sigma->0) = -140.83554576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.7290863E-01 (-0.3338380E-01)
number of electron 184.0000099 magnetization
augmentation part 3.4492081 magnetization
Broyden mixing:
rms(total) = 0.23431E+00 rms(broyden)= 0.23290E+00
rms(prec ) = 0.26137E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3596
2.2770 1.4078 0.9877 0.7217 0.7217 0.4561 0.4561 0.3421 0.3421 0.1952
0.1952 0.1463 0.1463 0.1295 0.1123 0.1123 0.1013 0.0838 0.0734 0.0734
0.0551 0.0514 0.0514 0.0446 0.0267 0.0384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16223.00791772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.84833726
PAW double counting = 14284.24967928 -14136.50092958
entropy T*S EENTRO = -1.11110185
eigenvalues EBANDS = -1987.86581644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.14178166 eV
energy without entropy = -140.03067982 energy(sigma->0) = -140.77141438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4547007E-01 (-0.1395991E-01)
number of electron 184.0000100 magnetization
augmentation part 3.3511079 magnetization
Broyden mixing:
rms(total) = 0.33101E+00 rms(broyden)= 0.33046E+00
rms(prec ) = 0.37931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3678
2.2332 1.8222 0.8537 0.7833 0.7833 0.4859 0.4859 0.3517 0.3517 0.1966
0.1966 0.1456 0.1456 0.1565 0.1124 0.1124 0.1151 0.1014 0.0842 0.0734
0.0734 0.0552 0.0514 0.0514 0.0446 0.0267 0.0384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16222.75285783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.79156537
PAW double counting = 14282.69990194 -14134.93626484
entropy T*S EENTRO = -1.14989666
eigenvalues EBANDS = -1988.08566710
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.18725173 eV
energy without entropy = -140.03735507 energy(sigma->0) = -140.80395284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1189085E-02 (-0.1616915E-01)
number of electron 184.0000102 magnetization
augmentation part 3.5121509 magnetization
Broyden mixing:
rms(total) = 0.36042E+00 rms(broyden)= 0.35993E+00
rms(prec ) = 0.40336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3711
2.2598 1.8507 0.9000 0.8267 0.8267 0.5018 0.5018 0.3584 0.3584 0.2780
0.1940 0.1940 0.1460 0.1460 0.1323 0.1122 0.1122 0.0998 0.0915 0.0855
0.0734 0.0734 0.0552 0.0514 0.0514 0.0446 0.0267 0.0384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16221.70637835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.74894977
PAW double counting = 14276.89421441 -14129.12340657
entropy T*S EENTRO = -1.05123933
eigenvalues EBANDS = -1989.19654814
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.18844082 eV
energy without entropy = -140.13720148 energy(sigma->0) = -140.83802771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6150955E-02 (-0.1422628E-01)
number of electron 184.0000094 magnetization
augmentation part 3.3260622 magnetization
Broyden mixing:
rms(total) = 0.33476E+00 rms(broyden)= 0.33435E+00
rms(prec ) = 0.37584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3670
2.2950 1.7707 0.9188 0.8341 0.8341 0.5070 0.4829 0.4829 0.3459 0.3459
0.1956 0.1956 0.1462 0.1462 0.1361 0.1122 0.1122 0.1048 0.0996 0.0830
0.0734 0.0734 0.0791 0.0552 0.0514 0.0514 0.0446 0.0267 0.0384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16221.99655492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.74714177
PAW double counting = 14277.21063166 -14129.43908762
entropy T*S EENTRO = -1.14736665
eigenvalues EBANDS = -1988.81532339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.19459177 eV
energy without entropy = -140.04722512 energy(sigma->0) = -140.81213622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9254535E-04 (-0.6816859E-02)
number of electron 184.0000098 magnetization
augmentation part 3.4565167 magnetization
Broyden mixing:
rms(total) = 0.11779E+00 rms(broyden)= 0.11728E+00
rms(prec ) = 0.14178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3701
2.3022 1.8639 0.9056 0.9056 0.8007 0.5855 0.5855 0.4062 0.4062 0.3297
0.2044 0.1948 0.1948 0.1462 0.1462 0.1354 0.1122 0.1122 0.0976 0.0976
0.0844 0.0734 0.0734 0.0703 0.0267 0.0552 0.0514 0.0514 0.0446 0.0384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16221.50267996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.73129981
PAW double counting = 14278.47028421 -14130.69640753
entropy T*S EENTRO = -1.08681038
eigenvalues EBANDS = -1989.35615276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.19449923 eV
energy without entropy = -140.10768885 energy(sigma->0) = -140.83222910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1048327E-01 (-0.3028134E-02)
number of electron 184.0000093 magnetization
augmentation part 3.3501010 magnetization
Broyden mixing:
rms(total) = 0.21270E+00 rms(broyden)= 0.21255E+00
rms(prec ) = 0.23656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3733
2.2691 2.0628 0.8544 0.8544 0.7705 0.7705 0.4870 0.4870 0.3975 0.3975
0.2801 0.1953 0.1953 0.1462 0.1462 0.1481 0.1122 0.1122 0.1225 0.0984
0.0984 0.0846 0.0734 0.0734 0.0267 0.0675 0.0552 0.0514 0.0514 0.0446
0.0384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16221.68340743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.72463588
PAW double counting = 14277.68401371 -14129.91222427
entropy T*S EENTRO = -1.13441899
eigenvalues EBANDS = -1989.12954878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.20498249 eV
energy without entropy = -140.07056350 energy(sigma->0) = -140.82684283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2475773E-02 (-0.1274055E-02)
number of electron 184.0000100 magnetization
augmentation part 3.4679537 magnetization
Broyden mixing:
rms(total) = 0.16899E+00 rms(broyden)= 0.16868E+00
rms(prec ) = 0.18929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3879
2.3034 2.3034 1.0075 1.0075 0.7125 0.7125 0.6053 0.4415 0.4112 0.4112
0.3322 0.2367 0.1967 0.1967 0.1463 0.1463 0.1389 0.1121 0.1121 0.1169
0.0981 0.0981 0.0847 0.0733 0.0733 0.0267 0.0674 0.0552 0.0514 0.0514
0.0446 0.0384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16221.15489688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.70102855
PAW double counting = 14274.61286159 -14126.83483788
entropy T*S EENTRO = -1.08925756
eigenvalues EBANDS = -1989.68832348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.20745827 eV
energy without entropy = -140.11820071 energy(sigma->0) = -140.84437241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8645599E-02 (-0.1287331E-02)
number of electron 184.0000097 magnetization
augmentation part 3.4346836 magnetization
Broyden mixing:
rms(total) = 0.84801E-01 rms(broyden)= 0.84591E-01
rms(prec ) = 0.94058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3994
2.3862 2.3862 1.0376 1.0376 0.8478 0.7366 0.7366 0.4394 0.4394 0.3661
0.3661 0.2762 0.1970 0.1970 0.1986 0.1463 0.1463 0.1361 0.1121 0.1121
0.1149 0.0999 0.0973 0.0847 0.0734 0.0734 0.0267 0.0673 0.0552 0.0514
0.0514 0.0446 0.0384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16220.70697926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.68234583
PAW double counting = 14269.93540190 -14122.15552922
entropy T*S EENTRO = -1.11310369
eigenvalues EBANDS = -1990.10420682
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.21610387 eV
energy without entropy = -140.10300017 energy(sigma->0) = -140.84506930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1168870E-01 (-0.1623337E-02)
number of electron 184.0000098 magnetization
augmentation part 3.4465371 magnetization
Broyden mixing:
rms(total) = 0.16695E+00 rms(broyden)= 0.16680E+00
rms(prec ) = 0.18539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4224
2.8709 2.2872 1.1323 1.1323 1.0683 0.7446 0.7446 0.4702 0.4702 0.4091
0.4091 0.3011 0.2326 0.1970 0.1970 0.1464 0.1464 0.1615 0.1353 0.1121
0.1121 0.1166 0.0997 0.0969 0.0847 0.0733 0.0733 0.0267 0.0673 0.0552
0.0514 0.0514 0.0446 0.0384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16220.70088780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.67301171
PAW double counting = 14270.36336295 -14122.58311210
entropy T*S EENTRO = -1.10049240
eigenvalues EBANDS = -1990.12564231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.22779257 eV
energy without entropy = -140.12730017 energy(sigma->0) = -140.86096177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1143910E-01 (-0.5192582E-02)
number of electron 184.0000097 magnetization
augmentation part 3.3865862 magnetization
Broyden mixing:
rms(total) = 0.23072E+00 rms(broyden)= 0.23047E+00
rms(prec ) = 0.25727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4320
3.0271 2.3324 1.5826 1.0476 0.7714 0.7714 0.7303 0.7303 0.4422 0.4422
0.3460 0.3460 0.2885 0.1965 0.1965 0.1873 0.1464 0.1464 0.1521 0.1121
0.1121 0.1316 0.1175 0.0998 0.0969 0.0847 0.0733 0.0733 0.0267 0.0673
0.0552 0.0514 0.0514 0.0446 0.0384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16220.65969019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.66234785
PAW double counting = 14269.95219874 -14122.17208823
entropy T*S EENTRO = -1.13305160
eigenvalues EBANDS = -1990.13491563
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.23923167 eV
energy without entropy = -140.10618007 energy(sigma->0) = -140.86154780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.3844250E-02 (-0.6066040E-02)
number of electron 184.0000101 magnetization
augmentation part 3.4702167 magnetization
Broyden mixing:
rms(total) = 0.16754E+00 rms(broyden)= 0.16728E+00
rms(prec ) = 0.18824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4419
3.3936 2.3526 1.4014 1.4014 0.7833 0.7833 0.6895 0.6895 0.4529 0.4529
0.3545 0.3545 0.3304 0.1973 0.1973 0.2004 0.2004 0.1464 0.1464 0.1121
0.1121 0.1426 0.1340 0.1172 0.0998 0.0968 0.0847 0.0733 0.0733 0.0267
0.0673 0.0552 0.0514 0.0514 0.0446 0.0384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16220.07957791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.64753545
PAW double counting = 14268.55369793 -14120.77073566
entropy T*S EENTRO = -1.09611342
eigenvalues EBANDS = -1990.74384970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.24307592 eV
energy without entropy = -140.14696250 energy(sigma->0) = -140.87770478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5774783E-02 (-0.2989345E-02)
number of electron 184.0000096 magnetization
augmentation part 3.3905076 magnetization
Broyden mixing:
rms(total) = 0.16198E+00 rms(broyden)= 0.16181E+00
rms(prec ) = 0.17988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4532
3.6861 2.3822 1.8116 0.8913 0.8913 0.8885 0.7446 0.7446 0.4643 0.4643
0.4100 0.4100 0.3269 0.2501 0.1972 0.1972 0.1991 0.1464 0.1464 0.1467
0.1121 0.1121 0.1331 0.1331 0.1170 0.0998 0.0968 0.0847 0.0733 0.0733
0.0267 0.0673 0.0552 0.0514 0.0514 0.0446 0.0384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16220.21462497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.64561082
PAW double counting = 14267.78243275 -14120.00144838
entropy T*S EENTRO = -1.12620341
eigenvalues EBANDS = -1990.58058490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.24885070 eV
energy without entropy = -140.12264730 energy(sigma->0) = -140.87344957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1688629E-02 (-0.8696020E-03)
number of electron 184.0000098 magnetization
augmentation part 3.4301455 magnetization
Broyden mixing:
rms(total) = 0.34587E-01 rms(broyden)= 0.34315E-01
rms(prec ) = 0.38765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4747
3.9370 2.4618 1.9700 1.1533 1.1533 0.7528 0.7528 0.7229 0.5116 0.4540
0.4540 0.3851 0.3851 0.3208 0.2311 0.1974 0.1974 0.1881 0.1464 0.1464
0.1506 0.1121 0.1121 0.1310 0.1298 0.1175 0.0998 0.0968 0.0847 0.0733
0.0733 0.0267 0.0673 0.0552 0.0514 0.0514 0.0446 0.0384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16220.15332951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.63978110
PAW double counting = 14268.01084773 -14120.22958340
entropy T*S EENTRO = -1.10839696
eigenvalues EBANDS = -1990.65582568
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.25053933 eV
energy without entropy = -140.14214238 energy(sigma->0) = -140.88107368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4167905E-02 (-0.8817331E-04)
number of electron 184.0000099 magnetization
augmentation part 3.4450925 magnetization
Broyden mixing:
rms(total) = 0.52604E-01 rms(broyden)= 0.52545E-01
rms(prec ) = 0.58469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4773
4.1033 2.4356 2.0834 1.1280 1.1280 0.7913 0.7562 0.7562 0.5649 0.4499
0.4499 0.3832 0.3832 0.2954 0.2954 0.1979 0.1979 0.2036 0.2036 0.1464
0.1464 0.1461 0.1121 0.1121 0.1323 0.1323 0.1174 0.0998 0.0968 0.0847
0.0733 0.0733 0.0267 0.0673 0.0552 0.0514 0.0514 0.0446 0.0384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16219.95323786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.63266568
PAW double counting = 14268.33662137 -14120.55410178
entropy T*S EENTRO = -1.10481973
eigenvalues EBANDS = -1990.85780231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.25470724 eV
energy without entropy = -140.14988751 energy(sigma->0) = -140.88643400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1808749E-02 (-0.3048482E-03)
number of electron 184.0000097 magnetization
augmentation part 3.4108879 magnetization
Broyden mixing:
rms(total) = 0.62679E-01 rms(broyden)= 0.62567E-01
rms(prec ) = 0.69588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4910
4.4769 2.3026 2.3026 1.1713 1.1713 0.8569 0.7657 0.7657 0.5731 0.5731
0.4390 0.4390 0.3728 0.3728 0.2886 0.2391 0.1975 0.1975 0.1798 0.1464
0.1464 0.1622 0.1121 0.1121 0.1320 0.1320 0.1301 0.1177 0.0998 0.0968
0.0847 0.0733 0.0733 0.0267 0.0673 0.0552 0.0514 0.0514 0.0446 0.0384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16219.99823435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.63358121
PAW double counting = 14269.14517465 -14121.36331786
entropy T*S EENTRO = -1.11972147
eigenvalues EBANDS = -1990.79996554
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.25651599 eV
energy without entropy = -140.13679452 energy(sigma->0) = -140.88327550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2056547E-02 (-0.4466789E-03)
number of electron 184.0000098 magnetization
augmentation part 3.4221198 magnetization
Broyden mixing:
rms(total) = 0.58179E-01 rms(broyden)= 0.58079E-01
rms(prec ) = 0.65166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5065
4.7153 2.4099 2.3384 1.3372 1.1333 0.9268 0.9268 0.7374 0.7374 0.4681
0.4681 0.4116 0.4116 0.3564 0.3564 0.2574 0.2334 0.1977 0.1977 0.1464
0.1464 0.1750 0.1750 0.1121 0.1121 0.1369 0.1326 0.1287 0.1176 0.0998
0.0968 0.0847 0.0733 0.0733 0.0267 0.0673 0.0552 0.0514 0.0514 0.0446
0.0384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16219.94346851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.62742860
PAW double counting = 14269.73614262 -14121.95352129
entropy T*S EENTRO = -1.11601289
eigenvalues EBANDS = -1990.85510845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.25857253 eV
energy without entropy = -140.14255964 energy(sigma->0) = -140.88656824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2281305E-02 (-0.1430737E-03)
number of electron 184.0000097 magnetization
augmentation part 3.4171377 magnetization
Broyden mixing:
rms(total) = 0.39416E-01 rms(broyden)= 0.39354E-01
rms(prec ) = 0.43553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5237
4.9918 2.6021 2.3577 1.3625 1.3625 0.8029 0.8029 0.7642 0.7642 0.7299
0.4599 0.4599 0.4105 0.3969 0.3969 0.3181 0.2572 0.2252 0.1977 0.1977
0.1464 0.1464 0.1774 0.1661 0.1121 0.1121 0.1343 0.1343 0.1260 0.1177
0.0998 0.0968 0.0847 0.0733 0.0733 0.0267 0.0552 0.0514 0.0514 0.0446
0.0384 0.0673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16219.87553426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.62373240
PAW double counting = 14270.14332419 -14122.36025550
entropy T*S EENTRO = -1.11599558
eigenvalues EBANDS = -1990.92209248
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.26085384 eV
energy without entropy = -140.14485826 energy(sigma->0) = -140.88885531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.1764229E-02 (-0.8279427E-04)
number of electron 184.0000097 magnetization
augmentation part 3.4107823 magnetization
Broyden mixing:
rms(total) = 0.52961E-01 rms(broyden)= 0.52934E-01
rms(prec ) = 0.58964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5435
5.4922 2.8415 2.3378 1.7991 1.1435 0.8866 0.8866 0.7760 0.7346 0.7346
0.4810 0.4810 0.4128 0.4128 0.3492 0.3492 0.2666 0.2258 0.2258 0.1977
0.1977 0.1464 0.1464 0.1725 0.1725 0.1121 0.1121 0.1347 0.1347 0.1261
0.1177 0.0998 0.0968 0.0847 0.0733 0.0733 0.0267 0.0552 0.0514 0.0514
0.0446 0.0384 0.0673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16219.86188927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.62214769
PAW double counting = 14270.56207158 -14122.77877895
entropy T*S EENTRO = -1.11990546
eigenvalues EBANDS = -1990.93223105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.26261807 eV
energy without entropy = -140.14271260 energy(sigma->0) = -140.88931625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.9570015E-03 (-0.1215987E-03)
number of electron 184.0000099 magnetization
augmentation part 3.4388817 magnetization
Broyden mixing:
rms(total) = 0.39252E-01 rms(broyden)= 0.39179E-01
rms(prec ) = 0.43908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5573
5.8156 2.8083 2.4016 1.8586 1.2279 0.9878 0.9878 0.7549 0.7549 0.6436
0.6436 0.4559 0.4559 0.3952 0.3952 0.3967 0.3177 0.2620 0.2356 0.1976
0.1976 0.1908 0.1464 0.1464 0.1704 0.1704 0.1121 0.1121 0.1348 0.1348
0.1261 0.1177 0.0998 0.0968 0.0847 0.0733 0.0733 0.0267 0.0552 0.0514
0.0514 0.0446 0.0384 0.0673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16219.74296993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.61652758
PAW double counting = 14270.49275352 -14122.70825022
entropy T*S EENTRO = -1.10808651
eigenvalues EBANDS = -1991.05951689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.26357507 eV
energy without entropy = -140.15548855 energy(sigma->0) = -140.89421290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.8866022E-03 (-0.1182331E-04)
number of electron 184.0000098 magnetization
augmentation part 3.4348840 magnetization
Broyden mixing:
rms(total) = 0.36524E-01 rms(broyden)= 0.36512E-01
rms(prec ) = 0.40350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5674
6.1590 2.8282 2.1637 1.8608 1.1425 1.1425 0.8248 0.8248 0.6447 0.5019
0.4374 0.4374 0.4038 0.3256 0.2663 0.2226 0.2226 0.2361 0.2182 0.1917
0.1526 0.1526 0.1406 0.0144 0.1334 0.1280 0.1114 0.1114 0.0262 0.0300
0.0322 0.0969 0.0931 0.0640 0.0640 0.0715 0.0715 0.0460 0.0501 0.0506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16219.78268457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.61530575
PAW double counting = 14270.66884656 -14122.88448767
entropy T*S EENTRO = -1.10926734
eigenvalues EBANDS = -1991.01814179
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.26446167 eV
energy without entropy = -140.15519433 energy(sigma->0) = -140.89470589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3510721E-03 (-0.3082138E-04)
number of electron 184.0000098 magnetization
augmentation part 3.4257314 magnetization
Broyden mixing:
rms(total) = 0.52854E-02 rms(broyden)= 0.51863E-02
rms(prec ) = 0.57691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5977
6.5084 3.0025 2.2138 2.2138 1.3144 1.1191 1.1191 0.7284 0.7284 0.5013
0.5013 0.4107 0.4107 0.3963 0.3219 0.2566 0.2566 0.2229 0.2229 0.2162
0.1913 0.1579 0.1579 0.1354 0.1334 0.1271 0.1134 0.1134 0.0146 0.0971
0.0931 0.0718 0.0718 0.0634 0.0634 0.0265 0.0321 0.0296 0.0454 0.0508
0.0508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16219.76794599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.61541481
PAW double counting = 14270.75259858 -14122.96851383
entropy T*S EENTRO = -1.11370756
eigenvalues EBANDS = -1991.02862615
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.26481274 eV
energy without entropy = -140.15110519 energy(sigma->0) = -140.89357689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6123994E-03 (-0.7012709E-05)
number of electron 184.0000098 magnetization
augmentation part 3.4202291 magnetization
Broyden mixing:
rms(total) = 0.26045E-01 rms(broyden)= 0.26027E-01
rms(prec ) = 0.28765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6165
6.7683 3.3893 2.2585 2.2585 1.3692 1.1339 1.1339 0.7473 0.7473 0.5066
0.5066 0.4713 0.4713 0.4301 0.3541 0.3541 0.2489 0.2489 0.2183 0.2183
0.2161 0.1919 0.1601 0.1601 0.0130 0.1362 0.1336 0.1266 0.1133 0.1133
0.0268 0.0286 0.0320 0.0971 0.0931 0.0633 0.0633 0.0718 0.0718 0.0455
0.0508 0.0508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16219.78684180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.61527047
PAW double counting = 14270.55343240 -14122.76952948
entropy T*S EENTRO = -1.11614273
eigenvalues EBANDS = -1991.00758138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.26542514 eV
energy without entropy = -140.14928241 energy(sigma->0) = -140.89337757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2219216E-03 (-0.5519202E-05)
number of electron 184.0000098 magnetization
augmentation part 3.4270708 magnetization
Broyden mixing:
rms(total) = 0.35105E-02 rms(broyden)= 0.34513E-02
rms(prec ) = 0.38984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6301
7.0555 3.6065 2.2715 2.2715 1.4549 1.1450 1.1450 0.7930 0.7930 0.6518
0.4571 0.4571 0.4640 0.4640 0.3844 0.3844 0.2963 0.2487 0.2487 0.2208
0.2208 0.2161 0.1617 0.1617 0.1920 0.0132 0.1373 0.1336 0.1274 0.1125
0.1125 0.0976 0.0929 0.0265 0.0295 0.0319 0.0719 0.0719 0.0626 0.0626
0.0454 0.0508 0.0508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16219.76525792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.61440966
PAW double counting = 14270.37106222 -14122.58707083
entropy T*S EENTRO = -1.11336118
eigenvalues EBANDS = -1991.03139640
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.26564706 eV
energy without entropy = -140.15228589 energy(sigma->0) = -140.89452667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2333167E-03 (-0.1545739E-05)
number of electron 184.0000098 magnetization
augmentation part 3.4279591 magnetization
Broyden mixing:
rms(total) = 0.61999E-02 rms(broyden)= 0.61902E-02
rms(prec ) = 0.68789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6378
7.2188 3.7780 2.2813 2.1995 1.5173 1.1375 1.1375 0.9627 0.7304 0.7304
0.5317 0.4726 0.4726 0.4602 0.4602 0.3448 0.3448 0.2935 0.2406 0.2406
0.2182 0.2182 0.2165 0.1682 0.1682 0.1921 0.0127 0.1397 0.1335 0.1277
0.1097 0.1097 0.0975 0.0922 0.0268 0.0293 0.0318 0.0717 0.0717 0.0617
0.0617 0.0436 0.0520 0.0520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16219.78312820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.61416711
PAW double counting = 14270.27683501 -14122.49282964
entropy T*S EENTRO = -1.11270739
eigenvalues EBANDS = -1991.01418467
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.26588038 eV
energy without entropy = -140.15317299 energy(sigma->0) = -140.89497792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.1055522E-03 (-0.8958143E-06)
number of electron 184.0000098 magnetization
augmentation part 3.4276555 magnetization
Broyden mixing:
rms(total) = 0.54871E-02 rms(broyden)= 0.54822E-02
rms(prec ) = 0.60770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6693
7.4548 4.0819 2.4083 2.1316 1.5660 1.0486 0.9785 0.7604 0.7604 0.7767
0.5034 0.5034 0.4035 0.3315 0.3315 0.2966 0.2584 0.2294 0.2294 0.2113
0.1889 0.1182 0.1182 0.1262 0.1326 0.1341 0.0984 0.0878 0.0109 0.0152
0.0701 0.0701 0.0692 0.0211 0.0536 0.0307 0.0362 0.0362 0.0413 0.0455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16219.78023275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.61416521
PAW double counting = 14270.25631166 -14122.47236873
entropy T*S EENTRO = -1.11288111
eigenvalues EBANDS = -1991.01694760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.26598593 eV
energy without entropy = -140.15310483 energy(sigma->0) = -140.89502556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1141911E-03 (-0.9037300E-06)
number of electron 184.0000098 magnetization
augmentation part 3.4264748 magnetization
Broyden mixing:
rms(total) = 0.17367E-02 rms(broyden)= 0.17314E-02
rms(prec ) = 0.19206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6914
7.6581 4.3503 2.4953 2.2187 1.6093 1.3135 0.9825 0.8378 0.7588 0.7588
0.5770 0.5060 0.5060 0.3979 0.3285 0.3285 0.2786 0.2786 0.2329 0.2329
0.2097 0.1892 0.1261 0.1324 0.1340 0.1129 0.1129 0.0984 0.0880 0.0109
0.0147 0.0696 0.0696 0.0690 0.0213 0.0534 0.0305 0.0354 0.0354 0.0410
0.0446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16219.78940130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.61424522
PAW double counting = 14270.19326607 -14122.40941349
entropy T*S EENTRO = -1.11337570
eigenvalues EBANDS = -1991.00738832
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.26610012 eV
energy without entropy = -140.15272443 energy(sigma->0) = -140.89497489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.8253091E-04 (-0.2992135E-06)
number of electron 184.0000098 magnetization
augmentation part 3.4264329 magnetization
Broyden mixing:
rms(total) = 0.86926E-03 rms(broyden)= 0.86547E-03
rms(prec ) = 0.98521E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7184
7.9485 4.6181 2.8144 2.1685 1.8289 1.4508 1.0558 0.7533 0.7533 0.7744
0.7126 0.5498 0.5498 0.4563 0.3722 0.3277 0.3277 0.2811 0.2811 0.2345
0.2220 0.2102 0.1892 0.1322 0.1340 0.1255 0.1114 0.1114 0.0984 0.0109
0.0151 0.0848 0.0706 0.0706 0.0684 0.0209 0.0534 0.0301 0.0353 0.0353
0.0411 0.0451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16219.79223351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.61412221
PAW double counting = 14270.17125100 -14122.38738425
entropy T*S EENTRO = -1.11335264
eigenvalues EBANDS = -1991.00455285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.26618266 eV
energy without entropy = -140.15283001 energy(sigma->0) = -140.89506511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.5389146E-04 (-0.2991107E-06)
number of electron 184.0000098 magnetization
augmentation part 3.4264068 magnetization
Broyden mixing:
rms(total) = 0.58589E-03 rms(broyden)= 0.58425E-03
rms(prec ) = 0.66001E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7410
8.1097 5.0505 2.8352 2.3015 1.7182 1.6685 1.1339 0.8228 0.8228 0.8519
0.6587 0.6587 0.5506 0.5506 0.4143 0.3848 0.3287 0.3287 0.2845 0.2620
0.2279 0.2279 0.2073 0.1891 0.1265 0.1339 0.1317 0.1042 0.1042 0.0990
0.0109 0.0149 0.0836 0.0690 0.0690 0.0676 0.0217 0.0533 0.0301 0.0343
0.0343 0.0411 0.0450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16219.79416553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.61405167
PAW double counting = 14270.23464481 -14122.45075793
entropy T*S EENTRO = -1.11342160
eigenvalues EBANDS = -1991.00255535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.26623655 eV
energy without entropy = -140.15281494 energy(sigma->0) = -140.89509601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.3435245E-04 (-0.2048770E-06)
number of electron 184.0000098 magnetization
augmentation part 3.4262940 magnetization
Broyden mixing:
rms(total) = 0.68707E-03 rms(broyden)= 0.68519E-03
rms(prec ) = 0.76784E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7592
8.2409 5.1976 3.1238 2.3452 1.8947 1.5710 1.1383 1.0740 0.8390 0.8390
0.7292 0.6958 0.5530 0.5530 0.5117 0.4148 0.3841 0.3284 0.3284 0.2824
0.2585 0.2268 0.2268 0.2016 0.1881 0.1337 0.1312 0.1255 0.1062 0.0983
0.0983 0.0109 0.0141 0.0204 0.0826 0.0658 0.0658 0.0673 0.0534 0.0301
0.0347 0.0347 0.0450 0.0409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16219.79864677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.61406199
PAW double counting = 14270.22083443 -14122.43695504
entropy T*S EENTRO = -1.11338982
eigenvalues EBANDS = -1990.99814307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.26627090 eV
energy without entropy = -140.15288108 energy(sigma->0) = -140.89514096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.1720731E-04 (-0.1121553E-06)
number of electron 184.0000098 magnetization
augmentation part 3.4264075 magnetization
Broyden mixing:
rms(total) = 0.40881E-03 rms(broyden)= 0.40756E-03
rms(prec ) = 0.45996E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7594
8.3615 5.3466 3.0222 2.1881 1.8804 1.3237 1.0787 0.6731 0.6731 0.7055
0.6247 0.5387 0.3757 0.3757 0.3384 0.3127 0.3127 0.2578 0.2282 0.2112
0.1926 0.1719 0.0130 0.0109 0.0172 0.0275 0.0294 0.0334 0.0418 0.0508
0.0508 0.0653 0.0653 0.0804 0.0894 0.0986 0.1146 0.1285 0.1334 0.1320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16219.79989604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.61405145
PAW double counting = 14270.26674191 -14122.48285040
entropy T*S EENTRO = -1.11336681
eigenvalues EBANDS = -1990.99693560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.26628811 eV
energy without entropy = -140.15292130 energy(sigma->0) = -140.89516584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) :-0.8762811E-05 (-0.5886784E-07)
number of electron 184.0000098 magnetization
augmentation part 3.4264075 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10023.00426179
-Hartree energ DENC = -16219.80137316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.61407115
PAW double counting = 14270.27748592 -14122.49359424
entropy T*S EENTRO = -1.11336075
eigenvalues EBANDS = -1990.99549317
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.26629687 eV
energy without entropy = -140.15293612 energy(sigma->0) = -140.89517662
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -60.9809 2 -60.7768 3 -59.8584 4 -62.3068 5 -62.8856
6 -59.7590 7-103.0329 8 -95.1059 9-102.6147 10 -96.7409
11 -96.3461 12 -96.7150 13 -97.2207 14 -95.6804 15 -94.6000
16 -95.0631 17 -81.4792 18 -79.8274 19 -81.2892 20 -81.0347
21 -79.6203 22 -79.6768 23 -80.1257 24 -79.7475 25 -74.6177
26 -74.6384 27 -74.6644 28 -73.9056 29 -74.0197 30 -73.4131
31 -44.5901 32 -44.9314 33 -44.0833 34 -44.0249 35 -46.6479
36 -44.6897 37 -43.3578 38 -43.1936 39 -43.1569 40 -43.0150
41 -44.3006 42 -46.1333 43 -41.2438 44 -41.8394 45 -41.3790
46 -40.6316 47 -41.1607 48 -42.9118 49 -43.6936 50 -41.2852
51 -41.4556 52 -41.1469 53 -40.6189 54 -40.4921 55 -41.5745
56 -41.2883 57 -41.1934 58 -41.0716 59 -40.4179 60 -40.8436
61 -42.3063 62 -41.1141 63 -41.1963 64 -42.0018 65 -40.5740
66 -41.3938 67 -41.1232 68 -40.9840 69 -42.3306 70 -42.0750
71 -45.7227 72 -43.2952
E-fermi : -5.4581 XC(G=0): -1.6560 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2910 2.00000
2 -24.4258 2.00000
3 -23.7930 2.00000
4 -22.9740 2.00000
5 -21.2127 2.00000
6 -20.7644 2.00000
7 -20.5488 2.00000
8 -20.5460 2.00000
9 -20.4603 2.00000
10 -20.3403 2.00000
11 -20.3157 2.00000
12 -19.7980 2.00000
13 -19.1494 2.00000
14 -18.9898 2.00000
15 -18.7478 2.00000
16 -16.9451 2.00000
17 -16.9436 2.00000
18 -16.8225 2.00000
19 -16.0376 2.00000
20 -15.2907 2.00000
21 -14.7711 2.00000
22 -14.0851 2.00000
23 -13.9896 2.00000
24 -13.8684 2.00000
25 -13.5279 2.00000
26 -12.8636 2.00000
27 -12.7024 2.00000
28 -12.6271 2.00000
29 -12.3859 2.00000
30 -12.2955 2.00000
31 -12.2951 2.00000
32 -12.2512 2.00000
33 -12.0576 2.00000
34 -11.8314 2.00000
35 -11.8181 2.00000
36 -11.4929 2.00000
37 -10.8777 2.00000
38 -10.5271 2.00000
39 -10.1470 2.00000
40 -10.1400 2.00000
41 -10.0786 2.00000
42 -9.7312 2.00000
43 -9.5714 2.00000
44 -9.0965 2.00000
45 -9.0227 2.00000
46 -8.8512 2.00000
47 -8.7053 2.00000
48 -8.5847 2.00000
49 -8.1732 2.00000
50 -8.1469 2.00000
51 -7.9715 2.00000
52 -7.8649 2.00000
53 -7.5774 2.00000
54 -7.5239 2.00000
55 -7.4910 2.00000
56 -7.4408 2.00000
57 -7.2223 2.00000
58 -7.2183 2.00000
59 -7.1128 2.00000
60 -6.8152 2.00000
61 -6.5900 2.00000
62 -6.5405 2.00000
63 -6.4917 2.00000
64 -6.3875 2.00000
65 -6.3792 2.00000
66 -6.3267 2.00000
67 -6.2957 2.00000
68 -6.1194 2.00003
69 -6.0137 2.00061
70 -5.9867 2.00120
71 -5.8387 2.02160
72 -5.8129 2.03091
73 -5.7017 2.07090
74 -5.6703 2.06070
75 -5.6374 2.02149
76 -5.6181 1.97999
77 -5.5890 1.88595
78 -5.5752 1.82687
79 -5.5659 1.78164
80 -5.5471 1.67656
81 -5.5168 1.47387
82 -5.5136 1.45016
83 -5.5124 1.44090
84 -5.5120 1.43780
85 -5.5115 1.43405
86 -5.5103 1.42545
87 -5.4997 1.34328
88 -5.4898 1.26444
89 -5.4794 1.17859
90 -5.4744 1.13744
91 -5.4717 1.11466
92 -5.4692 1.09386
93 -5.4615 1.02894
94 -5.4607 1.02192
95 -5.4458 0.89587
96 -5.4341 0.79864
97 -5.4323 0.78322
98 -5.4257 0.72997
99 -5.4098 0.60398
100 -5.4036 0.55744
101 -5.4003 0.53274
102 -5.3923 0.47538
103 -5.3872 0.43931
104 -5.3832 0.41242
105 -5.3803 0.39341
106 -5.3349 0.14582
107 -5.3252 0.10636
108 -5.3189 0.08294
109 -5.2741 -0.02939
110 -5.2247 -0.06981
111 -5.0849 -0.02405
112 -5.0778 -0.02169
113 -5.0571 -0.01572
114 -4.8941 -0.00049
115 -4.8468 -0.00014
116 -4.7553 -0.00001
117 -4.7458 -0.00001
118 -4.7018 -0.00000
119 -4.6510 -0.00000
120 -4.6305 -0.00000
121 -4.5511 -0.00000
122 -4.4267 -0.00000
123 -4.2951 -0.00000
124 -4.2656 -0.00000
125 -3.8581 -0.00000
126 -3.5152 -0.00000
127 -3.4185 -0.00000
128 -3.1849 -0.00000
129 -2.8653 -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
10.423 13.865 -0.009 -0.007 0.010 0.030 0.034 -0.028
13.865 18.443 -0.011 -0.010 0.013 0.040 0.046 -0.037
-0.009 -0.011 -4.477 -0.002 0.008 8.735 0.003 -0.012
-0.007 -0.010 -0.002 -4.486 -0.009 0.003 8.749 0.015
0.010 0.013 0.008 -0.009 -4.489 -0.012 0.015 8.753
0.030 0.040 8.735 0.003 -0.012 -19.185 -0.004 0.017
0.034 0.046 0.003 8.749 0.015 -0.004 -19.207 -0.026
-0.028 -0.037 -0.012 0.015 8.753 0.017 -0.026 -19.212
total augmentation occupancy for first ion, spin component: 1
9.670 -4.491 -0.645 -0.812 0.272 -0.104 -0.110 0.083
-4.491 2.270 0.433 0.342 -0.346 0.058 0.054 -0.060
-0.645 0.433 1.636 0.062 -0.214 0.129 0.001 -0.017
-0.812 0.342 0.062 1.833 0.057 -0.002 0.156 0.012
0.272 -0.346 -0.214 0.057 1.962 -0.019 0.007 0.165
-0.104 0.058 0.129 -0.002 -0.019 0.012 -0.000 -0.002
-0.110 0.054 0.001 0.156 0.007 -0.000 0.015 0.001
0.083 -0.060 -0.017 0.012 0.165 -0.002 0.001 0.017
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald -3421.89449 4919.97903 8524.90848 -1301.89975 578.49700 -749.25033
Hartree -1490.70450 7134.02756 10576.58920 -1176.21004 476.12357 -626.31386
E(xc) -667.06047 -667.21631 -666.96814 -0.74972 -0.19112 -0.64085
Local 2984.59679-14048.48706-21110.50978 2530.82376 -1063.78371 1391.91194
n-local 127.05104 125.69256 126.31240 -1.82161 -2.31414 10.18617
augment -12.33002 -13.47041 -16.35716 4.09755 3.07493 0.14786
Kinetic 2543.95472 2546.57733 2547.26612 -1.24870 37.11496 -15.31111
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 76.3758181 9.8654464 -5.9961411 52.9914996 28.5214886 10.7298275
in kB 13.5964005 1.7562438 -1.0674313 9.4335310 5.0773869 1.9101207
external PRESSURE = 4.7617377 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.389E+02 0.283E+02 0.835E+01 -.386E+02 -.282E+02 -.790E+01 0.167E+01 0.682E+00 0.112E-01 -.231E-03 -.527E-04 -.328E-04
0.223E+02 -.143E+02 0.282E+02 -.220E+02 0.143E+02 -.278E+02 0.641E+00 -.863E+00 0.870E+00 -.224E-03 0.320E-04 -.708E-04
-.261E+02 -.697E+01 -.107E+02 0.259E+02 0.682E+01 0.108E+02 -.176E+00 -.165E+00 0.358E-01 -.646E-04 -.188E-04 0.526E-05
0.981E+01 0.469E+02 0.942E+01 -.884E+01 -.464E+02 -.909E+01 0.360E+00 0.245E+00 0.233E+00 -.167E-03 -.459E-04 0.661E-05
-.418E+02 -.261E+02 -.258E+02 0.421E+02 0.297E+02 0.271E+02 -.106E+00 -.260E+01 -.860E+00 -.869E-04 0.552E-04 0.590E-05
-.450E+02 0.826E+01 -.181E+02 0.444E+02 -.822E+01 0.177E+02 -.175E+00 -.396E-01 -.611E-01 0.157E-03 0.294E-04 -.878E-05
-.655E+02 -.876E+01 0.562E+02 0.796E+02 0.159E+02 -.680E+02 -.754E+01 -.459E+01 0.665E+01 -.332E-04 -.252E-04 -.345E-04
-.766E+01 0.831E+02 -.117E+02 0.807E+01 -.867E+02 0.126E+02 -.117E+00 0.564E+01 -.191E+01 -.113E-03 -.107E-04 -.625E-05
-----------------------------------------------------------------------------------------------
0.516E+02 0.762E+02 0.596E+02 -.355E-14 0.284E-13 0.135E-12 -.517E+02 -.762E+02 -.596E+02 -.171E-01 -.421E-02 -.985E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.14365 10.14234 8.04221 9.774020 5.269227 27.183461
12.32153 7.33804 7.78936 -0.380027 0.399582 1.775505
8.40490 8.58121 6.75794 -1.162404 -0.651783 0.380489
1.28615 16.10243 4.05422 -0.098792 0.327114 0.185282
12.18834 16.80739 1.34020 1.035530 -0.558684 1.212140
14.21341 15.24552 3.68972 -5.351209 4.960920 0.879228
11.08200 9.22342 7.39373 -86.352556 -89.777639 -33.841394
9.19034 10.22447 7.00079 -14.941650 5.112181 -15.355895
11.94871 9.87799 7.64963 100.582557 75.267448 27.144255
0.11802 19.88576 6.16431 0.988267 -0.111854 -0.049143
13.08917 6.59370 11.59232 1.797785 2.973136 1.163043
3.30795 16.09280 10.68389 0.020709 0.035470 0.031363
18.58734 16.50755 2.38483 -0.902818 -0.309840 -0.067148
16.23160 8.09395 3.40195 -2.634403 0.924422 -0.019219
13.37977 6.70896 2.46327 -3.657341 -1.573116 -3.690484
14.15671 7.12581 6.45076 -2.202026 -1.056743 -3.291803
12.24189 8.85978 5.69186 0.216422 2.247069 -0.270014
9.88731 11.93797 10.09173 1.194991 -1.085906 -0.263659
10.09716 11.58295 6.03316 -5.023431 -3.111996 -2.197015
8.11650 10.97216 7.91410 -7.104596 -0.106955 2.320807
8.60800 14.52472 13.44109 -0.026387 0.013209 0.007637
21.90883 10.87642 3.03701 -0.084089 0.307035 0.021180
15.86824 14.94458 1.28503 -0.702388 1.436614 -1.337395
18.01285 0.63963 1.50333 -3.906672 0.513713 -1.537255
8.37511 4.42494 6.70395 0.526284 1.642111 -0.923368
14.01222 7.96425 12.90774 -1.346858 3.471379 -0.996248
29.68734 19.38629 13.77585 0.174968 0.933380 -1.577758
13.67936 8.09939 3.39255 2.379494 -0.602216 0.269840
15.48730 7.69204 5.89182 5.310719 1.444522 -2.515531
13.78124 5.44085 0.99504 -6.471980 -2.648161 8.325253
10.41600 9.46946 9.04521 -2.810215 1.940975 -0.130845
11.25910 10.99560 8.39143 -1.625844 2.663292 1.889095
11.91078 10.40908 5.40195 0.676768 -2.919062 -0.127496
12.08946 6.73044 8.64245 -0.188748 0.096352 1.523537
13.24434 6.81657 7.47623 -1.982396 -2.252326 2.655611
11.56197 7.13137 7.10426 -1.204607 -0.997627 -2.187108
7.59649 8.85640 6.05454 -0.055344 -0.847855 -0.233932
7.89923 8.48330 7.79531 0.743886 -0.069993 -1.302345
8.92211 7.59708 6.54038 -0.421488 0.432793 -0.460980
9.11598 11.45057 5.10673 3.430496 0.769893 1.367459
7.22492 10.45381 8.40545 3.687972 2.279636 -2.291545
11.04249 9.77729 6.20470 -0.047154 3.068898 -3.727988
15.88556 11.00134 9.62066 -0.288475 -0.324513 0.045209
16.43769 0.94956 0.83840 3.944597 -0.823376 1.665566
11.48988 10.16620 11.37441 -0.171944 0.287756 -0.539416
12.58061 3.62089 12.21723 0.239477 0.739116 -0.035754
16.41032 6.99032 11.08032 -0.313466 -0.028764 -0.242987
13.28536 9.21951 12.52624 1.144755 -2.639173 0.436281
14.49904 9.49110 13.04538 -1.199378 -3.618944 -0.721704
22.43693 8.74262 11.70319 0.000631 -0.000045 -0.000620
29.90840 0.68870 11.65646 -0.156929 -0.960766 1.551942
21.12383 14.10008 3.22560 -0.365355 0.089542 -0.149682
3.58243 0.65575 6.68753 -0.904500 -0.218985 -0.120116
9.52327 11.09070 3.17081 -0.291772 0.091796 0.771636
8.97938 6.43844 5.52215 -0.387459 -1.748669 0.922488
13.33088 16.32969 9.53068 0.001257 -0.001958 -0.002297
25.39339 1.10586 0.54383 0.018495 -0.006958 -0.004094
13.84340 16.56294 3.12200 0.747810 -1.428125 -0.050022
13.86742 16.04645 4.81313 1.605830 -1.722018 -2.135255
12.76855 15.45140 3.45843 2.331393 -1.407069 -0.376038
14.79045 15.66419 14.68180 1.375650 -0.798841 2.261636
17.01097 18.96537 4.82405 0.231777 -0.310283 -0.389652
15.23187 8.11381 1.00765 0.567076 -0.226755 0.967729
17.24857 7.27510 4.18277 -0.038895 -0.713059 -0.122965
11.76141 6.01143 2.59245 2.022927 0.842209 0.463725
12.57272 7.90204 1.28977 0.921329 -0.849681 1.231565
13.91683 8.78916 10.18094 -0.391660 -0.316462 0.123220
12.31593 5.81415 5.32121 1.329308 0.727713 0.569382
14.08730 8.50696 7.01679 0.165131 0.930702 0.514474
16.79536 7.37889 7.81355 -0.815599 -0.000072 -0.469072
14.41013 5.78690 0.46715 6.522344 2.530662 -5.150201
13.84661 4.41841 1.34051 0.300203 2.056407 -0.954596
-----------------------------------------------------------------------------------
total drift: -0.047854 -0.012622 -0.006634
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -141.2662968694 eV
energy without entropy= -140.1529361195 energy(sigma->0) = -140.89517662
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.805 1.697 0.040 2.541
2 0.722 1.413 0.024 2.159
3 0.680 1.462 0.016 2.159
4 0.888 0.786 0.000 1.675
5 0.904 0.738 0.000 1.642
6 0.797 0.945 0.007 1.749
7 0.955 1.596 0.754 3.305
8 0.741 1.190 0.506 2.436
9 1.001 1.248 0.468 2.717
10 0.952 0.458 0.000 1.410
11 0.936 0.441 0.023 1.401
12 0.948 0.484 0.000 1.432
13 0.977 0.383 0.001 1.361
14 0.863 0.560 0.038 1.461
15 0.694 0.811 0.159 1.665
16 0.786 0.906 0.255 1.947
17 1.320 2.631 0.005 3.957
18 1.327 2.516 0.000 3.843
19 1.301 2.678 0.005 3.984
20 1.260 2.881 0.008 4.150
21 1.326 2.518 0.000 3.845
22 1.327 2.513 0.000 3.840
23 1.329 2.501 0.000 3.830
24 1.323 2.522 0.000 3.846
25 1.137 1.571 0.000 2.707
26 1.085 1.712 0.003 2.801
27 1.138 1.566 0.000 2.704
28 1.099 1.781 0.007 2.886
29 1.093 1.870 0.009 2.972
30 0.994 2.166 0.016 3.176
31 0.132 0.002 0.000 0.134
32 0.122 0.002 0.000 0.124
33 0.085 0.001 0.000 0.086
34 0.165 0.003 0.000 0.168
35 0.185 0.003 0.000 0.188
36 0.173 0.003 0.000 0.176
37 0.158 0.002 0.000 0.160
38 0.150 0.002 0.000 0.151
39 0.150 0.002 0.000 0.152
40 0.095 0.001 0.000 0.096
41 0.115 0.002 0.000 0.117
42 0.158 0.004 0.000 0.161
43 0.097 0.000 0.000 0.097
44 0.087 0.000 0.000 0.087
45 0.095 0.000 0.000 0.095
46 0.102 0.000 0.000 0.102
47 0.097 0.000 0.000 0.097
48 0.100 0.001 0.000 0.101
49 0.089 0.001 0.000 0.090
50 0.097 0.000 0.000 0.097
51 0.093 0.000 0.000 0.093
52 0.095 0.000 0.000 0.095
53 0.099 0.000 0.000 0.099
54 0.102 0.000 0.000 0.102
55 0.098 0.000 0.000 0.098
56 0.097 0.000 0.000 0.097
57 0.098 0.000 0.000 0.098
58 0.110 0.001 0.000 0.111
59 0.120 0.001 0.000 0.121
60 0.112 0.001 0.000 0.112
61 0.083 0.000 0.000 0.083
62 0.097 0.000 0.000 0.097
63 0.100 0.000 0.000 0.100
64 0.140 0.001 0.000 0.141
65 0.121 0.000 0.000 0.121
66 0.110 0.000 0.000 0.111
67 0.099 0.000 0.000 0.099
68 0.102 0.000 0.000 0.102
69 0.140 0.001 0.000 0.141
70 0.090 0.000 0.000 0.090
71 0.203 0.007 0.000 0.211
72 0.144 0.003 0.000 0.147
--------------------------------------------------
tot 35.62 46.59 2.35 84.55
total amount of memory used by VASP MPI-rank0 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 974.518
User time (sec): 835.749
System time (sec): 138.769
Elapsed time (sec): 977.175
Maximum memory used (kb): 1342624.
Average memory used (kb): N/A
Minor page faults: 533200
Major page faults: 0
Voluntary context switches: 18949