iterations/neb0_image04_iter50_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 08:35:01
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 0.211 0.528 0.318- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.263 0.397 0.270- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.132 0.456 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.651 0.639 0.494- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.556 0.581 0.501- 57 1.10 56 1.10 55 1.10 12 1.86
6 0.600 0.775 0.493- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.265 0.490 0.277- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.164 0.536 0.238- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.74
10 0.444 0.475 0.350- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.370 0.423 0.478- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.611 0.575 0.448- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.647 0.725 0.448- 24 1.67 23 1.67 4 1.86 6 1.88
14 0.641 0.422 0.443- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.575 0.321 0.372- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.570 0.366 0.567- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.522 0.178- 33 0.98 7 1.65
18 0.304 0.512 0.348- 9 1.65 7 1.65
19 0.188 0.562 0.144- 40 0.97 8 1.67
20 0.129 0.597 0.266- 41 0.97 8 1.67
21 0.606 0.583 0.339- 54 0.98 12 1.65
22 0.631 0.500 0.471- 14 1.64 12 1.65
23 0.644 0.714 0.338- 61 0.97 13 1.67
24 0.695 0.767 0.464- 62 0.97 13 1.67
25 0.390 0.477 0.394- 10 1.74 9 1.74 11 1.76
26 0.341 0.460 0.563- 48 1.02 49 1.02 11 1.73
27 0.463 0.556 0.352- 50 1.02 51 1.02 10 1.73
28 0.595 0.370 0.461- 14 1.74 16 1.76 15 1.76
29 0.606 0.385 0.654- 70 1.02 69 1.02 16 1.72
30 0.610 0.258 0.334- 71 1.01 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.219 0.579 0.342- 1 1.11
33 0.252 0.544 0.148- 17 0.98
34 0.257 0.374 0.336- 2 1.10
35 0.294 0.378 0.244- 2 1.10
36 0.236 0.380 0.225- 2 1.10
37 0.106 0.463 0.170- 3 1.10
38 0.117 0.439 0.282- 3 1.10
39 0.155 0.416 0.197- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.584 0.291- 20 0.97
42 0.372 0.560 0.264- 9 1.49
43 0.355 0.599 0.415- 9 1.49
44 0.469 0.425 0.405- 10 1.50
45 0.446 0.455 0.255- 10 1.49
46 0.339 0.373 0.437- 11 1.49
47 0.410 0.388 0.517- 11 1.49
48 0.309 0.477 0.552- 26 1.02
49 0.357 0.491 0.607- 26 1.02
50 0.489 0.568 0.312- 27 1.02
51 0.467 0.579 0.413- 27 1.02
52 0.646 0.640 0.567- 4 1.10
53 0.685 0.621 0.482- 4 1.10
54 0.619 0.624 0.315- 21 0.98
55 0.556 0.573 0.574- 5 1.10
56 0.536 0.541 0.470- 5 1.10
57 0.540 0.629 0.487- 5 1.10
58 0.599 0.826 0.464- 6 1.10
59 0.602 0.781 0.566- 6 1.10
60 0.567 0.752 0.478- 6 1.10
61 0.651 0.751 0.300- 23 0.97
62 0.695 0.802 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.49
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.289 0.405- 15 1.49
66 0.567 0.363 0.292- 15 1.49
67 0.533 0.415 0.574- 16 1.49
68 0.554 0.296 0.579- 16 1.49
69 0.612 0.434 0.669- 29 1.02
70 0.633 0.356 0.667- 29 1.02
71 0.635 0.269 0.290- 30 1.01
72 0.620 0.220 0.375- 30 1.02
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)
0.210732570 0.527728870 0.318371460
0.262544210 0.397097510 0.270459300
0.132447230 0.456482390 0.220194800
0.651063360 0.638962800 0.493780580
0.555751990 0.580839040 0.501094200
0.599621150 0.775397290 0.493199140
0.264523830 0.490337850 0.276787740
0.164078260 0.536132020 0.237817450
0.355846790 0.540163590 0.353258780
0.443899330 0.474683040 0.350345390
0.370311800 0.422665260 0.477615130
0.611465990 0.575042950 0.447958080
0.647434370 0.725137210 0.448422700
0.640671150 0.421697820 0.442705090
0.575487600 0.320596520 0.371714830
0.570367780 0.365941000 0.566859640
0.276799850 0.521951650 0.177902010
0.304288290 0.511540170 0.347603050
0.188335090 0.562231180 0.143502970
0.128721500 0.596873320 0.265819680
0.606186500 0.583396800 0.338932680
0.631106560 0.499919450 0.470636550
0.643747070 0.713852190 0.338099100
0.694872320 0.767406360 0.464173540
0.390115730 0.476816260 0.394429850
0.341008270 0.460294460 0.563208910
0.462876960 0.556391810 0.351803140
0.594970800 0.369913260 0.460784700
0.605561430 0.384895650 0.654003650
0.610301020 0.257829090 0.334123780
0.199118180 0.499276480 0.377021160
0.218776070 0.578545310 0.342406460
0.251626530 0.543752870 0.147983230
0.257238790 0.373912830 0.336087910
0.294211780 0.378009730 0.243663250
0.235773740 0.380414640 0.225469790
0.105953620 0.462974730 0.170154830
0.116793160 0.439066390 0.282460840
0.154620220 0.416363600 0.196686680
0.169692700 0.585433800 0.100421010
0.100235990 0.584058840 0.291417640
0.372322540 0.560202180 0.263720320
0.354817270 0.598864740 0.414646400
0.469135100 0.424676340 0.404670350
0.446280910 0.454742860 0.254747120
0.338860400 0.373227300 0.437319010
0.409967900 0.388459650 0.516526510
0.309463550 0.476821850 0.551780430
0.356905070 0.491168190 0.606936730
0.489162450 0.568006250 0.312088860
0.466739750 0.578521440 0.412595920
0.646137830 0.639956390 0.566617890
0.685292060 0.620961020 0.481535590
0.619447970 0.624208470 0.314849040
0.555675490 0.572928120 0.573933930
0.535959950 0.540706090 0.470288590
0.539763950 0.628969210 0.486827070
0.598840460 0.825980330 0.463953150
0.601756620 0.781065480 0.566196370
0.567411370 0.751512180 0.478417680
0.651028300 0.751388320 0.299957060
0.695143240 0.801765330 0.509534460
0.651992180 0.416813190 0.345961970
0.679804340 0.401162210 0.497716850
0.533683340 0.288651690 0.404598070
0.567233950 0.363410620 0.292093960
0.532987090 0.414883830 0.574018810
0.553500720 0.296331590 0.578533750
0.612073140 0.433816200 0.668523040
0.632734970 0.355974710 0.667316370
0.634788260 0.268582250 0.289720810
0.619588030 0.219518800 0.374801300
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)
0.21073257 0.52772887 0.31837146
0.26254421 0.39709751 0.27045930
0.13244723 0.45648239 0.22019480
0.65106336 0.63896280 0.49378058
0.55575199 0.58083904 0.50109420
0.59962115 0.77539729 0.49319914
0.26452383 0.49033785 0.27678774
0.16407826 0.53613202 0.23781745
0.35584679 0.54016359 0.35325878
0.44389933 0.47468304 0.35034539
0.37031180 0.42266526 0.47761513
0.61146599 0.57504295 0.44795808
0.64743437 0.72513721 0.44842270
0.64067115 0.42169782 0.44270509
0.57548760 0.32059652 0.37171483
0.57036778 0.36594100 0.56685964
0.27679985 0.52195165 0.17790201
0.30428829 0.51154017 0.34760305
0.18833509 0.56223118 0.14350297
0.12872150 0.59687332 0.26581968
0.60618650 0.58339680 0.33893268
0.63110656 0.49991945 0.47063655
0.64374707 0.71385219 0.33809910
0.69487232 0.76740636 0.46417354
0.39011573 0.47681626 0.39442985
0.34100827 0.46029446 0.56320891
0.46287696 0.55639181 0.35180314
0.59497080 0.36991326 0.46078470
0.60556143 0.38489565 0.65400365
0.61030102 0.25782909 0.33412378
0.19911818 0.49927648 0.37702116
0.21877607 0.57854531 0.34240646
0.25162653 0.54375287 0.14798323
0.25723879 0.37391283 0.33608791
0.29421178 0.37800973 0.24366325
0.23577374 0.38041464 0.22546979
0.10595362 0.46297473 0.17015483
0.11679316 0.43906639 0.28246084
0.15462022 0.41636360 0.19668668
0.16969270 0.58543380 0.10042101
0.10023599 0.58405884 0.29141764
0.37232254 0.56020218 0.26372032
0.35481727 0.59886474 0.41464640
0.46913510 0.42467634 0.40467035
0.44628091 0.45474286 0.25474712
0.33886040 0.37322730 0.43731901
0.40996790 0.38845965 0.51652651
0.30946355 0.47682185 0.55178043
0.35690507 0.49116819 0.60693673
0.48916245 0.56800625 0.31208886
0.46673975 0.57852144 0.41259592
0.64613783 0.63995639 0.56661789
0.68529206 0.62096102 0.48153559
0.61944797 0.62420847 0.31484904
0.55567549 0.57292812 0.57393393
0.53595995 0.54070609 0.47028859
0.53976395 0.62896921 0.48682707
0.59884046 0.82598033 0.46395315
0.60175662 0.78106548 0.56619637
0.56741137 0.75151218 0.47841768
0.65102830 0.75138832 0.29995706
0.69514324 0.80176533 0.50953446
0.65199218 0.41681319 0.34596197
0.67980434 0.40116221 0.49771685
0.53368334 0.28865169 0.40459807
0.56723395 0.36341062 0.29209396
0.53298709 0.41488383 0.57401881
0.55350072 0.29633159 0.57853375
0.61207314 0.43381620 0.66852304
0.63273497 0.35597471 0.66731637
0.63478826 0.26858225 0.28972081
0.61958803 0.21951880 0.37480130
position of ions in cartesian coordinates (Angst):
6.32197710 10.55457740 4.77557190
7.87632630 7.94195020 4.05688950
3.97341690 9.12964780 3.30292200
19.53190080 12.77925600 7.40670870
16.67255970 11.61678080 7.51641300
17.98863450 15.50794580 7.39798710
7.93571490 9.80675700 4.15181610
4.92234780 10.72264040 3.56726175
10.67540370 10.80327180 5.29888170
13.31697990 9.49366080 5.25518085
11.10935400 8.45330520 7.16422695
18.34397970 11.50085900 6.71937120
19.42303110 14.50274420 6.72634050
19.22013450 8.43395640 6.64057635
17.26462800 6.41193040 5.57572245
17.11103340 7.31882000 8.50289460
8.30399550 10.43903300 2.66853015
9.12864870 10.23080340 5.21404575
5.65005270 11.24462360 2.15254455
3.86164500 11.93746640 3.98729520
18.18559500 11.66793600 5.08399020
18.93319680 9.99838900 7.05954825
19.31241210 14.27704380 5.07148650
20.84616960 15.34812720 6.96260310
11.70347190 9.53632520 5.91644775
10.23024810 9.20588920 8.44813365
13.88630880 11.12783620 5.27704710
17.84912400 7.39826520 6.91177050
18.16684290 7.69791300 9.81005475
18.30903060 5.15658180 5.01185670
5.97354540 9.98552960 5.65531740
6.56328210 11.57090620 5.13609690
7.54879590 10.87505740 2.21974845
7.71716370 7.47825660 5.04131865
8.82635340 7.56019460 3.65494875
7.07321220 7.60829280 3.38204685
3.17860860 9.25949460 2.55232245
3.50379480 8.78132780 4.23691260
4.63860660 8.32727200 2.95030020
5.09078100 11.70867600 1.50631515
3.00707970 11.68117680 4.37126460
11.16967620 11.20404360 3.95580480
10.64451810 11.97729480 6.21969600
14.07405300 8.49352680 6.07005525
13.38842730 9.09485720 3.82120680
10.16581200 7.46454600 6.55978515
12.29903700 7.76919300 7.74789765
9.28390650 9.53643700 8.27670645
10.70715210 9.82336380 9.10405095
14.67487350 11.36012500 4.68133290
14.00219250 11.57042880 6.18893880
19.38413490 12.79912780 8.49926835
20.55876180 12.41922040 7.22303385
18.58343910 12.48416940 4.72273560
16.67026470 11.45856240 8.60900895
16.07879850 10.81412180 7.05432885
16.19291850 12.57938420 7.30240605
17.96521380 16.51960660 6.95929725
18.05269860 15.62130960 8.49294555
17.02234110 15.03024360 7.17626520
19.53084900 15.02776640 4.49935590
20.85429720 16.03530660 7.64301690
19.55976540 8.33626380 5.18942955
20.39413020 8.02324420 7.46575275
16.01050020 5.77303380 6.06897105
17.01701850 7.26821240 4.38140940
15.98961270 8.29767660 8.61028215
16.60502160 5.92663180 8.67800625
18.36219420 8.67632400 10.02784560
18.98204910 7.11949420 10.00974555
19.04364780 5.37164500 4.34581215
18.58764090 4.39037600 5.62201950
--------------------------------------------------------------------------------------------------------
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 563027. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7995. 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 2396
Maximum index for augmentation-charges 1421 (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 : 330
total energy-change (2. order) : 0.1448853E+04 (-0.4420551E+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 = 14390.57012774
-Hartree energ DENC = -19908.26593305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91175117
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01143043
eigenvalues EBANDS = -1103.22455816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.85277032 eV
energy without entropy = 1448.84133989 energy(sigma->0) = 1448.84896017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224843E+04 (-0.1148753E+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 = 14390.57012774
-Hartree energ DENC = -19908.26593305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91175117
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05804403
eigenvalues EBANDS = -2328.11427702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.00966505 eV
energy without entropy = 223.95162103 energy(sigma->0) = 223.99031704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5869454E+03 (-0.5838733E+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 = 14390.57012774
-Hartree energ DENC = -19908.26593305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91175117
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02998366
eigenvalues EBANDS = -2915.03164696
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.93576526 eV
energy without entropy = -362.96574891 energy(sigma->0) = -362.94575981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7041127E+02 (-0.7017101E+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 = 14390.57012774
-Hartree energ DENC = -19908.26593305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91175117
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03855152
eigenvalues EBANDS = -2985.45148217
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.34703260 eV
energy without entropy = -433.38558412 energy(sigma->0) = -433.35988311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1593667E+01 (-0.1591024E+01)
number of electron 184.0000053 magnetization
augmentation part 8.2813198 magnetization
Broyden mixing:
rms(total) = 0.42617E+01 rms(broyden)= 0.42592E+01
rms(prec ) = 0.44216E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14390.57012774
-Hartree energ DENC = -19908.26593305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91175117
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03895550
eigenvalues EBANDS = -2987.04555282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.94069927 eV
energy without entropy = -434.97965478 energy(sigma->0) = -434.95368444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4591214E+02 (-0.1478945E+02)
number of electron 184.0000044 magnetization
augmentation part 6.3869821 magnetization
Broyden mixing:
rms(total) = 0.20808E+01 rms(broyden)= 0.20800E+01
rms(prec ) = 0.21191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14390.57012774
-Hartree energ DENC = -20336.77844792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.20582446
PAW double counting = 10127.96172774 -9982.47083994
entropy T*S EENTRO = 0.04599267
eigenvalues EBANDS = -2532.80465451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02856415 eV
energy without entropy = -389.07455682 energy(sigma->0) = -389.04389504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3461794E+01 (-0.1331586E+01)
number of electron 184.0000043 magnetization
augmentation part 6.0965091 magnetization
Broyden mixing:
rms(total) = 0.10384E+01 rms(broyden)= 0.10382E+01
rms(prec ) = 0.10635E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
1.2883 1.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14390.57012774
-Hartree energ DENC = -20479.49167963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.40546417
PAW double counting = 15027.78920987 -14883.01930398
entropy T*S EENTRO = 0.02501497
eigenvalues EBANDS = -2394.08730922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56677048 eV
energy without entropy = -385.59178545 energy(sigma->0) = -385.57510880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1481872E+01 (-0.1843860E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1893833 magnetization
Broyden mixing:
rms(total) = 0.43219E+00 rms(broyden)= 0.43212E+00
rms(prec ) = 0.45195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4592
2.2440 1.0669 1.0669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14390.57012774
-Hartree energ DENC = -20552.95508770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.39881629
PAW double counting = 17251.49621665 -17106.93753844
entropy T*S EENTRO = 0.05444356
eigenvalues EBANDS = -2322.95358228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.08489858 eV
energy without entropy = -384.13934214 energy(sigma->0) = -384.10304643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5185403E+00 (-0.1430963E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1664310 magnetization
Broyden mixing:
rms(total) = 0.11554E+00 rms(broyden)= 0.11535E+00
rms(prec ) = 0.13565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3148
2.3360 1.0690 1.0690 0.7852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14390.57012774
-Hartree energ DENC = -20634.44944469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44204592
PAW double counting = 18892.43399234 -18748.16650966
entropy T*S EENTRO = 0.03001455
eigenvalues EBANDS = -2244.66829008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56635828 eV
energy without entropy = -383.59637283 energy(sigma->0) = -383.57636313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7473420E-01 (-0.1826920E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1562732 magnetization
Broyden mixing:
rms(total) = 0.92446E-01 rms(broyden)= 0.92363E-01
rms(prec ) = 0.10884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1808
2.3053 1.1408 0.8957 0.7810 0.7810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14390.57012774
-Hartree energ DENC = -20655.15405629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.09626215
PAW double counting = 19033.89178545 -18889.61617365
entropy T*S EENTRO = 0.03686982
eigenvalues EBANDS = -2224.55814489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49162408 eV
energy without entropy = -383.52849389 energy(sigma->0) = -383.50391402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2468292E-01 (-0.1147213E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1507717 magnetization
Broyden mixing:
rms(total) = 0.87923E-01 rms(broyden)= 0.87779E-01
rms(prec ) = 0.10517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1782
2.2462 1.3497 1.0898 1.0898 0.9079 0.3859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14390.57012774
-Hartree energ DENC = -20663.74881741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22984761
PAW double counting = 19019.78490634 -18875.47300192
entropy T*S EENTRO = 0.05222839
eigenvalues EBANDS = -2216.12393751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46694115 eV
energy without entropy = -383.51916955 energy(sigma->0) = -383.48435062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1778965E-01 (-0.1211364E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1510760 magnetization
Broyden mixing:
rms(total) = 0.11687E+00 rms(broyden)= 0.11654E+00
rms(prec ) = 0.13198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1171
2.0067 2.0067 1.0715 1.0715 0.6431 0.6431 0.3773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14390.57012774
-Hartree energ DENC = -20676.84509926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43194388
PAW double counting = 19002.70565529 -18858.34141322
entropy T*S EENTRO = 0.05540789
eigenvalues EBANDS = -2203.26747941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44915151 eV
energy without entropy = -383.50455939 energy(sigma->0) = -383.46762080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2424719E-01 (-0.2707166E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1528585 magnetization
Broyden mixing:
rms(total) = 0.52081E-01 rms(broyden)= 0.51619E-01
rms(prec ) = 0.66598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1404
2.2705 2.2705 1.0799 1.0799 0.8163 0.8163 0.3948 0.3948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14390.57012774
-Hartree energ DENC = -20686.82788237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60284987
PAW double counting = 18995.43502261 -18851.04506976
entropy T*S EENTRO = 0.05481209
eigenvalues EBANDS = -2193.45647010
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42490432 eV
energy without entropy = -383.47971641 energy(sigma->0) = -383.44317502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.8785173E-02 (-0.2336407E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1480037 magnetization
Broyden mixing:
rms(total) = 0.58936E-01 rms(broyden)= 0.58773E-01
rms(prec ) = 0.68474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0973
2.4813 2.4813 1.1009 1.1009 0.8675 0.5925 0.5925 0.3888 0.2706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14390.57012774
-Hartree energ DENC = -20701.48449835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85984837
PAW double counting = 18996.11667824 -18851.70101074
entropy T*S EENTRO = 0.04892698
eigenvalues EBANDS = -2179.06789699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41611915 eV
energy without entropy = -383.46504613 energy(sigma->0) = -383.43242814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2482114E-02 (-0.1434770E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1458622 magnetization
Broyden mixing:
rms(total) = 0.57513E-01 rms(broyden)= 0.57316E-01
rms(prec ) = 0.66628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
2.7255 2.7255 1.1322 1.1322 1.0299 0.7837 0.7837 0.3727 0.3275 0.3275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14390.57012774
-Hartree energ DENC = -20708.66162320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96313563
PAW double counting = 18986.56304208 -18842.12991435
entropy T*S EENTRO = 0.05160955
eigenvalues EBANDS = -2172.01172008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41363703 eV
energy without entropy = -383.46524659 energy(sigma->0) = -383.43084022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.4359473E-03 (-0.8973875E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1453747 magnetization
Broyden mixing:
rms(total) = 0.28009E-01 rms(broyden)= 0.27982E-01
rms(prec ) = 0.34366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1626
3.1487 2.5560 1.2567 1.2567 0.8945 0.8945 0.9188 0.7876 0.3820 0.3466
0.3466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14390.57012774
-Hartree energ DENC = -20720.01845510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10488002
PAW double counting = 18966.50680002 -18822.05585745
entropy T*S EENTRO = 0.04989402
eigenvalues EBANDS = -2160.81229593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41320109 eV
energy without entropy = -383.46309511 energy(sigma->0) = -383.42983243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9349855E-02 (-0.7360577E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1452344 magnetization
Broyden mixing:
rms(total) = 0.10633E-01 rms(broyden)= 0.10511E-01
rms(prec ) = 0.15859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
3.9814 2.4947 1.5803 1.5803 1.0388 1.0388 0.8513 0.8513 0.7672 0.3798
0.3453 0.3453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14390.57012774
-Hartree energ DENC = -20728.75615887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18222810
PAW double counting = 18954.03499282 -18809.57919649
entropy T*S EENTRO = 0.05033024
eigenvalues EBANDS = -2152.16658008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42255094 eV
energy without entropy = -383.47288119 energy(sigma->0) = -383.43932769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1415058E-01 (-0.4340785E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1450461 magnetization
Broyden mixing:
rms(total) = 0.86544E-02 rms(broyden)= 0.86232E-02
rms(prec ) = 0.10793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3185
4.5370 2.3918 2.3918 1.1560 1.1560 0.9725 0.9725 0.9533 0.7707 0.7707
0.3780 0.3454 0.3454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14390.57012774
-Hartree energ DENC = -20739.55120391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25364808
PAW double counting = 18936.95492901 -18792.49313339
entropy T*S EENTRO = 0.04995885
eigenvalues EBANDS = -2141.46273350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43670152 eV
energy without entropy = -383.48666037 energy(sigma->0) = -383.45335447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6948960E-02 (-0.2002834E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1449139 magnetization
Broyden mixing:
rms(total) = 0.11552E-01 rms(broyden)= 0.11542E-01
rms(prec ) = 0.12951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3170
4.9288 2.4609 2.4609 1.0641 1.0641 1.1467 1.1467 1.0037 0.7407 0.7407
0.6102 0.3790 0.3456 0.3456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14390.57012774
-Hartree energ DENC = -20742.90087760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27269402
PAW double counting = 18937.91824025 -18793.45758154
entropy T*S EENTRO = 0.05014829
eigenvalues EBANDS = -2138.13810723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44365048 eV
energy without entropy = -383.49379877 energy(sigma->0) = -383.46036658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4588432E-02 (-0.3269961E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1447256 magnetization
Broyden mixing:
rms(total) = 0.13314E-01 rms(broyden)= 0.13311E-01
rms(prec ) = 0.14679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4255
5.7895 2.5423 2.5423 1.9560 1.1848 1.1848 0.8596 0.8596 0.9569 0.8314
0.8314 0.7744 0.3785 0.3456 0.3456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14390.57012774
-Hartree energ DENC = -20744.39503725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27473098
PAW double counting = 18940.29557490 -18795.83427826
entropy T*S EENTRO = 0.05005751
eigenvalues EBANDS = -2136.65112014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44823891 eV
energy without entropy = -383.49829643 energy(sigma->0) = -383.46492475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8826694E-02 (-0.1503561E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1445189 magnetization
Broyden mixing:
rms(total) = 0.78979E-02 rms(broyden)= 0.78445E-02
rms(prec ) = 0.90773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4547
6.4182 2.8949 2.2970 2.2970 1.1701 1.1701 0.9644 0.9644 0.9723 0.7662
0.7662 0.7625 0.7625 0.3786 0.3455 0.3455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14390.57012774
-Hartree energ DENC = -20746.39214337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26449043
PAW double counting = 18946.40597334 -18801.94196088
entropy T*S EENTRO = 0.04962084
eigenvalues EBANDS = -2134.65487931
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45706561 eV
energy without entropy = -383.50668645 energy(sigma->0) = -383.47360589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3103265E-02 (-0.3802941E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1445482 magnetization
Broyden mixing:
rms(total) = 0.48731E-02 rms(broyden)= 0.48583E-02
rms(prec ) = 0.54302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4559
6.6121 3.1117 2.2139 1.9760 1.2123 1.2123 1.2302 1.2302 0.8672 0.8672
0.7670 0.7670 0.8069 0.8069 0.3786 0.3455 0.3455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14390.57012774
-Hartree energ DENC = -20746.85543000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25954294
PAW double counting = 18947.14243800 -18802.67777543
entropy T*S EENTRO = 0.05004210
eigenvalues EBANDS = -2134.19081981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46016887 eV
energy without entropy = -383.51021097 energy(sigma->0) = -383.47684957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1722419E-02 (-0.2037611E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1445349 magnetization
Broyden mixing:
rms(total) = 0.33517E-02 rms(broyden)= 0.33329E-02
rms(prec ) = 0.37654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4557
7.0129 3.2625 2.2492 1.8816 1.1583 1.1583 1.2856 1.2856 0.8976 0.8976
0.7546 0.7546 0.9244 0.8054 0.8054 0.3786 0.3455 0.3455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14390.57012774
-Hartree energ DENC = -20747.09249109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25779260
PAW double counting = 18947.05227966 -18802.58837767
entropy T*S EENTRO = 0.05029757
eigenvalues EBANDS = -2133.95322570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46189129 eV
energy without entropy = -383.51218886 energy(sigma->0) = -383.47865715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1124845E-02 (-0.4131891E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1444301 magnetization
Broyden mixing:
rms(total) = 0.22666E-02 rms(broyden)= 0.22658E-02
rms(prec ) = 0.25557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5648
7.4804 3.6882 2.4637 2.2181 2.0323 1.2692 1.2692 1.2464 1.0187 1.0187
0.8782 0.8782 0.7602 0.7602 0.9146 0.7650 0.3786 0.3455 0.3455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14390.57012774
-Hartree energ DENC = -20747.27197067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25653576
PAW double counting = 18947.19183426 -18802.72805613
entropy T*S EENTRO = 0.05018222
eigenvalues EBANDS = -2133.77337492
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46301614 eV
energy without entropy = -383.51319836 energy(sigma->0) = -383.47974354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2541208E-02 (-0.1926581E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1444368 magnetization
Broyden mixing:
rms(total) = 0.84086E-03 rms(broyden)= 0.83436E-03
rms(prec ) = 0.10097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5736
7.7738 4.2839 2.4760 2.4760 1.9125 1.2041 1.2041 1.2704 1.0504 1.0504
0.8775 0.8775 0.7590 0.7590 0.8390 0.8390 0.7500 0.3455 0.3455 0.3786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14390.57012774
-Hartree energ DENC = -20747.51386765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25314226
PAW double counting = 18948.09586559 -18803.63212018
entropy T*S EENTRO = 0.05014275
eigenvalues EBANDS = -2133.53055344
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46555734 eV
energy without entropy = -383.51570009 energy(sigma->0) = -383.48227159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3174896E-03 (-0.9264871E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1444067 magnetization
Broyden mixing:
rms(total) = 0.89479E-03 rms(broyden)= 0.89448E-03
rms(prec ) = 0.10440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5600
7.9144 4.3966 2.5355 2.5355 1.4654 1.4654 1.2297 1.2297 1.0218 1.0218
1.0153 1.0153 0.8606 0.8606 0.7547 0.7547 0.8264 0.7857 0.3786 0.3455
0.3455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14390.57012774
-Hartree energ DENC = -20747.55322824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25234097
PAW double counting = 18947.93198325 -18803.46839672
entropy T*S EENTRO = 0.05015144
eigenvalues EBANDS = -2133.49055886
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46587483 eV
energy without entropy = -383.51602627 energy(sigma->0) = -383.48259198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1482142E-03 (-0.5908569E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1443665 magnetization
Broyden mixing:
rms(total) = 0.92053E-03 rms(broyden)= 0.92041E-03
rms(prec ) = 0.10771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6168
8.0111 4.6852 2.5353 2.5353 1.9580 1.9580 1.1828 1.1828 1.3340 1.3340
0.7569 0.7569 0.8830 0.8830 0.9671 0.9671 0.8998 0.8998 0.7700 0.3455
0.3455 0.3786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14390.57012774
-Hartree energ DENC = -20747.57016144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25212958
PAW double counting = 18947.86129187 -18803.39769298
entropy T*S EENTRO = 0.05015192
eigenvalues EBANDS = -2133.47357532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46602305 eV
energy without entropy = -383.51617496 energy(sigma->0) = -383.48274035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3431013E-03 (-0.1102959E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1443592 magnetization
Broyden mixing:
rms(total) = 0.56113E-03 rms(broyden)= 0.55709E-03
rms(prec ) = 0.60273E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6316
8.4695 5.1472 2.6907 2.6907 1.8517 1.8517 1.1640 1.1640 1.2433 1.2433
1.1553 1.0358 1.0358 0.8731 0.8731 0.7570 0.7570 0.8445 0.8445 0.7644
0.3455 0.3455 0.3786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14390.57012774
-Hartree energ DENC = -20747.59561985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25175868
PAW double counting = 18947.63118589 -18803.16757605
entropy T*S EENTRO = 0.05007456
eigenvalues EBANDS = -2133.44802272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46636615 eV
energy without entropy = -383.51644071 energy(sigma->0) = -383.48305767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9126675E-04 (-0.6366773E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1443877 magnetization
Broyden mixing:
rms(total) = 0.48949E-03 rms(broyden)= 0.48875E-03
rms(prec ) = 0.54282E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5837
8.4596 5.2044 2.6595 2.6595 1.7613 1.7613 1.2022 1.2022 1.1976 1.1976
1.2397 1.0552 1.0552 0.8751 0.8751 0.7580 0.7580 0.8546 0.8546 0.7623
0.3455 0.3455 0.3786 0.5464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14390.57012774
-Hartree energ DENC = -20747.61096973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25155016
PAW double counting = 18947.42755781 -18802.96390664
entropy T*S EENTRO = 0.05006350
eigenvalues EBANDS = -2133.43258587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46645742 eV
energy without entropy = -383.51652092 energy(sigma->0) = -383.48314525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.7660683E-05 (-0.1525117E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1443877 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14390.57012774
-Hartree energ DENC = -20747.61151927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25158643
PAW double counting = 18947.45342712 -18802.98979256
entropy T*S EENTRO = 0.05006948
eigenvalues EBANDS = -2133.43206960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46646508 eV
energy without entropy = -383.51653455 energy(sigma->0) = -383.48315490
--------------------------------------------------------------------------------------------------------
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 -57.5556 2 -57.4007 3 -57.9464 4 -57.6564 5 -57.5590
6 -58.0458 7 -93.0410 8 -93.4865 9 -93.0204 10 -92.7743
11 -92.7916 12 -93.1675 13 -93.5910 14 -93.1615 15 -92.8590
16 -92.7991 17 -79.3451 18 -79.6847 19 -80.4150 20 -80.2223
21 -79.5905 22 -79.8176 23 -80.5155 24 -80.2555 25 -71.9853
26 -72.2491 27 -72.1983 28 -71.9687 29 -72.1833 30 -72.3567
31 -41.6816 32 -41.5862 33 -43.3891 34 -41.1996 35 -41.1615
36 -41.2570 37 -41.7468 38 -41.7802 39 -41.7138 40 -44.7135
41 -44.6441 42 -39.7187 43 -39.7326 44 -39.7098 45 -39.7902
46 -39.6952 47 -39.8151 48 -42.9398 49 -42.9345 50 -42.8874
51 -42.8911 52 -41.8071 53 -41.7043 54 -43.6606 55 -41.3764
56 -41.3543 57 -41.5111 58 -41.8142 59 -41.8508 60 -41.8016
61 -44.8530 62 -44.7261 63 -39.9536 64 -39.8487 65 -39.8605
66 -39.8598 67 -39.7417 68 -39.8098 69 -42.8872 70 -42.9129
71 -43.0873 72 -43.0701
E-fermi : -5.2122 XC(G=0): -1.0437 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0682 2.00000
2 -24.9803 2.00000
3 -24.4964 2.00000
4 -24.4232 2.00000
5 -24.2117 2.00000
6 -24.0314 2.00000
7 -23.6935 2.00000
8 -23.5063 2.00000
9 -20.5393 2.00000
10 -20.5378 2.00000
11 -20.3386 2.00000
12 -20.3330 2.00000
13 -19.5637 2.00000
14 -19.5427 2.00000
15 -17.3181 2.00000
16 -17.2098 2.00000
17 -16.8410 2.00000
18 -16.6809 2.00000
19 -16.4268 2.00000
20 -16.2590 2.00000
21 -13.7274 2.00000
22 -13.5704 2.00000
23 -13.3854 2.00000
24 -13.2071 2.00000
25 -12.8075 2.00000
26 -12.7807 2.00000
27 -12.5565 2.00000
28 -12.4856 2.00000
29 -12.3088 2.00000
30 -12.1087 2.00000
31 -11.7577 2.00000
32 -11.5926 2.00000
33 -11.4778 2.00000
34 -11.3366 2.00000
35 -11.3063 2.00000
36 -11.2586 2.00000
37 -10.5727 2.00000
38 -10.5215 2.00000
39 -10.2730 2.00000
40 -10.1633 2.00000
41 -10.0245 2.00000
42 -9.9107 2.00000
43 -9.8547 2.00000
44 -9.7645 2.00000
45 -9.6816 2.00000
46 -9.6446 2.00000
47 -9.5381 2.00000
48 -9.5085 2.00000
49 -9.4131 2.00000
50 -9.3653 2.00000
51 -9.3166 2.00000
52 -9.2233 2.00000
53 -9.1303 2.00000
54 -9.0835 2.00000
55 -9.0663 2.00000
56 -8.9234 2.00000
57 -8.8143 2.00000
58 -8.6950 2.00000
59 -8.6432 2.00000
60 -8.6242 2.00000
61 -8.5034 2.00000
62 -8.4516 2.00000
63 -8.2272 2.00000
64 -8.1853 2.00000
65 -8.1073 2.00000
66 -8.0545 2.00000
67 -7.9158 2.00000
68 -7.9010 2.00000
69 -7.8640 2.00000
70 -7.7760 2.00000
71 -7.5457 2.00000
72 -7.4847 2.00000
73 -7.4520 2.00000
74 -7.3406 2.00000
75 -7.2175 2.00000
76 -7.1299 2.00000
77 -7.0943 2.00000
78 -7.0035 2.00000
79 -6.9028 2.00000
80 -6.8269 2.00000
81 -6.8103 2.00000
82 -6.7078 2.00000
83 -6.7071 2.00000
84 -6.5403 2.00000
85 -6.1176 2.00000
86 -6.0608 2.00000
87 -5.9196 2.00001
88 -5.8771 2.00003
89 -5.4298 2.06400
90 -5.4106 2.04853
91 -5.3738 1.98403
92 -5.3477 1.90340
93 -0.8294 -0.00000
94 -0.7529 -0.00000
95 -0.3830 -0.00000
96 -0.3218 -0.00000
97 -0.2045 -0.00000
98 -0.1062 -0.00000
99 -0.0425 -0.00000
100 -0.0218 -0.00000
101 0.1574 0.00000
102 0.2411 0.00000
103 0.2724 0.00000
104 0.3369 0.00000
105 0.3771 0.00000
106 0.3961 0.00000
107 0.5095 0.00000
108 0.5185 0.00000
109 0.5535 0.00000
110 0.6093 0.00000
111 0.6373 0.00000
112 0.6585 0.00000
113 0.6618 0.00000
114 0.6999 0.00000
115 0.7407 0.00000
116 0.7660 0.00000
117 0.8022 0.00000
118 0.8150 0.00000
119 0.8317 0.00000
120 0.8506 0.00000
121 0.8986 0.00000
122 0.9110 0.00000
123 0.9354 0.00000
124 1.0422 0.00000
125 1.0503 0.00000
126 1.0715 0.00000
127 1.0799 0.00000
128 1.1120 0.00000
129 1.1395 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.534 17.996 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.006 8.443 -0.003 0.005 -18.656 0.005 -0.010
-0.010 -0.014 -0.003 8.438 -0.002 0.005 -18.647 0.003
0.003 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.634
total augmentation occupancy for first ion, spin component: 1
7.268 -3.082 0.101 0.199 -0.038 0.015 0.031 -0.006
-3.082 1.335 -0.076 -0.158 0.036 -0.008 -0.017 0.004
0.101 -0.076 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.199 -0.158 -0.000 1.588 0.004 -0.003 0.131 -0.002
-0.038 0.036 -0.005 0.004 1.604 0.005 -0.002 0.125
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.125 0.001 -0.000 0.010
------------------------ 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 4953.18722 3993.76861 5443.60163 632.77668 -459.03864 1317.07448
Hartree 6938.22491 6123.23809 7686.19653 543.67608 -388.80148 1280.66949
E(xc) -723.85792 -724.15421 -723.99293 0.24255 -0.28814 -0.12004
Local -13881.69434-12106.52159-15098.31191 -1170.63747 826.83444 -2601.95194
n-local -65.56017 -62.55298 -63.79602 -0.49381 -0.12589 -1.64371
augment 10.93084 10.19282 10.00405 -0.29810 1.44793 0.00638
Kinetic 2746.24989 2742.24276 2722.35468 -4.90027 19.59301 6.11485
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.7568284 -11.0237587 -11.1812121 0.3656416 -0.3787593 0.1495176
in kB -1.7369077 -1.9624462 -1.9904761 0.0650914 -0.0674266 0.0266171
external PRESSURE = -1.8966100 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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0.178E+02 0.576E+02 -.250E+02 -.189E+02 -.605E+02 0.254E+02 0.108E+01 0.287E+01 -.391E+00 0.839E-03 0.834E-03 0.118E-03
-.284E+02 -.575E+02 -.548E+02 0.296E+02 0.641E+02 0.564E+02 -.129E+01 -.679E+01 -.160E+01 -.495E-03 -.217E-02 -.576E-03
-.760E+02 0.570E+02 -.450E+02 0.816E+02 -.610E+02 0.465E+02 -.565E+01 0.408E+01 -.149E+01 -.189E-02 0.125E-02 -.624E-03
-.704E+02 0.120E+02 0.652E+02 0.756E+02 -.104E+02 -.701E+02 -.518E+01 -.151E+01 0.485E+01 -.245E-03 0.198E-03 0.448E-03
-.346E+02 0.838E+02 -.323E+02 0.365E+02 -.892E+02 0.365E+02 -.189E+01 0.545E+01 -.424E+01 -.870E-04 0.616E-03 0.619E-04
-----------------------------------------------------------------------------------------------
0.360E+02 -.564E+02 -.337E+02 -.192E-12 0.426E-12 -.163E-12 -.360E+02 0.564E+02 0.337E+02 0.114E-01 -.173E-01 0.816E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.32198 10.55458 4.77557 0.042621 -0.013401 0.053367
7.87633 7.94195 4.05689 -0.020100 0.031042 0.002368
3.97342 9.12965 3.30292 -0.014025 0.006495 0.005355
19.53190 12.77926 7.40671 -0.009309 -0.058878 -0.021538
16.67256 11.61678 7.51641 -0.085528 -0.184454 0.117663
17.98863 15.50795 7.39799 0.003841 0.034923 -0.002065
7.93571 9.80676 4.15182 -0.015380 -0.024617 -0.021551
4.92235 10.72264 3.56726 -0.036071 -0.040444 -0.013162
10.67540 10.80327 5.29888 -0.102706 0.050471 -0.047216
13.31698 9.49366 5.25518 -0.042663 0.066110 0.090246
11.10935 8.45331 7.16423 -0.079380 -0.059151 0.005072
18.34398 11.50086 6.71937 0.129837 -0.060984 0.142260
19.42303 14.50274 6.72634 0.163827 0.161304 0.071417
19.22013 8.43396 6.64058 -0.008125 0.020425 0.079952
17.26463 6.41193 5.57572 -0.017469 0.053459 0.068038
17.11103 7.31882 8.50289 0.004290 0.005320 0.146110
8.30400 10.43903 2.66853 -0.004138 0.021369 0.004006
9.12865 10.23080 5.21405 -0.002089 0.009653 0.009705
5.65005 11.24462 2.15254 -0.058613 0.073287 -0.097468
3.86164 11.93747 3.98730 -0.133559 0.003656 0.044106
18.18559 11.66794 5.08399 -0.043724 -0.103814 -0.064258
18.93320 9.99839 7.05955 0.008968 0.008320 -0.026242
19.31241 14.27704 5.07149 -0.038212 -0.064121 0.014091
20.84617 15.34813 6.96260 -0.098486 -0.095963 -0.095347
11.70347 9.53633 5.91645 0.089290 -0.076493 -0.015157
10.23025 9.20589 8.44813 0.102079 0.018736 -0.005039
13.88631 11.12784 5.27705 -0.022932 -0.086347 0.211155
17.84912 7.39827 6.91177 0.079859 0.001077 -0.210239
18.16684 7.69791 9.81005 0.079244 0.114747 0.029208
18.30903 5.15658 5.01186 -0.048617 -0.051871 0.096734
5.97355 9.98553 5.65532 0.004561 0.010966 -0.008592
6.56328 11.57091 5.13610 -0.006937 -0.008411 -0.009207
7.54880 10.87506 2.21975 0.014846 -0.033902 0.019055
7.71716 7.47826 5.04132 -0.003988 0.001291 0.013959
8.82635 7.56019 3.65495 0.017106 -0.013527 -0.007093
7.07321 7.60829 3.38205 -0.000053 -0.012769 0.001751
3.17861 9.25949 2.55232 -0.004132 -0.008426 -0.003356
3.50379 8.78133 4.23691 0.003397 0.002171 -0.010938
4.63861 8.32727 2.95030 0.001556 0.000484 -0.002216
5.09078 11.70868 1.50632 0.059849 -0.051507 0.074687
3.00708 11.68118 4.37126 0.096315 0.027143 -0.045040
11.16968 11.20404 3.95580 -0.017070 0.011465 -0.042785
10.64452 11.97729 6.21970 -0.000873 -0.011326 0.004943
14.07405 8.49353 6.07006 0.038858 -0.022705 0.004598
13.38843 9.09486 3.82121 -0.053673 -0.056070 -0.062411
10.16581 7.46455 6.55979 0.029960 0.025807 0.037253
12.29904 7.76919 7.74790 -0.024200 0.028450 -0.007252
9.28391 9.53644 8.27671 -0.039260 0.000874 -0.011717
10.70715 9.82336 9.10405 -0.021220 -0.040680 -0.039156
14.67487 11.36013 4.68133 0.145813 0.105665 -0.144870
14.00219 11.57043 6.18894 0.012043 0.029119 -0.054114
19.38413 12.79913 8.49927 0.078809 0.043433 0.033726
20.55876 12.41922 7.22303 0.023606 0.024436 0.020758
18.58344 12.48417 4.72274 0.033116 0.111522 -0.027801
16.67026 11.45856 8.60901 0.075792 0.009115 -0.157586
16.07880 10.81412 7.05433 -0.204018 0.032932 0.082657
16.19292 12.57938 7.30241 -0.096071 0.083190 -0.024730
17.96521 16.51961 6.95930 0.012419 -0.058544 0.006734
18.05270 15.62131 8.49295 0.013880 -0.014407 -0.034307
17.02234 15.03024 7.17627 0.010305 -0.012107 -0.011014
19.53085 15.02777 4.49936 0.018917 0.057662 -0.038431
20.85430 16.03531 7.64302 -0.003907 0.079436 0.072790
19.55977 8.33626 5.18943 0.008733 -0.020748 -0.025403
20.39413 8.02324 7.46575 -0.019317 -0.031068 -0.027169
16.01050 5.77303 6.06897 0.009584 0.009297 0.001457
17.01702 7.26821 4.38141 0.011165 0.011944 0.017316
15.98961 8.29768 8.61028 -0.013020 0.003415 -0.012028
16.60502 5.92663 8.67801 0.003307 -0.009012 -0.002341
18.36219 8.67632 10.02785 -0.029078 -0.175141 -0.031696
18.98205 7.11949 10.00975 -0.068920 0.056519 -0.022547
19.04365 5.37165 4.34581 0.077200 0.027410 -0.078048
18.58764 4.39038 5.62202 -0.018126 0.026749 -0.021409
-----------------------------------------------------------------------------------
total drift: 0.039502 -0.043138 0.017567
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4664650764 eV
energy without entropy= -383.5165345525 energy(sigma->0) = -383.48315490
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.493 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.498 0.013 2.183
5 0.673 1.510 0.017 2.200
6 0.671 1.502 0.017 2.190
7 0.667 0.960 0.334 1.960
8 0.673 0.961 0.319 1.953
9 0.678 0.963 0.267 1.908
10 0.681 0.986 0.237 1.904
11 0.679 0.979 0.234 1.892
12 0.667 0.968 0.340 1.975
13 0.672 0.958 0.317 1.947
14 0.673 0.964 0.273 1.910
15 0.678 0.979 0.234 1.892
16 0.680 0.981 0.237 1.898
17 1.243 2.950 0.010 4.203
18 1.236 2.971 0.005 4.212
19 1.242 2.952 0.010 4.204
20 1.245 2.943 0.010 4.199
21 1.243 2.952 0.010 4.206
22 1.234 2.977 0.005 4.215
23 1.242 2.954 0.010 4.205
24 1.245 2.943 0.010 4.199
25 0.974 2.197 0.006 3.176
26 0.964 2.231 0.014 3.209
27 0.970 2.227 0.015 3.211
28 0.975 2.193 0.006 3.174
29 0.962 2.235 0.014 3.211
30 0.964 2.234 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.160
41 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.166
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.161 0.002 0.000 0.163
56 0.161 0.002 0.000 0.163
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.156 0.006 0.000 0.162
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.160 0.004 0.000 0.164
70 0.161 0.004 0.000 0.165
71 0.162 0.004 0.000 0.166
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.78 3.03 91.92
total amount of memory used by VASP MPI-rank0 563027. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7995. 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): 671.432
User time (sec): 599.593
System time (sec): 71.838
Elapsed time (sec): 673.802
Maximum memory used (kb): 1292964.
Average memory used (kb): N/A
Minor page faults: 345521
Major page faults: 0
Voluntary context switches: 11956