./iterations/neb0_image02_iter6_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
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 2024.09.19 09:10:05
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
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 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
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 F 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
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 = 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
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 F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.855 0.541 0.435- 51 1.65 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.349 0.657 0.522- 76 1.60 78 1.61 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.850 0.537 0.949- 55 1.68 17 2.35 7 2.35 37 2.37
17 0.099 0.541 0.822- 48 1.60 16 2.35 36 2.37 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.38 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.65 27 2.35 6 2.36 38 2.38
27 0.605 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.37 32 2.39
30 0.600 0.458 0.194- 25 2.34 7 2.36 27 2.36 28 2.37
31 0.594 0.228 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.385 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.598 0.539 0.824- 56 1.65 36 2.36 16 2.37 40 2.38
38 0.349 0.463 0.563- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.659 0.740- 77 1.60 75 1.61 56 1.64 74 1.69
43 0.356 0.592 0.520- 11 1.63 26 1.65
44 0.112 0.590 0.212- 59 1.01 6 1.69
45 0.333 0.178 0.541- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.114 0.595 0.749- 63 1.02 17 1.60
49 0.333 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.847 0.595 0.520- 66 0.98 5 1.65
52 0.615 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.592 0.594 0.743- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.025 0.624 0.733- 48 1.02
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.521- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.457 0.729 0.641- 74 1.10
74 0.468 0.686 0.634- 73 1.10 11 1.69 42 1.69
75 0.806 0.673 0.721- 42 1.61
76 0.376 0.681 0.387- 11 1.60
77 0.559 0.681 0.875- 42 1.60
78 0.145 0.669 0.544- 11 1.61
79 0.425 0.793 0.666- 80 1.70
80 0.572 0.779 0.554- 79 1.70
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848019380 0.306838620 0.063270830
0.848368540 0.385073740 0.444617040
0.097845270 0.306821870 0.193130260
0.098259330 0.382997590 0.318023930
0.854594900 0.540937000 0.435314170
0.103298490 0.537160490 0.308005780
0.848856060 0.458056680 0.065367880
0.844345050 0.228995870 0.442031880
0.099041220 0.458183640 0.192951630
0.094360210 0.228349470 0.314182880
0.349005710 0.656906650 0.522028730
0.847957400 0.307448020 0.564287090
0.849143600 0.383251260 0.938953490
0.097961230 0.307683370 0.693364200
0.099137150 0.385709380 0.812176940
0.850237530 0.536696750 0.949443240
0.098648270 0.540607960 0.822355550
0.849949140 0.463953280 0.562519240
0.844346480 0.228255120 0.942781000
0.099099200 0.464318410 0.692606560
0.094353610 0.229077240 0.815031060
0.347804090 0.306803080 0.063310870
0.348692680 0.384745800 0.444227800
0.597950300 0.306770270 0.192913090
0.598763740 0.382966130 0.317721310
0.354530890 0.538915530 0.433442930
0.605424280 0.537748020 0.308166230
0.349372970 0.457942540 0.066021000
0.344467520 0.228858960 0.441987360
0.599835930 0.458441850 0.193593150
0.594430940 0.228278530 0.313952600
0.347946570 0.307262220 0.564312550
0.348830490 0.383238930 0.939165820
0.597960690 0.307562780 0.693316440
0.599012610 0.385403530 0.812495380
0.348378790 0.536573100 0.950534780
0.597625780 0.539303690 0.823500760
0.349481330 0.463190300 0.563192180
0.344247160 0.228233580 0.942850690
0.599847440 0.463742770 0.692333310
0.594278270 0.229018370 0.815084970
0.602002670 0.658969750 0.740353340
0.355754920 0.592425760 0.520259400
0.111841250 0.589524950 0.212243340
0.333450200 0.177677010 0.541441990
0.083323400 0.176694690 0.216052100
0.360897100 0.588731040 0.046094820
0.114238250 0.595301130 0.749006600
0.333322720 0.176624730 0.041103010
0.083538360 0.178154170 0.714847490
0.846512090 0.595139200 0.519900440
0.614522260 0.588968520 0.209601110
0.833440760 0.177897930 0.541710010
0.583559090 0.176602280 0.215871700
0.862003720 0.589235330 0.044262280
0.592053070 0.594378030 0.742854390
0.833558490 0.176657660 0.041074460
0.583423820 0.178087750 0.714944720
0.011936490 0.593273050 0.152071020
0.932704500 0.174630270 0.601910290
0.182301510 0.173189200 0.155873410
0.261410260 0.593295170 0.106318880
0.025359130 0.624315180 0.733288920
0.932409370 0.173278880 0.101429820
0.182885730 0.174740740 0.654781160
0.941539350 0.620993470 0.521395210
0.512834610 0.593198990 0.151015110
0.432587770 0.174399190 0.601707870
0.682442900 0.173160280 0.155570550
0.762237730 0.593215930 0.104858340
0.432356080 0.173163780 0.101263210
0.682741270 0.174766640 0.654809210
0.456534630 0.729339840 0.641144530
0.468490500 0.686015050 0.633580340
0.805542440 0.673203070 0.721280000
0.375966580 0.680785040 0.386667450
0.559125330 0.680895720 0.875340830
0.144802100 0.669395200 0.543874640
0.424871610 0.792907250 0.666334620
0.571810390 0.778880040 0.553548130
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
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 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= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 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 = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
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 41
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 : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84801938 0.30683862 0.06327083
0.84836854 0.38507374 0.44461704
0.09784527 0.30682187 0.19313026
0.09825933 0.38299759 0.31802393
0.85459490 0.54093700 0.43531417
0.10329849 0.53716049 0.30800578
0.84885606 0.45805668 0.06536788
0.84434505 0.22899587 0.44203188
0.09904122 0.45818364 0.19295163
0.09436021 0.22834947 0.31418288
0.34900571 0.65690665 0.52202873
0.84795740 0.30744802 0.56428709
0.84914360 0.38325126 0.93895349
0.09796123 0.30768337 0.69336420
0.09913715 0.38570938 0.81217694
0.85023753 0.53669675 0.94944324
0.09864827 0.54060796 0.82235555
0.84994914 0.46395328 0.56251924
0.84434648 0.22825512 0.94278100
0.09909920 0.46431841 0.69260656
0.09435361 0.22907724 0.81503106
0.34780409 0.30680308 0.06331087
0.34869268 0.38474580 0.44422780
0.59795030 0.30677027 0.19291309
0.59876374 0.38296613 0.31772131
0.35453089 0.53891553 0.43344293
0.60542428 0.53774802 0.30816623
0.34937297 0.45794254 0.06602100
0.34446752 0.22885896 0.44198736
0.59983593 0.45844185 0.19359315
0.59443094 0.22827853 0.31395260
0.34794657 0.30726222 0.56431255
0.34883049 0.38323893 0.93916582
0.59796069 0.30756278 0.69331644
0.59901261 0.38540353 0.81249538
0.34837879 0.53657310 0.95053478
0.59762578 0.53930369 0.82350076
0.34948133 0.46319030 0.56319218
0.34424716 0.22823358 0.94285069
0.59984744 0.46374277 0.69233331
0.59427827 0.22901837 0.81508497
0.60200267 0.65896975 0.74035334
0.35575492 0.59242576 0.52025940
0.11184125 0.58952495 0.21224334
0.33345020 0.17767701 0.54144199
0.08332340 0.17669469 0.21605210
0.36089710 0.58873104 0.04609482
0.11423825 0.59530113 0.74900660
0.33332272 0.17662473 0.04110301
0.08353836 0.17815417 0.71484749
0.84651209 0.59513920 0.51990044
0.61452226 0.58896852 0.20960111
0.83344076 0.17789793 0.54171001
0.58355909 0.17660228 0.21587170
0.86200372 0.58923533 0.04426228
0.59205307 0.59437803 0.74285439
0.83355849 0.17665766 0.04107446
0.58342382 0.17808775 0.71494472
0.01193649 0.59327305 0.15207102
0.93270450 0.17463027 0.60191029
0.18230151 0.17318920 0.15587341
0.26141026 0.59329517 0.10631888
0.02535913 0.62431518 0.73328892
0.93240937 0.17327888 0.10142982
0.18288573 0.17474074 0.65478116
0.94153935 0.62099347 0.52139521
0.51283461 0.59319899 0.15101511
0.43258777 0.17439919 0.60170787
0.68244290 0.17316028 0.15557055
0.76223773 0.59321593 0.10485834
0.43235608 0.17316378 0.10126321
0.68274127 0.17476664 0.65480921
0.45653463 0.72933984 0.64114453
0.46849050 0.68601505 0.63358034
0.80554244 0.67320307 0.72128000
0.37596658 0.68078504 0.38666745
0.55912533 0.68089572 0.87534083
0.14480210 0.66939520 0.54387464
0.42487161 0.79290725 0.66633462
0.57181039 0.77888004 0.55354813
position of ions in cartesian coordinates (Angst):
6.49845731 7.77105626 0.68568244
6.50113296 9.75245455 4.81843046
0.74979809 7.77063204 2.09300284
0.75297107 9.69987356 3.44650802
6.54884618 13.69987865 4.71761284
0.79158666 13.60423400 3.33793872
6.50486887 11.60083509 0.70840871
6.47030055 5.79959520 4.79041441
0.75896277 11.60405050 2.09106698
0.72309173 5.78322435 3.40488156
2.67446566 16.63694920 5.65736107
6.49798235 7.78649004 6.11532591
6.50707232 9.70629806 10.17568310
0.75068670 7.79245057 7.51416811
0.75969789 9.76855290 8.80177266
6.51545522 13.59248923 10.28936325
0.75595156 13.69154532 8.91208091
6.51324525 11.75017356 6.09616726
6.47031151 5.78083482 10.21716282
0.75940708 11.75942092 7.50595737
0.72304115 5.80165600 8.83270351
2.66525752 7.77015616 0.68611636
2.67206688 9.74414908 4.81421217
4.58215294 7.76932521 2.09064931
4.58838642 9.69907680 3.44322844
2.71680566 13.64868250 4.69733373
4.63942680 13.61911390 3.33967756
2.67728001 11.59794436 0.71548674
2.63968905 5.79612779 4.78993194
4.59660272 11.61058998 2.09801930
4.55518374 5.78142771 3.40238595
2.66634936 7.78178444 6.11560183
2.67312293 9.70598579 10.17798417
4.58223256 7.78939648 7.51365052
4.59029353 9.76080688 8.80522368
2.66966151 13.58935765 10.30119255
4.57966611 13.65851311 8.92449185
2.67811038 11.73085018 6.10346008
2.63800041 5.78028929 10.21791807
4.59669092 11.74484214 7.50299609
4.55401381 5.80016504 8.83328774
4.61320666 16.68919968 8.02340164
2.72618553 15.00389328 5.63818639
0.85705068 14.93042679 2.30013626
2.55526223 4.49988349 5.86774762
0.63851555 4.47500506 2.34141278
2.76559057 14.91032007 0.49954155
0.87541913 15.07671548 8.11717927
2.55428534 4.47323324 0.44544401
0.64016281 4.51196814 7.74698811
6.48690680 15.07261441 5.63429624
4.70914553 14.91633453 2.27150173
6.38673989 4.50547855 5.87065222
4.47187166 4.47266466 2.33945774
6.60562071 14.92309181 0.47968184
4.53696188 15.05333686 8.05050617
6.38764206 4.47406723 0.44513460
4.47083508 4.51028597 7.74804182
0.09147052 15.02535192 1.64803318
7.14740785 4.42272114 6.52305831
1.39699470 4.38622432 1.68924067
2.00321296 15.02591213 1.15220535
0.19432955 15.81153111 7.94684268
7.14514624 4.38849557 1.09922133
1.40147164 4.42551893 7.09603367
7.21511019 15.72740482 5.65049545
3.92990290 15.02347626 1.63659001
3.31496334 4.41686877 6.52086463
5.22962819 4.38549188 1.68595850
5.84110395 15.02390529 1.13637709
3.31318788 4.38558053 1.09741574
5.23191463 4.42617488 7.09633766
3.49847052 18.47140666 6.94824997
3.59008955 17.37415436 6.86627488
6.17295227 17.04967559 7.81669889
2.88106950 17.24169808 4.19041569
4.28463332 17.24450118 9.48629616
1.10963297 16.95323671 5.89411088
3.25583363 20.08132759 7.22124152
4.38184020 19.72607167 5.99894501
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 810242. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9227. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2368
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2089123E+04 (-0.1160651E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22018.38326509
-Hartree energ DENC = -36202.88640376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69416778
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01018852
eigenvalues EBANDS = -536.16601858
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2089.12255194 eV
energy without entropy = 2089.11236342 energy(sigma->0) = 2089.11915577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229497E+04 (-0.2141538E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22018.38326509
-Hartree energ DENC = -36202.88640376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69416778
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00562709
eigenvalues EBANDS = -2765.65886768
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.37485859 eV
energy without entropy = -140.38048568 energy(sigma->0) = -140.37673428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3221609E+03 (-0.3170865E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22018.38326509
-Hartree energ DENC = -36202.88640376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69416778
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02877006
eigenvalues EBANDS = -3087.78541768
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.53580573 eV
energy without entropy = -462.50703568 energy(sigma->0) = -462.52621572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1343695E+02 (-0.1338093E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22018.38326509
-Hartree energ DENC = -36202.88640376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69416778
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03081405
eigenvalues EBANDS = -3101.22032660
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.97275864 eV
energy without entropy = -475.94194459 energy(sigma->0) = -475.96248729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4753349E+00 (-0.4750200E+00)
number of electron 325.9999837 magnetization
augmentation part 12.3345250 magnetization
Broyden mixing:
rms(total) = 0.43317E+01 rms(broyden)= 0.43287E+01
rms(prec ) = 0.45341E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22018.38326509
-Hartree energ DENC = -36202.88640376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69416778
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03079689
eigenvalues EBANDS = -3101.69567869
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.44809357 eV
energy without entropy = -476.41729669 energy(sigma->0) = -476.43782794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2196559E+02 (-0.1487639E+02)
number of electron 325.9999804 magnetization
augmentation part 7.8776760 magnetization
Broyden mixing:
rms(total) = 0.40887E+01 rms(broyden)= 0.40868E+01
rms(prec ) = 0.44883E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5424
0.5424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22018.38326509
-Hartree energ DENC = -36589.73230173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.89820727
PAW double counting = 19970.89935929 -19302.49077770
entropy T*S EENTRO = 0.01705611
eigenvalues EBANDS = -2713.33918991
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.48250738 eV
energy without entropy = -454.49956349 energy(sigma->0) = -454.48819275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1490451E+01 (-0.4220241E+01)
number of electron 325.9999865 magnetization
augmentation part 9.6161267 magnetization
Broyden mixing:
rms(total) = 0.21989E+01 rms(broyden)= 0.21964E+01
rms(prec ) = 0.23379E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7623
1.1614 0.3632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22018.38326509
-Hartree energ DENC = -36629.55781271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32653640
PAW double counting = 23613.13926954 -22942.71187911
entropy T*S EENTRO = -0.02240429
eigenvalues EBANDS = -2672.43090586
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.99205673 eV
energy without entropy = -452.96965244 energy(sigma->0) = -452.98458863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.6876894E+01 (-0.9289108E+00)
number of electron 325.9999859 magnetization
augmentation part 9.6661101 magnetization
Broyden mixing:
rms(total) = 0.13313E+01 rms(broyden)= 0.13312E+01
rms(prec ) = 0.14719E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1235
0.4058 0.9452 2.0197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22018.38326509
-Hartree energ DENC = -36676.09842523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.17566455
PAW double counting = 29132.48868485 -28463.03420763
entropy T*S EENTRO = -0.01744858
eigenvalues EBANDS = -2622.89457027
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.11516300 eV
energy without entropy = -446.09771442 energy(sigma->0) = -446.10934681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.1397139E+01 (-0.1660332E+01)
number of electron 325.9999809 magnetization
augmentation part 8.5604150 magnetization
Broyden mixing:
rms(total) = 0.14968E+01 rms(broyden)= 0.14884E+01
rms(prec ) = 0.16155E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9020
1.9751 0.9732 0.3623 0.2973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22018.38326509
-Hartree energ DENC = -36702.13680202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.79283575
PAW double counting = 35069.05173397 -34400.87280895
entropy T*S EENTRO = -0.07910123
eigenvalues EBANDS = -2603.53329931
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.51230249 eV
energy without entropy = -447.43320126 energy(sigma->0) = -447.48593541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1299116E+01 (-0.3534893E+00)
number of electron 325.9999821 magnetization
augmentation part 8.8081548 magnetization
Broyden mixing:
rms(total) = 0.10892E+01 rms(broyden)= 0.10875E+01
rms(prec ) = 0.11420E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8084
1.9748 0.9614 0.4046 0.3506 0.3506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22018.38326509
-Hartree energ DENC = -36704.00750166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.47524404
PAW double counting = 34997.16452446 -34328.61165621
entropy T*S EENTRO = 0.02553594
eigenvalues EBANDS = -2600.52447208
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.21318621 eV
energy without entropy = -446.23872214 energy(sigma->0) = -446.22169819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.2246750E+00 (-0.1872540E-01)
number of electron 325.9999819 magnetization
augmentation part 8.8350599 magnetization
Broyden mixing:
rms(total) = 0.10179E+01 rms(broyden)= 0.10178E+01
rms(prec ) = 0.10725E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8953
1.9088 0.8813 0.8813 0.9078 0.3963 0.3963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22018.38326509
-Hartree energ DENC = -36702.54087801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.54818362
PAW double counting = 34929.52922027 -34260.87862656
entropy T*S EENTRO = 0.02777209
eigenvalues EBANDS = -2601.93932189
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98851118 eV
energy without entropy = -446.01628327 energy(sigma->0) = -445.99776855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.7079057E+00 (-0.3956431E-01)
number of electron 325.9999820 magnetization
augmentation part 8.8451362 magnetization
Broyden mixing:
rms(total) = 0.78580E+00 rms(broyden)= 0.78578E+00
rms(prec ) = 0.84067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1572
2.2928 2.2928 1.0248 1.0248 0.4365 0.5144 0.5144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22018.38326509
-Hartree energ DENC = -36700.63701862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.61238123
PAW double counting = 34374.91073360 -33705.97361949
entropy T*S EENTRO = 0.02882620
eigenvalues EBANDS = -2603.48704768
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28060545 eV
energy without entropy = -445.30943166 energy(sigma->0) = -445.29021419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.9885028E+00 (-0.3029619E+00)
number of electron 325.9999831 magnetization
augmentation part 9.1217999 magnetization
Broyden mixing:
rms(total) = 0.43193E+00 rms(broyden)= 0.43026E+00
rms(prec ) = 0.44201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0410
2.3567 1.1471 1.1471 1.0980 1.0980 0.4359 0.5227 0.5227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22018.38326509
-Hartree energ DENC = -36699.17095895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13381424
PAW double counting = 33757.12963151 -33087.53430778
entropy T*S EENTRO = -0.02747551
eigenvalues EBANDS = -2605.08794546
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29210264 eV
energy without entropy = -444.26462714 energy(sigma->0) = -444.28294414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.4426193E-01 (-0.7636811E-01)
number of electron 325.9999821 magnetization
augmentation part 8.9423181 magnetization
Broyden mixing:
rms(total) = 0.32505E+00 rms(broyden)= 0.32370E+00
rms(prec ) = 0.38677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9542
2.3859 1.1973 1.1973 1.0488 1.0488 0.5363 0.5363 0.4427 0.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22018.38326509
-Hartree energ DENC = -36703.77248830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12673067
PAW double counting = 34502.04828430 -33832.55714849
entropy T*S EENTRO = 0.01494785
eigenvalues EBANDS = -2600.37330605
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24784072 eV
energy without entropy = -444.26278857 energy(sigma->0) = -444.25282333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.5450382E-01 (-0.4037637E-02)
number of electron 325.9999822 magnetization
augmentation part 8.9774721 magnetization
Broyden mixing:
rms(total) = 0.28676E+00 rms(broyden)= 0.28675E+00
rms(prec ) = 0.34169E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9273
2.3885 1.1885 1.1885 1.0032 1.0032 0.4324 0.5284 0.5284 0.5060 0.5060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22018.38326509
-Hartree energ DENC = -36705.19498238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09535766
PAW double counting = 34572.14219124 -33902.65145359
entropy T*S EENTRO = -0.00056269
eigenvalues EBANDS = -2598.84902644
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19333689 eV
energy without entropy = -444.19277421 energy(sigma->0) = -444.19314933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.7667380E-01 (-0.1131114E-02)
number of electron 325.9999827 magnetization
augmentation part 9.0607067 magnetization
Broyden mixing:
rms(total) = 0.15400E+00 rms(broyden)= 0.15295E+00
rms(prec ) = 0.18174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9518
2.3637 1.2992 1.2992 0.7761 0.7761 0.9017 0.8446 0.8446 0.4275 0.4689
0.4689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22018.38326509
-Hartree energ DENC = -36708.29016305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09908889
PAW double counting = 34633.95097728 -33964.43807029
entropy T*S EENTRO = -0.02334606
eigenvalues EBANDS = -2595.68028916
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11666309 eV
energy without entropy = -444.09331703 energy(sigma->0) = -444.10888107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2645905E-01 (-0.1279517E-02)
number of electron 325.9999828 magnetization
augmentation part 9.0813789 magnetization
Broyden mixing:
rms(total) = 0.10791E+00 rms(broyden)= 0.10757E+00
rms(prec ) = 0.12911E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0663
2.3426 1.7476 1.7476 1.3508 0.9955 0.9504 0.9504 0.6507 0.6507 0.4292
0.4900 0.4900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22018.38326509
-Hartree energ DENC = -36712.05922041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09275295
PAW double counting = 34788.33986523 -34118.82003085
entropy T*S EENTRO = -0.02244150
eigenvalues EBANDS = -2591.88626878
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09020404 eV
energy without entropy = -444.06776255 energy(sigma->0) = -444.08272355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.6131757E-03 (-0.6850673E-02)
number of electron 325.9999838 magnetization
augmentation part 9.2592221 magnetization
Broyden mixing:
rms(total) = 0.27348E+00 rms(broyden)= 0.27020E+00
rms(prec ) = 0.29816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0028
2.2863 1.7465 1.7465 1.5691 0.9691 0.8833 0.8833 0.6961 0.6961 0.4285
0.4854 0.4854 0.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22018.38326509
-Hartree energ DENC = -36720.45839518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07113002
PAW double counting = 34994.04520360 -34324.49338398
entropy T*S EENTRO = -0.05717784
eigenvalues EBANDS = -2583.46210679
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08959087 eV
energy without entropy = -444.03241303 energy(sigma->0) = -444.07053159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1649931E-01 (-0.2458344E-02)
number of electron 325.9999837 magnetization
augmentation part 9.2443808 magnetization
Broyden mixing:
rms(total) = 0.20468E+00 rms(broyden)= 0.20468E+00
rms(prec ) = 0.22581E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9324
2.2986 1.7495 1.7495 1.5228 0.9933 0.8726 0.8726 0.7017 0.7017 0.4285
0.4854 0.4854 0.1282 0.0632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22018.38326509
-Hartree energ DENC = -36720.55864549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07657202
PAW double counting = 34990.08002590 -34320.52958908
entropy T*S EENTRO = -0.05165075
eigenvalues EBANDS = -2583.35494347
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07309156 eV
energy without entropy = -444.02144081 energy(sigma->0) = -444.05587464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.4552025E-02 (-0.1068421E-03)
number of electron 325.9999836 magnetization
augmentation part 9.2311808 magnetization
Broyden mixing:
rms(total) = 0.17212E+00 rms(broyden)= 0.17210E+00
rms(prec ) = 0.18999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9420
2.3516 1.7392 1.7392 1.4328 1.2377 0.7861 0.7861 0.8641 0.4213 0.4213
0.6177 0.4741 0.4741 0.4225 0.3627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22018.38326509
-Hartree energ DENC = -36720.66393043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08508428
PAW double counting = 34998.71083668 -34329.16674493
entropy T*S EENTRO = -0.04839899
eigenvalues EBANDS = -2583.25052543
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.06853953 eV
energy without entropy = -444.02014055 energy(sigma->0) = -444.05240654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) : 0.2728487E-02 (-0.2089733E-03)
number of electron 325.9999834 magnetization
augmentation part 9.2018683 magnetization
Broyden mixing:
rms(total) = 0.10793E+00 rms(broyden)= 0.10770E+00
rms(prec ) = 0.11875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0296
2.4947 2.4947 1.7865 1.7865 1.0079 1.0079 0.9028 0.9028 0.8523 0.5868
0.5868 0.4296 0.4930 0.4930 0.3241 0.3241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22018.38326509
-Hartree energ DENC = -36722.01486982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13660280
PAW double counting = 34995.84319699 -34326.31138500
entropy T*S EENTRO = -0.04117414
eigenvalues EBANDS = -2581.94332117
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.06581104 eV
energy without entropy = -444.02463690 energy(sigma->0) = -444.05208633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.8251346E-02 (-0.3033675E-03)
number of electron 325.9999834 magnetization
augmentation part 9.1916984 magnetization
Broyden mixing:
rms(total) = 0.83308E-01 rms(broyden)= 0.83253E-01
rms(prec ) = 0.93220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0399
2.5701 2.5701 1.8069 1.8069 1.1460 1.1460 0.9022 0.9022 0.9226 0.6399
0.5733 0.5733 0.4301 0.5026 0.5026 0.3415 0.3415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22018.38326509
-Hartree energ DENC = -36724.63195312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18807405
PAW double counting = 34965.71503388 -34296.18434556
entropy T*S EENTRO = -0.03925546
eigenvalues EBANDS = -2579.38675549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07406239 eV
energy without entropy = -444.03480693 energy(sigma->0) = -444.06097724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1229308E-02 (-0.9719239E-04)
number of electron 325.9999833 magnetization
augmentation part 9.1767514 magnetization
Broyden mixing:
rms(total) = 0.47391E-01 rms(broyden)= 0.47206E-01
rms(prec ) = 0.53414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0541
2.5696 2.5696 1.8346 1.8346 1.1979 1.1979 1.1595 0.8828 0.8828 0.8234
0.8234 0.5477 0.5477 0.4299 0.4952 0.4952 0.3414 0.3414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22018.38326509
-Hartree energ DENC = -36725.09242039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20629247
PAW double counting = 34965.92561448 -34296.39636988
entropy T*S EENTRO = -0.03382285
eigenvalues EBANDS = -2578.94972483
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07529170 eV
energy without entropy = -444.04146885 energy(sigma->0) = -444.06401742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2759208E-02 (-0.6413658E-04)
number of electron 325.9999833 magnetization
augmentation part 9.1654969 magnetization
Broyden mixing:
rms(total) = 0.25860E-01 rms(broyden)= 0.25697E-01
rms(prec ) = 0.29684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0714
2.8012 2.3825 1.9068 1.9068 1.5499 1.1348 1.1348 1.0780 0.9181 0.9181
0.6988 0.6988 0.5610 0.5610 0.4299 0.4971 0.4971 0.3408 0.3408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22018.38326509
-Hartree energ DENC = -36725.87063806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23254088
PAW double counting = 34970.67478013 -34301.15645292
entropy T*S EENTRO = -0.03076060
eigenvalues EBANDS = -2578.19265964
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07805091 eV
energy without entropy = -444.04729031 energy(sigma->0) = -444.06779737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.9693706E-03 (-0.2259613E-04)
number of electron 325.9999832 magnetization
augmentation part 9.1536406 magnetization
Broyden mixing:
rms(total) = 0.58151E-02 rms(broyden)= 0.48756E-02
rms(prec ) = 0.57397E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1002
2.9743 2.2525 2.2525 1.8890 1.8890 1.1563 1.1563 0.9566 0.9566 0.8492
0.8492 0.8844 0.7218 0.5561 0.5561 0.4299 0.4964 0.4964 0.3409 0.3409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22018.38326509
-Hartree energ DENC = -36726.13577267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24766167
PAW double counting = 34955.59657916 -34286.08255802
entropy T*S EENTRO = -0.02707414
eigenvalues EBANDS = -2577.94299558
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07902028 eV
energy without entropy = -444.05194614 energy(sigma->0) = -444.06999556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1416302E-02 (-0.2817350E-04)
number of electron 325.9999832 magnetization
augmentation part 9.1490998 magnetization
Broyden mixing:
rms(total) = 0.60383E-02 rms(broyden)= 0.58718E-02
rms(prec ) = 0.62708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1142
2.8367 2.8367 1.9152 1.9152 2.1676 1.1020 1.1020 1.1361 1.1361 0.8977
0.8977 0.8403 0.6957 0.6957 0.5591 0.5591 0.4299 0.4969 0.4969 0.3409
0.3409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22018.38326509
-Hartree energ DENC = -36726.57939482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25457366
PAW double counting = 34948.18835407 -34278.67575423
entropy T*S EENTRO = -0.02595662
eigenvalues EBANDS = -2577.50739795
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08043658 eV
energy without entropy = -444.05447996 energy(sigma->0) = -444.07178437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.4675657E-03 (-0.5567580E-05)
number of electron 325.9999832 magnetization
augmentation part 9.1507943 magnetization
Broyden mixing:
rms(total) = 0.23052E-02 rms(broyden)= 0.22986E-02
rms(prec ) = 0.25851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1473
3.5405 2.9149 1.9105 1.9105 1.9885 1.1009 1.1009 1.2334 1.2334 0.9880
0.9880 0.7890 0.7890 0.7674 0.7674 0.5569 0.5569 0.4299 0.4966 0.4966
0.3409 0.3409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22018.38326509
-Hartree energ DENC = -36726.81574444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25156531
PAW double counting = 34945.64815886 -34276.13447239
entropy T*S EENTRO = -0.02653288
eigenvalues EBANDS = -2577.26901790
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08090415 eV
energy without entropy = -444.05437126 energy(sigma->0) = -444.07205985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.3500437E-03 (-0.7783165E-05)
number of electron 325.9999832 magnetization
augmentation part 9.1521984 magnetization
Broyden mixing:
rms(total) = 0.42888E-02 rms(broyden)= 0.42786E-02
rms(prec ) = 0.47001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1795
3.8907 2.6205 1.9146 1.9146 2.0869 2.0869 1.0904 1.0904 1.0638 1.0638
1.1157 0.8365 0.8365 0.7816 0.7581 0.7581 0.5574 0.5574 0.4299 0.4967
0.4967 0.3409 0.3409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22018.38326509
-Hartree energ DENC = -36727.05113353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24991489
PAW double counting = 34937.96119024 -34268.44516845
entropy T*S EENTRO = -0.02688438
eigenvalues EBANDS = -2577.03431226
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08125419 eV
energy without entropy = -444.05436981 energy(sigma->0) = -444.07229273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1207499E-03 (-0.2115143E-05)
number of electron 325.9999832 magnetization
augmentation part 9.1504920 magnetization
Broyden mixing:
rms(total) = 0.19671E-02 rms(broyden)= 0.19405E-02
rms(prec ) = 0.20322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
5.1544 2.6984 2.3660 2.3660 1.9032 1.9032 1.4863 1.0871 1.0871 1.0488
1.0488 0.8473 0.8473 0.8879 0.7644 0.7644 0.7325 0.5573 0.5573 0.4299
0.4967 0.4967 0.3409 0.3409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22018.38326509
-Hartree energ DENC = -36727.20080308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24965368
PAW double counting = 34938.66029919 -34269.14361643
entropy T*S EENTRO = -0.02630706
eigenvalues EBANDS = -2576.88574053
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08137494 eV
energy without entropy = -444.05506788 energy(sigma->0) = -444.07260592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.1474895E-03 (-0.2682907E-05)
number of electron 325.9999832 magnetization
augmentation part 9.1501859 magnetization
Broyden mixing:
rms(total) = 0.27277E-02 rms(broyden)= 0.27113E-02
rms(prec ) = 0.29425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2581
5.3052 2.9217 1.9091 1.9091 2.0790 2.0790 1.7995 1.0869 1.0869 1.1169
1.1169 0.9644 0.9644 0.8414 0.8414 0.7411 0.7411 0.7299 0.5573 0.5573
0.4299 0.4967 0.4967 0.3409 0.3409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22018.38326509
-Hartree energ DENC = -36727.26802522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24641037
PAW double counting = 34933.93335908 -34264.41507661
entropy T*S EENTRO = -0.02596876
eigenvalues EBANDS = -2576.81736058
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08152243 eV
energy without entropy = -444.05555366 energy(sigma->0) = -444.07286617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2399152E-04 (-0.7988077E-06)
number of electron 325.9999832 magnetization
augmentation part 9.1495347 magnetization
Broyden mixing:
rms(total) = 0.44373E-02 rms(broyden)= 0.44294E-02
rms(prec ) = 0.48795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2604
5.1863 3.1736 2.4303 1.9038 1.9038 1.9759 1.9759 1.0896 1.0896 1.0767
1.0767 0.9856 0.9856 0.8410 0.8410 0.7532 0.7532 0.7546 0.7546 0.5573
0.5573 0.4299 0.4967 0.4967 0.3409 0.3409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22018.38326509
-Hartree energ DENC = -36727.25569375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24626440
PAW double counting = 34933.13901375 -34263.62046219
entropy T*S EENTRO = -0.02570435
eigenvalues EBANDS = -2576.83010358
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08154642 eV
energy without entropy = -444.05584207 energy(sigma->0) = -444.07297830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.5281374E-05 (-0.2960026E-06)
number of electron 325.9999832 magnetization
augmentation part 9.1495347 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22018.38326509
-Hartree energ DENC = -36727.27452195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24616938
PAW double counting = 34933.75059451 -34264.23161059
entropy T*S EENTRO = -0.02578123
eigenvalues EBANDS = -2576.81154111
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08155170 eV
energy without entropy = -444.05577047 energy(sigma->0) = -444.07295796
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.6638 2 -89.7061 3 -89.6646 4 -89.6739 5 -89.8079
6 -89.8144 7 -89.5304 8 -90.0085 9 -89.5420 10 -90.0008
11 -90.4305 12 -89.6377 13 -89.6773 14 -89.6409 15 -89.7175
16 -89.7813 17 -89.7675 18 -89.6537 19 -89.9980 20 -89.6434
21 -90.0061 22 -89.6622 23 -89.7131 24 -89.6631 25 -89.6670
26 -89.9401 27 -89.7984 28 -89.5129 29 -90.0105 30 -89.5273
31 -90.0024 32 -89.6403 33 -89.6762 34 -89.6430 35 -89.7225
36 -89.7547 37 -89.9353 38 -89.6819 39 -89.9972 40 -89.6849
41 -90.0081 42 -90.4290 43 -76.6355 44 -76.6495 45 -76.7956
46 -76.7997 47 -76.5697 48 -76.4818 49 -76.7982 50 -76.7952
51 -76.4046 52 -76.6289 53 -76.7931 54 -76.7971 55 -76.5952
56 -76.5538 57 -76.7988 58 -76.7932 59 -39.8545 60 -40.0999
61 -40.1339 62 -39.7791 63 -40.0102 64 -40.1302 65 -40.1034
66 -40.2652 67 -39.7917 68 -40.1069 69 -40.1293 70 -39.7519
71 -40.1320 72 -40.0999 73 -37.8223 74 -68.1930 75 -80.8137
76 -80.5032 77 -80.4789 78 -80.7369 79 -79.5195 80 -79.2951
E-fermi : -0.6720 XC(G=0): -5.5646 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1179 2.00000
2 -25.0965 2.00000
3 -24.5081 2.00000
4 -24.4772 2.00000
5 -23.4616 2.00000
6 -21.5363 2.00000
7 -21.4931 2.00000
8 -21.4237 2.00000
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10 -21.0042 2.00000
11 -21.0009 2.00000
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16 -20.7565 2.00000
17 -20.6894 2.00000
18 -20.6442 2.00000
19 -20.5787 2.00000
20 -20.5636 2.00000
21 -20.5026 2.00000
22 -20.2668 2.00000
23 -16.0582 2.00000
24 -12.1867 2.00000
25 -11.5144 2.00000
26 -11.1935 2.00000
27 -11.1123 2.00000
28 -10.7917 2.00000
29 -10.7819 2.00000
30 -10.5609 2.00000
31 -10.4675 2.00000
32 -10.2928 2.00000
33 -10.2848 2.00000
34 -10.1611 2.00000
35 -10.1410 2.00000
36 -10.0530 2.00000
37 -10.0466 2.00000
38 -9.9282 2.00000
39 -9.8754 2.00000
40 -9.8622 2.00000
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48 -8.9819 2.00000
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50 -8.7185 2.00000
51 -8.6917 2.00000
52 -8.5455 2.00000
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55 -8.1945 2.00000
56 -7.9823 2.00000
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60 -7.6234 2.00000
61 -7.5224 2.00000
62 -7.4656 2.00000
63 -7.4322 2.00000
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66 -6.9601 2.00000
67 -6.9479 2.00000
68 -6.9180 2.00000
69 -6.8490 2.00000
70 -6.8120 2.00000
71 -6.7338 2.00000
72 -6.7208 2.00000
73 -6.6557 2.00000
74 -6.6370 2.00000
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76 -6.4952 2.00000
77 -6.3800 2.00000
78 -6.2187 2.00000
79 -6.1421 2.00000
80 -6.0792 2.00000
81 -5.9426 2.00000
82 -5.7969 2.00000
83 -5.7527 2.00000
84 -5.6803 2.00000
85 -5.6500 2.00000
86 -5.5692 2.00000
87 -5.5427 2.00000
88 -5.5319 2.00000
89 -5.4987 2.00000
90 -5.4390 2.00000
91 -5.3919 2.00000
92 -5.2433 2.00000
93 -5.2123 2.00000
94 -5.0936 2.00000
95 -5.0454 2.00000
96 -4.9201 2.00000
97 -4.8664 2.00000
98 -4.8317 2.00000
99 -4.8233 2.00000
100 -4.8152 2.00000
101 -4.7739 2.00000
102 -4.6498 2.00000
103 -4.6336 2.00000
104 -4.6253 2.00000
105 -4.5418 2.00000
106 -4.5284 2.00000
107 -4.4764 2.00000
108 -4.4616 2.00000
109 -4.4529 2.00000
110 -4.4285 2.00000
111 -4.3985 2.00000
112 -4.3854 2.00000
113 -4.3323 2.00000
114 -4.2764 2.00000
115 -4.2453 2.00000
116 -4.2211 2.00000
117 -4.1427 2.00000
118 -4.0398 2.00000
119 -3.9836 2.00000
120 -3.9720 2.00000
121 -3.9203 2.00000
122 -3.9144 2.00000
123 -3.8589 2.00000
124 -3.7877 2.00000
125 -3.6179 2.00000
126 -3.5974 2.00000
127 -3.5562 2.00000
128 -3.5339 2.00000
129 -3.4751 2.00000
130 -3.4556 2.00000
131 -3.3742 2.00000
132 -3.3447 2.00000
133 -3.3042 2.00000
134 -3.2873 2.00000
135 -3.2720 2.00000
136 -3.0210 2.00000
137 -2.9826 2.00000
138 -2.5463 2.00000
139 -2.4833 2.00000
140 -2.4608 2.00000
141 -2.3780 2.00000
142 -2.2829 2.00000
143 -2.1573 2.00000
144 -2.1549 2.00000
145 -2.1481 2.00000
146 -2.1210 2.00000
147 -2.1019 2.00000
148 -2.0735 2.00000
149 -2.0642 2.00000
150 -2.0446 2.00000
151 -1.9900 2.00000
152 -1.9660 2.00000
153 -1.8974 2.00000
154 -1.7881 2.00000
155 -1.7719 2.00000
156 -1.7408 2.00000
157 -1.6295 2.00000
158 -1.5829 2.00000
159 -1.4794 2.00000
160 -1.2709 2.00019
161 -1.0377 2.02672
162 -0.7996 1.87257
163 -0.6129 0.52320
164 -0.4864 -0.03194
165 0.4790 -0.00000
166 0.8059 -0.00000
167 0.8136 -0.00000
168 0.8766 -0.00000
169 0.8788 -0.00000
170 0.8828 -0.00000
171 1.0554 -0.00000
172 1.0830 -0.00000
173 1.1191 -0.00000
174 1.1682 -0.00000
175 1.2236 -0.00000
176 1.3845 -0.00000
177 1.3991 -0.00000
178 1.5455 -0.00000
179 1.7079 -0.00000
180 1.7589 -0.00000
181 1.8722 -0.00000
182 1.8749 -0.00000
183 2.2409 -0.00000
184 2.2491 -0.00000
185 2.3185 -0.00000
186 2.3990 -0.00000
187 2.4066 -0.00000
188 2.4446 -0.00000
189 2.5699 -0.00000
190 2.6118 -0.00000
191 2.6292 -0.00000
192 2.6551 -0.00000
193 2.6957 -0.00000
194 2.7151 -0.00000
195 2.7217 -0.00000
196 2.9835 -0.00000
197 2.9917 -0.00000
198 3.0641 -0.00000
199 3.1575 -0.00000
200 3.3338 -0.00000
201 3.3533 -0.00000
202 3.3610 -0.00000
203 3.3679 -0.00000
204 3.3863 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1100 2.00000
2 -25.1031 2.00000
3 -24.5077 2.00000
4 -24.4765 2.00000
5 -23.4611 2.00000
6 -21.3788 2.00000
7 -21.3773 2.00000
8 -21.3458 2.00000
9 -21.3442 2.00000
10 -21.2556 2.00000
11 -21.2442 2.00000
12 -20.7981 2.00000
13 -20.7335 2.00000
14 -20.7221 2.00000
15 -20.6846 2.00000
16 -20.6825 2.00000
17 -20.6444 2.00000
18 -20.6422 2.00000
19 -20.6365 2.00000
20 -20.5784 2.00000
21 -20.4362 2.00000
22 -20.4156 2.00000
23 -16.0577 2.00000
24 -11.6612 2.00000
25 -11.6518 2.00000
26 -11.0561 2.00000
27 -11.0218 2.00000
28 -10.8322 2.00000
29 -10.7678 2.00000
30 -10.6570 2.00000
31 -10.6442 2.00000
32 -10.5962 2.00000
33 -10.4723 2.00000
34 -10.4138 2.00000
35 -10.3585 2.00000
36 -10.1902 2.00000
37 -10.1357 2.00000
38 -10.1193 2.00000
39 -10.0858 2.00000
40 -9.6151 2.00000
41 -9.6029 2.00000
42 -9.5216 2.00000
43 -9.4358 2.00000
44 -9.4021 2.00000
45 -9.3168 2.00000
46 -9.2526 2.00000
47 -9.2165 2.00000
48 -9.2140 2.00000
49 -9.1707 2.00000
50 -8.5740 2.00000
51 -8.5218 2.00000
52 -8.4911 2.00000
53 -8.2839 2.00000
54 -8.2756 2.00000
55 -8.2026 2.00000
56 -8.1135 2.00000
57 -7.9329 2.00000
58 -7.8624 2.00000
59 -7.6586 2.00000
60 -7.3749 2.00000
61 -7.3631 2.00000
62 -7.3246 2.00000
63 -7.3090 2.00000
64 -7.2249 2.00000
65 -7.2009 2.00000
66 -7.0419 2.00000
67 -6.9262 2.00000
68 -6.8534 2.00000
69 -6.7461 2.00000
70 -6.6876 2.00000
71 -6.5754 2.00000
72 -6.4886 2.00000
73 -6.4752 2.00000
74 -6.3233 2.00000
75 -6.2081 2.00000
76 -5.9900 2.00000
77 -5.8788 2.00000
78 -5.8438 2.00000
79 -5.8292 2.00000
80 -5.7880 2.00000
81 -5.7445 2.00000
82 -5.7087 2.00000
83 -5.6753 2.00000
84 -5.6542 2.00000
85 -5.6088 2.00000
86 -5.4856 2.00000
87 -5.4738 2.00000
88 -5.3996 2.00000
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90 -5.2684 2.00000
91 -5.2511 2.00000
92 -5.2043 2.00000
93 -5.1818 2.00000
94 -5.1566 2.00000
95 -5.1227 2.00000
96 -5.0270 2.00000
97 -4.9956 2.00000
98 -4.9050 2.00000
99 -4.8733 2.00000
100 -4.8537 2.00000
101 -4.8019 2.00000
102 -4.7943 2.00000
103 -4.7468 2.00000
104 -4.7359 2.00000
105 -4.7109 2.00000
106 -4.6887 2.00000
107 -4.5996 2.00000
108 -4.5345 2.00000
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110 -4.4210 2.00000
111 -4.4149 2.00000
112 -4.3681 2.00000
113 -4.3474 2.00000
114 -4.3264 2.00000
115 -4.2655 2.00000
116 -4.2030 2.00000
117 -4.1571 2.00000
118 -4.1258 2.00000
119 -4.0585 2.00000
120 -4.0413 2.00000
121 -3.9209 2.00000
122 -3.8965 2.00000
123 -3.8062 2.00000
124 -3.7890 2.00000
125 -3.7805 2.00000
126 -3.7421 2.00000
127 -3.7217 2.00000
128 -3.6571 2.00000
129 -3.6535 2.00000
130 -3.5330 2.00000
131 -3.5075 2.00000
132 -3.4689 2.00000
133 -3.2886 2.00000
134 -3.2496 2.00000
135 -3.1840 2.00000
136 -3.1630 2.00000
137 -3.0877 2.00000
138 -3.0820 2.00000
139 -2.9248 2.00000
140 -2.9134 2.00000
141 -2.9053 2.00000
142 -2.8582 2.00000
143 -2.7400 2.00000
144 -2.6987 2.00000
145 -2.5459 2.00000
146 -2.5095 2.00000
147 -2.4651 2.00000
148 -2.1568 2.00000
149 -2.1533 2.00000
150 -2.1002 2.00000
151 -2.0549 2.00000
152 -2.0432 2.00000
153 -2.0021 2.00000
154 -1.9857 2.00000
155 -1.8705 2.00000
156 -1.8610 2.00000
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158 -1.7500 2.00000
159 -1.7281 2.00000
160 -1.6825 2.00000
161 -1.6447 2.00000
162 -1.5327 2.00000
163 -1.5103 2.00000
164 -0.6118 0.51481
165 0.5497 -0.00000
166 0.5539 -0.00000
167 1.0191 -0.00000
168 1.0220 -0.00000
169 1.7232 -0.00000
170 1.7349 -0.00000
171 1.7857 -0.00000
172 1.7940 -0.00000
173 1.8074 -0.00000
174 1.8243 -0.00000
175 1.9694 -0.00000
176 1.9736 -0.00000
177 2.1644 -0.00000
178 2.1743 -0.00000
179 2.3656 -0.00000
180 2.3798 -0.00000
181 2.4374 -0.00000
182 2.4402 -0.00000
183 2.5356 -0.00000
184 2.5480 -0.00000
185 2.5613 -0.00000
186 2.5740 -0.00000
187 2.5759 -0.00000
188 2.5855 -0.00000
189 2.7749 -0.00000
190 2.7829 -0.00000
191 2.8155 -0.00000
192 2.8333 -0.00000
193 2.9939 -0.00000
194 3.0061 -0.00000
195 3.5110 -0.00000
196 3.5129 -0.00000
197 3.5928 -0.00000
198 3.5984 -0.00000
199 3.6676 -0.00000
200 3.6685 -0.00000
201 3.6864 -0.00000
202 3.6955 -0.00000
203 3.7922 -0.00000
204 3.8071 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1174 2.00000
2 -25.0957 2.00000
3 -24.5077 2.00000
4 -24.4770 2.00000
5 -23.4612 2.00000
6 -21.5194 2.00000
7 -21.5108 2.00000
8 -21.4233 2.00000
9 -21.0039 2.00000
10 -21.0038 2.00000
11 -21.0013 2.00000
12 -20.9984 2.00000
13 -20.8645 2.00000
14 -20.8013 2.00000
15 -20.7983 2.00000
16 -20.7612 2.00000
17 -20.6892 2.00000
18 -20.6415 2.00000
19 -20.5748 2.00000
20 -20.5416 2.00000
21 -20.5229 2.00000
22 -20.2682 2.00000
23 -16.0581 2.00000
24 -11.9366 2.00000
25 -11.9082 2.00000
26 -11.2997 2.00000
27 -11.2718 2.00000
28 -10.6834 2.00000
29 -10.6287 2.00000
30 -10.3368 2.00000
31 -10.2707 2.00000
32 -10.1618 2.00000
33 -10.1565 2.00000
34 -10.1002 2.00000
35 -10.0393 2.00000
36 -10.0168 2.00000
37 -9.9937 2.00000
38 -9.9619 2.00000
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41 -9.8714 2.00000
42 -9.5791 2.00000
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51 -8.6336 2.00000
52 -8.6022 2.00000
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55 -8.1360 2.00000
56 -8.0913 2.00000
57 -8.0873 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27938.08795-33331.08693 27411.31650 38.35672 -43.54362 -124.89025
Hartree 32381.39612-27076.08906 31423.74880 39.17051 -48.05760 -80.77888
E(xc) -1327.77516 -1329.26362 -1327.22017 0.05157 0.01674 -0.17950
Local -64570.31469 56131.48808-63064.09070 -92.47098 97.22263 185.26730
n-local 896.40454 909.66507 909.72033 -3.05650 1.44603 0.39687
augment -25.90901 -18.07163 -25.61122 1.83128 -1.18743 4.70579
Kinetic 4559.92474 4549.42320 4507.95327 16.93839 -7.12099 13.33527
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6288660 -19.3782415 -19.6265322 0.8209977 -1.2242583 -2.1434060
in kB -2.7643148 -14.7615148 -14.9506521 0.6254009 -0.9325876 -1.6327549
external PRESSURE = -10.8254939 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.261E+02 0.620E+03 -.502E+02 -.499E+02 -.641E+03 0.567E+02 0.238E+02 0.209E+02 -.651E+01 -.116E-03 -.197E-01 -.229E-02
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0.262E+02 0.621E+03 0.504E+02 -.500E+02 -.642E+03 -.568E+02 0.238E+02 0.209E+02 0.645E+01 -.112E-03 -.200E-01 0.134E-02
0.259E+02 0.616E+03 -.505E+02 -.495E+02 -.637E+03 0.566E+02 0.236E+02 0.207E+02 -.603E+01 0.113E-04 -.188E-01 -.996E-03
0.376E+02 -.334E+03 0.533E+02 -.679E+02 0.336E+03 -.358E+02 0.303E+02 -.223E+01 -.174E+02 0.625E-03 0.324E-01 -.363E-02
-.458E+02 -.441E+03 -.231E+02 0.682E+02 0.461E+03 0.287E+02 -.224E+02 -.206E+02 -.552E+01 -.145E-02 0.272E-01 0.817E-02
0.258E+02 0.618E+03 0.504E+02 -.494E+02 -.638E+03 -.565E+02 0.236E+02 0.209E+02 0.615E+01 -.449E-04 -.187E-01 0.193E-02
0.261E+02 0.621E+03 -.502E+02 -.499E+02 -.642E+03 0.567E+02 0.238E+02 0.210E+02 -.653E+01 -.291E-03 -.200E-01 -.223E-02
-.460E+02 -.451E+03 0.700E+01 0.683E+02 0.472E+03 -.136E+02 -.222E+02 -.212E+02 0.658E+01 -.203E-02 0.349E-01 0.158E-01
0.373E+01 -.206E+03 -.121E+02 -.621E+01 0.200E+03 -.461E+01 0.247E+01 0.533E+01 0.166E+02 0.525E-04 0.464E-01 -.162E-01
0.260E+02 0.621E+03 0.506E+02 -.497E+02 -.642E+03 -.571E+02 0.237E+02 0.210E+02 0.651E+01 -.168E-03 -.199E-01 0.127E-02
0.259E+02 0.617E+03 -.505E+02 -.495E+02 -.637E+03 0.565E+02 0.236E+02 0.207E+02 -.603E+01 -.100E-03 -.188E-01 -.910E-03
0.405E+02 -.858E+02 0.312E+02 -.456E+02 0.866E+02 -.357E+02 0.513E+01 -.885E+00 0.450E+01 -.800E-04 0.476E-02 0.180E-02
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.809E+00 -.466E+01 -.338E-04 -.307E-02 0.131E-03
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.858E+00 0.470E+01 0.999E-05 -.325E-02 -.189E-03
0.414E+02 -.851E+02 -.290E+02 -.465E+02 0.862E+02 0.335E+02 0.508E+01 -.103E+01 -.448E+01 -.102E-02 0.535E-02 0.306E-02
0.371E+02 -.121E+03 -.819E+01 -.407E+02 0.125E+03 0.732E+01 0.458E+01 -.529E+01 0.129E+01 -.134E-02 0.866E-02 -.227E-02
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.528E+01 0.834E+00 -.471E+01 -.543E-04 -.325E-02 -.350E-04
-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.834E+00 0.465E+01 0.218E-04 -.309E-02 0.474E-05
-.407E+02 -.117E+03 0.171E+02 0.466E+02 0.122E+03 -.169E+02 -.588E+01 -.559E+01 -.286E+00 0.143E-03 0.646E-02 -.401E-03
0.381E+02 -.825E+02 0.292E+02 -.433E+02 0.835E+02 -.336E+02 0.519E+01 -.969E+00 0.436E+01 -.160E-04 0.498E-02 0.189E-02
-.412E+02 0.108E+03 -.309E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.812E+00 -.467E+01 0.319E-04 -.309E-02 0.184E-03
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.846E+00 0.471E+01 -.129E-03 -.324E-02 -.855E-04
0.343E+02 -.844E+02 -.330E+02 -.393E+02 0.853E+02 0.374E+02 0.501E+01 -.914E+00 -.442E+01 -.116E-02 0.529E-02 0.300E-02
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.849E+00 -.470E+01 -.324E-04 -.326E-02 -.748E-05
-.411E+02 0.108E+03 0.306E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.817E+00 0.466E+01 -.263E-04 -.308E-02 0.240E-04
0.149E+02 -.126E+03 -.148E+02 -.153E+02 0.130E+03 0.150E+02 0.411E+00 -.534E+01 -.369E+00 0.298E-02 0.221E-01 -.346E-02
0.957E+01 -.480E+03 -.110E+02 -.961E+01 0.481E+03 0.109E+02 0.294E-01 -.929E+00 0.369E+00 0.465E-02 0.598E-01 -.830E-02
-.212E+03 -.744E+03 -.557E+02 0.253E+03 0.758E+03 0.494E+02 -.408E+02 -.134E+02 0.634E+01 -.949E-02 0.561E-01 -.143E-01
-.367E+02 -.766E+03 0.333E+03 0.427E+02 0.786E+03 -.376E+03 -.563E+01 -.199E+02 0.431E+02 0.840E-02 0.491E-01 0.173E-01
0.505E+02 -.777E+03 -.328E+03 -.606E+02 0.794E+03 0.371E+03 0.102E+02 -.175E+02 -.431E+02 -.222E-02 0.543E-01 -.156E-01
0.212E+03 -.738E+03 0.421E+02 -.252E+03 0.750E+03 -.353E+02 0.395E+02 -.124E+02 -.682E+01 0.730E-02 0.490E-01 0.270E-03
0.166E+03 -.769E+03 -.188E+03 -.174E+03 0.779E+03 0.197E+03 0.816E+01 -.992E+01 -.874E+01 0.700E-01 -.388E-02 -.768E-01
-.197E+03 -.715E+03 0.231E+03 0.206E+03 0.716E+03 -.241E+03 -.938E+01 -.507E+00 0.101E+02 -.650E-01 0.408E-01 0.721E-01
-----------------------------------------------------------------------------------------------
-.846E+02 0.103E+02 0.580E+01 -.568E-13 0.114E-12 0.568E-13 0.845E+02 -.107E+02 -.581E+01 0.627E-02 0.436E+00 -.230E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49846 7.77106 0.68568 -0.000327 -0.004602 -0.003754
6.50113 9.75245 4.81843 -0.004032 0.000053 0.013070
0.74980 7.77063 2.09300 0.001344 -0.003092 0.001886
0.75297 9.69987 3.44651 -0.004367 0.004881 -0.009013
6.54885 13.69988 4.71761 0.012236 -0.083549 -0.066311
0.79159 13.60423 3.33794 -0.001176 0.002601 -0.000113
6.50487 11.60084 0.70841 0.000284 0.010451 -0.016130
6.47030 5.79960 4.79041 0.001452 0.001110 0.002853
0.75896 11.60405 2.09107 0.003181 -0.003106 0.011213
0.72309 5.78322 3.40488 0.002903 -0.003271 -0.003427
2.67447 16.63695 5.65736 -0.377649 0.490344 0.122071
6.49798 7.78649 6.11533 0.006190 0.000445 0.000121
6.50707 9.70630 10.17568 -0.000888 0.002324 0.009332
0.75069 7.79245 7.51417 0.006087 -0.002322 0.013158
0.75970 9.76855 8.80177 0.000110 -0.006929 -0.024675
6.51546 13.59249 10.28936 -0.045946 -0.010540 -0.022407
0.75595 13.69155 8.91208 -0.121000 -1.008228 0.695594
6.51325 11.75017 6.09617 -0.000956 -0.012482 -0.015098
6.47031 5.78083 10.21716 0.005471 -0.000051 0.001277
0.75941 11.75942 7.50596 -0.011327 -0.030416 0.031466
0.72304 5.80166 8.83270 0.004173 0.003235 -0.011677
2.66526 7.77016 0.68612 0.003259 -0.003038 -0.003493
2.67207 9.74415 4.81421 -0.000707 0.001641 0.009436
4.58215 7.76933 2.09065 -0.002780 -0.001255 0.004075
4.58839 9.69908 3.44323 -0.000691 -0.000817 -0.009429
2.71681 13.64868 4.69733 0.002404 -0.051849 -0.084859
4.63943 13.61911 3.33968 0.015639 -0.079458 -0.036013
2.67728 11.59794 0.71549 0.010675 0.018746 -0.013720
2.63969 5.79613 4.78993 0.002530 0.000335 0.000589
4.59660 11.61059 2.09802 -0.001232 -0.014095 0.008778
4.55518 5.78143 3.40239 0.001406 0.002799 -0.000163
2.66635 7.78178 6.11560 0.000513 0.000209 0.000358
2.67312 9.70599 10.17798 0.000403 0.003046 0.013002
4.58223 7.78940 7.51365 0.005953 0.001573 0.006363
4.59029 9.76081 8.80522 -0.001404 -0.001659 -0.009305
2.66966 13.58936 10.30119 -0.015649 -0.039177 -0.018976
4.57967 13.65851 8.92449 -0.013043 -0.020864 0.077331
2.67811 11.73085 6.10346 0.000394 -0.008071 0.002795
2.63800 5.78029 10.21792 0.001335 -0.001022 0.001957
4.59669 11.74484 7.50300 -0.000487 0.008792 0.018965
4.55401 5.80017 8.83329 0.005706 0.002261 -0.006788
4.61321 16.68920 8.02340 -0.125536 0.064256 0.007724
2.72619 15.00389 5.63819 0.347642 0.240779 -0.020596
0.85705 14.93043 2.30014 -0.008480 -0.009602 0.016097
2.55526 4.49988 5.86775 0.003359 0.002020 -0.000523
0.63852 4.47501 2.34141 -0.000848 -0.002295 -0.002100
2.76559 14.91032 0.49954 0.018374 -0.004673 0.002568
0.87542 15.07672 8.11718 -0.862437 2.445783 -1.063564
2.55429 4.47323 0.44544 0.001565 -0.000573 0.000440
0.64016 4.51197 7.74699 0.001025 -0.004885 -0.000145
6.48691 15.07261 5.63430 -0.023309 0.123276 0.091459
4.70915 14.91633 2.27150 -0.025303 0.032376 0.066168
6.38674 4.50548 5.87065 0.001005 0.000588 -0.001032
4.47187 4.47266 2.33946 -0.000716 0.002091 0.000962
6.60562 14.92309 0.47968 0.019474 -0.005645 -0.006836
4.53696 15.05334 8.05051 -0.012204 0.192000 -0.096360
6.38764 4.47407 0.44513 0.000133 0.002159 0.000892
4.47084 4.51029 7.74804 0.000732 -0.002984 -0.000079
0.09147 15.02535 1.64803 -0.000575 -0.004309 0.001234
7.14741 4.42272 6.52306 0.001654 -0.001680 -0.001103
1.39699 4.38622 1.68924 0.002107 0.000297 0.000484
2.00321 15.02591 1.15221 -0.000883 -0.002791 -0.007161
0.19433 15.81153 7.94684 0.955157 -1.299729 0.415776
7.14515 4.38850 1.09922 0.002272 -0.001614 -0.002649
1.40147 4.42552 7.09603 0.000193 -0.001778 0.001861
7.21511 15.72740 5.65050 0.021898 0.007358 -0.080970
3.92990 15.02348 1.63659 -0.009359 0.000602 -0.006227
3.31496 4.41687 6.52086 0.003694 -0.001057 -0.001064
5.22963 4.38549 1.68596 0.001526 0.000283 0.003747
5.84110 15.02391 1.13638 -0.003674 0.008949 -0.011401
3.31319 4.38558 1.09742 0.000695 -0.000763 0.000011
5.23191 4.42617 7.09634 0.002009 -0.002670 0.002176
3.49847 18.47141 6.94825 0.062970 -1.612488 -0.181120
3.59009 17.37415 6.86627 -0.003322 0.387474 0.270721
6.17295 17.04968 7.81670 0.100077 -0.043811 0.003306
2.88107 17.24170 4.19042 0.311108 -0.247288 0.080392
4.28463 17.24450 9.48630 0.027575 -0.021640 -0.010011
1.10963 16.95324 5.89411 -0.509810 0.016426 0.053246
3.25583 20.08133 7.22124 0.125641 -0.016623 -0.129126
4.38184 19.72607 5.99895 0.084585 0.597226 -0.087541
-----------------------------------------------------------------------------------
total drift: -0.007069 -0.015549 -0.033135
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.0815517019 eV
energy without entropy= -444.0557704749 energy(sigma->0) = -444.07295796
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.724 0.925 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.927 0.166 1.797
6 0.709 0.928 0.151 1.788
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.772
11 0.628 0.953 0.481 2.062
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.707
15 0.723 0.923 0.060 1.707
16 0.711 0.927 0.151 1.789
17 0.705 0.943 0.191 1.839
18 0.726 0.919 0.056 1.701
19 0.706 0.917 0.149 1.772
20 0.726 0.919 0.055 1.700
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.926 0.061 1.710
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.921 0.167 1.792
27 0.709 0.927 0.152 1.788
28 0.726 0.941 0.059 1.725
29 0.706 0.915 0.148 1.770
30 0.726 0.938 0.059 1.723
31 0.706 0.917 0.148 1.771
32 0.725 0.927 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.711 0.926 0.152 1.789
37 0.704 0.916 0.168 1.788
38 0.725 0.922 0.056 1.702
39 0.706 0.918 0.149 1.772
40 0.725 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.627 0.949 0.479 2.055
43 1.237 2.973 0.005 4.214
44 1.247 2.934 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.238 2.955 0.009 4.202
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.945 0.010 4.198
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.934 0.009 4.190
56 1.235 2.975 0.005 4.215
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.134 0.005 0.000 0.139
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.127 0.004 0.000 0.131
74 0.959 2.238 0.007 3.204
75 1.472 3.754 0.005 5.231
76 1.474 3.748 0.006 5.228
77 1.474 3.750 0.006 5.230
78 1.471 3.761 0.005 5.237
79 1.502 3.558 0.003 5.063
80 1.504 3.553 0.003 5.059
--------------------------------------------------
tot 61.79 110.40 5.03 177.21
total amount of memory used by VASP MPI-rank0 810242. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9227. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 852.169
User time (sec): 849.826
System time (sec): 2.344
Elapsed time (sec): 852.331
Maximum memory used (kb): 1584484.
Average memory used (kb): N/A
Minor page faults: 171846
Major page faults: 0
Voluntary context switches: 10017