iterations/neb0_image04_iter8_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 09:40:56
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 0.849 0.385 0.445- 12 2.35 25 2.36 4 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 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.38
6 0.103 0.537 0.307- 44 1.68 26 2.35 5 2.35 9 2.35
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.342 0.657 0.524- 78 1.60 76 1.62 43 1.64 74 1.69
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.851 0.537 0.950- 55 1.68 17 2.34 7 2.35 37 2.38
17 0.099 0.540 0.824- 48 1.62 16 2.34 36 2.37 20 2.37
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.692- 17 2.37 18 2.37 15 2.38 38 2.38
21 0.095 0.230 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 2.36
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 23 2.36 2 2.36 24 2.36
26 0.353 0.539 0.433- 43 1.66 6 2.35 27 2.35 38 2.37
27 0.606 0.539 0.310- 52 1.68 26 2.35 5 2.36 30 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.459 0.196- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.595 0.229 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 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.599 0.540 0.822- 56 1.65 36 2.36 16 2.38 40 2.38
38 0.350 0.463 0.562- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.345 0.229 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 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.660 0.742- 77 1.59 75 1.59 56 1.64 74 1.70
43 0.347 0.592 0.523- 11 1.64 26 1.66
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.120 0.597 0.760- 63 1.06 17 1.62
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.594 0.527- 66 0.98 5 1.66
52 0.615 0.590 0.209- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.743- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.107- 47 1.01
63 0.043 0.628 0.722- 48 1.06
64 0.933 0.174 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.946 0.621 0.526- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.450 0.738 0.643-
74 0.464 0.686 0.635- 11 1.69 42 1.70
75 0.801 0.675 0.721- 42 1.59
76 0.350 0.681 0.386- 11 1.62
77 0.553 0.681 0.876- 42 1.59
78 0.142 0.667 0.557- 11 1.60
79 0.428 0.790 0.666-
80 0.567 0.745 0.522-
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)
0.848463410 0.307194170 0.062962860
0.848918240 0.385171600 0.444530390
0.098334110 0.307084230 0.192902960
0.098671210 0.383188300 0.317867810
0.856445110 0.541347030 0.436087570
0.103160260 0.537310440 0.307070820
0.848184450 0.458432860 0.065755130
0.844823030 0.229323410 0.442117280
0.099126690 0.458332530 0.192629380
0.094752010 0.228623290 0.313989840
0.342495590 0.656650110 0.524401640
0.848664010 0.307726400 0.564525990
0.849211850 0.383736610 0.938972460
0.098531480 0.308293060 0.693845920
0.099623510 0.386531130 0.812460060
0.851004220 0.536946770 0.949732880
0.099448070 0.539643910 0.824117160
0.850438920 0.464086450 0.561786670
0.844842420 0.228564340 0.942709840
0.099717580 0.464971500 0.691964560
0.094892340 0.229511050 0.814956900
0.348352350 0.307183250 0.063050650
0.349218660 0.384723500 0.443984650
0.598458490 0.307234910 0.192774440
0.599343340 0.383387530 0.317728680
0.352956170 0.538819990 0.433357800
0.605781720 0.539225660 0.309975050
0.350926520 0.458273480 0.066925690
0.344786410 0.229095990 0.442036030
0.600532180 0.459475420 0.195737600
0.594838300 0.228738600 0.313915210
0.348277890 0.307450300 0.564471410
0.349682540 0.383770060 0.939323070
0.598434680 0.307935140 0.693389440
0.599409440 0.385862460 0.812281560
0.350056080 0.536715040 0.951318640
0.598524910 0.539907920 0.822380460
0.350067920 0.463144580 0.562440200
0.344822930 0.228561400 0.942814740
0.600330840 0.464157900 0.691775640
0.594782720 0.229324950 0.814916350
0.601509320 0.659979940 0.741676680
0.346967670 0.592032270 0.523350400
0.112270270 0.589574800 0.211113250
0.333868000 0.177833450 0.541069460
0.083687360 0.176979990 0.216029530
0.361784520 0.589019000 0.046331970
0.119718840 0.596921510 0.759798860
0.333788060 0.177031250 0.041074510
0.083998270 0.178750350 0.714555800
0.854131680 0.594150490 0.526531130
0.615475210 0.589741490 0.209279320
0.833776040 0.178151420 0.541404800
0.583990940 0.177113340 0.215894260
0.862013160 0.589557190 0.044107990
0.592829740 0.595340610 0.742561860
0.833944120 0.177046440 0.041003040
0.583818010 0.178480270 0.714755110
0.012271460 0.593621220 0.151036380
0.932999060 0.174840180 0.601611430
0.182661330 0.173425480 0.155860000
0.261997090 0.593569730 0.106515470
0.043485640 0.627737520 0.721929490
0.932829640 0.173550230 0.101291150
0.183376680 0.175165770 0.654572980
0.945598380 0.621289510 0.525578460
0.513527120 0.593974830 0.150729930
0.432940450 0.174494650 0.601353660
0.682905810 0.173571940 0.155649140
0.762614080 0.593561230 0.105037320
0.432806620 0.173516210 0.101225880
0.683129830 0.175060080 0.654647370
0.450327010 0.737670010 0.643458610
0.464403260 0.686155130 0.634763720
0.801213310 0.675406280 0.721298080
0.349794480 0.681211890 0.386315520
0.553185930 0.680672240 0.875936610
0.142435370 0.667446940 0.556841540
0.428126240 0.790406790 0.665691000
0.566510130 0.744725370 0.522384230
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)
0.84846341 0.30719417 0.06296286
0.84891824 0.38517160 0.44453039
0.09833411 0.30708423 0.19290296
0.09867121 0.38318830 0.31786781
0.85644511 0.54134703 0.43608757
0.10316026 0.53731044 0.30707082
0.84818445 0.45843286 0.06575513
0.84482303 0.22932341 0.44211728
0.09912669 0.45833253 0.19262938
0.09475201 0.22862329 0.31398984
0.34249559 0.65665011 0.52440164
0.84866401 0.30772640 0.56452599
0.84921185 0.38373661 0.93897246
0.09853148 0.30829306 0.69384592
0.09962351 0.38653113 0.81246006
0.85100422 0.53694677 0.94973288
0.09944807 0.53964391 0.82411716
0.85043892 0.46408645 0.56178667
0.84484242 0.22856434 0.94270984
0.09971758 0.46497150 0.69196456
0.09489234 0.22951105 0.81495690
0.34835235 0.30718325 0.06305065
0.34921866 0.38472350 0.44398465
0.59845849 0.30723491 0.19277444
0.59934334 0.38338753 0.31772868
0.35295617 0.53881999 0.43335780
0.60578172 0.53922566 0.30997505
0.35092652 0.45827348 0.06692569
0.34478641 0.22909599 0.44203603
0.60053218 0.45947542 0.19573760
0.59483830 0.22873860 0.31391521
0.34827789 0.30745030 0.56447141
0.34968254 0.38377006 0.93932307
0.59843468 0.30793514 0.69338944
0.59940944 0.38586246 0.81228156
0.35005608 0.53671504 0.95131864
0.59852491 0.53990792 0.82238046
0.35006792 0.46314458 0.56244020
0.34482293 0.22856140 0.94281474
0.60033084 0.46415790 0.69177564
0.59478272 0.22932495 0.81491635
0.60150932 0.65997994 0.74167668
0.34696767 0.59203227 0.52335040
0.11227027 0.58957480 0.21111325
0.33386800 0.17783345 0.54106946
0.08368736 0.17697999 0.21602953
0.36178452 0.58901900 0.04633197
0.11971884 0.59692151 0.75979886
0.33378806 0.17703125 0.04107451
0.08399827 0.17875035 0.71455580
0.85413168 0.59415049 0.52653113
0.61547521 0.58974149 0.20927932
0.83377604 0.17815142 0.54140480
0.58399094 0.17711334 0.21589426
0.86201316 0.58955719 0.04410799
0.59282974 0.59534061 0.74256186
0.83394412 0.17704644 0.04100304
0.58381801 0.17848027 0.71475511
0.01227146 0.59362122 0.15103638
0.93299906 0.17484018 0.60161143
0.18266133 0.17342548 0.15586000
0.26199709 0.59356973 0.10651547
0.04348564 0.62773752 0.72192949
0.93282964 0.17355023 0.10129115
0.18337668 0.17516577 0.65457298
0.94559838 0.62128951 0.52557846
0.51352712 0.59397483 0.15072993
0.43294045 0.17449465 0.60135366
0.68290581 0.17357194 0.15564914
0.76261408 0.59356123 0.10503732
0.43280662 0.17351621 0.10122588
0.68312983 0.17506008 0.65464737
0.45032701 0.73767001 0.64345861
0.46440326 0.68615513 0.63476372
0.80121331 0.67540628 0.72129808
0.34979448 0.68121189 0.38631552
0.55318593 0.68067224 0.87593661
0.14243537 0.66744694 0.55684154
0.42812624 0.79040679 0.66569100
0.56651013 0.74472537 0.52238423
position of ions in cartesian coordinates (Angst):
6.50185996 7.78006099 0.68234488
6.50534536 9.75493298 4.81749141
0.75354412 7.77727663 2.09053953
0.75612735 9.70470352 3.44481610
6.56302452 13.71026315 4.72599438
0.79052739 13.60803167 3.32780631
6.49972226 11.61036230 0.71260544
6.47396336 5.80789055 4.79133991
0.75961774 11.60782132 2.08757467
0.72609413 5.79015917 3.40278953
2.62457796 16.63045202 5.68307692
6.50339718 7.79354035 6.11791493
6.50759533 9.71859013 10.17588868
0.75505658 7.80789170 7.51938863
0.76342492 9.78936470 8.80484091
6.52133044 13.59882129 10.29250215
0.76208051 13.66712959 8.93117193
6.51699849 11.75354625 6.08822821
6.47411195 5.78866619 10.21639164
0.76414579 11.77596120 7.49899985
0.72716949 5.81264275 8.83189981
2.66945889 7.77978443 0.68329629
2.67609751 9.74358431 4.81157709
4.58604725 7.78109278 2.08914673
4.59282795 9.70974926 3.44330831
2.70473843 13.64626283 4.69641115
4.64216590 13.65653691 3.35928021
2.68918502 11.60632581 0.72529110
2.64213274 5.80213086 4.79045939
4.60193815 11.63676638 2.12125926
4.55830538 5.79307953 3.40198075
2.66888830 7.78654779 6.11732343
2.67965227 9.71943729 10.17968833
4.58586480 7.79882694 7.51444164
4.59333448 9.77242983 8.80290646
2.68251475 13.59295245 10.30968744
4.58655624 13.67381596 8.91235086
2.68260548 11.72969226 6.09531068
2.64241259 5.78859173 10.21752847
4.60039526 11.75535581 7.49695247
4.55787946 5.80792955 8.83146036
4.60942607 16.71478396 8.03774302
2.65884795 14.99392768 5.67168436
0.86033831 14.93168930 2.28788918
2.55846387 4.50384552 5.86371042
0.64130461 4.48223062 2.34116818
2.77239096 14.91761300 0.50211161
0.91741744 15.11775355 8.23413779
2.55785128 4.48352884 0.44513514
0.64368714 4.52706711 7.74382699
6.54529648 15.04757414 5.70615475
4.71644808 14.93591092 2.26801440
6.38930917 4.51189849 5.86734458
4.47518097 4.48560787 2.33970223
6.60569305 14.93124331 0.47800976
4.54291358 15.07771536 8.04733594
6.39059719 4.48391355 0.44436061
4.47385579 4.52022701 7.74598696
0.09403743 15.03416974 1.63682052
7.14966510 4.42803737 6.51981949
1.39975204 4.39220839 1.68909534
2.00770990 15.03286570 1.15433584
0.33323481 15.89820598 7.82373758
7.14836681 4.39536784 1.09771853
1.40523384 4.43628332 7.09377757
7.24621495 15.73490239 5.69583042
3.93520967 15.04312534 1.63349944
3.31766596 4.41928640 6.51702597
5.23317551 4.39591767 1.68681020
5.84398796 15.03265042 1.13831675
3.31664041 4.39450624 1.09701118
5.23489220 4.43360660 7.09458376
3.45090091 18.68237821 6.97332826
3.55876862 17.37770205 6.87909947
6.13977772 17.10547453 7.81689483
2.68051008 17.25250857 4.18660173
4.23911910 17.23884128 9.49275279
1.09149648 16.90389469 6.03463655
3.28077419 20.01800044 7.21426645
4.34122378 18.86106367 5.66121372
--------------------------------------------------------------------------------------------------------
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 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. 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 2359
Maximum index for augmentation-charges 4211 (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) : 0.2088982E+04 (-0.1160499E+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 = 22674.70758637
-Hartree energ DENC = -36862.95739450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.54964702
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02309347
eigenvalues EBANDS = -532.42803679
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.98224845 eV
energy without entropy = 2088.95915498 energy(sigma->0) = 2088.97455063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2227067E+04 (-0.2135147E+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 = 22674.70758637
-Hartree energ DENC = -36862.95739450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.54964702
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00417792
eigenvalues EBANDS = -2759.46818882
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.08517497 eV
energy without entropy = -138.08099705 energy(sigma->0) = -138.08378233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3261273E+03 (-0.3224512E+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 = 22674.70758637
-Hartree energ DENC = -36862.95739450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.54964702
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03068408
eigenvalues EBANDS = -3085.56895101
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.21244331 eV
energy without entropy = -464.18175924 energy(sigma->0) = -464.20221529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1256271E+02 (-0.1251194E+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 = 22674.70758637
-Hartree energ DENC = -36862.95739450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.54964702
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03049653
eigenvalues EBANDS = -3098.13185252
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.77515727 eV
energy without entropy = -476.74466075 energy(sigma->0) = -476.76499176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4955243E+00 (-0.4952439E+00)
number of electron 325.9999824 magnetization
augmentation part 12.2511809 magnetization
Broyden mixing:
rms(total) = 0.42958E+01 rms(broyden)= 0.42927E+01
rms(prec ) = 0.44932E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22674.70758637
-Hartree energ DENC = -36862.95739450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.54964702
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03052509
eigenvalues EBANDS = -3098.62734828
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.27068159 eV
energy without entropy = -477.24015651 energy(sigma->0) = -477.26050656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3029860E+02 (-0.1463603E+02)
number of electron 325.9999876 magnetization
augmentation part 8.5232259 magnetization
Broyden mixing:
rms(total) = 0.34227E+01 rms(broyden)= 0.34187E+01
rms(prec ) = 0.36292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6690
0.6690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22674.70758637
-Hartree energ DENC = -37255.34912477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.28009411
PAW double counting = 19939.28811537 -19270.62116588
entropy T*S EENTRO = 0.00489141
eigenvalues EBANDS = -2696.16435406
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.97208324 eV
energy without entropy = -446.97697465 energy(sigma->0) = -446.97371371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3813285E+01 (-0.9842860E+01)
number of electron 325.9999849 magnetization
augmentation part 9.4595279 magnetization
Broyden mixing:
rms(total) = 0.19192E+01 rms(broyden)= 0.19146E+01
rms(prec ) = 0.20344E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8263
1.1879 0.4648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22674.70758637
-Hartree energ DENC = -37282.71320801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.46376166
PAW double counting = 24702.74744410 -24032.65673340
entropy T*S EENTRO = -0.02587712
eigenvalues EBANDS = -2674.19021569
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.78536789 eV
energy without entropy = -450.75949077 energy(sigma->0) = -450.77674218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.6256573E+01 (-0.8542430E+00)
number of electron 325.9999850 magnetization
augmentation part 9.5039387 magnetization
Broyden mixing:
rms(total) = 0.11784E+01 rms(broyden)= 0.11779E+01
rms(prec ) = 0.12883E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1855
0.5352 0.9586 2.0627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22674.70758637
-Hartree energ DENC = -37319.57803719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.87745399
PAW double counting = 29770.06169220 -29100.76503613
entropy T*S EENTRO = 0.02261748
eigenvalues EBANDS = -2634.73694535
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.52879443 eV
energy without entropy = -444.55141191 energy(sigma->0) = -444.53633359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.6326717E+01 (-0.4011713E+01)
number of electron 325.9999874 magnetization
augmentation part 7.5644043 magnetization
Broyden mixing:
rms(total) = 0.32390E+01 rms(broyden)= 0.32364E+01
rms(prec ) = 0.36790E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9019
1.9434 1.0042 0.4838 0.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22674.70758637
-Hartree energ DENC = -37332.64454794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.69028182
PAW double counting = 35277.89406313 -34609.68346267
entropy T*S EENTRO = 0.04247501
eigenvalues EBANDS = -2632.74378130
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.85551137 eV
energy without entropy = -450.89798638 energy(sigma->0) = -450.86966970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.6852793E+01 (-0.1796875E+01)
number of electron 325.9999860 magnetization
augmentation part 8.9698479 magnetization
Broyden mixing:
rms(total) = 0.87823E+00 rms(broyden)= 0.86980E+00
rms(prec ) = 0.93904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7973
1.9504 1.0174 0.4985 0.2602 0.2602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22674.70758637
-Hartree energ DENC = -37338.19127786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.27902654
PAW double counting = 34706.43228084 -34037.57294637
entropy T*S EENTRO = 0.04724820
eigenvalues EBANDS = -2619.58651023
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00271830 eV
energy without entropy = -444.04996650 energy(sigma->0) = -444.01846770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2013640E+00 (-0.6748563E+00)
number of electron 325.9999836 magnetization
augmentation part 8.8435124 magnetization
Broyden mixing:
rms(total) = 0.12639E+01 rms(broyden)= 0.12546E+01
rms(prec ) = 0.13427E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6836
1.9399 1.0215 0.5006 0.2873 0.2873 0.0650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22674.70758637
-Hartree energ DENC = -37338.02505477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.50412071
PAW double counting = 34799.64293532 -34130.75546553
entropy T*S EENTRO = 0.03523211
eigenvalues EBANDS = -2619.79258276
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.80135435 eV
energy without entropy = -443.83658646 energy(sigma->0) = -443.81309839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.4601027E+00 (-0.3035442E+00)
number of electron 325.9999858 magnetization
augmentation part 8.9692490 magnetization
Broyden mixing:
rms(total) = 0.70545E+00 rms(broyden)= 0.69681E+00
rms(prec ) = 0.74382E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6930
1.9548 0.9636 0.5581 0.5581 0.4802 0.2606 0.0757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22674.70758637
-Hartree energ DENC = -37339.83884840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.57573754
PAW double counting = 34801.13980035 -34132.18550047
entropy T*S EENTRO = -0.03758869
eigenvalues EBANDS = -2617.58431260
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.34125169 eV
energy without entropy = -443.30366300 energy(sigma->0) = -443.32872213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1671237E+00 (-0.1250140E-01)
number of electron 325.9999856 magnetization
augmentation part 8.9807690 magnetization
Broyden mixing:
rms(total) = 0.52924E+00 rms(broyden)= 0.52891E+00
rms(prec ) = 0.57647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8371
1.9408 1.2253 1.2253 1.0255 0.4374 0.4374 0.3301 0.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22674.70758637
-Hartree energ DENC = -37345.65676958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.89347332
PAW double counting = 34818.57162805 -34149.54302802
entropy T*S EENTRO = -0.05777544
eigenvalues EBANDS = -2611.97111688
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.17412797 eV
energy without entropy = -443.11635253 energy(sigma->0) = -443.15486949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2897513E+00 (-0.6924116E+00)
number of electron 325.9999854 magnetization
augmentation part 9.4966529 magnetization
Broyden mixing:
rms(total) = 0.79979E+00 rms(broyden)= 0.79301E+00
rms(prec ) = 0.91406E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7926
2.1407 1.1582 1.1582 0.7519 0.7519 0.3782 0.3782 0.3406 0.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22674.70758637
-Hartree energ DENC = -37360.34350597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.58191451
PAW double counting = 34713.30455427 -34044.01175487
entropy T*S EENTRO = 0.02948260
eigenvalues EBANDS = -2598.61403044
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.46387932 eV
energy without entropy = -443.49336192 energy(sigma->0) = -443.47370685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.5873469E+00 (-0.1025541E+00)
number of electron 325.9999853 magnetization
augmentation part 9.0936402 magnetization
Broyden mixing:
rms(total) = 0.25418E+00 rms(broyden)= 0.24811E+00
rms(prec ) = 0.25963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7750
2.1176 1.1610 0.9577 0.9577 0.8039 0.5992 0.4698 0.3040 0.3040 0.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22674.70758637
-Hartree energ DENC = -37356.41572153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.85975814
PAW double counting = 34885.33161190 -34216.00087149
entropy T*S EENTRO = -0.07893804
eigenvalues EBANDS = -2602.16183201
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.87653245 eV
energy without entropy = -442.79759441 energy(sigma->0) = -442.85021977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.5128747E-01 (-0.1042865E-01)
number of electron 325.9999853 magnetization
augmentation part 9.0542283 magnetization
Broyden mixing:
rms(total) = 0.24439E+00 rms(broyden)= 0.24328E+00
rms(prec ) = 0.26151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8892
2.1433 2.1433 0.8565 0.8565 1.0279 0.8027 0.8027 0.4184 0.3273 0.3273
0.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22674.70758637
-Hartree energ DENC = -37352.78810120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.72633930
PAW double counting = 34908.41532511 -34239.03397531
entropy T*S EENTRO = -0.07586985
eigenvalues EBANDS = -2605.76099854
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.92781992 eV
energy without entropy = -442.85195007 energy(sigma->0) = -442.90252997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2506066E-01 (-0.5043416E-01)
number of electron 325.9999853 magnetization
augmentation part 9.2376493 magnetization
Broyden mixing:
rms(total) = 0.24441E+00 rms(broyden)= 0.24319E+00
rms(prec ) = 0.27615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8675
2.2977 1.8805 1.1815 0.9396 0.9396 0.6775 0.6775 0.6555 0.4262 0.3294
0.3294 0.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22674.70758637
-Hartree energ DENC = -37352.53628067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.75990562
PAW double counting = 34753.93058755 -34084.39134480
entropy T*S EENTRO = -0.06339115
eigenvalues EBANDS = -2606.24181770
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.95288058 eV
energy without entropy = -442.88948943 energy(sigma->0) = -442.93175020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.2099959E-01 (-0.1292971E-01)
number of electron 325.9999854 magnetization
augmentation part 9.1733577 magnetization
Broyden mixing:
rms(total) = 0.11607E+00 rms(broyden)= 0.11564E+00
rms(prec ) = 0.12553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8652
2.4631 1.5692 1.5692 0.8511 0.8511 0.7638 0.7638 0.6348 0.6348 0.4100
0.3310 0.3310 0.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22674.70758637
-Hartree energ DENC = -37351.43662308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.78616641
PAW double counting = 34791.09467241 -34121.54518912
entropy T*S EENTRO = -0.06529641
eigenvalues EBANDS = -2607.35507177
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.93188099 eV
energy without entropy = -442.86658459 energy(sigma->0) = -442.91011552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.7638670E-02 (-0.5102786E-02)
number of electron 325.9999854 magnetization
augmentation part 9.1238569 magnetization
Broyden mixing:
rms(total) = 0.92180E-01 rms(broyden)= 0.91516E-01
rms(prec ) = 0.98581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8924
2.4335 1.6038 1.6038 0.9690 0.9690 1.0071 0.6554 0.6554 0.7216 0.7216
0.4179 0.3299 0.3299 0.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22674.70758637
-Hartree energ DENC = -37351.43876936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.85000498
PAW double counting = 34866.63535219 -34197.10220572
entropy T*S EENTRO = -0.05878460
eigenvalues EBANDS = -2607.41457773
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.93951966 eV
energy without entropy = -442.88073506 energy(sigma->0) = -442.91992480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3514235E-02 (-0.1286822E-02)
number of electron 325.9999854 magnetization
augmentation part 9.1476817 magnetization
Broyden mixing:
rms(total) = 0.58750E-01 rms(broyden)= 0.58640E-01
rms(prec ) = 0.62573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9686
2.5493 2.0409 2.0409 1.2637 0.9788 0.9788 0.7736 0.7736 0.7325 0.6230
0.6230 0.4162 0.3300 0.3300 0.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22674.70758637
-Hartree energ DENC = -37351.52028534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.85676449
PAW double counting = 34858.26580563 -34188.72114919
entropy T*S EENTRO = -0.05799415
eigenvalues EBANDS = -2607.35563591
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.94303390 eV
energy without entropy = -442.88503974 energy(sigma->0) = -442.92370251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.5812265E-02 (-0.4575083E-03)
number of electron 325.9999855 magnetization
augmentation part 9.1420471 magnetization
Broyden mixing:
rms(total) = 0.43055E-01 rms(broyden)= 0.43026E-01
rms(prec ) = 0.45885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9913
2.5797 2.5797 1.4848 1.4848 1.0659 1.0659 0.8339 0.8339 0.7615 0.7615
0.6285 0.6285 0.4165 0.3300 0.3300 0.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22674.70758637
-Hartree energ DENC = -37351.46128844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90335542
PAW double counting = 34873.63927948 -34204.09834969
entropy T*S EENTRO = -0.05568432
eigenvalues EBANDS = -2607.46561920
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.94884616 eV
energy without entropy = -442.89316184 energy(sigma->0) = -442.93028472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) :-0.1519746E-02 (-0.1264818E-03)
number of electron 325.9999855 magnetization
augmentation part 9.1443699 magnetization
Broyden mixing:
rms(total) = 0.29451E-01 rms(broyden)= 0.29408E-01
rms(prec ) = 0.31387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0583
3.4799 2.5356 1.6058 1.3963 1.3963 0.9146 0.9146 0.8922 0.8922 0.7809
0.7809 0.6247 0.6247 0.4164 0.3300 0.3300 0.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22674.70758637
-Hartree energ DENC = -37350.65816262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.87877349
PAW double counting = 34848.57406509 -34179.02642136
entropy T*S EENTRO = -0.05382472
eigenvalues EBANDS = -2608.25425638
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.95036591 eV
energy without entropy = -442.89654119 energy(sigma->0) = -442.93242434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.3297105E-02 (-0.3097015E-03)
number of electron 325.9999855 magnetization
augmentation part 9.1400854 magnetization
Broyden mixing:
rms(total) = 0.26512E-01 rms(broyden)= 0.26445E-01
rms(prec ) = 0.28295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1047
4.5477 2.5417 1.3719 1.3719 1.0571 1.0571 1.1444 1.1444 0.8708 0.8708
0.7481 0.7481 0.6295 0.6295 0.4164 0.3300 0.3300 0.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22674.70758637
-Hartree energ DENC = -37349.79889664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.87162961
PAW double counting = 34832.30354492 -34162.76095795
entropy T*S EENTRO = -0.05133752
eigenvalues EBANDS = -2609.10710602
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.95366301 eV
energy without entropy = -442.90232549 energy(sigma->0) = -442.93655051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.1243637E-02 (-0.2924723E-03)
number of electron 325.9999855 magnetization
augmentation part 9.1517990 magnetization
Broyden mixing:
rms(total) = 0.20037E-01 rms(broyden)= 0.19940E-01
rms(prec ) = 0.22332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1265
4.4219 2.5398 2.0172 1.4134 1.4134 1.0586 1.0586 0.8854 0.8854 0.9757
0.6317 0.6317 0.7995 0.7995 0.7201 0.4164 0.3300 0.3300 0.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22674.70758637
-Hartree energ DENC = -37349.75483961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.87274870
PAW double counting = 34833.17695952 -34163.63223251
entropy T*S EENTRO = -0.05213412
eigenvalues EBANDS = -2609.15486922
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.95490665 eV
energy without entropy = -442.90277253 energy(sigma->0) = -442.93752861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.7466585E-03 (-0.1078692E-03)
number of electron 325.9999855 magnetization
augmentation part 9.1483043 magnetization
Broyden mixing:
rms(total) = 0.67003E-02 rms(broyden)= 0.64726E-02
rms(prec ) = 0.73777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1312
4.7037 2.5207 2.3407 1.3873 1.3873 1.0374 1.0374 1.0512 0.8236 0.8236
0.7814 0.7814 0.7660 0.7660 0.6324 0.6324 0.4164 0.3300 0.3300 0.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22674.70758637
-Hartree energ DENC = -37349.50486922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.87323553
PAW double counting = 34839.98504506 -34170.44189902
entropy T*S EENTRO = -0.05110722
eigenvalues EBANDS = -2609.40551903
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.95565331 eV
energy without entropy = -442.90454609 energy(sigma->0) = -442.93861757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.7154199E-03 (-0.1092611E-04)
number of electron 325.9999855 magnetization
augmentation part 9.1477932 magnetization
Broyden mixing:
rms(total) = 0.60323E-02 rms(broyden)= 0.59752E-02
rms(prec ) = 0.65669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1703
4.8959 2.5246 2.5246 1.5511 1.5511 1.0998 1.0998 0.9363 0.9363 0.8909
0.8909 0.9156 0.6326 0.6326 0.8001 0.8001 0.7418 0.4164 0.3300 0.3300
0.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22674.70758637
-Hartree energ DENC = -37349.20875680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.86964090
PAW double counting = 34838.97303089 -34169.43209553
entropy T*S EENTRO = -0.05076319
eigenvalues EBANDS = -2609.69688559
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.95636873 eV
energy without entropy = -442.90560554 energy(sigma->0) = -442.93944767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2843267E-03 (-0.2706058E-04)
number of electron 325.9999855 magnetization
augmentation part 9.1452334 magnetization
Broyden mixing:
rms(total) = 0.59799E-02 rms(broyden)= 0.59548E-02
rms(prec ) = 0.64554E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1708
4.9458 2.5177 2.5177 1.7253 1.7253 1.0987 1.0987 1.0043 1.0043 0.8760
0.8760 0.9709 0.7796 0.7796 0.6320 0.6320 0.7114 0.7114 0.3300 0.3300
0.4164 0.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22674.70758637
-Hartree energ DENC = -37348.99810304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.86737836
PAW double counting = 34838.57018851 -34169.03233785
entropy T*S EENTRO = -0.05054402
eigenvalues EBANDS = -2609.90269560
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.95665306 eV
energy without entropy = -442.90610903 energy(sigma->0) = -442.93980505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1252303E-03 (-0.8636313E-05)
number of electron 325.9999855 magnetization
augmentation part 9.1462743 magnetization
Broyden mixing:
rms(total) = 0.29585E-02 rms(broyden)= 0.29485E-02
rms(prec ) = 0.31808E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2128
5.3695 2.7591 2.5886 1.8725 1.8725 1.1569 1.1569 0.9828 0.9828 0.9019
0.9019 0.8647 0.8647 0.9528 0.6323 0.6323 0.7594 0.7594 0.7325 0.4164
0.3300 0.3300 0.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22674.70758637
-Hartree energ DENC = -37349.00223052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.87008913
PAW double counting = 34841.18397265 -34171.64587571
entropy T*S EENTRO = -0.05089326
eigenvalues EBANDS = -2609.90130116
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.95677829 eV
energy without entropy = -442.90588503 energy(sigma->0) = -442.93981387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.2664559E-03 (-0.6458522E-05)
number of electron 325.9999855 magnetization
augmentation part 9.1466455 magnetization
Broyden mixing:
rms(total) = 0.23543E-02 rms(broyden)= 0.23492E-02
rms(prec ) = 0.25935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2076
5.5022 2.5872 2.5872 1.8512 1.8512 1.2520 1.2520 0.9885 0.9885 0.9108
0.9108 1.0184 0.8407 0.8407 0.8225 0.8225 0.6324 0.6324 0.7929 0.7464
0.3300 0.3300 0.4164 0.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22674.70758637
-Hartree energ DENC = -37348.86977742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.86952483
PAW double counting = 34842.33495221 -34172.79611067
entropy T*S EENTRO = -0.05100106
eigenvalues EBANDS = -2610.03409321
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.95704474 eV
energy without entropy = -442.90604368 energy(sigma->0) = -442.94004439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.4564068E-04 (-0.6247801E-06)
number of electron 325.9999855 magnetization
augmentation part 9.1467024 magnetization
Broyden mixing:
rms(total) = 0.17748E-02 rms(broyden)= 0.17687E-02
rms(prec ) = 0.20038E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2461
5.8623 2.7737 2.3349 2.3349 1.9490 1.4135 1.4135 0.9857 0.9857 0.9253
0.9253 0.9528 0.9528 0.8849 0.8849 0.6323 0.6323 0.8632 0.7742 0.7742
0.7444 0.4164 0.3300 0.3300 0.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22674.70758637
-Hartree energ DENC = -37348.81886135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.86876292
PAW double counting = 34841.13706707 -34171.59783603
entropy T*S EENTRO = -0.05106969
eigenvalues EBANDS = -2610.08461387
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.95709038 eV
energy without entropy = -442.90602069 energy(sigma->0) = -442.94006715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.1042425E-03 (-0.2027692E-05)
number of electron 325.9999855 magnetization
augmentation part 9.1463367 magnetization
Broyden mixing:
rms(total) = 0.78548E-03 rms(broyden)= 0.76810E-03
rms(prec ) = 0.83954E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2659
6.3207 3.2633 2.3972 2.3972 1.5791 1.2887 1.2887 1.1841 1.1841 0.9805
0.9805 0.9130 0.9130 0.9092 0.9092 0.0751 0.6324 0.6324 0.3300 0.3300
0.4164 0.7864 0.7864 0.8231 0.8231 0.7692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22674.70758637
-Hartree energ DENC = -37348.67665390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.86675989
PAW double counting = 34840.06546445 -34170.52544328
entropy T*S EENTRO = -0.05102006
eigenvalues EBANDS = -2610.22576231
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.95719462 eV
energy without entropy = -442.90617457 energy(sigma->0) = -442.94018794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.2776330E-04 (-0.2772284E-06)
number of electron 325.9999855 magnetization
augmentation part 9.1462748 magnetization
Broyden mixing:
rms(total) = 0.46618E-03 rms(broyden)= 0.46205E-03
rms(prec ) = 0.50265E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3054
6.7039 3.2043 2.4051 2.4051 1.7040 1.7040 1.3698 1.3698 1.3061 0.9844
0.9844 0.0751 0.9167 0.9167 0.3300 0.3300 0.4164 0.6323 0.6323 0.9546
0.9546 0.9077 0.9077 0.8222 0.8222 0.7427 0.7427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22674.70758637
-Hartree energ DENC = -37348.64834502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.86721422
PAW double counting = 34840.56855497 -34171.02858406
entropy T*S EENTRO = -0.05106572
eigenvalues EBANDS = -2610.25445737
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.95722239 eV
energy without entropy = -442.90615667 energy(sigma->0) = -442.94020048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1105353E-04 (-0.2764399E-06)
number of electron 325.9999855 magnetization
augmentation part 9.1463112 magnetization
Broyden mixing:
rms(total) = 0.58361E-03 rms(broyden)= 0.58003E-03
rms(prec ) = 0.64557E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3513
7.4078 3.4301 3.1817 2.4462 1.6469 1.3230 1.3230 1.4865 1.4865 0.9833
0.9833 0.0751 0.9155 0.9155 1.0077 1.0077 0.3300 0.3300 0.6323 0.6323
0.4164 0.9139 0.9139 0.8409 0.8409 0.7941 0.7941 0.7768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22674.70758637
-Hartree energ DENC = -37348.63778243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.86802847
PAW double counting = 34840.91341177 -34171.37343610
entropy T*S EENTRO = -0.05111124
eigenvalues EBANDS = -2610.26580450
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.95723344 eV
energy without entropy = -442.90612220 energy(sigma->0) = -442.94019636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.9382627E-05 (-0.1641395E-06)
number of electron 325.9999855 magnetization
augmentation part 9.1463112 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22674.70758637
-Hartree energ DENC = -37348.61458710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.86831160
PAW double counting = 34841.18738974 -34171.64722518
entropy T*S EENTRO = -0.05109008
eigenvalues EBANDS = -2610.28950238
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.95724282 eV
energy without entropy = -442.90615274 energy(sigma->0) = -442.94021280
--------------------------------------------------------------------------------------------------------
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 -89.8706 2 -89.9051 3 -89.8695 4 -89.8791 5 -90.0251
6 -90.0112 7 -89.7318 8 -90.2060 9 -89.7463 10 -90.1987
11 -90.6512 12 -89.8416 13 -89.8867 14 -89.8505 15 -89.9348
16 -90.0006 17 -89.9927 18 -89.8664 19 -90.1934 20 -89.8612
21 -90.2016 22 -89.8682 23 -89.9165 24 -89.8702 25 -89.8674
26 -90.1483 27 -90.0341 28 -89.7149 29 -90.2085 30 -89.7409
31 -90.2010 32 -89.8449 33 -89.8869 34 -89.8499 35 -89.9326
36 -89.9856 37 -90.1807 38 -89.8997 39 -90.1926 40 -89.9065
41 -90.2047 42 -90.5929 43 -76.7752 44 -76.8159 45 -76.9791
46 -76.9822 47 -76.7384 48 -76.4660 49 -76.9810 50 -76.9795
51 -76.5572 52 -76.8112 53 -76.9751 54 -76.9812 55 -76.7691
56 -76.7493 57 -76.9823 58 -76.9767 59 -40.0059 60 -40.2815
61 -40.3140 62 -39.9177 63 -39.7952 64 -40.3109 65 -40.2844
66 -40.4050 67 -39.9474 68 -40.2900 69 -40.3103 70 -39.9163
71 -40.3125 72 -40.2805 73 -36.3303 74 -68.8888 75 -80.9408
76 -80.3806 77 -80.6299 78 -81.0693 79 -77.2759 80 -78.3285
E-fermi : -0.9056 XC(G=0): -5.5463 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4018 2.00000
2 -25.2822 2.00000
3 -24.6839 2.00000
4 -24.3845 2.00000
5 -21.7199 2.00000
6 -21.6767 2.00000
7 -21.5998 2.00000
8 -21.4355 2.00000
9 -21.1896 2.00000
10 -21.1894 2.00000
11 -21.1866 2.00000
12 -21.1827 2.00000
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14 -20.9717 2.00000
15 -20.8568 2.00000
16 -20.7991 2.00000
17 -20.7506 2.00000
18 -20.7325 2.00000
19 -20.6896 2.00000
20 -20.4514 2.00000
21 -20.3885 2.00000
22 -20.2266 2.00000
23 -15.9920 2.00000
24 -12.3927 2.00000
25 -11.7137 2.00000
26 -11.3987 2.00000
27 -11.3169 2.00000
28 -10.9777 2.00000
29 -10.9721 2.00000
30 -10.7633 2.00000
31 -10.6577 2.00000
32 -10.4789 2.00000
33 -10.4635 2.00000
34 -10.3419 2.00000
35 -10.3352 2.00000
36 -10.2348 2.00000
37 -10.2293 2.00000
38 -10.1141 2.00000
39 -10.0657 2.00000
40 -10.0565 2.00000
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42 -9.7101 2.00000
43 -9.6548 2.00000
44 -9.6395 2.00000
45 -9.5156 2.00000
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47 -9.3429 2.00000
48 -9.1696 2.00000
49 -9.1088 2.00000
50 -8.9120 2.00000
51 -8.8789 2.00000
52 -8.7431 2.00000
53 -8.7046 2.00000
54 -8.5132 2.00000
55 -8.3799 2.00000
56 -8.1626 2.00000
57 -8.1452 2.00000
58 -8.0133 2.00000
59 -7.8419 2.00000
60 -7.8171 2.00000
61 -7.7094 2.00000
62 -7.6533 2.00000
63 -7.6280 2.00000
64 -7.5607 2.00000
65 -7.1944 2.00000
66 -7.1271 2.00000
67 -7.0851 2.00000
68 -7.0081 2.00000
69 -6.9949 2.00000
70 -6.9584 2.00000
71 -6.9326 2.00000
72 -6.8958 2.00000
73 -6.8445 2.00000
74 -6.7475 2.00000
75 -6.6984 2.00000
76 -6.6033 2.00000
77 -6.5235 2.00000
78 -6.3767 2.00000
79 -6.3408 2.00000
80 -6.2635 2.00000
81 -6.0299 2.00000
82 -5.8984 2.00000
83 -5.8481 2.00000
84 -5.8337 2.00000
85 -5.7457 2.00000
86 -5.7211 2.00000
87 -5.7036 2.00000
88 -5.6484 2.00000
89 -5.5779 2.00000
90 -5.5757 2.00000
91 -5.4049 2.00000
92 -5.3934 2.00000
93 -5.2665 2.00000
94 -5.1729 2.00000
95 -5.1117 2.00000
96 -5.0375 2.00000
97 -5.0065 2.00000
98 -5.0054 2.00000
99 -4.9307 2.00000
100 -4.8928 2.00000
101 -4.8037 2.00000
102 -4.7769 2.00000
103 -4.7389 2.00000
104 -4.7236 2.00000
105 -4.7072 2.00000
106 -4.6536 2.00000
107 -4.6463 2.00000
108 -4.6036 2.00000
109 -4.5790 2.00000
110 -4.5206 2.00000
111 -4.4991 2.00000
112 -4.4820 2.00000
113 -4.4439 2.00000
114 -4.4194 2.00000
115 -4.3979 2.00000
116 -4.2778 2.00000
117 -4.2209 2.00000
118 -4.1464 2.00000
119 -4.1372 2.00000
120 -4.1084 2.00000
121 -4.0492 2.00000
122 -4.0301 2.00000
123 -3.8051 2.00000
124 -3.7563 2.00000
125 -3.7462 2.00000
126 -3.7283 2.00000
127 -3.6436 2.00000
128 -3.5730 2.00000
129 -3.5340 2.00000
130 -3.5111 2.00000
131 -3.4779 2.00000
132 -3.4703 2.00000
133 -3.4641 2.00000
134 -3.2257 2.00000
135 -3.1836 2.00000
136 -2.7472 2.00000
137 -2.6718 2.00000
138 -2.6541 2.00000
139 -2.5675 2.00000
140 -2.4812 2.00000
141 -2.3628 2.00000
142 -2.3537 2.00000
143 -2.3477 2.00000
144 -2.3248 2.00000
145 -2.2719 2.00000
146 -2.2618 2.00000
147 -2.2558 2.00000
148 -2.2079 2.00000
149 -2.1814 2.00000
150 -2.1338 2.00000
151 -2.1069 2.00000
152 -1.9913 2.00000
153 -1.9713 2.00000
154 -1.8643 2.00000
155 -1.8035 2.00000
156 -1.7478 2.00000
157 -1.6736 2.00000
158 -1.4622 2.00060
159 -1.2446 2.03752
160 -1.1581 2.07049
161 -1.0083 1.75511
162 -0.9763 1.55945
163 -0.8948 0.90920
164 -0.6871 -0.06446
165 0.2741 -0.00000
166 0.6001 -0.00000
167 0.6091 -0.00000
168 0.6728 -0.00000
169 0.6779 -0.00000
170 0.6801 -0.00000
171 0.8482 -0.00000
172 0.8797 -0.00000
173 0.9302 -0.00000
174 0.9612 -0.00000
175 1.0262 -0.00000
176 1.1778 -0.00000
177 1.1971 -0.00000
178 1.3456 -0.00000
179 1.5037 -0.00000
180 1.5667 -0.00000
181 1.6620 -0.00000
182 1.6702 -0.00000
183 2.0385 -0.00000
184 2.0508 -0.00000
185 2.1128 -0.00000
186 2.1897 -0.00000
187 2.2049 -0.00000
188 2.2456 -0.00000
189 2.3754 -0.00000
190 2.4004 -0.00000
191 2.4346 -0.00000
192 2.4533 -0.00000
193 2.4877 -0.00000
194 2.5095 -0.00000
195 2.5313 -0.00000
196 2.7761 -0.00000
197 2.7828 -0.00000
198 2.8587 -0.00000
199 2.9554 -0.00000
200 3.1247 -0.00000
201 3.1480 -0.00000
202 3.1530 -0.00000
203 3.1591 -0.00000
204 3.1757 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3999 2.00000
2 -25.2827 2.00000
3 -24.6835 2.00000
4 -24.3838 2.00000
5 -21.5628 2.00000
6 -21.5614 2.00000
7 -21.5297 2.00000
8 -21.5283 2.00000
9 -21.4350 2.00000
10 -21.4330 2.00000
11 -21.4154 2.00000
12 -20.8710 2.00000
13 -20.8691 2.00000
14 -20.8473 2.00000
15 -20.8311 2.00000
16 -20.8284 2.00000
17 -20.8115 2.00000
18 -20.7310 2.00000
19 -20.6067 2.00000
20 -20.5812 2.00000
21 -20.4046 2.00000
22 -20.2258 2.00000
23 -15.9913 2.00000
24 -11.8656 2.00000
25 -11.8582 2.00000
26 -11.2443 2.00000
27 -11.2244 2.00000
28 -11.0271 2.00000
29 -10.9705 2.00000
30 -10.8575 2.00000
31 -10.8489 2.00000
32 -10.7817 2.00000
33 -10.6625 2.00000
34 -10.5848 2.00000
35 -10.5534 2.00000
36 -10.3861 2.00000
37 -10.3304 2.00000
38 -10.3173 2.00000
39 -10.2809 2.00000
40 -9.7995 2.00000
41 -9.7587 2.00000
42 -9.7167 2.00000
43 -9.6092 2.00000
44 -9.5824 2.00000
45 -9.4773 2.00000
46 -9.4074 2.00000
47 -9.4023 2.00000
48 -9.4007 2.00000
49 -9.3473 2.00000
50 -8.7751 2.00000
51 -8.7078 2.00000
52 -8.6933 2.00000
53 -8.4859 2.00000
54 -8.4765 2.00000
55 -8.3906 2.00000
56 -8.3002 2.00000
57 -8.1028 2.00000
58 -8.0130 2.00000
59 -7.8440 2.00000
60 -7.5594 2.00000
61 -7.5518 2.00000
62 -7.5008 2.00000
63 -7.4599 2.00000
64 -7.3977 2.00000
65 -7.3539 2.00000
66 -7.2174 2.00000
67 -6.9838 2.00000
68 -6.9575 2.00000
69 -6.8990 2.00000
70 -6.8769 2.00000
71 -6.7076 2.00000
72 -6.6672 2.00000
73 -6.5094 2.00000
74 -6.4825 2.00000
75 -6.3885 2.00000
76 -6.1309 2.00000
77 -6.0626 2.00000
78 -6.0178 2.00000
79 -5.9540 2.00000
80 -5.9089 2.00000
81 -5.8945 2.00000
82 -5.8410 2.00000
83 -5.8088 2.00000
84 -5.7507 2.00000
85 -5.6837 2.00000
86 -5.6308 2.00000
87 -5.5406 2.00000
88 -5.4687 2.00000
89 -5.4449 2.00000
90 -5.4313 2.00000
91 -5.3839 2.00000
92 -5.3643 2.00000
93 -5.3283 2.00000
94 -5.2815 2.00000
95 -5.2143 2.00000
96 -5.1683 2.00000
97 -5.0557 2.00000
98 -5.0498 2.00000
99 -5.0063 2.00000
100 -4.9887 2.00000
101 -4.9640 2.00000
102 -4.9301 2.00000
103 -4.8975 2.00000
104 -4.8863 2.00000
105 -4.7767 2.00000
106 -4.7563 2.00000
107 -4.6839 2.00000
108 -4.6421 2.00000
109 -4.6041 2.00000
110 -4.5554 2.00000
111 -4.5285 2.00000
112 -4.5111 2.00000
113 -4.4899 2.00000
114 -4.4059 2.00000
115 -4.3657 2.00000
116 -4.3157 2.00000
117 -4.3083 2.00000
118 -4.2202 2.00000
119 -4.2149 2.00000
120 -4.0887 2.00000
121 -4.0692 2.00000
122 -3.9925 2.00000
123 -3.9616 2.00000
124 -3.9307 2.00000
125 -3.8664 2.00000
126 -3.8499 2.00000
127 -3.8288 2.00000
128 -3.7061 2.00000
129 -3.6693 2.00000
130 -3.5482 2.00000
131 -3.4573 2.00000
132 -3.4295 2.00000
133 -3.3816 2.00000
134 -3.3591 2.00000
135 -3.2862 2.00000
136 -3.2707 2.00000
137 -3.1254 2.00000
138 -3.1174 2.00000
139 -3.1044 2.00000
140 -3.0463 2.00000
141 -2.9375 2.00000
142 -2.8925 2.00000
143 -2.7460 2.00000
144 -2.6844 2.00000
145 -2.6515 2.00000
146 -2.3542 2.00000
147 -2.3494 2.00000
148 -2.2604 2.00000
149 -2.2414 2.00000
150 -2.2102 2.00000
151 -2.2052 2.00000
152 -2.1710 2.00000
153 -2.0633 2.00000
154 -2.0588 2.00000
155 -1.9604 2.00000
156 -1.9261 2.00000
157 -1.8954 2.00000
158 -1.8718 2.00000
159 -1.7945 2.00000
160 -1.7219 2.00000
161 -1.7063 2.00000
162 -1.1565 2.07065
163 -0.9845 1.61402
164 -0.8982 0.93765
165 0.3483 -0.00000
166 0.3547 -0.00000
167 0.8106 -0.00000
168 0.8138 -0.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 144.55666 144.55666 144.55666
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Hartree 33012.49242-27753.07967 32089.08799 81.48029 -58.60156 -20.87157
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Total -1.1460557 -24.4386483 -19.4701354 1.1258808 0.7170791 -3.2253451
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VOLUME and BASIS-vectors are now :
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0.339E+02 -.843E+02 -.331E+02 -.389E+02 0.853E+02 0.375E+02 0.497E+01 -.924E+00 -.442E+01 0.889E-04 -.364E-03 -.119E-03
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0.185E+02 -.108E+03 -.250E+02 -.190E+02 0.110E+03 0.254E+02 0.624E-01 -.115E+01 0.201E-01 -.581E-03 -.347E-03 0.939E-03
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-.219E+03 -.755E+03 -.677E+02 0.262E+03 0.770E+03 0.608E+02 -.428E+02 -.147E+02 0.678E+01 0.735E-03 -.250E-02 0.110E-02
0.706E+01 -.756E+03 0.352E+03 -.540E+01 0.777E+03 -.393E+03 -.130E+01 -.213E+02 0.425E+02 -.171E-02 -.383E-02 -.104E-02
0.514E+02 -.783E+03 -.335E+03 -.631E+02 0.800E+03 0.379E+03 0.117E+02 -.175E+02 -.440E+02 -.146E-03 -.185E-02 0.658E-04
0.214E+03 -.737E+03 0.216E+02 -.254E+03 0.750E+03 -.121E+02 0.391E+02 -.125E+02 -.911E+01 -.215E-03 -.267E-02 0.587E-03
0.810E+02 -.826E+03 -.121E+03 -.825E+02 0.843E+03 0.123E+03 0.145E+01 -.190E+02 -.157E+01 -.222E-02 0.180E-02 0.401E-02
-.179E+03 -.818E+03 0.245E+03 0.183E+03 0.823E+03 -.250E+03 -.327E+01 -.573E+01 0.402E+01 -.308E-03 -.504E-03 0.112E-02
-----------------------------------------------------------------------------------------------
-.931E+02 0.256E+02 0.236E+02 0.284E-13 0.114E-12 -.853E-13 0.931E+02 -.256E+02 -.236E+02 -.663E-02 -.296E-01 0.102E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50186 7.78006 0.68234 -0.001497 -0.003135 -0.010638
6.50535 9.75493 4.81749 -0.000994 -0.006377 0.015922
0.75354 7.77728 2.09054 0.000910 -0.007002 0.010839
0.75613 9.70470 3.44482 -0.007650 0.001644 -0.013554
6.56302 13.71026 4.72599 0.017841 0.113684 0.080839
0.79053 13.60803 3.32781 -0.003487 0.034294 -0.048696
6.49972 11.61036 0.71261 -0.018366 0.005576 0.006164
6.47396 5.80789 4.79134 0.003091 0.008424 -0.000017
0.75962 11.60782 2.08757 0.003549 -0.002899 0.000199
0.72609 5.79016 3.40279 0.002823 0.002117 -0.001734
2.62458 16.63045 5.68308 -0.103513 0.771704 -0.984562
6.50340 7.79354 6.11791 0.005704 0.000485 -0.007276
6.50760 9.71859 10.17589 -0.002708 0.010033 0.014878
0.75506 7.80789 7.51939 0.004464 -0.004457 0.022085
0.76342 9.78936 8.80484 -0.002461 -0.020737 -0.025330
6.52133 13.59882 10.29250 -0.154558 -0.006041 0.076012
0.76208 13.66713 8.93117 -0.090400 0.005291 0.143992
6.51700 11.75355 6.08823 -0.006995 -0.020820 0.002409
6.47411 5.78867 10.21639 0.007659 0.002376 -0.004312
0.76415 11.77596 7.49900 -0.029195 -0.155769 -0.026836
0.72717 5.81264 8.83190 0.006567 0.005707 -0.008032
2.66946 7.77978 0.68330 0.002366 -0.003973 -0.010842
2.67610 9.74358 4.81158 -0.003704 -0.001448 0.008103
4.58605 7.78109 2.08915 -0.002561 -0.000926 0.015765
4.59283 9.70975 3.44331 0.001516 0.007583 -0.005535
2.70474 13.64626 4.69641 0.009391 0.280480 0.113360
4.64217 13.65654 3.35928 0.035048 -0.051446 -0.121747
2.68919 11.60633 0.72529 0.025259 0.020071 0.006701
2.64213 5.80213 4.79046 0.006189 0.003786 -0.004051
4.60194 11.63677 2.12126 -0.000434 -0.049638 -0.015580
4.55831 5.79308 3.40198 0.004930 0.004396 0.002052
2.66889 7.78655 6.11732 0.001284 0.002644 -0.007666
2.67965 9.71944 10.17969 -0.000178 0.008526 0.020551
4.58586 7.79883 7.51444 0.005101 -0.001279 0.011768
4.59333 9.77243 8.80291 -0.004445 -0.002235 -0.013903
2.68251 13.59295 10.30969 0.023169 -0.017035 0.048759
4.58656 13.67382 8.91235 -0.033197 0.085206 0.024837
2.68261 11.72969 6.09531 0.002306 -0.004640 0.037122
2.64241 5.78859 10.21753 0.004533 0.000558 -0.004262
4.60040 11.75536 7.49695 0.001067 0.014118 0.011454
4.55788 5.80793 8.83146 0.005770 0.002946 -0.001813
4.60943 16.71478 8.03774 -0.060913 0.004940 -0.002282
2.65885 14.99393 5.67168 0.497544 -0.068092 -0.327159
0.86034 14.93169 2.28789 -0.013259 -0.045753 0.036975
2.55846 4.50385 5.86371 0.005209 0.005670 0.008732
0.64130 4.48223 2.34117 0.001389 -0.000463 -0.011817
2.77239 14.91761 0.50211 0.010084 -0.060441 -0.041521
0.91742 15.11775 8.23414 -1.145383 2.762923 -1.449370
2.55785 4.48353 0.44514 0.001618 -0.000316 0.009843
0.64369 4.52707 7.74383 0.000794 -0.005656 -0.011707
6.54530 15.04757 5.70615 -0.003728 -0.005796 -0.011703
4.71645 14.93591 2.26801 -0.057797 -0.015339 0.140327
6.38931 4.51190 5.86734 0.003280 0.004121 0.007451
4.47518 4.48561 2.33970 0.002442 0.002871 -0.010020
6.60569 14.93124 0.47801 0.050202 -0.049944 -0.059734
4.54291 15.07772 8.04734 0.001498 -0.075029 0.029071
6.39060 4.48391 0.44436 0.000905 0.002076 0.010879
4.47386 4.52023 7.74599 0.001822 -0.002431 -0.011570
0.09404 15.03417 1.63682 0.004980 -0.000726 0.009984
7.14967 4.42804 6.51982 -0.000903 -0.006562 -0.004638
1.39975 4.39221 1.68910 -0.001004 -0.006127 0.003433
2.00771 15.03287 1.15434 0.002959 0.008580 -0.013554
0.33323 15.89821 7.82374 1.360687 -2.433648 1.339976
7.14837 4.39537 1.09772 -0.000715 -0.007918 -0.006161
1.40523 4.43628 7.09378 -0.001321 -0.008129 0.003685
7.24621 15.73490 5.69583 -0.069789 -0.064018 -0.166916
3.93521 15.04313 1.63350 0.004927 -0.001446 0.017305
3.31767 4.41929 6.51703 0.001021 -0.006862 -0.005038
5.23318 4.39592 1.68681 -0.001997 -0.005867 0.005541
5.84399 15.03265 1.13832 -0.018906 0.015150 -0.004212
3.31664 4.39451 1.09701 -0.002039 -0.006401 -0.003647
5.23489 4.43361 7.09458 -0.000151 -0.009438 0.003766
3.45090 18.68238 6.97333 -0.425109 0.938232 0.414166
3.55877 17.37770 6.87910 -0.037834 0.339281 0.327235
6.13978 17.10547 7.81689 0.322341 0.043277 -0.060307
2.68051 17.25251 4.18660 0.355538 -0.761256 0.780920
4.23912 17.23884 9.49275 -0.028133 0.015973 0.111500
1.09150 16.90389 6.03464 -1.209317 0.196294 0.320488
3.28077 20.01800 7.21427 -0.018553 -1.728570 0.062491
4.34122 18.86106 5.66121 0.753418 0.005050 -0.799834
-----------------------------------------------------------------------------------
total drift: 0.003634 -0.019678 0.040627
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -442.9572428240 eV
energy without entropy= -442.9061527413 energy(sigma->0) = -442.94021280
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.925 0.057 1.706
2 0.724 0.926 0.061 1.711
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.704 0.923 0.163 1.790
6 0.709 0.929 0.152 1.790
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.726 0.939 0.060 1.724
10 0.706 0.917 0.149 1.772
11 0.628 0.947 0.474 2.049
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.724 0.921 0.060 1.705
16 0.712 0.925 0.152 1.789
17 0.705 0.929 0.186 1.821
18 0.726 0.919 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.921 0.055 1.703
21 0.706 0.915 0.149 1.771
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.712
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.718
26 0.705 0.916 0.161 1.782
27 0.709 0.923 0.151 1.783
28 0.726 0.940 0.059 1.725
29 0.706 0.915 0.149 1.770
30 0.726 0.935 0.059 1.720
31 0.706 0.916 0.149 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.711 0.923 0.152 1.787
37 0.705 0.910 0.165 1.780
38 0.725 0.923 0.056 1.704
39 0.706 0.918 0.149 1.773
40 0.725 0.919 0.055 1.699
41 0.706 0.915 0.149 1.771
42 0.628 0.958 0.491 2.078
43 1.239 2.963 0.005 4.207
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 2.935 0.009 4.191
48 1.234 2.936 0.007 4.177
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.243 2.942 0.010 4.195
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.933 0.009 4.190
56 1.236 2.970 0.005 4.211
57 1.247 2.932 0.009 4.188
58 1.247 2.933 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 0.136 0.006 0.000 0.142
63 0.122 0.004 0.000 0.127
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
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 0.094 0.003 0.000 0.097
74 0.992 2.126 0.007 3.126
75 1.472 3.757 0.005 5.234
76 1.476 3.735 0.005 5.216
77 1.475 3.750 0.006 5.231
78 1.471 3.770 0.005 5.246
79 1.486 3.624 0.001 5.111
80 1.500 3.584 0.001 5.085
--------------------------------------------------
tot 61.76 110.31 5.02 177.09
total amount of memory used by VASP MPI-rank0 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. 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): 856.060
User time (sec): 853.992
System time (sec): 2.068
Elapsed time (sec): 856.149
Maximum memory used (kb): 1601004.
Average memory used (kb): N/A
Minor page faults: 187438
Major page faults: 0
Voluntary context switches: 9706