./iterations/neb0_image02_iter66_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 22:57:36
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.855 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.69 5 2.35 9 2.36 26 2.36
7 0.851 0.458 0.065- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.336 0.656 0.525- 76 1.60 78 1.62 43 1.63 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 15 2.36 1 2.36
14 0.099 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.37
16 0.851 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.101 0.541 0.824- 48 1.66 16 2.35 36 2.35 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.37 15 2.37 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.539 0.433- 43 1.65 6 2.36 27 2.36 38 2.38
27 0.606 0.538 0.308- 52 1.68 26 2.36 5 2.36 30 2.36
28 0.350 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.193- 25 2.34 7 2.36 27 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.349 0.536 0.951- 47 1.68 37 2.35 28 2.35 17 2.35
37 0.598 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.600 0.658 0.743- 77 1.60 75 1.61 56 1.62 74 1.69
43 0.357 0.592 0.520- 11 1.63 26 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.69
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 0.047- 62 1.01 36 1.68
48 0.120 0.598 0.749- 63 0.98 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.522- 66 0.98 5 1.66
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.593 0.594 0.744- 42 1.62 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 0.593 0.152- 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 0.106- 47 1.01
63 0.021 0.622 0.739- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.941 0.621 0.518- 51 0.98
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.175 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.452 0.724 0.642- 74 1.04
74 0.459 0.683 0.639- 73 1.04 11 1.69 42 1.69
75 0.801 0.674 0.720- 42 1.61
76 0.378 0.680 0.393- 11 1.60
77 0.560 0.680 0.879- 42 1.60
78 0.130 0.668 0.542- 11 1.62
79 0.443 0.792 0.652- 80 1.64
80 0.575 0.784 0.536- 79 1.64
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)
0.848318530 0.307036370 0.063239390
0.848432930 0.385200430 0.444819700
0.098204840 0.306948420 0.193168700
0.098183720 0.383167910 0.318114970
0.854785110 0.540844920 0.435789520
0.102930830 0.537174380 0.307913980
0.850533290 0.458459140 0.064775670
0.844822850 0.229153400 0.442088110
0.099295990 0.458244340 0.193014020
0.094744980 0.228436450 0.314181710
0.336215080 0.656228450 0.525368160
0.848629410 0.307596370 0.564527260
0.849361700 0.383559310 0.938986180
0.098714050 0.307956290 0.693494450
0.099226610 0.385988660 0.812193720
0.850940810 0.537248940 0.949176200
0.100756350 0.541174690 0.823845230
0.850014040 0.463961990 0.562882530
0.844854410 0.228394860 0.942603460
0.098787190 0.464748450 0.693280990
0.094951740 0.229234630 0.814929000
0.348131630 0.306915330 0.063260940
0.348588060 0.384973360 0.444304840
0.598216620 0.306978300 0.193059430
0.598848890 0.383297400 0.317780280
0.354478770 0.538819380 0.432770770
0.606211140 0.537560630 0.307991110
0.349734280 0.457948180 0.066711550
0.344830080 0.229061790 0.442000610
0.601313810 0.458510390 0.192672090
0.594800090 0.228469370 0.314137750
0.348496720 0.307491530 0.564289800
0.348891380 0.383455690 0.939337960
0.598464940 0.307660600 0.693328380
0.599104140 0.385426780 0.812548050
0.349085390 0.536428520 0.951354910
0.598167870 0.538515410 0.825374730
0.348841750 0.463289500 0.563603120
0.344815970 0.228329590 0.942716950
0.599649190 0.463602550 0.692369850
0.594770670 0.229111740 0.814939930
0.599669960 0.657704150 0.743492930
0.356500180 0.592394070 0.519864690
0.111196170 0.589661870 0.212455060
0.333982360 0.177816480 0.541333990
0.083761370 0.176754100 0.216039430
0.362008700 0.588736960 0.046710380
0.119590210 0.597896340 0.748702420
0.333863980 0.176728260 0.041053860
0.084038960 0.178279510 0.714762760
0.848091090 0.594639400 0.522482560
0.613952500 0.589616230 0.211595270
0.833865110 0.177955050 0.541552930
0.583938650 0.176776930 0.216012050
0.861646990 0.589745060 0.044391730
0.593134080 0.593599900 0.744164140
0.833938180 0.176798700 0.040979080
0.583920790 0.178128850 0.714887200
0.011531440 0.593301190 0.152038280
0.933113310 0.174696650 0.601739580
0.182710860 0.173296580 0.155825720
0.261985750 0.593514640 0.106258960
0.020961080 0.621865190 0.738656540
0.932841880 0.173379390 0.101261560
0.183362850 0.174852450 0.654684700
0.940681440 0.621381310 0.518410080
0.512839040 0.593430930 0.152334140
0.433181440 0.174506720 0.601522890
0.682851530 0.173368030 0.155751850
0.761709120 0.593762040 0.104672060
0.432803920 0.173332140 0.101304730
0.683236220 0.174819560 0.654761350
0.451757740 0.723811220 0.642141850
0.458913150 0.682720710 0.638688880
0.800615760 0.673689560 0.719967370
0.377639930 0.680386680 0.392596040
0.560323310 0.679960650 0.878576450
0.129802320 0.668316130 0.541950770
0.442654990 0.792267080 0.652161840
0.575280390 0.783939150 0.535519200
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)
0.84831853 0.30703637 0.06323939
0.84843293 0.38520043 0.44481970
0.09820484 0.30694842 0.19316870
0.09818372 0.38316791 0.31811497
0.85478511 0.54084492 0.43578952
0.10293083 0.53717438 0.30791398
0.85053329 0.45845914 0.06477567
0.84482285 0.22915340 0.44208811
0.09929599 0.45824434 0.19301402
0.09474498 0.22843645 0.31418171
0.33621508 0.65622845 0.52536816
0.84862941 0.30759637 0.56452726
0.84936170 0.38355931 0.93898618
0.09871405 0.30795629 0.69349445
0.09922661 0.38598866 0.81219372
0.85094081 0.53724894 0.94917620
0.10075635 0.54117469 0.82384523
0.85001404 0.46396199 0.56288253
0.84485441 0.22839486 0.94260346
0.09878719 0.46474845 0.69328099
0.09495174 0.22923463 0.81492900
0.34813163 0.30691533 0.06326094
0.34858806 0.38497336 0.44430484
0.59821662 0.30697830 0.19305943
0.59884889 0.38329740 0.31778028
0.35447877 0.53881938 0.43277077
0.60621114 0.53756063 0.30799111
0.34973428 0.45794818 0.06671155
0.34483008 0.22906179 0.44200061
0.60131381 0.45851039 0.19267209
0.59480009 0.22846937 0.31413775
0.34849672 0.30749153 0.56428980
0.34889138 0.38345569 0.93933796
0.59846494 0.30766060 0.69332838
0.59910414 0.38542678 0.81254805
0.34908539 0.53642852 0.95135491
0.59816787 0.53851541 0.82537473
0.34884175 0.46328950 0.56360312
0.34481597 0.22832959 0.94271695
0.59964919 0.46360255 0.69236985
0.59477067 0.22911174 0.81493993
0.59966996 0.65770415 0.74349293
0.35650018 0.59239407 0.51986469
0.11119617 0.58966187 0.21245506
0.33398236 0.17781648 0.54133399
0.08376137 0.17675410 0.21603943
0.36200870 0.58873696 0.04671038
0.11959021 0.59789634 0.74870242
0.33386398 0.17672826 0.04105386
0.08403896 0.17827951 0.71476276
0.84809109 0.59463940 0.52248256
0.61395250 0.58961623 0.21159527
0.83386511 0.17795505 0.54155293
0.58393865 0.17677693 0.21601205
0.86164699 0.58974506 0.04439173
0.59313408 0.59359990 0.74416414
0.83393818 0.17679870 0.04097908
0.58392079 0.17812885 0.71488720
0.01153144 0.59330119 0.15203828
0.93311331 0.17469665 0.60173958
0.18271086 0.17329658 0.15582572
0.26198575 0.59351464 0.10625896
0.02096108 0.62186519 0.73865654
0.93284188 0.17337939 0.10126156
0.18336285 0.17485245 0.65468470
0.94068144 0.62138131 0.51841008
0.51283904 0.59343093 0.15233414
0.43318144 0.17450672 0.60152289
0.68285153 0.17336803 0.15575185
0.76170912 0.59376204 0.10467206
0.43280392 0.17333214 0.10130473
0.68323622 0.17481956 0.65476135
0.45175774 0.72381122 0.64214185
0.45891315 0.68272071 0.63868888
0.80061576 0.67368956 0.71996737
0.37763993 0.68038668 0.39259604
0.56032331 0.67996065 0.87857645
0.12980232 0.66831613 0.54195077
0.44265499 0.79226708 0.65216184
0.57528039 0.78393915 0.53551920
position of ions in cartesian coordinates (Angst):
6.50074973 7.77606451 0.68534171
6.50162639 9.75566313 4.82062674
0.75255351 7.77383707 2.09341943
0.75239166 9.70418712 3.44749464
6.55030378 13.69754661 4.72276433
0.78876924 13.60458578 3.33694386
6.51772165 11.61102787 0.70199078
6.47396198 5.80358484 4.79102379
0.76091510 11.60558780 2.09174312
0.72604026 5.78542722 3.40486888
2.57644978 16.61977297 5.69355135
6.50313203 7.79024719 6.11792869
6.50874364 9.71409980 10.17603737
0.75645564 7.79936259 7.51557966
0.76038344 9.77562600 8.80195451
6.52084452 13.60647410 10.28646927
0.77210599 13.70589843 8.92822496
6.51374259 11.75039415 6.10010433
6.47420383 5.78437390 10.21523877
0.75701612 11.77031219 7.51326634
0.72762468 5.80564209 8.83159745
2.66776749 7.77299903 0.68557525
2.67126516 9.74991231 4.81504707
4.58419378 7.77459382 2.09223524
4.58903893 9.70746661 3.44386752
2.71640626 13.64624738 4.69004935
4.64545659 13.61436803 3.33777974
2.68004876 11.59808720 0.72297041
2.64246739 5.80126471 4.79007553
4.60792786 11.61232584 2.08803753
4.55801257 5.78626096 3.40439247
2.67056522 7.78759199 6.11535528
2.67358953 9.71147550 10.17984970
4.58609668 7.79187389 7.51377992
4.59099494 9.76139572 8.80579448
2.67507625 13.58569598 10.31008051
4.58382020 13.63854898 8.94480055
2.67320921 11.73336253 6.10791355
2.64235926 5.78272086 10.21646869
4.59517171 11.74129090 7.50339208
4.55778712 5.80252975 8.83171591
4.59533087 16.65714684 8.05742619
2.73189653 15.00309070 5.63390881
0.85210737 14.93389445 2.30243072
2.55934022 4.50341574 5.86657720
0.64187175 4.47650969 2.34127547
2.77410887 14.91047000 0.50621253
0.91643174 15.14244229 8.11388279
2.55843307 4.47585526 0.44491135
0.64399895 4.51514253 7.74606987
6.49900683 15.05995637 5.66227935
4.70477940 14.93273856 2.29311296
6.38999172 4.50692519 5.86894991
4.47478027 4.47708788 2.34097875
6.60288705 14.93600134 0.48108472
4.54524577 15.03362979 8.06470027
6.39055167 4.47763924 0.44410094
4.47464341 4.51132688 7.74741846
0.08836658 15.02606460 1.64767837
7.15054061 4.42440230 6.52120828
1.40013159 4.38894384 1.68872384
2.00762300 15.03147048 1.15155598
0.16062685 15.74948217 8.00501297
7.14846061 4.39104111 1.09739785
1.40512786 4.42834812 7.09498831
7.20853594 15.73722733 5.61814482
3.92993685 15.02935042 1.65088468
3.31951269 4.41959209 6.51885995
5.23275956 4.39075340 1.68792329
5.83705316 15.03773618 1.13435833
3.31661972 4.38984444 1.09786570
5.23570748 4.42751514 7.09581899
3.46186474 18.33138772 6.95905819
3.51669736 17.29072125 6.92163745
6.13519863 17.06199653 7.80247358
2.89389255 17.23160914 4.25466536
4.29381356 17.22081941 9.52136142
0.99468816 16.92590797 5.87326140
3.39210945 20.06511452 7.06764742
4.40843116 19.85419970 5.80356081
--------------------------------------------------------------------------------------------------------
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 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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 2349
Maximum index for augmentation-charges 4213 (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 : 1696
total energy-change (2. order) : 0.2096815E+04 (-0.1159971E+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 = 22047.72655983
-Hartree energ DENC = -36230.50029230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79019083
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02466872
eigenvalues EBANDS = -530.31326435
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.81521562 eV
energy without entropy = 2096.79054690 energy(sigma->0) = 2096.80699272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2140
total energy-change (2. order) :-0.2236130E+04 (-0.2148438E+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 = 22047.72655983
-Hartree energ DENC = -36230.50029230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79019083
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00555071
eigenvalues EBANDS = -2766.42417153
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.31480957 eV
energy without entropy = -139.32036028 energy(sigma->0) = -139.31665981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3224334E+03 (-0.3187506E+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 = 22047.72655983
-Hartree energ DENC = -36230.50029230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79019083
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01726246
eigenvalues EBANDS = -3088.86926889
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.74819518 eV
energy without entropy = -461.76545764 energy(sigma->0) = -461.75394933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1372044E+02 (-0.1341874E+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 = 22047.72655983
-Hartree energ DENC = -36230.50029230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79019083
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01880095
eigenvalues EBANDS = -3102.55364866
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.46863837 eV
energy without entropy = -475.44983741 energy(sigma->0) = -475.46237138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.5493860E+00 (-0.5490012E+00)
number of electron 325.9999594 magnetization
augmentation part 12.3549237 magnetization
Broyden mixing:
rms(total) = 0.43428E+01 rms(broyden)= 0.43397E+01
rms(prec ) = 0.45490E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.72655983
-Hartree energ DENC = -36230.50029230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79019083
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02279890
eigenvalues EBANDS = -3103.09903675
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.01802440 eV
energy without entropy = -475.99522550 energy(sigma->0) = -476.01042477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1871023E+02 (-0.1980122E+02)
number of electron 325.9999689 magnetization
augmentation part 7.8821182 magnetization
Broyden mixing:
rms(total) = 0.41160E+01 rms(broyden)= 0.41141E+01
rms(prec ) = 0.45152E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5390
0.5390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.72655983
-Hartree energ DENC = -36616.80890776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.13817677
PAW double counting = 19964.82506716 -19296.46030411
entropy T*S EENTRO = 0.02088390
eigenvalues EBANDS = -2718.63114454
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.30779454 eV
energy without entropy = -457.32867844 energy(sigma->0) = -457.31475584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.5270600E+01 (-0.4210711E+01)
number of electron 325.9999631 magnetization
augmentation part 9.6060084 magnetization
Broyden mixing:
rms(total) = 0.21979E+01 rms(broyden)= 0.21953E+01
rms(prec ) = 0.23388E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7626
1.1621 0.3632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.72655983
-Hartree energ DENC = -36656.19990196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.54178161
PAW double counting = 23589.17550958 -22918.76969381
entropy T*S EENTRO = -0.02042062
eigenvalues EBANDS = -2674.37290354
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.03719469 eV
energy without entropy = -452.01677408 energy(sigma->0) = -452.03038782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.6669974E+01 (-0.9850000E+00)
number of electron 325.9999634 magnetization
augmentation part 9.1916536 magnetization
Broyden mixing:
rms(total) = 0.10772E+01 rms(broyden)= 0.10708E+01
rms(prec ) = 0.11040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9100
1.4456 0.9179 0.3666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.72655983
-Hartree energ DENC = -36700.87369846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.38930431
PAW double counting = 29108.56559545 -28439.10517220
entropy T*S EENTRO = -0.03974780
eigenvalues EBANDS = -2626.91193586
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36722053 eV
energy without entropy = -445.32747273 energy(sigma->0) = -445.35397126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.6232408E+00 (-0.4245504E+00)
number of electron 325.9999625 magnetization
augmentation part 9.0614312 magnetization
Broyden mixing:
rms(total) = 0.76436E+00 rms(broyden)= 0.76077E+00
rms(prec ) = 0.78486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9183
1.6339 0.3765 0.8313 0.8313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.72655983
-Hartree energ DENC = -36728.32340886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.67677774
PAW double counting = 32574.29521670 -31905.11197528
entropy T*S EENTRO = -0.02187307
eigenvalues EBANDS = -2601.86715098
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.74397971 eV
energy without entropy = -444.72210664 energy(sigma->0) = -444.73668869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.3204003E+00 (-0.2106813E+00)
number of electron 325.9999634 magnetization
augmentation part 9.2673265 magnetization
Broyden mixing:
rms(total) = 0.29182E+00 rms(broyden)= 0.28792E+00
rms(prec ) = 0.32195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0325
2.2098 0.9891 0.9891 0.3802 0.5940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.72655983
-Hartree energ DENC = -36744.88328244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.17813914
PAW double counting = 33823.92113579 -33154.65598658
entropy T*S EENTRO = -0.05197111
eigenvalues EBANDS = -2586.54004822
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42357937 eV
energy without entropy = -444.37160827 energy(sigma->0) = -444.40625567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.8036503E-01 (-0.9915316E-01)
number of electron 325.9999632 magnetization
augmentation part 8.9769321 magnetization
Broyden mixing:
rms(total) = 0.46340E+00 rms(broyden)= 0.46016E+00
rms(prec ) = 0.49549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0366
2.3127 1.4625 0.9724 0.3882 0.5417 0.5417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.72655983
-Hartree energ DENC = -36758.63185954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08832257
PAW double counting = 35176.60590793 -34507.35146522
entropy T*S EENTRO = 0.01570007
eigenvalues EBANDS = -2574.83898425
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50394441 eV
energy without entropy = -444.51964448 energy(sigma->0) = -444.50917776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1345221E+00 (-0.1277059E+00)
number of electron 325.9999633 magnetization
augmentation part 9.2048378 magnetization
Broyden mixing:
rms(total) = 0.16487E+00 rms(broyden)= 0.15837E+00
rms(prec ) = 0.18063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0428
2.3012 1.8319 0.8941 0.8941 0.6039 0.3872 0.3872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.72655983
-Hartree energ DENC = -36763.06826528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20794770
PAW double counting = 35144.50878055 -34475.04786500
entropy T*S EENTRO = -0.04061537
eigenvalues EBANDS = -2570.53783889
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36942227 eV
energy without entropy = -444.32880689 energy(sigma->0) = -444.35588381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.6340569E-02 (-0.3348526E-02)
number of electron 325.9999632 magnetization
augmentation part 9.1510280 magnetization
Broyden mixing:
rms(total) = 0.36327E-01 rms(broyden)= 0.35343E-01
rms(prec ) = 0.40709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1061
2.3038 2.3038 0.9591 0.9591 0.9285 0.6026 0.3959 0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.72655983
-Hartree energ DENC = -36761.94530010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26330964
PAW double counting = 35070.10097556 -34400.56230056
entropy T*S EENTRO = -0.01834645
eigenvalues EBANDS = -2571.82253497
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37576283 eV
energy without entropy = -444.35741639 energy(sigma->0) = -444.36964735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.7543396E-02 (-0.1572339E-02)
number of electron 325.9999632 magnetization
augmentation part 9.1720675 magnetization
Broyden mixing:
rms(total) = 0.54376E-01 rms(broyden)= 0.54351E-01
rms(prec ) = 0.61117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1307
2.3593 2.3593 0.9624 0.9624 1.0722 1.0722 0.6028 0.3928 0.3928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.72655983
-Hartree energ DENC = -36762.05105675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28457659
PAW double counting = 34960.17388476 -34290.60347822
entropy T*S EENTRO = -0.02137356
eigenvalues EBANDS = -2571.77429309
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38330623 eV
energy without entropy = -444.36193267 energy(sigma->0) = -444.37618171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2675062E-03 (-0.2157475E-03)
number of electron 325.9999632 magnetization
augmentation part 9.1484880 magnetization
Broyden mixing:
rms(total) = 0.13518E-01 rms(broyden)= 0.12621E-01
rms(prec ) = 0.15284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1443
2.5215 2.4751 1.4928 0.9478 0.9478 0.9989 0.6371 0.6371 0.3924 0.3924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.72655983
-Hartree energ DENC = -36762.95744475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36840596
PAW double counting = 34952.61454225 -34283.05137636
entropy T*S EENTRO = -0.01898980
eigenvalues EBANDS = -2570.94714506
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38357374 eV
energy without entropy = -444.36458393 energy(sigma->0) = -444.37724380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.3781092E-02 (-0.1277380E-03)
number of electron 325.9999632 magnetization
augmentation part 9.1399526 magnetization
Broyden mixing:
rms(total) = 0.13876E-01 rms(broyden)= 0.13629E-01
rms(prec ) = 0.15584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1932
2.6957 2.6957 1.4736 0.9407 0.9407 0.9715 0.9715 1.0408 0.6098 0.3928
0.3928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.72655983
-Hartree energ DENC = -36763.43594810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39669931
PAW double counting = 34937.79940450 -34268.23657011
entropy T*S EENTRO = -0.01981688
eigenvalues EBANDS = -2570.49955758
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38735483 eV
energy without entropy = -444.36753795 energy(sigma->0) = -444.38074920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2392186E-02 (-0.6812750E-04)
number of electron 325.9999632 magnetization
augmentation part 9.1463825 magnetization
Broyden mixing:
rms(total) = 0.49194E-02 rms(broyden)= 0.48735E-02
rms(prec ) = 0.64158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2559
3.1913 2.5841 2.0845 1.1256 1.1256 0.9950 0.9950 0.7894 0.7894 0.6059
0.3928 0.3928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.72655983
-Hartree energ DENC = -36763.71022781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38747792
PAW double counting = 34910.11201810 -34240.54265774
entropy T*S EENTRO = -0.01925767
eigenvalues EBANDS = -2570.22553385
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38974701 eV
energy without entropy = -444.37048935 energy(sigma->0) = -444.38332779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2330556E-02 (-0.4920814E-04)
number of electron 325.9999632 magnetization
augmentation part 9.1490389 magnetization
Broyden mixing:
rms(total) = 0.49730E-02 rms(broyden)= 0.49619E-02
rms(prec ) = 0.59575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
3.3858 2.4084 2.4084 0.9533 0.9533 1.0554 1.0554 0.9898 0.9898 0.3928
0.3928 0.6086 0.8395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.72655983
-Hartree energ DENC = -36764.18266061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39596683
PAW double counting = 34912.00088783 -34242.43358413
entropy T*S EENTRO = -0.01918731
eigenvalues EBANDS = -2569.76193420
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39207757 eV
energy without entropy = -444.37289026 energy(sigma->0) = -444.38568180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1275873E-02 (-0.1563289E-04)
number of electron 325.9999632 magnetization
augmentation part 9.1460141 magnetization
Broyden mixing:
rms(total) = 0.40375E-02 rms(broyden)= 0.39923E-02
rms(prec ) = 0.45270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3489
3.6780 2.7073 2.7073 1.5301 1.0709 1.0709 0.9965 0.9965 1.0485 0.8429
0.8429 0.6078 0.3928 0.3928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.72655983
-Hartree energ DENC = -36764.46382025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40650941
PAW double counting = 34923.74167777 -34254.17616897
entropy T*S EENTRO = -0.01944887
eigenvalues EBANDS = -2569.49053656
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39335344 eV
energy without entropy = -444.37390457 energy(sigma->0) = -444.38687049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1293956E-02 (-0.2600069E-04)
number of electron 325.9999632 magnetization
augmentation part 9.1465818 magnetization
Broyden mixing:
rms(total) = 0.22347E-02 rms(broyden)= 0.22260E-02
rms(prec ) = 0.24793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3462
4.0610 2.7520 2.7520 1.4617 0.9531 0.9531 1.2119 0.3928 0.3928 0.9639
0.9639 1.0950 0.6077 0.8158 0.8158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.72655983
-Hartree energ DENC = -36764.81530617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41155604
PAW double counting = 34933.96195309 -34264.39710053
entropy T*S EENTRO = -0.01929776
eigenvalues EBANDS = -2569.14488611
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39464740 eV
energy without entropy = -444.37534964 energy(sigma->0) = -444.38821481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.2929544E-03 (-0.3343276E-05)
number of electron 325.9999632 magnetization
augmentation part 9.1458351 magnetization
Broyden mixing:
rms(total) = 0.23215E-02 rms(broyden)= 0.23150E-02
rms(prec ) = 0.25047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4277
4.8140 2.9874 2.5704 1.8686 1.1416 1.1416 1.1926 1.1926 1.0314 1.0314
0.3928 0.3928 0.8291 0.8291 0.6081 0.8190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.72655983
-Hartree energ DENC = -36764.86854795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41048240
PAW double counting = 34933.11359804 -34263.54869235
entropy T*S EENTRO = -0.01939248
eigenvalues EBANDS = -2569.09082205
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39494035 eV
energy without entropy = -444.37554788 energy(sigma->0) = -444.38847620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2675108E-03 (-0.8927359E-05)
number of electron 325.9999632 magnetization
augmentation part 9.1465140 magnetization
Broyden mixing:
rms(total) = 0.13752E-02 rms(broyden)= 0.13735E-02
rms(prec ) = 0.14697E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4319
5.6156 2.9675 2.2522 2.2522 1.0539 1.0539 1.1960 1.1960 0.3928 0.3928
1.0116 1.0116 0.8642 0.8642 0.6079 0.8048 0.8048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.72655983
-Hartree energ DENC = -36764.89475666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40618213
PAW double counting = 34929.24851819 -34259.68193934
entropy T*S EENTRO = -0.01936479
eigenvalues EBANDS = -2569.06228143
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39520786 eV
energy without entropy = -444.37584307 energy(sigma->0) = -444.38875293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.3849250E-04 (-0.9994873E-06)
number of electron 325.9999632 magnetization
augmentation part 9.1467362 magnetization
Broyden mixing:
rms(total) = 0.81038E-03 rms(broyden)= 0.80984E-03
rms(prec ) = 0.88376E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4976
6.3318 3.0140 2.3882 2.3882 1.5362 1.1325 1.1325 0.3928 0.3928 1.0243
1.0243 1.0539 1.0539 0.6080 0.9710 0.8598 0.8598 0.7924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.72655983
-Hartree energ DENC = -36764.90651058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40556369
PAW double counting = 34928.11715008 -34258.55041919
entropy T*S EENTRO = -0.01935484
eigenvalues EBANDS = -2569.05010956
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39524636 eV
energy without entropy = -444.37589152 energy(sigma->0) = -444.38879474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.9063690E-04 (-0.2244080E-05)
number of electron 325.9999632 magnetization
augmentation part 9.1470083 magnetization
Broyden mixing:
rms(total) = 0.57783E-03 rms(broyden)= 0.57419E-03
rms(prec ) = 0.62389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
6.9526 3.0813 2.4260 2.3231 1.7846 1.0559 1.0559 0.3928 0.3928 1.0200
1.0200 1.0607 1.0607 0.6080 0.9480 0.8711 0.8711 0.8430 0.8430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.72655983
-Hartree energ DENC = -36764.95634348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40603312
PAW double counting = 34928.49877633 -34258.93235847
entropy T*S EENTRO = -0.01933121
eigenvalues EBANDS = -2569.00054731
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39533699 eV
energy without entropy = -444.37600578 energy(sigma->0) = -444.38889326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.2643048E-04 (-0.2354421E-06)
number of electron 325.9999632 magnetization
augmentation part 9.1468920 magnetization
Broyden mixing:
rms(total) = 0.35966E-03 rms(broyden)= 0.35940E-03
rms(prec ) = 0.39344E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5253
7.0965 2.9927 2.6147 2.5856 1.9227 1.0309 1.0309 1.1955 1.1955 1.0558
1.0558 0.3928 0.3928 1.0151 1.0151 0.6080 0.8627 0.8627 0.8115 0.7683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.72655983
-Hartree energ DENC = -36764.97120275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40638551
PAW double counting = 34928.74551119 -34259.17931991
entropy T*S EENTRO = -0.01934312
eigenvalues EBANDS = -2568.98582838
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39536342 eV
energy without entropy = -444.37602031 energy(sigma->0) = -444.38891572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.2853183E-04 (-0.2328704E-06)
number of electron 325.9999632 magnetization
augmentation part 9.1468682 magnetization
Broyden mixing:
rms(total) = 0.15599E-03 rms(broyden)= 0.15575E-03
rms(prec ) = 0.18008E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5066
7.1841 3.1429 2.7795 2.4452 1.9015 1.0615 1.0615 1.1763 1.1763 1.0547
1.0547 0.3928 0.3928 1.0167 1.0167 0.8863 0.8863 0.6080 0.8240 0.8240
0.7519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.72655983
-Hartree energ DENC = -36764.97988119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40621266
PAW double counting = 34928.32022277 -34258.75410406
entropy T*S EENTRO = -0.01934474
eigenvalues EBANDS = -2568.97693144
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39539196 eV
energy without entropy = -444.37604722 energy(sigma->0) = -444.38894371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1133307E-04 (-0.1404608E-06)
number of electron 325.9999632 magnetization
augmentation part 9.1469289 magnetization
Broyden mixing:
rms(total) = 0.23246E-03 rms(broyden)= 0.23236E-03
rms(prec ) = 0.25041E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5255
7.2570 3.2114 2.5969 2.5969 1.9791 1.0280 1.0280 1.3309 1.3309 1.0911
1.0911 1.2182 1.2182 0.3928 0.3928 0.9950 0.9950 0.6080 0.8370 0.8370
0.7623 0.7623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.72655983
-Hartree energ DENC = -36764.98226011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40599694
PAW double counting = 34928.34423024 -34258.77803598
entropy T*S EENTRO = -0.01934289
eigenvalues EBANDS = -2568.97442552
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39540329 eV
energy without entropy = -444.37606040 energy(sigma->0) = -444.38895566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1300743E-04 (-0.8577608E-07)
number of electron 325.9999632 magnetization
augmentation part 9.1469587 magnetization
Broyden mixing:
rms(total) = 0.29109E-03 rms(broyden)= 0.29085E-03
rms(prec ) = 0.31434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5723
7.4626 3.9442 3.0141 2.4283 2.1118 2.1118 1.0487 1.0487 1.1273 1.1273
0.3928 0.3928 1.0725 1.0725 1.0458 1.0458 0.9619 0.9619 0.6080 0.8351
0.8351 0.7564 0.7564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.72655983
-Hartree energ DENC = -36764.99223319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40609945
PAW double counting = 34928.61216245 -34259.04605635
entropy T*S EENTRO = -0.01933815
eigenvalues EBANDS = -2568.96448455
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39541630 eV
energy without entropy = -444.37607815 energy(sigma->0) = -444.38897025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.6869031E-05 (-0.4360339E-07)
number of electron 325.9999632 magnetization
augmentation part 9.1469587 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.72655983
-Hartree energ DENC = -36764.99999499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40632021
PAW double counting = 34928.90405392 -34259.33798370
entropy T*S EENTRO = -0.01934542
eigenvalues EBANDS = -2568.95690722
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39542317 eV
energy without entropy = -444.37607774 energy(sigma->0) = -444.38897469
--------------------------------------------------------------------------------------------------------
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 -89.5890 2 -89.6315 3 -89.5874 4 -89.6004 5 -89.7215
6 -89.7405 7 -89.4622 8 -89.9343 9 -89.4621 10 -89.9268
11 -90.5391 12 -89.5628 13 -89.6050 14 -89.5697 15 -89.6461
16 -89.7233 17 -89.7277 18 -89.5719 19 -89.9261 20 -89.5827
21 -89.9355 22 -89.5853 23 -89.6399 24 -89.5878 25 -89.6015
26 -89.8638 27 -89.7116 28 -89.4378 29 -89.9348 30 -89.4556
31 -89.9265 32 -89.5664 33 -89.6039 34 -89.5665 35 -89.6446
36 -89.6717 37 -89.8449 38 -89.5963 39 -89.9236 40 -89.6039
41 -89.9325 42 -90.4802 43 -76.5726 44 -76.5889 45 -76.7274
46 -76.7327 47 -76.5137 48 -76.3385 49 -76.7311 50 -76.7304
51 -76.2915 52 -76.5349 53 -76.7258 54 -76.7313 55 -76.5659
56 -76.5354 57 -76.7326 58 -76.7253 59 -39.7978 60 -40.0370
61 -40.0683 62 -39.7429 63 -40.2702 64 -40.0662 65 -40.0382
66 -40.1291 67 -39.7129 68 -40.0410 69 -40.0671 70 -39.7325
71 -40.0664 72 -40.0345 73 -38.5555 74 -68.3822 75 -80.8190
76 -80.5652 77 -80.5781 78 -81.0274 79 -79.9391 80 -79.6726
E-fermi : -0.5585 XC(G=0): -5.5581 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2960 2.00000
2 -25.1498 2.00000
3 -24.6259 2.00000
4 -24.5802 2.00000
5 -24.0772 2.00000
6 -21.4679 2.00000
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31 -10.4235 2.00000
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34 -10.0911 2.00000
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120 -3.9722 2.00000
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131 -3.3121 2.00000
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133 -3.2412 2.00000
134 -3.2137 2.00000
135 -3.2027 2.00000
136 -2.9511 2.00000
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138 -2.5321 2.00000
139 -2.4234 2.00000
140 -2.3968 2.00000
141 -2.3125 2.00000
142 -2.2827 2.00000
143 -2.2192 2.00000
144 -2.1268 2.00000
145 -2.0867 2.00000
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148 -2.0479 2.00000
149 -2.0035 2.00000
150 -1.9968 2.00000
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154 -1.8422 2.00000
155 -1.7175 2.00000
156 -1.6992 2.00000
157 -1.5600 2.00000
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160 -1.2017 2.00005
161 -1.0010 2.00759
162 -0.7412 2.02724
163 -0.4862 0.42990
164 -0.4269 0.11126
165 0.5484 -0.00000
166 0.8765 -0.00000
167 0.8816 -0.00000
168 0.9463 -0.00000
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170 0.9541 -0.00000
171 1.1214 -0.00000
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173 1.1831 -0.00000
174 1.2412 -0.00000
175 1.2905 -0.00000
176 1.4576 -0.00000
177 1.4708 -0.00000
178 1.6171 -0.00000
179 1.7743 -0.00000
180 1.8097 -0.00000
181 1.9388 -0.00000
182 1.9419 -0.00000
183 2.3110 -0.00000
184 2.3208 -0.00000
185 2.3918 -0.00000
186 2.4695 -0.00000
187 2.4717 -0.00000
188 2.5118 -0.00000
189 2.6388 -0.00000
190 2.6842 -0.00000
191 2.7024 -0.00000
192 2.7258 -0.00000
193 2.7550 -0.00000
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195 2.7845 -0.00000
196 3.0559 -0.00000
197 3.0613 -0.00000
198 3.1419 -0.00000
199 3.2235 -0.00000
200 3.4019 -0.00000
201 3.4259 -0.00000
202 3.4298 -0.00000
203 3.4471 -0.00000
204 3.4520 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2946 2.00000
2 -25.1499 2.00000
3 -24.6253 2.00000
4 -24.5797 2.00000
5 -24.0771 2.00000
6 -21.3104 2.00000
7 -21.3090 2.00000
8 -21.2772 2.00000
9 -21.2759 2.00000
10 -21.1974 2.00000
11 -21.1688 2.00000
12 -20.9143 2.00000
13 -20.7037 2.00000
14 -20.6481 2.00000
15 -20.6167 2.00000
16 -20.6157 2.00000
17 -20.5854 2.00000
18 -20.5767 2.00000
19 -20.5751 2.00000
20 -20.5438 2.00000
21 -20.3879 2.00000
22 -20.3524 2.00000
23 -16.4343 2.00000
24 -11.5916 2.00000
25 -11.5813 2.00000
26 -10.9945 2.00000
27 -10.9509 2.00000
28 -10.7848 2.00000
29 -10.6957 2.00000
30 -10.5899 2.00000
31 -10.5734 2.00000
32 -10.5448 2.00000
33 -10.4074 2.00000
34 -10.3445 2.00000
35 -10.2719 2.00000
36 -10.1334 2.00000
37 -10.0672 2.00000
38 -10.0391 2.00000
39 -10.0023 2.00000
40 -9.5996 2.00000
41 -9.5612 2.00000
42 -9.4387 2.00000
43 -9.3768 2.00000
44 -9.3114 2.00000
45 -9.2468 2.00000
46 -9.1471 2.00000
47 -9.1436 2.00000
48 -9.1113 2.00000
49 -9.0794 2.00000
50 -8.5788 2.00000
51 -8.4609 2.00000
52 -8.4158 2.00000
53 -8.2125 2.00000
54 -8.2096 2.00000
55 -8.1262 2.00000
56 -8.0533 2.00000
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62 -7.2788 2.00000
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65 -7.1437 2.00000
66 -7.1214 2.00000
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69 -6.8701 2.00000
70 -6.6303 2.00000
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72 -6.4745 2.00000
73 -6.4165 2.00000
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95 -5.0909 2.00000
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100 -4.8412 2.00000
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128 -3.6365 2.00000
129 -3.5884 2.00000
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136 -3.0964 2.00000
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140 -2.8441 2.00000
141 -2.8353 2.00000
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143 -2.6711 2.00000
144 -2.6310 2.00000
145 -2.5284 2.00000
146 -2.4701 2.00000
147 -2.3988 2.00000
148 -2.2798 2.00000
149 -2.1027 2.00000
150 -2.0849 2.00000
151 -2.0812 2.00000
152 -1.9800 2.00000
153 -1.9681 2.00000
154 -1.9351 2.00000
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160 -1.6187 2.00000
161 -1.6073 2.00000
162 -1.4694 2.00000
163 -1.4534 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -25.1492 2.00000
3 -24.6256 2.00000
4 -24.5800 2.00000
5 -24.0769 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28005.41217-33459.50975 27501.75859 91.66522 -99.06784 -147.84194
Hartree 32440.05920-27190.34998 31515.28980 80.80494 -100.90184 -93.02564
E(xc) -1327.95134 -1329.53668 -1327.36011 0.09044 0.00595 -0.20308
Local -64695.62457 56371.96210-63243.70219 -185.83295 204.36531 217.50186
n-local 896.82994 907.48981 909.47737 -2.48679 1.59553 0.20268
augment -25.90807 -17.44711 -26.36132 1.31068 -0.86602 5.18672
Kinetic 4559.44436 4555.41518 4506.54957 14.14638 -5.73620 16.80869
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1816491 -17.4197670 -19.7916438 -0.3020924 -0.6051003 -1.3707075
in kB -2.4236441 -13.2696329 -15.0764270 -0.2301211 -0.4609395 -1.0441463
external PRESSURE = -10.2565680 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.836E+00 0.466E+01 0.102E-03 0.931E-04 -.239E-04
-.363E+02 -.117E+03 0.222E+02 0.419E+02 0.122E+03 -.224E+02 -.565E+01 -.570E+01 0.185E+00 -.408E-04 -.113E-03 0.119E-04
0.380E+02 -.821E+02 0.294E+02 -.432E+02 0.830E+02 -.338E+02 0.516E+01 -.897E+00 0.440E+01 0.601E-04 -.605E-04 0.370E-04
-.412E+02 0.108E+03 -.308E+02 0.465E+02 -.109E+03 0.355E+02 -.527E+01 0.817E+00 -.467E+01 0.931E-04 0.983E-04 0.819E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.840E+00 0.471E+01 0.989E-04 0.302E-04 -.110E-03
0.351E+02 -.847E+02 -.334E+02 -.401E+02 0.856E+02 0.378E+02 0.507E+01 -.925E+00 -.444E+01 0.127E-04 -.644E-04 -.801E-05
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.529E+01 0.837E+00 -.471E+01 0.679E-04 0.211E-04 0.138E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.815E+00 0.466E+01 0.908E-04 0.904E-04 -.245E-04
0.125E+02 -.141E+03 -.130E+02 -.129E+02 0.147E+03 0.132E+02 0.336E+00 -.667E+01 -.227E+00 -.212E-04 -.120E-03 0.373E-04
0.174E+02 -.483E+03 -.222E+02 -.179E+02 0.480E+03 0.229E+02 0.483E+00 0.317E+01 -.662E+00 -.416E-04 -.350E-03 0.112E-03
-.207E+03 -.754E+03 -.508E+02 0.248E+03 0.768E+03 0.429E+02 -.412E+02 -.141E+02 0.787E+01 0.357E-03 -.424E-03 -.861E-04
-.429E+02 -.766E+03 0.329E+03 0.528E+02 0.785E+03 -.371E+03 -.991E+01 -.196E+02 0.428E+02 0.292E-04 -.352E-03 -.358E-03
0.480E+02 -.785E+03 -.323E+03 -.574E+02 0.803E+03 0.367E+03 0.936E+01 -.176E+02 -.434E+02 -.391E-04 -.283E-03 0.202E-03
0.196E+03 -.744E+03 0.529E+02 -.236E+03 0.756E+03 -.473E+02 0.401E+02 -.122E+02 -.571E+01 -.376E-03 -.406E-03 0.152E-03
0.157E+03 -.753E+03 -.201E+03 -.166E+03 0.762E+03 0.212E+03 0.924E+01 -.864E+01 -.115E+02 -.449E-03 0.301E-03 0.796E-03
-.189E+03 -.687E+03 0.250E+03 0.199E+03 0.688E+03 -.263E+03 -.103E+02 -.137E+00 0.128E+02 0.438E-03 0.113E-03 -.309E-03
-----------------------------------------------------------------------------------------------
-.701E+02 0.207E+01 0.601E+01 -.199E-12 -.409E-11 -.114E-12 0.701E+02 -.207E+01 -.602E+01 0.315E-02 0.295E-02 0.509E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50075 7.77606 0.68534 -0.000188 -0.002829 0.008920
6.50163 9.75566 4.82063 -0.003518 -0.009172 0.004082
0.75255 7.77384 2.09342 -0.002139 -0.004296 -0.007328
0.75239 9.70419 3.44749 -0.005796 -0.020280 0.000252
6.55030 13.69755 4.72276 -0.014878 -0.031723 -0.024138
0.78877 13.60459 3.33694 0.007397 0.006788 0.020908
6.51772 11.61103 0.70199 -0.008000 -0.008625 0.000046
6.47396 5.80358 4.79102 0.000586 -0.000193 -0.000604
0.76092 11.60559 2.09174 0.014392 -0.002516 0.013985
0.72604 5.78543 3.40487 0.000134 0.003596 -0.001907
2.57645 16.61977 5.69355 0.029534 0.011641 0.030676
6.50313 7.79025 6.11793 0.000156 -0.003590 -0.003193
6.50874 9.71410 10.17604 -0.002047 -0.023916 -0.000202
0.75646 7.79936 7.51558 -0.001620 -0.009491 -0.006640
0.76038 9.77563 8.80195 0.005913 -0.007432 -0.000326
6.52084 13.60647 10.28647 0.007880 -0.009023 -0.009831
0.77211 13.70590 8.92822 0.004905 -0.008376 -0.003226
6.51374 11.75039 6.10010 -0.002867 -0.005581 0.011054
6.47420 5.78437 10.21524 0.002743 0.008564 0.004651
0.75702 11.77031 7.51327 0.000845 0.013087 0.007736
0.72762 5.80564 8.83160 -0.000810 -0.002485 0.003078
2.66777 7.77300 0.68558 0.006535 0.000166 0.009513
2.67127 9.74991 4.81505 0.001312 0.001850 0.000964
4.58419 7.77459 2.09224 0.003789 0.000633 -0.003664
4.58904 9.70747 3.44387 0.008302 -0.015415 -0.007216
2.71641 13.64625 4.69005 0.006825 -0.035369 -0.011809
4.64546 13.61437 3.33778 -0.023648 0.004387 0.021583
2.68005 11.59809 0.72297 0.006951 0.001902 -0.017564
2.64247 5.80126 4.79008 0.004608 -0.004948 -0.002697
4.60793 11.61233 2.08804 -0.015009 0.010868 0.029905
4.55801 5.78626 3.40439 0.004305 0.006482 -0.003466
2.67057 7.78759 6.11536 0.001382 -0.010227 0.003055
2.67359 9.71148 10.17985 0.001044 -0.013286 0.004232
4.58610 7.79187 7.51378 0.003658 -0.007775 -0.001714
4.59099 9.76140 8.80579 -0.003666 -0.007898 0.006464
2.67508 13.58570 10.31008 0.000043 0.004036 -0.004619
4.58382 13.63855 8.94480 -0.010169 -0.018702 0.013214
2.67321 11.73336 6.10791 0.006895 0.016290 0.002307
2.64236 5.78272 10.21647 0.001414 0.002804 0.004945
4.59517 11.74129 7.50339 0.000892 0.007657 0.007209
4.55779 5.80253 8.83172 0.002627 -0.005806 0.002573
4.59533 16.65715 8.05743 -0.048452 0.017549 -0.079247
2.73190 15.00309 5.63391 0.031154 -0.011948 -0.003542
0.85211 14.93389 2.30243 -0.000830 -0.005670 0.004866
2.55934 4.50342 5.86658 -0.000574 -0.001839 0.001633
0.64187 4.47651 2.34128 0.000332 0.001934 0.001022
2.77411 14.91047 0.50621 0.013578 -0.007067 0.004099
0.91643 15.14244 8.11388 0.030770 -0.062855 0.025046
2.55843 4.47586 0.44491 -0.000374 -0.001855 -0.001045
0.64400 4.51514 7.74607 -0.000961 0.001127 0.000567
6.49901 15.05996 5.66228 0.027083 0.054089 -0.003295
4.70478 14.93274 2.29311 0.004873 -0.010895 0.004228
6.38999 4.50693 5.86895 0.000254 0.000759 0.000526
4.47478 4.47709 2.34098 0.000740 0.003316 0.001865
6.60289 14.93600 0.48108 -0.001919 -0.002949 -0.002038
4.54525 15.03363 8.06470 -0.020706 -0.029902 -0.018971
6.39055 4.47764 0.44410 0.001239 0.004699 -0.002656
4.47464 4.51133 7.74742 -0.000408 -0.004830 0.000599
0.08837 15.02606 1.64768 -0.006794 0.005280 0.004801
7.15054 4.42440 6.52121 0.003244 0.000355 0.001146
1.40013 4.38894 1.68872 0.002642 0.002061 0.000943
2.00762 15.03147 1.15156 -0.003460 -0.010939 -0.002689
0.16063 15.74948 8.00501 -0.105267 0.037928 0.005303
7.14846 4.39104 1.09740 0.001093 0.002138 -0.001403
1.40513 4.42835 7.09499 0.002846 0.002307 0.000345
7.20854 15.73723 5.61814 -0.063045 -0.041563 -0.008879
3.92994 15.02935 1.65088 -0.001064 0.002855 0.005979
3.31951 4.41959 6.51886 0.002993 0.002158 0.001933
5.23276 4.39075 1.68792 0.001463 0.000913 0.000643
5.83705 15.03774 1.13436 -0.002063 0.006513 0.003077
3.31662 4.38984 1.09787 0.001665 0.000760 -0.000285
5.23571 4.42752 7.09582 0.002759 -0.000660 -0.000598
3.46186 18.33139 6.95906 -0.004241 0.017800 -0.005242
3.51670 17.29072 6.92164 -0.017307 -0.013592 0.037644
6.13520 17.06200 7.80247 -0.001901 0.002707 0.016102
2.89389 17.23161 4.25467 0.041179 -0.005536 -0.012190
4.29381 17.22082 9.52136 0.000416 -0.002624 -0.000406
0.99469 16.92591 5.87326 0.025987 0.034105 -0.029123
3.39211 20.06511 7.06765 0.021871 0.039591 -0.031148
4.40843 19.85420 5.80356 0.020469 0.141979 -0.020816
-----------------------------------------------------------------------------------
total drift: 0.037788 0.009596 -0.005282
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3954231661 eV
energy without entropy= -444.3760777439 energy(sigma->0) = -444.38897469
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.705
2 0.723 0.925 0.061 1.710
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.704 0.926 0.164 1.795
6 0.709 0.929 0.151 1.789
7 0.725 0.941 0.060 1.726
8 0.706 0.915 0.148 1.769
9 0.725 0.942 0.060 1.727
10 0.706 0.917 0.148 1.771
11 0.628 0.955 0.484 2.066
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.717
14 0.725 0.925 0.057 1.707
15 0.724 0.923 0.060 1.707
16 0.709 0.930 0.151 1.790
17 0.705 0.924 0.163 1.792
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.148 1.771
20 0.726 0.917 0.055 1.698
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.926 0.061 1.710
24 0.724 0.925 0.057 1.705
25 0.723 0.931 0.062 1.716
26 0.704 0.919 0.165 1.789
27 0.710 0.927 0.151 1.787
28 0.725 0.943 0.060 1.728
29 0.706 0.915 0.148 1.770
30 0.725 0.940 0.059 1.724
31 0.706 0.917 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.931 0.062 1.716
34 0.725 0.927 0.057 1.709
35 0.723 0.925 0.061 1.709
36 0.709 0.932 0.152 1.793
37 0.704 0.921 0.167 1.792
38 0.724 0.922 0.056 1.702
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.628 0.956 0.487 2.071
43 1.236 2.977 0.005 4.218
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.936 0.009 4.192
48 1.245 2.942 0.010 4.197
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.196
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.190
56 1.235 2.979 0.005 4.220
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.137 0.006 0.000 0.143
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 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.004 0.000 0.149
74 0.959 2.264 0.008 3.232
75 1.472 3.753 0.005 5.231
76 1.474 3.750 0.006 5.230
77 1.474 3.750 0.006 5.230
78 1.471 3.756 0.005 5.232
79 1.503 3.557 0.004 5.064
80 1.505 3.545 0.004 5.054
--------------------------------------------------
tot 61.82 110.41 5.01 177.25
total amount of memory used by VASP MPI-rank0 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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): 769.017
User time (sec): 767.137
System time (sec): 1.880
Elapsed time (sec): 769.335
Maximum memory used (kb): 1592596.
Average memory used (kb): N/A
Minor page faults: 177055
Major page faults: 0
Voluntary context switches: 9324