iterations/neb0_image02_iter12_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 10:40:00
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 3 2.36 2 2.36 23 2.36
5 0.855 0.541 0.435- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.68 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.346 0.658 0.524- 78 1.61 76 1.61 43 1.64 74 1.69
12 0.848 0.307 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.68 17 2.34 7 2.35 37 2.37
17 0.098 0.540 0.824- 48 1.70 16 2.34 36 2.36 20 2.38
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.38
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.354 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.37 32 2.39
30 0.600 0.458 0.194- 25 2.34 27 2.36 7 2.36 28 2.37
31 0.594 0.228 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 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 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.537 0.950- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.598 0.539 0.824- 56 1.65 36 2.35 16 2.37 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.601 0.659 0.740- 77 1.60 75 1.62 56 1.64 74 1.68
43 0.358 0.593 0.520- 11 1.64 26 1.66
44 0.112 0.590 0.212- 59 1.01 6 1.68
45 0.333 0.178 0.541- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.115 0.597 0.747- 63 0.96 17 1.70
49 0.333 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.847 0.595 0.521- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.592 0.595 0.742- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.027 0.624 0.734- 48 0.96
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.521- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.457 0.727 0.640- 74 1.03
74 0.468 0.686 0.635- 73 1.03 42 1.68 11 1.69
75 0.806 0.673 0.721- 42 1.62
76 0.377 0.680 0.386- 11 1.61
77 0.559 0.681 0.875- 42 1.60
78 0.141 0.669 0.545- 11 1.61
79 0.426 0.793 0.666- 80 1.71
80 0.572 0.778 0.552- 79 1.71
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)
0.848040460 0.306848700 0.063227980
0.848378300 0.385077060 0.444677640
0.097880730 0.306829720 0.193132350
0.098258690 0.383016580 0.317972540
0.854775580 0.540849460 0.435151600
0.103284890 0.537171480 0.307939040
0.848824250 0.458095620 0.065316340
0.844383620 0.229016850 0.442054460
0.099066170 0.458185970 0.192988980
0.094401960 0.228358000 0.314152560
0.345892080 0.657725150 0.523821910
0.848039300 0.307464520 0.564296630
0.849137110 0.383283490 0.939004780
0.098038490 0.307712800 0.693447210
0.099165520 0.385735620 0.812090030
0.849864030 0.536699880 0.949393860
0.098059670 0.539527020 0.824441670
0.849955150 0.463938970 0.562408390
0.844406470 0.228271590 0.942784210
0.099059570 0.464287310 0.692666870
0.094415970 0.229106760 0.814975180
0.347853130 0.306817690 0.063276660
0.348705090 0.384745070 0.444262560
0.597959950 0.306793320 0.192930180
0.598783900 0.382988710 0.317678600
0.354470190 0.538887270 0.433160600
0.605555490 0.537662910 0.308080140
0.349510260 0.457992030 0.066009410
0.344500670 0.228872650 0.441995620
0.599873930 0.458466760 0.193745110
0.594462000 0.228309940 0.313947780
0.347972180 0.307272210 0.564317290
0.348880910 0.383275920 0.939240040
0.598029630 0.307586020 0.693354420
0.599026530 0.385426200 0.812429790
0.348424610 0.536540960 0.950476590
0.597581880 0.539392670 0.823665360
0.349524480 0.463177660 0.563162710
0.344288350 0.228249230 0.942857910
0.599870160 0.463784450 0.692400280
0.594344310 0.229039430 0.815037420
0.601440610 0.659216330 0.740362530
0.357710570 0.592913460 0.520202850
0.111806820 0.589507170 0.212265700
0.333497340 0.177689090 0.541420510
0.083338140 0.176704630 0.216038790
0.361050800 0.588721720 0.046122650
0.114765180 0.597399920 0.746776460
0.333358610 0.176645930 0.041103380
0.083569890 0.178177480 0.714831460
0.846627510 0.595248780 0.520569420
0.614379320 0.589077640 0.209906030
0.833467470 0.177912430 0.541690070
0.583578280 0.176634660 0.215877070
0.862128270 0.589232700 0.044238300
0.591983900 0.594680880 0.742495850
0.833581420 0.176683190 0.041075110
0.583451490 0.178102170 0.714933420
0.011944930 0.593284610 0.152013960
0.932730980 0.174638020 0.601887120
0.182335760 0.173202670 0.155875360
0.261449590 0.593305910 0.106281030
0.026688110 0.623758160 0.733778950
0.932449300 0.173290130 0.101409360
0.182917220 0.174759610 0.654776990
0.942040710 0.621058220 0.521268270
0.512822830 0.593242210 0.150978050
0.432634100 0.174402190 0.601683230
0.682479220 0.173183370 0.155594050
0.762260480 0.593253780 0.104788880
0.432386900 0.173181310 0.101261810
0.682777010 0.174776740 0.654811290
0.456645710 0.726644130 0.640390180
0.468021930 0.686321120 0.634664040
0.805675540 0.673231770 0.721327880
0.376871850 0.680437620 0.386359790
0.558972290 0.680850740 0.875447330
0.141239440 0.669332900 0.544719450
0.426074060 0.792825930 0.665520510
0.571943420 0.778421370 0.551531530
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)
0.84804046 0.30684870 0.06322798
0.84837830 0.38507706 0.44467764
0.09788073 0.30682972 0.19313235
0.09825869 0.38301658 0.31797254
0.85477558 0.54084946 0.43515160
0.10328489 0.53717148 0.30793904
0.84882425 0.45809562 0.06531634
0.84438362 0.22901685 0.44205446
0.09906617 0.45818597 0.19298898
0.09440196 0.22835800 0.31415256
0.34589208 0.65772515 0.52382191
0.84803930 0.30746452 0.56429663
0.84913711 0.38328349 0.93900478
0.09803849 0.30771280 0.69344721
0.09916552 0.38573562 0.81209003
0.84986403 0.53669988 0.94939386
0.09805967 0.53952702 0.82444167
0.84995515 0.46393897 0.56240839
0.84440647 0.22827159 0.94278421
0.09905957 0.46428731 0.69266687
0.09441597 0.22910676 0.81497518
0.34785313 0.30681769 0.06327666
0.34870509 0.38474507 0.44426256
0.59795995 0.30679332 0.19293018
0.59878390 0.38298871 0.31767860
0.35447019 0.53888727 0.43316060
0.60555549 0.53766291 0.30808014
0.34951026 0.45799203 0.06600941
0.34450067 0.22887265 0.44199562
0.59987393 0.45846676 0.19374511
0.59446200 0.22830994 0.31394778
0.34797218 0.30727221 0.56431729
0.34888091 0.38327592 0.93924004
0.59802963 0.30758602 0.69335442
0.59902653 0.38542620 0.81242979
0.34842461 0.53654096 0.95047659
0.59758188 0.53939267 0.82366536
0.34952448 0.46317766 0.56316271
0.34428835 0.22824923 0.94285791
0.59987016 0.46378445 0.69240028
0.59434431 0.22903943 0.81503742
0.60144061 0.65921633 0.74036253
0.35771057 0.59291346 0.52020285
0.11180682 0.58950717 0.21226570
0.33349734 0.17768909 0.54142051
0.08333814 0.17670463 0.21603879
0.36105080 0.58872172 0.04612265
0.11476518 0.59739992 0.74677646
0.33335861 0.17664593 0.04110338
0.08356989 0.17817748 0.71483146
0.84662751 0.59524878 0.52056942
0.61437932 0.58907764 0.20990603
0.83346747 0.17791243 0.54169007
0.58357828 0.17663466 0.21587707
0.86212827 0.58923270 0.04423830
0.59198390 0.59468088 0.74249585
0.83358142 0.17668319 0.04107511
0.58345149 0.17810217 0.71493342
0.01194493 0.59328461 0.15201396
0.93273098 0.17463802 0.60188712
0.18233576 0.17320267 0.15587536
0.26144959 0.59330591 0.10628103
0.02668811 0.62375816 0.73377895
0.93244930 0.17329013 0.10140936
0.18291722 0.17475961 0.65477699
0.94204071 0.62105822 0.52126827
0.51282283 0.59324221 0.15097805
0.43263410 0.17440219 0.60168323
0.68247922 0.17318337 0.15559405
0.76226048 0.59325378 0.10478888
0.43238690 0.17318131 0.10126181
0.68277701 0.17477674 0.65481129
0.45664571 0.72664413 0.64039018
0.46802193 0.68632112 0.63466404
0.80567554 0.67323177 0.72132788
0.37687185 0.68043762 0.38635979
0.55897229 0.68085074 0.87544733
0.14123944 0.66933290 0.54471945
0.42607406 0.79282593 0.66552051
0.57194342 0.77842137 0.55153153
position of ions in cartesian coordinates (Angst):
6.49861885 7.77131155 0.68521806
6.50120775 9.75253864 4.81908720
0.75006982 7.77083085 2.09302549
0.75296617 9.70035451 3.44595109
6.55023075 13.69766159 4.71585103
0.79148244 13.60451234 3.33721544
6.50462511 11.60182129 0.70785016
6.47059612 5.80012655 4.79065912
0.75915397 11.60410951 2.09147175
0.72341166 5.78344038 3.40455297
2.65060560 16.65767869 5.67679423
6.49860996 7.78690793 6.11542930
6.50702259 9.70711432 10.17623894
0.75127875 7.79319592 7.51506771
0.75991530 9.76921746 8.80083080
6.51259305 13.59256850 10.28882810
0.75144106 13.66416921 8.93468873
6.51329131 11.74981114 6.09496595
6.47077122 5.78125194 10.21719761
0.75910339 11.75863327 7.50661096
0.72351902 5.80240363 8.83209792
2.66563332 7.77052618 0.68574562
2.67216198 9.74413059 4.81458887
4.58222689 7.76990898 2.09083452
4.58854090 9.69964867 3.44276558
2.71634051 13.64796678 4.69427404
4.64043228 13.61695839 3.33874458
2.67833207 11.59919775 0.71536114
2.63994308 5.79647451 4.79002145
4.59689391 11.61122086 2.09966613
4.55542175 5.78222320 3.40233372
2.66654561 7.78203744 6.11565319
2.67350930 9.70692261 10.17878852
4.58276086 7.78998506 7.51406212
4.59040020 9.76138103 8.80451287
2.67001263 13.58854366 10.30056193
4.57932970 13.66076664 8.92627566
2.67844104 11.73053005 6.10314071
2.63831605 5.78068565 10.21799631
4.59686502 11.74589774 7.50372186
4.55451988 5.80069841 8.83277243
4.60889954 16.69544462 8.02350123
2.74117187 15.01624487 5.63757354
0.85678684 14.92997649 2.30037858
2.55562347 4.50018943 5.86751484
0.63862850 4.47525680 2.34126854
2.76676839 14.91008403 0.49984315
0.87945705 15.12986985 8.09301066
2.55456036 4.47377015 0.44544802
0.64040442 4.51255849 7.74681439
6.48779127 15.07538965 5.64154615
4.70805017 14.91909813 2.27480622
6.38694457 4.50584578 5.87043613
4.47201872 4.47348473 2.33951594
6.60657515 14.92302521 0.47942196
4.53643182 15.06100690 8.04662058
6.38781778 4.47471381 0.44514165
4.47104711 4.51065118 7.74791936
0.09153519 15.02564469 1.64741481
7.14761077 4.42291742 6.52280721
1.39725716 4.38656546 1.68926180
2.00351435 15.02618414 1.15179516
0.20451366 15.79742391 7.95215326
7.14545223 4.38878049 1.09899960
1.40171295 4.42599683 7.09598848
7.21895216 15.72904469 5.64911977
3.92981263 15.02457086 1.63618838
3.31531837 4.41694474 6.52059760
5.22990651 4.38607667 1.68621317
5.84127828 15.02486388 1.13562434
3.31342405 4.38602449 1.09740056
5.23218851 4.42643067 7.09636020
3.49932174 18.40313457 6.94007488
3.58649885 17.38190595 6.87801921
6.17397223 17.05040245 7.81721778
2.88800667 17.23289925 4.18708150
4.28346056 17.24336201 9.48745033
1.08233195 16.95165889 5.90326631
3.26504813 20.07926807 7.21241880
4.38285962 19.71445530 5.97709059
--------------------------------------------------------------------------------------------------------
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 810243. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9228. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2368
Maximum index for augmentation-charges 4215 (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) : 0.2087948E+04 (-0.1160645E+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 = 22006.09913286
-Hartree energ DENC = -36191.72526117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63706859
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01544936
eigenvalues EBANDS = -536.16602459
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2087.94771793 eV
energy without entropy = 2087.93226857 energy(sigma->0) = 2087.94256815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229469E+04 (-0.2141632E+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 = 22006.09913286
-Hartree energ DENC = -36191.72526117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63706859
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00654675
eigenvalues EBANDS = -2765.62567775
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.52083784 eV
energy without entropy = -141.52738459 energy(sigma->0) = -141.52302009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3214659E+03 (-0.3162939E+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 = 22006.09913286
-Hartree energ DENC = -36191.72526117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63706859
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02974605
eigenvalues EBANDS = -3087.05529806
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.98675095 eV
energy without entropy = -462.95700489 energy(sigma->0) = -462.97683560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1328194E+02 (-0.1322851E+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 = 22006.09913286
-Hartree energ DENC = -36191.72526117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63706859
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03048966
eigenvalues EBANDS = -3100.33649533
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.26869183 eV
energy without entropy = -476.23820217 energy(sigma->0) = -476.25852861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2172
total energy-change (2. order) :-0.4659813E+00 (-0.4656911E+00)
number of electron 325.9999672 magnetization
augmentation part 12.3506045 magnetization
Broyden mixing:
rms(total) = 0.43234E+01 rms(broyden)= 0.43203E+01
rms(prec ) = 0.45291E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22006.09913286
-Hartree energ DENC = -36191.72526117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63706859
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03046664
eigenvalues EBANDS = -3100.80249962
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.73467310 eV
energy without entropy = -476.70420646 energy(sigma->0) = -476.72451755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.2170178E+02 (-0.1494650E+02)
number of electron 325.9999693 magnetization
augmentation part 7.8925202 magnetization
Broyden mixing:
rms(total) = 0.40659E+01 rms(broyden)= 0.40641E+01
rms(prec ) = 0.44633E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5443
0.5443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22006.09913286
-Hartree energ DENC = -36578.70386376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.90796753
PAW double counting = 19919.33465753 -19250.91581491
entropy T*S EENTRO = 0.01898910
eigenvalues EBANDS = -2712.65583873
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -455.03289618 eV
energy without entropy = -455.05188528 energy(sigma->0) = -455.03922588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.2126695E+01 (-0.4211945E+01)
number of electron 325.9999725 magnetization
augmentation part 9.6135336 magnetization
Broyden mixing:
rms(total) = 0.21923E+01 rms(broyden)= 0.21898E+01
rms(prec ) = 0.23331E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7610
1.1566 0.3654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22006.09913286
-Hartree energ DENC = -36617.95031561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.34267959
PAW double counting = 23562.50895364 -22892.07057007
entropy T*S EENTRO = -0.02104822
eigenvalues EBANDS = -2671.69690755
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.90620117 eV
energy without entropy = -452.88515295 energy(sigma->0) = -452.89918509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.6956768E+01 (-0.9572948E+00)
number of electron 325.9999720 magnetization
augmentation part 9.6611302 magnetization
Broyden mixing:
rms(total) = 0.13136E+01 rms(broyden)= 0.13135E+01
rms(prec ) = 0.14557E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1186
0.4074 0.9456 2.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22006.09913286
-Hartree energ DENC = -36663.19249740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.16146294
PAW double counting = 29008.32267214 -28338.83728176
entropy T*S EENTRO = -0.01856704
eigenvalues EBANDS = -2623.36622862
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94943267 eV
energy without entropy = -445.93086563 energy(sigma->0) = -445.94324366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.2072302E+01 (-0.2859395E+01)
number of electron 325.9999715 magnetization
augmentation part 8.1590822 magnetization
Broyden mixing:
rms(total) = 0.20117E+01 rms(broyden)= 0.20068E+01
rms(prec ) = 0.22571E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9121
1.9112 1.0018 0.3677 0.3677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22006.09913286
-Hartree energ DENC = -36687.51168824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.74324679
PAW double counting = 34824.58294645 -34156.34016210
entropy T*S EENTRO = -0.07376870
eigenvalues EBANDS = -2606.40331583
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.02173457 eV
energy without entropy = -447.94796587 energy(sigma->0) = -447.99714500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2340650E+01 (-0.2172390E+01)
number of electron 325.9999728 magnetization
augmentation part 8.8490862 magnetization
Broyden mixing:
rms(total) = 0.10229E+01 rms(broyden)= 0.10190E+01
rms(prec ) = 0.10633E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7627
1.9283 0.9902 0.3706 0.2621 0.2621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22006.09913286
-Hartree energ DENC = -36694.38937398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.89460813
PAW double counting = 34570.32500685 -33901.48707118
entropy T*S EENTRO = 0.00319623
eigenvalues EBANDS = -2597.00845780
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68108468 eV
energy without entropy = -445.68428091 energy(sigma->0) = -445.68215009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1303433E+00 (-0.2840965E-01)
number of electron 325.9999727 magnetization
augmentation part 8.8928758 magnetization
Broyden mixing:
rms(total) = 0.98041E+00 rms(broyden)= 0.98027E+00
rms(prec ) = 0.10243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8017
1.9111 0.9347 0.5876 0.5876 0.3945 0.3945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22006.09913286
-Hartree energ DENC = -36693.88811734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.04845800
PAW double counting = 34596.66102782 -33927.79900183
entropy T*S EENTRO = 0.00336301
eigenvalues EBANDS = -2597.55747816
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55074142 eV
energy without entropy = -445.55410443 energy(sigma->0) = -445.55186242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1764978E+00 (-0.9713996E-02)
number of electron 325.9999727 magnetization
augmentation part 8.8456388 magnetization
Broyden mixing:
rms(total) = 0.89325E+00 rms(broyden)= 0.89324E+00
rms(prec ) = 0.93878E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1822
2.3150 2.3150 1.1082 1.1082 0.4804 0.4804 0.4684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22006.09913286
-Hartree energ DENC = -36697.11140274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.44400733
PAW double counting = 34363.06375723 -33694.27191431
entropy T*S EENTRO = 0.00409671
eigenvalues EBANDS = -2594.48379486
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37424358 eV
energy without entropy = -445.37834029 energy(sigma->0) = -445.37560915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2595547E+00 (-0.1332842E+00)
number of electron 325.9999740 magnetization
augmentation part 8.5274289 magnetization
Broyden mixing:
rms(total) = 0.12396E+01 rms(broyden)= 0.12372E+01
rms(prec ) = 0.13815E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1072
2.5567 2.5567 0.9820 0.9820 0.4982 0.4982 0.4427 0.3407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22006.09913286
-Hartree energ DENC = -36691.34972061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21224468
PAW double counting = 33363.29233278 -32694.40418163
entropy T*S EENTRO = -0.07775051
eigenvalues EBANDS = -2602.28773007
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63379829 eV
energy without entropy = -445.55604778 energy(sigma->0) = -445.60788146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.5967437E+00 (-0.1807114E+00)
number of electron 325.9999725 magnetization
augmentation part 8.7759900 magnetization
Broyden mixing:
rms(total) = 0.63844E+00 rms(broyden)= 0.63516E+00
rms(prec ) = 0.68992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0084
2.2566 2.2566 1.0252 0.8806 0.8806 0.5328 0.4912 0.4912 0.2603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22006.09913286
-Hartree energ DENC = -36693.95212722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.36407463
PAW double counting = 33383.05654845 -32714.04376947
entropy T*S EENTRO = 0.03736396
eigenvalues EBANDS = -2599.48015204
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.03705462 eV
energy without entropy = -445.07441858 energy(sigma->0) = -445.04950927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.4316988E+00 (-0.5086862E-01)
number of electron 325.9999725 magnetization
augmentation part 8.8373612 magnetization
Broyden mixing:
rms(total) = 0.45050E+00 rms(broyden)= 0.45033E+00
rms(prec ) = 0.50577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9715
2.1973 2.1973 0.9215 0.9215 1.0627 0.7556 0.4600 0.4600 0.4383 0.3014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22006.09913286
-Hartree energ DENC = -36694.89765831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63668764
PAW double counting = 33773.01297061 -33103.76964880
entropy T*S EENTRO = 0.01572684
eigenvalues EBANDS = -2597.58444087
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.60535583 eV
energy without entropy = -444.62108266 energy(sigma->0) = -444.61059811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1450758E+00 (-0.1148257E-01)
number of electron 325.9999725 magnetization
augmentation part 8.9019491 magnetization
Broyden mixing:
rms(total) = 0.39171E+00 rms(broyden)= 0.39170E+00
rms(prec ) = 0.44383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9326
2.5122 1.3917 1.3917 0.8241 0.8241 0.7577 0.7577 0.5088 0.5088 0.5022
0.2796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22006.09913286
-Hartree energ DENC = -36696.00940253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48232917
PAW double counting = 33826.22535365 -33156.91774483
entropy T*S EENTRO = 0.01069747
eigenvalues EBANDS = -2596.23252005
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.46028006 eV
energy without entropy = -444.47097753 energy(sigma->0) = -444.46384589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.9666573E-01 (-0.1213260E-02)
number of electron 325.9999725 magnetization
augmentation part 8.9377487 magnetization
Broyden mixing:
rms(total) = 0.32575E+00 rms(broyden)= 0.32566E+00
rms(prec ) = 0.36685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0328
2.4901 1.6025 1.6025 1.2141 1.0665 1.0665 0.8032 0.8032 0.4927 0.4927
0.4758 0.2837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22006.09913286
-Hartree energ DENC = -36701.09459546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56820461
PAW double counting = 34169.96037780 -33500.67249211
entropy T*S EENTRO = -0.01070148
eigenvalues EBANDS = -2591.09541478
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36361434 eV
energy without entropy = -444.35291286 energy(sigma->0) = -444.36004718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.1641825E+00 (-0.7990294E-01)
number of electron 325.9999724 magnetization
augmentation part 9.1370787 magnetization
Broyden mixing:
rms(total) = 0.23814E+00 rms(broyden)= 0.23421E+00
rms(prec ) = 0.24166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9666
2.4569 1.5508 1.5508 1.3270 0.9007 0.9007 0.7810 0.6798 0.6798 0.4912
0.4912 0.4723 0.2836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22006.09913286
-Hartree energ DENC = -36711.25891965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41903406
PAW double counting = 34736.17905256 -34066.80809577
entropy T*S EENTRO = -0.03742062
eigenvalues EBANDS = -2580.67408945
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19943181 eV
energy without entropy = -444.16201119 energy(sigma->0) = -444.18695827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.2634589E-01 (-0.4438216E-02)
number of electron 325.9999725 magnetization
augmentation part 9.1182778 magnetization
Broyden mixing:
rms(total) = 0.14381E+00 rms(broyden)= 0.14377E+00
rms(prec ) = 0.14659E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9421
2.4360 1.6245 1.6245 1.3727 0.7917 0.7917 0.8280 0.8280 0.8278 0.4905
0.4905 0.4733 0.2837 0.3264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22006.09913286
-Hartree energ DENC = -36708.73775878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32075912
PAW double counting = 34636.95444759 -33967.53037495
entropy T*S EENTRO = -0.02087389
eigenvalues EBANDS = -2583.14029207
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17308592 eV
energy without entropy = -444.15221203 energy(sigma->0) = -444.16612796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.2661756E-04 (-0.7139864E-03)
number of electron 325.9999725 magnetization
augmentation part 9.1249180 magnetization
Broyden mixing:
rms(total) = 0.11172E+00 rms(broyden)= 0.11171E+00
rms(prec ) = 0.11410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0272
2.4398 1.8943 1.8943 1.5212 0.9535 0.9535 1.0413 1.0413 0.7543 0.7543
0.4912 0.4912 0.4763 0.2837 0.4180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22006.09913286
-Hartree energ DENC = -36708.41587130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24594452
PAW double counting = 34634.74503695 -33965.28621605
entropy T*S EENTRO = -0.02058166
eigenvalues EBANDS = -2583.42237883
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17305930 eV
energy without entropy = -444.15247764 energy(sigma->0) = -444.16619875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1554017E-02 (-0.1284619E-02)
number of electron 325.9999725 magnetization
augmentation part 9.1243401 magnetization
Broyden mixing:
rms(total) = 0.43153E-01 rms(broyden)= 0.42927E-01
rms(prec ) = 0.50590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0658
1.9849 1.9849 2.3428 2.1288 0.9653 0.9653 1.1558 1.1558 0.7729 0.7729
0.6409 0.4921 0.4921 0.2837 0.4814 0.4331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22006.09913286
-Hartree energ DENC = -36708.32339357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12736030
PAW double counting = 34625.39210423 -33955.83862723
entropy T*S EENTRO = -0.01866515
eigenvalues EBANDS = -2583.49439897
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17461332 eV
energy without entropy = -444.15594817 energy(sigma->0) = -444.16839160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1114984E-02 (-0.9870538E-03)
number of electron 325.9999725 magnetization
augmentation part 9.1560998 magnetization
Broyden mixing:
rms(total) = 0.29400E-01 rms(broyden)= 0.28950E-01
rms(prec ) = 0.30555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0514
2.4875 1.8947 1.8947 1.7823 0.9623 0.9623 1.2770 1.2770 0.9274 0.9274
0.6605 0.6605 0.4923 0.4923 0.4786 0.2837 0.4139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22006.09913286
-Hartree energ DENC = -36711.60209844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08071183
PAW double counting = 34757.62072370 -34088.02983522
entropy T*S EENTRO = -0.02377424
eigenvalues EBANDS = -2580.20023303
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17349833 eV
energy without entropy = -444.14972409 energy(sigma->0) = -444.16557359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5806443E-02 (-0.5745686E-03)
number of electron 325.9999725 magnetization
augmentation part 9.1853350 magnetization
Broyden mixing:
rms(total) = 0.57704E-01 rms(broyden)= 0.57453E-01
rms(prec ) = 0.64837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9990
2.4943 1.9027 1.9027 1.6554 1.3426 1.3426 0.9589 0.9589 0.8900 0.8900
0.6368 0.6368 0.4928 0.4928 0.4793 0.2837 0.4066 0.2150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22006.09913286
-Hartree energ DENC = -36712.43945458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07684279
PAW double counting = 34764.69137996 -34095.09416063
entropy T*S EENTRO = -0.03070266
eigenvalues EBANDS = -2579.36421673
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17930478 eV
energy without entropy = -444.14860212 energy(sigma->0) = -444.16907056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.5870687E-03 (-0.5198835E-04)
number of electron 325.9999725 magnetization
augmentation part 9.1815406 magnetization
Broyden mixing:
rms(total) = 0.46856E-01 rms(broyden)= 0.46854E-01
rms(prec ) = 0.52530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0007
2.5100 1.9410 1.9410 1.5199 1.5199 0.9394 0.9394 1.0988 0.9511 0.9511
0.7002 0.7002 0.4923 0.4923 0.5608 0.5608 0.2837 0.4805 0.4312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22006.09913286
-Hartree energ DENC = -36712.40648002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08124038
PAW double counting = 34764.77660292 -34095.18145745
entropy T*S EENTRO = -0.02841500
eigenvalues EBANDS = -2579.40121560
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17871771 eV
energy without entropy = -444.15030270 energy(sigma->0) = -444.16924604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.8014769E-03 (-0.5192623E-04)
number of electron 325.9999725 magnetization
augmentation part 9.1544692 magnetization
Broyden mixing:
rms(total) = 0.36708E-01 rms(broyden)= 0.36226E-01
rms(prec ) = 0.37366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0308
2.5307 1.9506 1.9506 2.1210 1.3197 1.3197 0.9728 0.9728 0.9760 0.9760
0.9006 0.7604 0.7604 0.2837 0.4750 0.4750 0.4918 0.4918 0.4774 0.4098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22006.09913286
-Hartree energ DENC = -36712.38054135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10434406
PAW double counting = 34753.49009395 -34083.89980569
entropy T*S EENTRO = -0.02033191
eigenvalues EBANDS = -2579.45268236
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17791623 eV
energy without entropy = -444.15758432 energy(sigma->0) = -444.17113893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.5432622E-04 (-0.1013573E-03)
number of electron 325.9999725 magnetization
augmentation part 9.1457351 magnetization
Broyden mixing:
rms(total) = 0.32169E-01 rms(broyden)= 0.32098E-01
rms(prec ) = 0.34114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0632
1.9854 1.9854 2.4415 2.1031 2.1031 0.9646 0.9646 1.2550 1.2550 0.9641
0.9641 0.6423 0.6423 0.7174 0.5901 0.5901 0.4911 0.4911 0.2837 0.4774
0.4159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22006.09913286
-Hartree energ DENC = -36712.97767159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14208126
PAW double counting = 34746.94872033 -34077.36830502
entropy T*S EENTRO = -0.01953359
eigenvalues EBANDS = -2578.88426902
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17797056 eV
energy without entropy = -444.15843697 energy(sigma->0) = -444.17145936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.8665046E-03 (-0.1479347E-03)
number of electron 325.9999725 magnetization
augmentation part 9.1510352 magnetization
Broyden mixing:
rms(total) = 0.66067E-02 rms(broyden)= 0.61666E-02
rms(prec ) = 0.67865E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0764
2.6759 2.6759 1.9766 1.9766 1.5066 1.5066 0.9667 0.9667 1.1256 1.0651
1.0651 0.7280 0.7280 0.7756 0.7756 0.2837 0.5054 0.5054 0.4903 0.4903
0.4773 0.4144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22006.09913286
-Hartree energ DENC = -36714.60533363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19241139
PAW double counting = 34765.16285398 -34095.60106034
entropy T*S EENTRO = -0.02217737
eigenvalues EBANDS = -2577.28653814
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17883706 eV
energy without entropy = -444.15665969 energy(sigma->0) = -444.17144460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.6416391E-03 (-0.2641041E-04)
number of electron 325.9999725 magnetization
augmentation part 9.1465580 magnetization
Broyden mixing:
rms(total) = 0.59917E-02 rms(broyden)= 0.59599E-02
rms(prec ) = 0.66981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0965
2.7963 2.6017 1.9836 1.9836 1.7554 1.7554 0.9631 0.9631 1.1343 1.0515
1.0515 0.9081 0.9081 0.6950 0.6950 0.7175 0.5496 0.5496 0.4906 0.4906
0.2837 0.4775 0.4152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22006.09913286
-Hartree energ DENC = -36714.69444857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19735030
PAW double counting = 34750.75080962 -34081.18789233
entropy T*S EENTRO = -0.02088543
eigenvalues EBANDS = -2577.20541936
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17947870 eV
energy without entropy = -444.15859328 energy(sigma->0) = -444.17251689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.2779809E-03 (-0.6856180E-05)
number of electron 325.9999725 magnetization
augmentation part 9.1497639 magnetization
Broyden mixing:
rms(total) = 0.28018E-02 rms(broyden)= 0.27209E-02
rms(prec ) = 0.30131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1522
3.6883 2.5516 1.9877 1.9877 1.8516 1.8516 1.2935 1.2935 0.9641 0.9641
1.0530 1.0530 0.8621 0.8621 0.6913 0.6913 0.7795 0.2837 0.5348 0.5348
0.4905 0.4905 0.4774 0.4152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22006.09913286
-Hartree energ DENC = -36714.91055233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19188363
PAW double counting = 34744.57204243 -34075.00539551
entropy T*S EENTRO = -0.02185119
eigenvalues EBANDS = -2576.98689077
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17975668 eV
energy without entropy = -444.15790549 energy(sigma->0) = -444.17247295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.4382861E-03 (-0.6114970E-05)
number of electron 325.9999725 magnetization
augmentation part 9.1471511 magnetization
Broyden mixing:
rms(total) = 0.36561E-02 rms(broyden)= 0.36270E-02
rms(prec ) = 0.40978E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1566
4.0308 2.5161 1.9909 1.9909 1.6165 1.6165 1.5401 1.5401 0.9647 0.9647
1.0741 1.0741 0.9668 0.8253 0.8253 0.7114 0.7114 0.7217 0.2837 0.5380
0.5380 0.4906 0.4906 0.4774 0.4152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22006.09913286
-Hartree energ DENC = -36715.21030837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19616994
PAW double counting = 34733.39268504 -34063.82775683
entropy T*S EENTRO = -0.02115855
eigenvalues EBANDS = -2576.69083326
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18019497 eV
energy without entropy = -444.15903642 energy(sigma->0) = -444.17314212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.9004469E-04 (-0.2360750E-05)
number of electron 325.9999725 magnetization
augmentation part 9.1473576 magnetization
Broyden mixing:
rms(total) = 0.23667E-02 rms(broyden)= 0.23643E-02
rms(prec ) = 0.26358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2055
4.5680 2.5665 1.9923 1.9923 1.9376 1.9376 1.5847 1.5847 0.9645 0.9645
1.1560 1.1560 0.8719 0.8719 0.8871 0.8871 0.7067 0.7067 0.7737 0.2837
0.5375 0.5375 0.4905 0.4905 0.4774 0.4152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22006.09913286
-Hartree energ DENC = -36715.39332882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20052048
PAW double counting = 34734.60775390 -34065.04511903
entropy T*S EENTRO = -0.02135990
eigenvalues EBANDS = -2576.50975871
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18028501 eV
energy without entropy = -444.15892512 energy(sigma->0) = -444.17316505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.1134995E-03 (-0.2704739E-05)
number of electron 325.9999725 magnetization
augmentation part 9.1498117 magnetization
Broyden mixing:
rms(total) = 0.45900E-02 rms(broyden)= 0.45493E-02
rms(prec ) = 0.49012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2147
5.3327 2.4863 1.9930 1.9930 1.8647 1.8647 1.5418 1.5418 0.9648 0.9648
1.1435 1.1435 1.0312 1.0312 0.7036 0.7036 0.8281 0.8281 0.8609 0.7446
0.2837 0.5374 0.5374 0.4905 0.4905 0.4774 0.4152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22006.09913286
-Hartree energ DENC = -36715.56871037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19924829
PAW double counting = 34733.64185161 -34064.07899233
entropy T*S EENTRO = -0.02210017
eigenvalues EBANDS = -2576.33270261
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18039851 eV
energy without entropy = -444.15829835 energy(sigma->0) = -444.17303179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.7726248E-05 (-0.1057600E-05)
number of electron 325.9999725 magnetization
augmentation part 9.1498117 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22006.09913286
-Hartree energ DENC = -36715.55975303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19580981
PAW double counting = 34732.50588353 -34062.94173726
entropy T*S EENTRO = -0.02181877
eigenvalues EBANDS = -2576.33979758
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18040624 eV
energy without entropy = -444.15858747 energy(sigma->0) = -444.17313332
--------------------------------------------------------------------------------------------------------
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 -89.6867 2 -89.7291 3 -89.6868 4 -89.6964 5 -89.8157
6 -89.8294 7 -89.5502 8 -90.0303 9 -89.5592 10 -90.0224
11 -90.5004 12 -89.6609 13 -89.7009 14 -89.6653 15 -89.7423
16 -89.7991 17 -89.8244 18 -89.6721 19 -90.0196 20 -89.6844
21 -90.0288 22 -89.6852 23 -89.7372 24 -89.6874 25 -89.6928
26 -89.9495 27 -89.8079 28 -89.5325 29 -90.0322 30 -89.5421
31 -90.0244 32 -89.6638 33 -89.7004 34 -89.6659 35 -89.7450
36 -89.7712 37 -89.9416 38 -89.7019 39 -90.0191 40 -89.7030
41 -90.0294 42 -90.4148 43 -76.5054 44 -76.6533 45 -76.8168
46 -76.8214 47 -76.5680 48 -76.1424 49 -76.8202 50 -76.8182
51 -76.3302 52 -76.6152 53 -76.8146 54 -76.8192 55 -76.5976
56 -76.4964 57 -76.8206 58 -76.8148 59 -39.8524 60 -40.1220
61 -40.1556 62 -39.7747 63 -40.2899 64 -40.1519 65 -40.1268
66 -40.1730 67 -39.7667 68 -40.1284 69 -40.1511 70 -39.7514
71 -40.1542 72 -40.1219 73 -38.5214 74 -68.3025 75 -80.6912
76 -80.4185 77 -80.4622 78 -80.8420 79 -79.4688 80 -79.3036
E-fermi : -0.7001 XC(G=0): -5.5664 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1373 2.00000
2 -25.0151 2.00000
3 -24.4622 2.00000
4 -24.4199 2.00000
5 -23.3810 2.00000
6 -21.5585 2.00000
7 -21.5153 2.00000
8 -21.4165 2.00000
9 -21.0267 2.00000
10 -21.0264 2.00000
11 -21.0228 2.00000
12 -21.0210 2.00000
13 -20.8555 2.00000
14 -20.7991 2.00000
15 -20.7841 2.00000
16 -20.6191 2.00000
17 -20.5860 2.00000
18 -20.5566 2.00000
19 -20.5251 2.00000
20 -20.4709 2.00000
21 -20.3595 2.00000
22 -20.2556 2.00000
23 -16.4104 2.00000
24 -12.2095 2.00000
25 -11.5328 2.00000
26 -11.2139 2.00000
27 -11.1324 2.00000
28 -10.7964 2.00000
29 -10.7868 2.00000
30 -10.5784 2.00000
31 -10.4707 2.00000
32 -10.2840 2.00000
33 -10.2772 2.00000
34 -10.1642 2.00000
35 -10.1483 2.00000
36 -10.0618 2.00000
37 -10.0516 2.00000
38 -9.9235 2.00000
39 -9.8854 2.00000
40 -9.8768 2.00000
41 -9.5747 2.00000
42 -9.5458 2.00000
43 -9.4806 2.00000
44 -9.4592 2.00000
45 -9.3293 2.00000
46 -9.1920 2.00000
47 -9.1151 2.00000
48 -9.0039 2.00000
49 -8.9252 2.00000
50 -8.7271 2.00000
51 -8.6945 2.00000
52 -8.5616 2.00000
53 -8.5229 2.00000
54 -8.3158 2.00000
55 -8.2060 2.00000
56 -7.9858 2.00000
57 -7.9576 2.00000
58 -7.8284 2.00000
59 -7.6627 2.00000
60 -7.6400 2.00000
61 -7.5434 2.00000
62 -7.5037 2.00000
63 -7.4675 2.00000
64 -7.4329 2.00000
65 -7.1028 2.00000
66 -6.9918 2.00000
67 -6.9463 2.00000
68 -6.9046 2.00000
69 -6.8508 2.00000
70 -6.8108 2.00000
71 -6.7482 2.00000
72 -6.7328 2.00000
73 -6.6711 2.00000
74 -6.6550 2.00000
75 -6.5831 2.00000
76 -6.4991 2.00000
77 -6.3835 2.00000
78 -6.2190 2.00000
79 -6.1416 2.00000
80 -6.0903 2.00000
81 -5.9055 2.00000
82 -5.7970 2.00000
83 -5.7222 2.00000
84 -5.6589 2.00000
85 -5.6437 2.00000
86 -5.5688 2.00000
87 -5.5505 2.00000
88 -5.5126 2.00000
89 -5.4783 2.00000
90 -5.4116 2.00000
91 -5.4023 2.00000
92 -5.2278 2.00000
93 -5.1983 2.00000
94 -5.0591 2.00000
95 -5.0134 2.00000
96 -4.9303 2.00000
97 -4.8561 2.00000
98 -4.8446 2.00000
99 -4.8419 2.00000
100 -4.7986 2.00000
101 -4.7359 2.00000
102 -4.6722 2.00000
103 -4.6262 2.00000
104 -4.5771 2.00000
105 -4.5531 2.00000
106 -4.5122 2.00000
107 -4.4837 2.00000
108 -4.4756 2.00000
109 -4.4062 2.00000
110 -4.3714 2.00000
111 -4.3522 2.00000
112 -4.3307 2.00000
113 -4.3057 2.00000
114 -4.2467 2.00000
115 -4.2264 2.00000
116 -4.2166 2.00000
117 -4.0421 2.00000
118 -4.0357 2.00000
119 -3.9654 2.00000
120 -3.9540 2.00000
121 -3.9254 2.00000
122 -3.8585 2.00000
123 -3.8163 2.00000
124 -3.7385 2.00000
125 -3.6175 2.00000
126 -3.5964 2.00000
127 -3.5615 2.00000
128 -3.5421 2.00000
129 -3.5125 2.00000
130 -3.4416 2.00000
131 -3.3785 2.00000
132 -3.3338 2.00000
133 -3.3178 2.00000
134 -3.2871 2.00000
135 -3.2435 2.00000
136 -3.0423 2.00000
137 -2.9979 2.00000
138 -2.5594 2.00000
139 -2.4989 2.00000
140 -2.4716 2.00000
141 -2.3917 2.00000
142 -2.3056 2.00000
143 -2.1786 2.00000
144 -2.1730 2.00000
145 -2.1616 2.00000
146 -2.1406 2.00000
147 -2.0934 2.00000
148 -2.0881 2.00000
149 -2.0837 2.00000
150 -2.0706 2.00000
151 -2.0073 2.00000
152 -1.9872 2.00000
153 -1.9198 2.00000
154 -1.8087 2.00000
155 -1.7981 2.00000
156 -1.7920 2.00000
157 -1.6457 2.00000
158 -1.6031 2.00000
159 -1.5031 2.00000
160 -1.2929 2.00023
161 -1.0786 2.02226
162 -0.8301 1.88232
163 -0.6386 0.50593
164 -0.5129 -0.03421
165 0.4576 -0.00000
166 0.7816 -0.00000
167 0.7887 -0.00000
168 0.8546 -0.00000
169 0.8576 -0.00000
170 0.8626 -0.00000
171 1.0334 -0.00000
172 1.0616 -0.00000
173 1.0997 -0.00000
174 1.1474 -0.00000
175 1.2053 -0.00000
176 1.3612 -0.00000
177 1.3771 -0.00000
178 1.5238 -0.00000
179 1.6924 -0.00000
180 1.7313 -0.00000
181 1.8428 -0.00000
182 1.8502 -0.00000
183 2.2228 -0.00000
184 2.2295 -0.00000
185 2.2968 -0.00000
186 2.3729 -0.00000
187 2.3925 -0.00000
188 2.4259 -0.00000
189 2.5477 -0.00000
190 2.5931 -0.00000
191 2.6125 -0.00000
192 2.6362 -0.00000
193 2.6724 -0.00000
194 2.6903 -0.00000
195 2.6999 -0.00000
196 2.9599 -0.00000
197 2.9672 -0.00000
198 3.0401 -0.00000
199 3.1355 -0.00000
200 3.3154 -0.00000
201 3.3296 -0.00000
202 3.3389 -0.00000
203 3.3423 -0.00000
204 3.3690 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1358 2.00000
2 -25.0154 2.00000
3 -24.4618 2.00000
4 -24.4193 2.00000
5 -23.3805 2.00000
6 -21.4013 2.00000
7 -21.3993 2.00000
8 -21.3682 2.00000
9 -21.3663 2.00000
10 -21.2533 2.00000
11 -21.2325 2.00000
12 -20.7834 2.00000
13 -20.7071 2.00000
14 -20.7048 2.00000
15 -20.6670 2.00000
16 -20.6646 2.00000
17 -20.6090 2.00000
18 -20.5698 2.00000
19 -20.4752 2.00000
20 -20.4471 2.00000
21 -20.3990 2.00000
22 -20.3439 2.00000
23 -16.4099 2.00000
24 -11.6820 2.00000
25 -11.6753 2.00000
26 -11.0671 2.00000
27 -11.0392 2.00000
28 -10.8343 2.00000
29 -10.7892 2.00000
30 -10.6751 2.00000
31 -10.6636 2.00000
32 -10.5924 2.00000
33 -10.4831 2.00000
34 -10.4166 2.00000
35 -10.3572 2.00000
36 -10.1995 2.00000
37 -10.1509 2.00000
38 -10.1276 2.00000
39 -10.0883 2.00000
40 -9.6187 2.00000
41 -9.6044 2.00000
42 -9.5184 2.00000
43 -9.4457 2.00000
44 -9.3953 2.00000
45 -9.3185 2.00000
46 -9.2388 2.00000
47 -9.2360 2.00000
48 -9.1544 2.00000
49 -9.1195 2.00000
50 -8.5846 2.00000
51 -8.5400 2.00000
52 -8.4935 2.00000
53 -8.3036 2.00000
54 -8.2971 2.00000
55 -8.2103 2.00000
56 -8.1302 2.00000
57 -7.9205 2.00000
58 -7.8479 2.00000
59 -7.6528 2.00000
60 -7.4226 2.00000
61 -7.3886 2.00000
62 -7.3719 2.00000
63 -7.3223 2.00000
64 -7.2551 2.00000
65 -7.2090 2.00000
66 -7.0151 2.00000
67 -6.9774 2.00000
68 -6.8275 2.00000
69 -6.7538 2.00000
70 -6.7012 2.00000
71 -6.5916 2.00000
72 -6.5020 2.00000
73 -6.4871 2.00000
74 -6.3305 2.00000
75 -6.2176 2.00000
76 -5.9692 2.00000
77 -5.8787 2.00000
78 -5.8353 2.00000
79 -5.8233 2.00000
80 -5.7874 2.00000
81 -5.7335 2.00000
82 -5.7140 2.00000
83 -5.6556 2.00000
84 -5.6262 2.00000
85 -5.5587 2.00000
86 -5.4857 2.00000
87 -5.4572 2.00000
88 -5.3822 2.00000
89 -5.2965 2.00000
90 -5.2818 2.00000
91 -5.2516 2.00000
92 -5.2228 2.00000
93 -5.1956 2.00000
94 -5.1497 2.00000
95 -5.0926 2.00000
96 -5.0393 2.00000
97 -4.9769 2.00000
98 -4.8807 2.00000
99 -4.8512 2.00000
100 -4.8241 2.00000
101 -4.8047 2.00000
102 -4.7813 2.00000
103 -4.7542 2.00000
104 -4.7332 2.00000
105 -4.7015 2.00000
106 -4.6697 2.00000
107 -4.5442 2.00000
108 -4.5255 2.00000
109 -4.4596 2.00000
110 -4.4086 2.00000
111 -4.3945 2.00000
112 -4.3654 2.00000
113 -4.3270 2.00000
114 -4.3017 2.00000
115 -4.2148 2.00000
116 -4.1671 2.00000
117 -4.1264 2.00000
118 -4.1119 2.00000
119 -4.0317 2.00000
120 -4.0157 2.00000
121 -3.9058 2.00000
122 -3.8784 2.00000
123 -3.8200 2.00000
124 -3.7780 2.00000
125 -3.7421 2.00000
126 -3.7407 2.00000
127 -3.6874 2.00000
128 -3.6656 2.00000
129 -3.6038 2.00000
130 -3.5602 2.00000
131 -3.5238 2.00000
132 -3.4697 2.00000
133 -3.2983 2.00000
134 -3.2571 2.00000
135 -3.1985 2.00000
136 -3.1727 2.00000
137 -3.1030 2.00000
138 -3.0956 2.00000
139 -2.9450 2.00000
140 -2.9323 2.00000
141 -2.9213 2.00000
142 -2.8629 2.00000
143 -2.7491 2.00000
144 -2.6998 2.00000
145 -2.5617 2.00000
146 -2.5292 2.00000
147 -2.4696 2.00000
148 -2.1769 2.00000
149 -2.1743 2.00000
150 -2.0858 2.00000
151 -2.0717 2.00000
152 -2.0647 2.00000
153 -2.0190 2.00000
154 -2.0026 2.00000
155 -1.8959 2.00000
156 -1.8844 2.00000
157 -1.8402 2.00000
158 -1.7778 2.00000
159 -1.7568 2.00000
160 -1.6952 2.00000
161 -1.6837 2.00000
162 -1.5498 2.00000
163 -1.5318 2.00000
164 -0.6375 0.49786
165 0.5269 -0.00000
166 0.5313 -0.00000
167 0.9950 -0.00000
168 0.9974 -0.00000
169 1.7047 -0.00000
170 1.7153 -0.00000
171 1.7657 -0.00000
172 1.7744 -0.00000
173 1.7846 -0.00000
174 1.7981 -0.00000
175 1.9469 -0.00000
176 1.9481 -0.00000
177 2.1418 -0.00000
178 2.1501 -0.00000
179 2.3415 -0.00000
180 2.3483 -0.00000
181 2.4125 -0.00000
182 2.4170 -0.00000
183 2.5156 -0.00000
184 2.5241 -0.00000
185 2.5412 -0.00000
186 2.5509 -0.00000
187 2.5554 -0.00000
188 2.5655 -0.00000
189 2.7561 -0.00000
190 2.7615 -0.00000
191 2.7944 -0.00000
192 2.8062 -0.00000
193 2.9735 -0.00000
194 2.9868 -0.00000
195 3.4892 -0.00000
196 3.4910 -0.00000
197 3.5717 -0.00000
198 3.5780 -0.00000
199 3.6437 -0.00000
200 3.6495 -0.00000
201 3.6650 -0.00000
202 3.6759 -0.00000
203 3.7746 -0.00000
204 3.7854 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1367 2.00000
2 -25.0145 2.00000
3 -24.4619 2.00000
4 -24.4197 2.00000
5 -23.3806 2.00000
6 -21.5417 2.00000
7 -21.5330 2.00000
8 -21.4162 2.00000
9 -21.0262 2.00000
10 -21.0260 2.00000
11 -21.0232 2.00000
12 -21.0212 2.00000
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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 27951.02411-33338.72097 27393.73023 35.96753 -36.17054 -124.56362
Hartree 32378.97792-27069.35808 31405.52024 40.15636 -50.23403 -83.32248
E(xc) -1327.72319 -1329.14432 -1327.12383 0.07246 -0.03685 -0.17258
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6449233 -20.1498286 -21.3316150 -0.8566794 0.1329002 -1.1862191
in kB -2.0147893 -15.3492769 -16.2495112 -0.6525817 0.1012377 -0.9036110
external PRESSURE = -11.2045258 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.259E+02 0.616E+03 -.505E+02 -.495E+02 -.637E+03 0.566E+02 0.236E+02 0.207E+02 -.604E+01 -.996E-03 0.480E-02 0.148E-02
0.384E+02 -.330E+03 0.543E+02 -.686E+02 0.333E+03 -.365E+02 0.302E+02 -.221E+01 -.179E+02 -.137E-02 -.122E-01 0.519E-03
-.460E+02 -.441E+03 -.228E+02 0.682E+02 0.461E+03 0.286E+02 -.223E+02 -.208E+02 -.571E+01 0.154E-03 -.107E-01 0.174E-04
0.258E+02 0.618E+03 0.503E+02 -.494E+02 -.638E+03 -.565E+02 0.236E+02 0.209E+02 0.615E+01 -.845E-03 0.534E-02 -.776E-03
0.261E+02 0.620E+03 -.502E+02 -.499E+02 -.641E+03 0.567E+02 0.238E+02 0.210E+02 -.653E+01 -.745E-03 0.407E-02 -.206E-03
-.461E+02 -.450E+03 0.723E+01 0.685E+02 0.472E+03 -.138E+02 -.223E+02 -.212E+02 0.658E+01 0.313E-03 -.112E-01 -.244E-02
0.373E+01 -.203E+03 -.129E+02 -.604E+01 0.198E+03 -.381E+01 0.226E+01 0.556E+01 0.167E+02 0.915E-04 -.139E-01 0.172E-02
0.260E+02 0.621E+03 0.506E+02 -.497E+02 -.642E+03 -.571E+02 0.237E+02 0.210E+02 0.649E+01 -.893E-03 0.350E-02 -.435E-03
0.259E+02 0.616E+03 -.505E+02 -.495E+02 -.637E+03 0.566E+02 0.236E+02 0.207E+02 -.603E+01 -.930E-03 0.480E-02 0.150E-02
0.403E+02 -.857E+02 0.312E+02 -.454E+02 0.866E+02 -.357E+02 0.511E+01 -.890E+00 0.449E+01 -.673E-04 -.185E-02 -.240E-03
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.810E+00 -.466E+01 -.109E-03 0.971E-03 -.374E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.857E+00 0.470E+01 -.157E-03 0.692E-03 0.230E-04
0.415E+02 -.851E+02 -.289E+02 -.466E+02 0.861E+02 0.334E+02 0.508E+01 -.103E+01 -.447E+01 -.450E-04 -.181E-02 -.151E-03
0.442E+02 -.123E+03 -.904E+01 -.509E+02 0.129E+03 0.772E+01 0.592E+01 -.625E+01 0.140E+01 0.264E-03 -.266E-02 0.374E-03
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.528E+01 0.837E+00 -.471E+01 -.242E-03 0.677E-03 -.240E-03
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-.402E+02 -.116E+03 0.183E+02 0.460E+02 0.121E+03 -.181E+02 -.586E+01 -.555E+01 -.225E+00 -.728E-03 -.301E-02 0.272E-04
0.378E+02 -.823E+02 0.293E+02 -.429E+02 0.833E+02 -.336E+02 0.514E+01 -.955E+00 0.435E+01 -.148E-03 -.179E-02 -.254E-03
-.412E+02 0.108E+03 -.309E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.814E+00 -.467E+01 -.317E-03 0.971E-03 -.201E-03
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.848E+00 0.470E+01 -.412E-04 0.694E-03 -.634E-04
0.344E+02 -.844E+02 -.330E+02 -.394E+02 0.853E+02 0.374E+02 0.501E+01 -.922E+00 -.441E+01 -.166E-03 -.185E-02 -.178E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.850E+00 -.470E+01 -.238E-03 0.682E-03 -.243E-03
-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.818E+00 0.466E+01 -.338E-03 0.957E-03 0.376E-03
0.151E+02 -.136E+03 -.140E+02 -.157E+02 0.143E+03 0.144E+02 0.560E+00 -.700E+01 -.396E+00 -.116E-02 -.683E-02 0.147E-02
0.108E+02 -.474E+03 -.110E+02 -.103E+02 0.472E+03 0.107E+02 -.556E+00 0.223E+00 0.184E+00 -.102E-02 -.197E-01 0.228E-02
-.209E+03 -.744E+03 -.573E+02 0.250E+03 0.757E+03 0.512E+02 -.412E+02 -.127E+02 0.615E+01 0.220E-02 -.166E-01 0.352E-02
-.362E+02 -.763E+03 0.330E+03 0.430E+02 0.781E+03 -.373E+03 -.670E+01 -.182E+02 0.429E+02 -.161E-02 -.156E-01 -.526E-02
0.500E+02 -.776E+03 -.330E+03 -.601E+02 0.794E+03 0.373E+03 0.101E+02 -.172E+02 -.434E+02 0.113E-02 -.146E-01 0.424E-02
0.206E+03 -.739E+03 0.475E+02 -.247E+03 0.750E+03 -.406E+02 0.404E+02 -.116E+02 -.690E+01 -.988E-03 -.171E-01 -.389E-03
0.162E+03 -.770E+03 -.187E+03 -.170E+03 0.779E+03 0.195E+03 0.802E+01 -.896E+01 -.883E+01 -.297E-01 0.684E-02 0.363E-01
-.194E+03 -.716E+03 0.232E+03 0.203E+03 0.717E+03 -.242E+03 -.927E+01 -.326E+00 0.101E+02 0.255E-01 -.139E-01 -.294E-01
-----------------------------------------------------------------------------------------------
-.807E+02 0.694E+00 0.942E+01 -.142E-12 -.159E-11 0.853E-13 0.807E+02 -.490E+00 -.945E+01 -.127E-01 -.240E+00 0.131E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49862 7.77131 0.68522 -0.001084 -0.001002 -0.002446
6.50121 9.75254 4.81909 0.002139 -0.005657 0.005121
0.75007 7.77083 2.09303 0.000484 -0.002322 0.002019
0.75297 9.70035 3.44595 -0.004323 -0.002623 -0.003022
6.55023 13.69766 4.71585 -0.009966 0.157479 0.113479
0.79148 13.60451 3.33722 0.000803 0.011528 -0.010954
6.50463 11.60182 0.70785 -0.001907 -0.006393 0.007075
6.47060 5.80013 4.79066 0.003765 0.002437 -0.000844
0.75915 11.60411 2.09147 0.005370 0.001827 -0.007302
0.72341 5.78344 3.40455 0.001431 -0.000451 0.001909
2.65061 16.65768 5.67679 -0.149764 -0.097192 -0.495473
6.49861 7.78691 6.11543 0.006139 0.000061 0.000091
6.50702 9.70711 10.17624 0.001382 0.001147 0.004533
0.75128 7.79320 7.51507 0.004339 -0.003869 0.002502
0.75992 9.76922 8.80083 -0.000447 -0.019022 -0.001632
6.51259 13.59257 10.28883 -0.120073 0.037647 0.031119
0.75144 13.66417 8.93469 0.057205 1.193514 -0.615920
6.51329 11.74981 6.09497 -0.006921 -0.000874 0.012575
6.47077 5.78125 10.21720 0.004960 -0.000706 -0.006130
0.75910 11.75863 7.50661 -0.012362 -0.051337 -0.025796
0.72352 5.80240 8.83210 0.003911 -0.001461 0.001644
2.66563 7.77053 0.68575 0.000014 -0.001713 -0.002357
2.67216 9.74413 4.81459 -0.007111 -0.001342 0.004158
4.58223 7.76991 2.09083 -0.000483 -0.002192 0.002486
4.58854 9.69965 3.44277 -0.000701 -0.001683 0.003130
2.71634 13.64797 4.69427 0.033424 0.318186 0.171035
4.64043 13.61696 3.33874 0.005223 -0.004540 -0.045696
2.67833 11.59920 0.71536 0.006349 -0.000886 0.009093
2.63994 5.79647 4.79002 0.001490 0.001375 -0.001493
4.59689 11.61122 2.09967 0.003531 -0.025009 -0.026881
4.55542 5.78222 3.40233 0.001416 0.000758 0.002676
2.66655 7.78204 6.11565 0.002939 -0.002116 -0.000474
2.67351 9.70692 10.17879 -0.001657 0.004179 0.008821
4.58276 7.78999 7.51406 0.003452 -0.000476 0.001351
4.59040 9.76138 8.80451 -0.000201 0.001673 -0.005409
2.67001 13.58854 10.30056 0.032328 0.039448 0.005938
4.57933 13.66077 8.92628 -0.031002 0.176009 -0.068855
2.67844 11.73053 6.10314 0.000654 0.023853 0.021845
2.63832 5.78069 10.21800 0.004015 -0.000737 -0.005115
4.59687 11.74590 7.50372 0.000933 0.018139 0.003694
4.55452 5.80070 8.83277 0.002904 0.000109 0.000846
4.60890 16.69544 8.02350 0.319459 -0.124507 0.222328
2.74117 15.01624 5.63757 0.238288 0.183564 -0.138001
0.85679 14.92998 2.30038 -0.016650 -0.004488 0.004921
2.55562 4.50019 5.86751 0.002711 0.000360 0.001006
0.63863 4.47526 2.34127 0.000372 -0.002802 -0.003262
2.76677 14.91008 0.49984 -0.000968 -0.039111 -0.006857
0.87946 15.12987 8.09301 0.805585 -1.513777 0.554810
2.55456 4.47377 0.44545 0.000368 -0.000953 0.000655
0.64040 4.51256 7.74681 -0.000281 -0.004117 -0.000459
6.48779 15.07539 5.64155 -0.000776 -0.088269 -0.096633
4.70805 14.91910 2.27481 -0.040876 -0.008495 0.043027
6.38694 4.50585 5.87044 0.001057 -0.000789 0.001048
4.47202 4.47348 2.33952 0.000177 0.002347 -0.000036
6.60658 14.92303 0.47942 0.007907 -0.024549 0.002052
4.53643 15.06101 8.04662 -0.049396 -0.029280 0.009286
6.38782 4.47471 0.44514 0.000216 0.000600 0.001250
4.47105 4.51065 7.74792 0.000952 -0.002666 -0.001290
0.09154 15.02564 1.64741 0.004125 -0.004735 0.004639
7.14761 4.42292 6.52281 0.001529 -0.001958 -0.001514
1.39726 4.38657 1.68926 0.001854 -0.000883 -0.000346
2.00351 15.02618 1.15180 0.011564 0.000716 -0.017766
0.20451 15.79742 7.95215 -0.796509 0.394825 0.087422
7.14545 4.38878 1.09900 0.002790 -0.002030 -0.001767
1.40171 4.42600 7.09599 0.002594 -0.003254 -0.000810
7.21895 15.72904 5.64912 -0.018134 -0.039615 -0.049855
3.92981 15.02457 1.63619 0.018174 -0.004364 0.026939
3.31532 4.41694 6.52060 0.004000 -0.001077 -0.000884
5.22991 4.38608 1.68621 0.001208 0.000012 0.003247
5.84128 15.02486 1.13562 0.007271 0.009046 -0.019752
3.31342 4.38602 1.09740 0.001945 -0.001026 0.000562
5.23219 4.42643 7.09636 0.002675 -0.003679 0.000623
3.49932 18.40313 6.94007 -0.046389 0.545813 0.015244
3.58650 17.38191 6.87802 -0.116964 -1.505828 -0.127172
6.17397 17.05040 7.81722 -0.132916 -0.005431 -0.004888
2.88801 17.23290 4.18708 0.132050 -0.250994 0.543725
4.28346 17.24336 9.48745 0.002975 0.025380 0.045410
1.08233 16.95166 5.90327 -0.362246 0.116863 0.000571
3.26505 20.07927 7.21242 0.256927 0.029536 -0.284985
4.38286 19.71446 5.97709 -0.089264 0.603846 0.096173
-----------------------------------------------------------------------------------
total drift: -0.017034 -0.036019 -0.019550
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1804062382 eV
energy without entropy= -444.1585874695 energy(sigma->0) = -444.17313332
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.925 0.061 1.709
3 0.724 0.925 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.923 0.162 1.789
6 0.709 0.928 0.152 1.789
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.772
11 0.626 0.941 0.469 2.037
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.707
15 0.724 0.923 0.060 1.707
16 0.710 0.930 0.152 1.791
17 0.704 0.908 0.150 1.762
18 0.726 0.919 0.055 1.701
19 0.706 0.917 0.149 1.772
20 0.726 0.919 0.056 1.701
21 0.706 0.916 0.148 1.770
22 0.724 0.925 0.057 1.707
23 0.723 0.926 0.061 1.710
24 0.724 0.925 0.057 1.706
25 0.723 0.932 0.062 1.718
26 0.704 0.914 0.162 1.780
27 0.710 0.926 0.152 1.788
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.726 0.939 0.059 1.724
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.928 0.152 1.790
37 0.703 0.913 0.165 1.781
38 0.725 0.921 0.056 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.055 1.699
41 0.706 0.916 0.148 1.770
42 0.628 0.952 0.481 2.061
43 1.236 2.964 0.005 4.205
44 1.247 2.935 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 1.240 2.944 0.009 4.193
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.939 0.010 4.193
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 4.188
55 1.248 2.933 0.009 4.189
56 1.234 2.973 0.005 4.212
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.152 0.006 0.000 0.159
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.146 0.005 0.000 0.151
74 0.961 2.273 0.008 3.243
75 1.472 3.752 0.005 5.229
76 1.475 3.742 0.005 5.222
77 1.474 3.751 0.006 5.231
78 1.471 3.760 0.005 5.236
79 1.502 3.557 0.003 5.062
80 1.503 3.553 0.003 5.059
--------------------------------------------------
tot 61.82 110.34 4.97 177.13
total amount of memory used by VASP MPI-rank0 810243. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9228. 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): 869.508
User time (sec): 867.512
System time (sec): 1.996
Elapsed time (sec): 869.598
Maximum memory used (kb): 1593228.
Average memory used (kb): N/A
Minor page faults: 181744
Major page faults: 0
Voluntary context switches: 9855