./iterations/neb0_image03_iter22_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 13:01:58
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 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 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 0.856 0.542 0.437- 51 1.65 6 2.36 27 2.37 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.37
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.335 0.659 0.528- 76 1.60 78 1.64 43 1.65 74 1.66
12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.848 0.537 0.950- 55 1.68 7 2.35 17 2.37 37 2.37
17 0.098 0.542 0.823- 48 1.62 16 2.37 36 2.38 20 2.42
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.464 0.692- 15 2.37 18 2.38 38 2.38 17 2.42
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 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 2.33 24 2.36 2 2.36 23 2.36
26 0.354 0.540 0.435- 43 1.64 6 2.37 27 2.37 38 2.39
27 0.606 0.538 0.309- 52 1.68 30 2.36 26 2.37 5 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.600 0.459 0.195- 25 2.33 27 2.36 7 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.38
37 0.598 0.540 0.822- 56 1.64 36 2.36 16 2.37 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.600 0.660 0.742- 77 1.60 75 1.61 56 1.64 74 1.67
43 0.358 0.594 0.520- 26 1.64 11 1.65
44 0.112 0.589 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.124 0.598 0.754- 63 0.97 17 1.62
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.853 0.594 0.525- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.742- 37 1.64 42 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.037 0.624 0.730- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.945 0.621 0.523- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.452 0.726 0.642- 74 1.07
74 0.455 0.684 0.641- 73 1.07 11 1.66 42 1.67
75 0.803 0.675 0.721- 42 1.61
76 0.363 0.679 0.390- 11 1.60
77 0.556 0.681 0.878- 42 1.60
78 0.127 0.668 0.554- 11 1.64
79 0.438 0.787 0.656-
80 0.571 0.763 0.524-
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)
0.848367170 0.307109390 0.062895670
0.848776520 0.385125420 0.444641080
0.098290170 0.307008460 0.193056510
0.098499110 0.383150100 0.317850750
0.856225220 0.541575030 0.436660920
0.103377320 0.537297030 0.307039210
0.848311870 0.458309490 0.065670010
0.844847950 0.229293500 0.442171890
0.099197020 0.458284360 0.192811280
0.094738510 0.228575490 0.313939100
0.334775520 0.658662460 0.527909160
0.848680590 0.307670870 0.564421230
0.849093410 0.383671190 0.939026180
0.098584270 0.308123560 0.693944730
0.099451000 0.386179760 0.812355630
0.848211770 0.536877710 0.950093840
0.098408050 0.542026780 0.822730410
0.850082740 0.463999180 0.561766340
0.844888580 0.228509280 0.942703790
0.099152740 0.464435520 0.692204290
0.094925960 0.229436460 0.814839470
0.348279420 0.307092520 0.062968940
0.349023770 0.384746500 0.444087390
0.598360400 0.307134110 0.192971660
0.599225410 0.383269130 0.317780610
0.353800030 0.540370440 0.434773980
0.606005350 0.538463280 0.308637780
0.350792160 0.458261470 0.066702620
0.344817120 0.229063400 0.442040420
0.600486060 0.459006460 0.195125900
0.594856460 0.228684270 0.313900380
0.348312740 0.307405140 0.564360270
0.349547960 0.383717360 0.939448720
0.598495460 0.307856850 0.693545970
0.599286350 0.385796390 0.812196760
0.349800470 0.536658550 0.951145860
0.597725110 0.540489990 0.822210960
0.349938700 0.463326410 0.562631520
0.344816350 0.228498880 0.942814650
0.600189890 0.464224500 0.692343390
0.594802850 0.229262050 0.814859000
0.599770000 0.660023310 0.742029800
0.358109180 0.594184590 0.519678090
0.111878690 0.589481000 0.211368390
0.333848560 0.177822170 0.541189400
0.083590300 0.176919220 0.215926560
0.361810890 0.588763480 0.046475090
0.124219670 0.598422710 0.754164330
0.333698110 0.176962740 0.041143710
0.083893800 0.178614010 0.714521190
0.852625160 0.594415450 0.525392710
0.614261690 0.589726470 0.210563530
0.833734730 0.178119930 0.541507130
0.583889490 0.177045910 0.215835050
0.862187980 0.589379620 0.044412930
0.593416260 0.595252500 0.742355600
0.833845240 0.176993420 0.041093160
0.583743870 0.178381570 0.714703610
0.012249190 0.593581560 0.151258510
0.933015010 0.174750180 0.601638190
0.182666890 0.173337030 0.155859810
0.262085570 0.593594860 0.106261310
0.037299520 0.624253870 0.729513180
0.932837590 0.173443350 0.101267590
0.183340710 0.175026400 0.654614920
0.944605270 0.621306190 0.523072100
0.513584180 0.593887770 0.151112150
0.432997290 0.174427920 0.601385540
0.682877910 0.173457580 0.155682170
0.762705540 0.593697440 0.104674980
0.432774850 0.173407170 0.101226740
0.683141340 0.174936800 0.654688590
0.452013160 0.726116550 0.641887580
0.455335090 0.683868360 0.640979520
0.802884530 0.674550150 0.721431290
0.363208210 0.678738530 0.389838600
0.556057700 0.680537350 0.878044690
0.126760430 0.668221880 0.554429950
0.438462940 0.787464160 0.655833860
0.571168590 0.762672340 0.523911500
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)
0.84836717 0.30710939 0.06289567
0.84877652 0.38512542 0.44464108
0.09829017 0.30700846 0.19305651
0.09849911 0.38315010 0.31785075
0.85622522 0.54157503 0.43666092
0.10337732 0.53729703 0.30703921
0.84831187 0.45830949 0.06567001
0.84484795 0.22929350 0.44217189
0.09919702 0.45828436 0.19281128
0.09473851 0.22857549 0.31393910
0.33477552 0.65866246 0.52790916
0.84868059 0.30767087 0.56442123
0.84909341 0.38367119 0.93902618
0.09858427 0.30812356 0.69394473
0.09945100 0.38617976 0.81235563
0.84821177 0.53687771 0.95009384
0.09840805 0.54202678 0.82273041
0.85008274 0.46399918 0.56176634
0.84488858 0.22850928 0.94270379
0.09915274 0.46443552 0.69220429
0.09492596 0.22943646 0.81483947
0.34827942 0.30709252 0.06296894
0.34902377 0.38474650 0.44408739
0.59836040 0.30713411 0.19297166
0.59922541 0.38326913 0.31778061
0.35380003 0.54037044 0.43477398
0.60600535 0.53846328 0.30863778
0.35079216 0.45826147 0.06670262
0.34481712 0.22906340 0.44204042
0.60048606 0.45900646 0.19512590
0.59485646 0.22868427 0.31390038
0.34831274 0.30740514 0.56436027
0.34954796 0.38371736 0.93944872
0.59849546 0.30785685 0.69354597
0.59928635 0.38579639 0.81219676
0.34980047 0.53665855 0.95114586
0.59772511 0.54048999 0.82221096
0.34993870 0.46332641 0.56263152
0.34481635 0.22849888 0.94281465
0.60018989 0.46422450 0.69234339
0.59480285 0.22926205 0.81485900
0.59977000 0.66002331 0.74202980
0.35810918 0.59418459 0.51967809
0.11187869 0.58948100 0.21136839
0.33384856 0.17782217 0.54118940
0.08359030 0.17691922 0.21592656
0.36181089 0.58876348 0.04647509
0.12421967 0.59842271 0.75416433
0.33369811 0.17696274 0.04114371
0.08389380 0.17861401 0.71452119
0.85262516 0.59441545 0.52539271
0.61426169 0.58972647 0.21056353
0.83373473 0.17811993 0.54150713
0.58388949 0.17704591 0.21583505
0.86218798 0.58937962 0.04441293
0.59341626 0.59525250 0.74235560
0.83384524 0.17699342 0.04109316
0.58374387 0.17838157 0.71470361
0.01224919 0.59358156 0.15125851
0.93301501 0.17475018 0.60163819
0.18266689 0.17333703 0.15585981
0.26208557 0.59359486 0.10626131
0.03729952 0.62425387 0.72951318
0.93283759 0.17344335 0.10126759
0.18334071 0.17502640 0.65461492
0.94460527 0.62130619 0.52307210
0.51358418 0.59388777 0.15111215
0.43299729 0.17442792 0.60138554
0.68287791 0.17345758 0.15568217
0.76270554 0.59369744 0.10467498
0.43277485 0.17340717 0.10122674
0.68314134 0.17493680 0.65468859
0.45201316 0.72611655 0.64188758
0.45533509 0.68386836 0.64097952
0.80288453 0.67455015 0.72143129
0.36320821 0.67873853 0.38983860
0.55605770 0.68053735 0.87804469
0.12676043 0.66822188 0.55442995
0.43846294 0.78746416 0.65583386
0.57116859 0.76267234 0.52391150
position of ions in cartesian coordinates (Angst):
6.50112246 7.77791383 0.68161673
6.50425935 9.75376341 4.81869099
0.75320740 7.77535766 2.09220359
0.75480853 9.70373606 3.44463122
6.56133948 13.71603752 4.73220792
0.79219074 13.60769204 3.32746375
6.50069869 11.60723781 0.71168297
6.47415433 5.80713304 4.79193174
0.76015668 11.60660136 2.08954597
0.72599068 5.78894857 3.40223965
2.56541829 16.68141719 5.72108882
6.50352423 7.79213399 6.11677962
6.50668771 9.71693329 10.17647086
0.75546112 7.80359891 7.52045946
0.76210296 9.78046584 8.80370917
6.49993161 13.59707226 10.29641397
0.75411073 13.72747864 8.91614336
6.51426904 11.75133603 6.08800789
6.47446568 5.78727173 10.21632608
0.75981736 11.76238687 7.50159786
0.72742712 5.81075367 8.83062719
2.66890002 7.77748658 0.68241077
2.67460405 9.74416681 4.81269051
4.58529558 7.77853990 2.09128405
4.59192424 9.70675064 3.44387109
2.71120501 13.68552984 4.71175866
4.64387960 13.63722872 3.34478787
2.68815540 11.60602164 0.72287364
2.64236807 5.80130548 4.79050696
4.60158473 11.62488941 2.11463011
4.55844454 5.79170356 3.40182003
2.66915536 7.78540406 6.11611898
2.67862097 9.71810260 10.18105004
4.58633056 7.79684415 7.51613800
4.59239123 9.77075653 8.80198746
2.68055598 13.59152177 10.30781498
4.58042729 13.68855758 8.91051395
2.68161525 11.73429732 6.09738407
2.64236217 5.78700833 10.21752749
4.59931515 11.75704253 7.50310533
4.55803372 5.80633653 8.83083885
4.59609749 16.71588235 8.04156987
2.74422646 15.04843776 5.63188658
0.85733759 14.92931370 2.29065420
2.55831490 4.50355984 5.86501024
0.64056083 4.48069155 2.34005227
2.77259303 14.91114165 0.50366263
0.95190775 15.15577324 8.17307493
2.55716199 4.48179375 0.44588508
0.64288658 4.52361414 7.74345191
6.53375186 15.05428457 5.69381740
4.70714876 14.93553052 2.28193172
6.38899261 4.51110097 5.86845356
4.47440355 4.48390013 2.33906055
6.60703271 14.92674613 0.48131447
4.54740814 15.07548387 8.04510065
6.38983946 4.48257075 0.44533726
4.47328765 4.51772732 7.74542884
0.09386677 15.03316530 1.63922780
7.14978732 4.42575801 6.52010949
1.39979464 4.38996829 1.68909328
2.00838793 15.03350214 1.15158144
0.28582995 15.80997836 7.90592401
7.14842774 4.39266097 1.09746320
1.40495819 4.43275361 7.09423209
7.23860464 15.73532483 5.66866835
3.93564693 15.04092044 1.63764166
3.31810153 4.41759639 6.51737146
5.23296171 4.39302136 1.68716815
5.84468882 15.03610010 1.13438997
3.31639695 4.39174467 1.09702050
5.23498040 4.43048438 7.09503047
3.46382205 18.38977297 6.95630260
3.48927833 17.31978686 6.94646171
6.15258444 17.08379201 7.81833846
2.78330083 17.18986776 4.22478227
4.26112576 17.23542503 9.51559860
0.97137785 16.92352098 6.00850152
3.35998536 19.94347481 7.10744206
4.37692202 19.31559222 5.67776514
--------------------------------------------------------------------------------------------------------
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 810232. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9217. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2359
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2098389E+04 (-0.1160071E+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 = 22445.91816664
-Hartree energ DENC = -36627.42403011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75158564
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00646689
eigenvalues EBANDS = -529.95060279
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.38893915 eV
energy without entropy = 2098.38247226 energy(sigma->0) = 2098.38678352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2235977E+04 (-0.2146065E+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 = 22445.91816664
-Hartree energ DENC = -36627.42403011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75158564
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02178738
eigenvalues EBANDS = -2765.89939014
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.58810247 eV
energy without entropy = -137.56631509 energy(sigma->0) = -137.58084001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3270741E+03 (-0.3226960E+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 = 22445.91816664
-Hartree energ DENC = -36627.42403011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75158564
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03279780
eigenvalues EBANDS = -3092.96249784
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.66222059 eV
energy without entropy = -464.62942279 energy(sigma->0) = -464.65128799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1281753E+02 (-0.1276347E+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 = 22445.91816664
-Hartree energ DENC = -36627.42403011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75158564
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03113412
eigenvalues EBANDS = -3105.78169336
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.47975243 eV
energy without entropy = -477.44861831 energy(sigma->0) = -477.46937439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4866441E+00 (-0.4864063E+00)
number of electron 325.9999964 magnetization
augmentation part 12.3302879 magnetization
Broyden mixing:
rms(total) = 0.43280E+01 rms(broyden)= 0.43249E+01
rms(prec ) = 0.45276E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22445.91816664
-Hartree energ DENC = -36627.42403011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75158564
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03120697
eigenvalues EBANDS = -3106.26826457
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.96639650 eV
energy without entropy = -477.93518952 energy(sigma->0) = -477.95599417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2681989E+02 (-0.1474324E+02)
number of electron 325.9999996 magnetization
augmentation part 7.8922516 magnetization
Broyden mixing:
rms(total) = 0.41271E+01 rms(broyden)= 0.41250E+01
rms(prec ) = 0.45268E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5365
0.5365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22445.91816664
-Hartree energ DENC = -37017.10051133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.83640339
PAW double counting = 19963.20071152 -19294.68912584
entropy T*S EENTRO = 0.02100080
eigenvalues EBANDS = -2710.21503035
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.14651096 eV
energy without entropy = -451.16751176 energy(sigma->0) = -451.15351123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3286320E+01 (-0.1365026E+02)
number of electron 325.9999972 magnetization
augmentation part 9.6046565 magnetization
Broyden mixing:
rms(total) = 0.21759E+01 rms(broyden)= 0.21731E+01
rms(prec ) = 0.23116E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7618
1.1614 0.3622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22445.91816664
-Hartree energ DENC = -37053.12747626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35975149
PAW double counting = 23537.50447276 -22867.04988452
entropy T*S EENTRO = -0.02201839
eigenvalues EBANDS = -2677.89771704
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.43283112 eV
energy without entropy = -454.41081273 energy(sigma->0) = -454.42549166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6474307E+01 (-0.9659947E+00)
number of electron 325.9999977 magnetization
augmentation part 9.6682793 magnetization
Broyden mixing:
rms(total) = 0.13663E+01 rms(broyden)= 0.13662E+01
rms(prec ) = 0.14996E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1176
0.4057 0.9505 1.9968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22445.91816664
-Hartree energ DENC = -37102.61532765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.20492383
PAW double counting = 29076.91374042 -28407.37391303
entropy T*S EENTRO = -0.01136654
eigenvalues EBANDS = -2625.87662160
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.95852373 eV
energy without entropy = -447.94715719 energy(sigma->0) = -447.95473488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.1632556E+01 (-0.1802914E+01)
number of electron 325.9999983 magnetization
augmentation part 8.8320615 magnetization
Broyden mixing:
rms(total) = 0.11964E+01 rms(broyden)= 0.11867E+01
rms(prec ) = 0.12528E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8916
1.9767 0.9667 0.3915 0.2315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22445.91816664
-Hartree energ DENC = -37129.54464528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.55024566
PAW double counting = 34865.39318189 -34197.14478270
entropy T*S EENTRO = 0.02682024
eigenvalues EBANDS = -2602.40682836
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.32596771 eV
energy without entropy = -446.35278795 energy(sigma->0) = -446.33490779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.7447269E+00 (-0.4437941E+00)
number of electron 325.9999993 magnetization
augmentation part 8.8221717 magnetization
Broyden mixing:
rms(total) = 0.10980E+01 rms(broyden)= 0.10973E+01
rms(prec ) = 0.11547E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8405
1.9301 0.9644 0.4033 0.4522 0.4522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22445.91816664
-Hartree energ DENC = -37131.43291916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.58517710
PAW double counting = 34992.81805310 -34324.30576599
entropy T*S EENTRO = 0.01059263
eigenvalues EBANDS = -2600.05641932
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58124080 eV
energy without entropy = -445.59183343 energy(sigma->0) = -445.58477168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.5963847E+00 (-0.4771234E-01)
number of electron 325.9999984 magnetization
augmentation part 8.8569828 magnetization
Broyden mixing:
rms(total) = 0.97891E+00 rms(broyden)= 0.97835E+00
rms(prec ) = 0.10381E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8880
1.6860 0.9961 0.9961 0.9192 0.4109 0.3194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22445.91816664
-Hartree energ DENC = -37130.87193288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.44743949
PAW double counting = 34709.48890811 -34040.71896458
entropy T*S EENTRO = 0.00337758
eigenvalues EBANDS = -2600.13372466
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.98485610 eV
energy without entropy = -444.98823368 energy(sigma->0) = -444.98598196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1934903E+00 (-0.1002593E+01)
number of electron 325.9999979 magnetization
augmentation part 9.6292406 magnetization
Broyden mixing:
rms(total) = 0.96742E+00 rms(broyden)= 0.95554E+00
rms(prec ) = 0.10781E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9207
2.1817 1.0104 1.0104 0.7649 0.7649 0.3994 0.3130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22445.91816664
-Hartree energ DENC = -37134.06628251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.67304550
PAW double counting = 33675.38793506 -33005.94204787
entropy T*S EENTRO = -0.00863718
eigenvalues EBANDS = -2596.63541967
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.79136582 eV
energy without entropy = -444.78272864 energy(sigma->0) = -444.78848676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.5826211E+00 (-0.7738777E-01)
number of electron 325.9999990 magnetization
augmentation part 8.9242256 magnetization
Broyden mixing:
rms(total) = 0.64153E+00 rms(broyden)= 0.62933E+00
rms(prec ) = 0.68469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9098
2.3224 1.1635 1.1635 0.7991 0.5648 0.5648 0.3983 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22445.91816664
-Hartree energ DENC = -37134.18094344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15236797
PAW double counting = 34786.99982190 -34117.71060714
entropy T*S EENTRO = 0.02105746
eigenvalues EBANDS = -2597.29048227
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20874469 eV
energy without entropy = -444.22980214 energy(sigma->0) = -444.21576384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2159212E+00 (-0.2860620E+00)
number of electron 325.9999982 magnetization
augmentation part 9.3670894 magnetization
Broyden mixing:
rms(total) = 0.48258E+00 rms(broyden)= 0.47640E+00
rms(prec ) = 0.53053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9344
2.3514 1.3916 1.0711 1.0711 0.7020 0.7020 0.4527 0.3779 0.2896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22445.91816664
-Hartree energ DENC = -37137.81755380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10598278
PAW double counting = 34621.91383438 -33952.45057760
entropy T*S EENTRO = -0.06880410
eigenvalues EBANDS = -2593.47574594
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.99282344 eV
energy without entropy = -443.92401934 energy(sigma->0) = -443.96988874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2729200E-01 (-0.9430044E-01)
number of electron 325.9999986 magnetization
augmentation part 9.0909356 magnetization
Broyden mixing:
rms(total) = 0.20117E+00 rms(broyden)= 0.19450E+00
rms(prec ) = 0.21356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9774
2.3382 1.5537 1.5537 0.9099 0.9099 0.7219 0.7219 0.4176 0.3644 0.2824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22445.91816664
-Hartree energ DENC = -37135.76248443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21872662
PAW double counting = 34759.85659644 -34090.38840034
entropy T*S EENTRO = -0.01811094
eigenvalues EBANDS = -2595.67189963
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.96553144 eV
energy without entropy = -443.94742050 energy(sigma->0) = -443.95949446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1048335E-01 (-0.2795162E-02)
number of electron 325.9999984 magnetization
augmentation part 9.2476116 magnetization
Broyden mixing:
rms(total) = 0.18028E+00 rms(broyden)= 0.17850E+00
rms(prec ) = 0.19759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0369
2.1441 2.1441 1.8212 0.9774 0.9774 0.9254 0.6803 0.6803 0.4157 0.3588
0.2809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22445.91816664
-Hartree energ DENC = -37137.33685523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19151726
PAW double counting = 34762.26666429 -34092.76662224
entropy T*S EENTRO = -0.06559959
eigenvalues EBANDS = -2594.06516013
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.97601479 eV
energy without entropy = -443.91041520 energy(sigma->0) = -443.95414826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.3172362E-02 (-0.1177110E-02)
number of electron 325.9999985 magnetization
augmentation part 9.1590041 magnetization
Broyden mixing:
rms(total) = 0.42587E-01 rms(broyden)= 0.39753E-01
rms(prec ) = 0.43195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0437
2.3508 2.3508 1.7395 0.9699 0.9699 0.9875 0.6878 0.6878 0.7286 0.4134
0.3576 0.2806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22445.91816664
-Hartree energ DENC = -37137.97212702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28929695
PAW double counting = 34832.37924469 -34162.87026947
entropy T*S EENTRO = -0.04111604
eigenvalues EBANDS = -2593.55791238
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.97284243 eV
energy without entropy = -443.93172639 energy(sigma->0) = -443.95913708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.7458657E-02 (-0.4953024E-03)
number of electron 325.9999986 magnetization
augmentation part 9.1453997 magnetization
Broyden mixing:
rms(total) = 0.57326E-01 rms(broyden)= 0.57053E-01
rms(prec ) = 0.63048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0431
2.2226 2.2226 2.0901 0.9984 0.9984 0.6820 0.6820 0.9023 0.9023 0.8056
0.4151 0.3586 0.2808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22445.91816664
-Hartree energ DENC = -37138.57302872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33105609
PAW double counting = 34860.62523118 -34191.12202078
entropy T*S EENTRO = -0.03669904
eigenvalues EBANDS = -2593.00488066
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.98030109 eV
energy without entropy = -443.94360205 energy(sigma->0) = -443.96806807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.8979699E-03 (-0.1163068E-03)
number of electron 325.9999985 magnetization
augmentation part 9.1678686 magnetization
Broyden mixing:
rms(total) = 0.91830E-02 rms(broyden)= 0.82186E-02
rms(prec ) = 0.99708E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1163
2.7881 2.2941 2.2941 1.1249 1.1249 0.6812 0.6812 0.8723 0.8723 0.9204
0.9204 0.4146 0.3584 0.2807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22445.91816664
-Hartree energ DENC = -37139.09014793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34630052
PAW double counting = 34859.14057923 -34189.63941207
entropy T*S EENTRO = -0.04486003
eigenvalues EBANDS = -2592.49190367
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.97940312 eV
energy without entropy = -443.93454308 energy(sigma->0) = -443.96444977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.4379403E-02 (-0.7301677E-04)
number of electron 325.9999985 magnetization
augmentation part 9.1614276 magnetization
Broyden mixing:
rms(total) = 0.17847E-01 rms(broyden)= 0.17837E-01
rms(prec ) = 0.19752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1376
3.0706 2.4972 1.9078 1.2778 1.1677 1.1677 0.6821 0.6821 1.0425 0.8404
0.8404 0.8342 0.4147 0.3584 0.2807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22445.91816664
-Hartree energ DENC = -37139.66772024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37391423
PAW double counting = 34875.57588999 -34206.08263980
entropy T*S EENTRO = -0.04249129
eigenvalues EBANDS = -2591.94077625
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.98378252 eV
energy without entropy = -443.94129123 energy(sigma->0) = -443.96961876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1958391E-02 (-0.3980748E-04)
number of electron 325.9999985 magnetization
augmentation part 9.1846944 magnetization
Broyden mixing:
rms(total) = 0.34729E-01 rms(broyden)= 0.34366E-01
rms(prec ) = 0.38450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1817
3.1641 2.3378 2.3378 1.8170 1.1956 1.1956 0.6826 0.6826 1.0468 0.9405
0.9405 0.7559 0.7559 0.4147 0.3584 0.2807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22445.91816664
-Hartree energ DENC = -37140.00626531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36871747
PAW double counting = 34864.73070476 -34195.23799773
entropy T*S EENTRO = -0.05017894
eigenvalues EBANDS = -2591.59076201
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.98574091 eV
energy without entropy = -443.93556197 energy(sigma->0) = -443.96901459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5278299E-03 (-0.3540689E-04)
number of electron 325.9999985 magnetization
augmentation part 9.1653872 magnetization
Broyden mixing:
rms(total) = 0.10486E-01 rms(broyden)= 0.98585E-02
rms(prec ) = 0.11007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2199
3.5875 2.6187 2.6187 1.4093 1.4093 1.2076 1.2076 0.6825 0.6825 0.9821
0.8970 0.8970 0.7428 0.7428 0.4147 0.3584 0.2807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22445.91816664
-Hartree energ DENC = -37140.07052153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37930947
PAW double counting = 34869.96279364 -34200.47587487
entropy T*S EENTRO = -0.04343946
eigenvalues EBANDS = -2591.53857684
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.98626874 eV
energy without entropy = -443.94282928 energy(sigma->0) = -443.97178892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1478026E-02 (-0.1966529E-04)
number of electron 325.9999985 magnetization
augmentation part 9.1698509 magnetization
Broyden mixing:
rms(total) = 0.21354E-02 rms(broyden)= 0.21072E-02
rms(prec ) = 0.23682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2643
3.5467 3.0113 2.6585 1.7780 1.7780 1.1040 1.0156 1.0156 1.0366 1.0366
0.6825 0.6825 0.8924 0.7326 0.7326 0.4147 0.3584 0.2807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22445.91816664
-Hartree energ DENC = -37140.27175198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38078554
PAW double counting = 34870.49207074 -34201.00675299
entropy T*S EENTRO = -0.04498552
eigenvalues EBANDS = -2591.33715341
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.98774677 eV
energy without entropy = -443.94276125 energy(sigma->0) = -443.97275159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.3956527E-03 (-0.8508698E-05)
number of electron 325.9999985 magnetization
augmentation part 9.1698167 magnetization
Broyden mixing:
rms(total) = 0.12776E-02 rms(broyden)= 0.12762E-02
rms(prec ) = 0.14355E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3279
5.4154 2.7321 2.4832 1.7466 1.4341 1.4341 1.1066 1.1066 0.6825 0.6825
0.9558 0.9558 1.0560 0.9066 0.7391 0.7391 0.4147 0.2807 0.3584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22445.91816664
-Hartree energ DENC = -37140.32618711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38047686
PAW double counting = 34872.19508518 -34202.70752292
entropy T*S EENTRO = -0.04494288
eigenvalues EBANDS = -2591.28509239
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.98814242 eV
energy without entropy = -443.94319954 energy(sigma->0) = -443.97316146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1836821E-03 (-0.2726032E-05)
number of electron 325.9999985 magnetization
augmentation part 9.1683835 magnetization
Broyden mixing:
rms(total) = 0.29730E-02 rms(broyden)= 0.29580E-02
rms(prec ) = 0.32884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3556
5.6777 2.5731 2.5731 2.5372 1.2791 1.2791 1.3030 1.3030 0.6825 0.6825
0.9319 0.9319 0.9851 0.9851 0.8944 0.7201 0.7201 0.2807 0.4147 0.3584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22445.91816664
-Hartree energ DENC = -37140.32718382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38034157
PAW double counting = 34872.66791673 -34203.18124459
entropy T*S EENTRO = -0.04447464
eigenvalues EBANDS = -2591.28372219
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.98832610 eV
energy without entropy = -443.94385146 energy(sigma->0) = -443.97350122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.7807648E-04 (-0.1756445E-05)
number of electron 325.9999985 magnetization
augmentation part 9.1682256 magnetization
Broyden mixing:
rms(total) = 0.35108E-02 rms(broyden)= 0.35086E-02
rms(prec ) = 0.38990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3913
6.4156 2.9320 2.7197 1.9433 1.9433 1.2449 1.2449 1.0167 1.0167 1.1634
0.6825 0.6825 0.9523 0.9523 0.8926 0.8926 0.7344 0.7344 0.2807 0.4147
0.3584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22445.91816664
-Hartree energ DENC = -37140.29038118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37797688
PAW double counting = 34872.10257937 -34202.61521732
entropy T*S EENTRO = -0.04438869
eigenvalues EBANDS = -2591.31901408
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.98840418 eV
energy without entropy = -443.94401549 energy(sigma->0) = -443.97360795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.4546433E-04 (-0.5401327E-06)
number of electron 325.9999985 magnetization
augmentation part 9.1687183 magnetization
Broyden mixing:
rms(total) = 0.24048E-02 rms(broyden)= 0.24031E-02
rms(prec ) = 0.26644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4029
6.6512 2.9790 2.3835 2.2304 2.2304 1.1500 1.1500 1.2858 1.2858 0.6825
0.6825 0.9482 0.9482 1.0552 0.8944 0.8944 0.9067 0.2807 0.3584 0.4147
0.7263 0.7263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22445.91816664
-Hartree energ DENC = -37140.29970407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37772024
PAW double counting = 34872.55678258 -34203.06863078
entropy T*S EENTRO = -0.04455936
eigenvalues EBANDS = -2591.31009909
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.98844964 eV
energy without entropy = -443.94389028 energy(sigma->0) = -443.97359652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1836842E-04 (-0.7251285E-06)
number of electron 325.9999985 magnetization
augmentation part 9.1700128 magnetization
Broyden mixing:
rms(total) = 0.85558E-03 rms(broyden)= 0.79354E-03
rms(prec ) = 0.87260E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4242
6.8683 3.1178 2.4605 2.3243 2.3243 1.4086 1.4086 1.2173 1.2173 0.9350
0.9350 0.6825 0.6825 0.9327 0.9327 0.9888 0.9888 0.2807 0.3584 0.4147
0.8233 0.7270 0.7270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22445.91816664
-Hartree energ DENC = -37140.31246247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37730406
PAW double counting = 34871.82263488 -34202.33401428
entropy T*S EENTRO = -0.04502423
eigenvalues EBANDS = -2591.29694681
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.98846801 eV
energy without entropy = -443.94344378 energy(sigma->0) = -443.97345993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2399298E-04 (-0.2286547E-06)
number of electron 325.9999985 magnetization
augmentation part 9.1700951 magnetization
Broyden mixing:
rms(total) = 0.79069E-03 rms(broyden)= 0.78779E-03
rms(prec ) = 0.86921E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4311
7.1827 3.0632 2.4905 2.4905 2.3766 1.5142 1.5142 1.1960 1.1960 0.9969
0.9969 0.6825 0.6825 0.9453 0.9453 0.2807 0.3584 0.4147 0.9397 0.9397
0.8444 0.8444 0.7259 0.7259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22445.91816664
-Hartree energ DENC = -37140.30050625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37662341
PAW double counting = 34871.07527807 -34201.58673140
entropy T*S EENTRO = -0.04503176
eigenvalues EBANDS = -2591.30816492
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.98849200 eV
energy without entropy = -443.94346024 energy(sigma->0) = -443.97348141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1155979E-04 (-0.1916221E-06)
number of electron 325.9999985 magnetization
augmentation part 9.1699866 magnetization
Broyden mixing:
rms(total) = 0.49887E-03 rms(broyden)= 0.49854E-03
rms(prec ) = 0.55000E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4002
7.2409 3.0811 2.4811 2.4811 2.2485 1.3749 1.3749 1.1943 1.1943 1.0205
1.0205 0.6825 0.6825 0.2807 0.3584 0.4147 0.9438 0.9438 0.8745 0.8745
0.9577 0.9577 0.8676 0.7267 0.7267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22445.91816664
-Hartree energ DENC = -37140.29719594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37646009
PAW double counting = 34870.89999158 -34201.41165346
entropy T*S EENTRO = -0.04498835
eigenvalues EBANDS = -2591.31115833
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.98850356 eV
energy without entropy = -443.94351521 energy(sigma->0) = -443.97350745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2125787E-05 (-0.4103068E-07)
number of electron 325.9999985 magnetization
augmentation part 9.1699866 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22445.91816664
-Hartree energ DENC = -37140.29876864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37651313
PAW double counting = 34871.00328247 -34201.51490960
entropy T*S EENTRO = -0.04496563
eigenvalues EBANDS = -2591.30969827
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.98850569 eV
energy without entropy = -443.94354006 energy(sigma->0) = -443.97351715
--------------------------------------------------------------------------------------------------------
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 -89.7843 2 -89.8151 3 -89.7852 4 -89.7927 5 -89.9283
6 -89.9411 7 -89.6717 8 -90.1316 9 -89.6757 10 -90.1241
11 -90.4262 12 -89.7618 13 -89.7964 14 -89.7690 15 -89.8395
16 -89.9286 17 -89.9342 18 -89.7622 19 -90.1194 20 -89.7638
21 -90.1283 22 -89.7826 23 -89.8294 24 -89.7831 25 -89.7826
26 -90.0264 27 -89.9234 28 -89.6413 29 -90.1341 30 -89.6601
31 -90.1247 32 -89.7664 33 -89.7962 34 -89.7689 35 -89.8390
36 -89.8800 37 -90.0309 38 -89.7895 39 -90.1188 40 -89.8021
41 -90.1307 42 -90.3163 43 -76.5012 44 -76.7451 45 -76.9114
46 -76.9146 47 -76.6493 48 -76.5539 49 -76.9132 50 -76.9131
51 -76.4607 52 -76.6972 53 -76.9076 54 -76.9122 55 -76.7161
56 -76.5316 57 -76.9135 58 -76.9099 59 -39.9575 60 -40.2159
61 -40.2478 62 -39.8680 63 -40.4783 64 -40.2435 65 -40.2204
66 -40.2741 67 -39.8639 68 -40.2236 69 -40.2436 70 -39.8985
71 -40.2460 72 -40.2158 73 -37.6974 74 -67.9702 75 -80.6775
76 -80.4831 77 -80.3805 78 -80.9324 79 -78.7025 80 -78.4353
E-fermi : -0.8174 XC(G=0): -5.5504 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1517 2.00000
2 -24.9709 2.00000
3 -24.5478 2.00000
4 -24.4051 2.00000
5 -22.1614 2.00000
6 -21.6533 2.00000
7 -21.6098 2.00000
8 -21.5281 2.00000
9 -21.1208 2.00000
10 -21.1207 2.00000
11 -21.1182 2.00000
12 -21.1162 2.00000
13 -20.9556 2.00000
14 -20.9176 2.00000
15 -20.8951 2.00000
16 -20.7451 2.00000
17 -20.6806 2.00000
18 -20.6287 2.00000
19 -20.6203 2.00000
20 -20.5189 2.00000
21 -20.4671 2.00000
22 -20.3663 2.00000
23 -16.0958 2.00000
24 -12.3015 2.00000
25 -11.6186 2.00000
26 -11.3029 2.00000
27 -11.2265 2.00000
28 -10.8893 2.00000
29 -10.8665 2.00000
30 -10.6713 2.00000
31 -10.5579 2.00000
32 -10.3851 2.00000
33 -10.3693 2.00000
34 -10.2682 2.00000
35 -10.2507 2.00000
36 -10.1658 2.00000
37 -10.1506 2.00000
38 -10.0328 2.00000
39 -9.9929 2.00000
40 -9.9829 2.00000
41 -9.6630 2.00000
42 -9.6311 2.00000
43 -9.5841 2.00000
44 -9.5653 2.00000
45 -9.4570 2.00000
46 -9.3632 2.00000
47 -9.2635 2.00000
48 -9.1025 2.00000
49 -9.0206 2.00000
50 -8.8194 2.00000
51 -8.7967 2.00000
52 -8.6475 2.00000
53 -8.6141 2.00000
54 -8.4192 2.00000
55 -8.2763 2.00000
56 -8.0738 2.00000
57 -8.0077 2.00000
58 -7.8978 2.00000
59 -7.7485 2.00000
60 -7.7334 2.00000
61 -7.6214 2.00000
62 -7.5751 2.00000
63 -7.5161 2.00000
64 -7.4745 2.00000
65 -7.0713 2.00000
66 -7.0157 2.00000
67 -6.9782 2.00000
68 -6.9383 2.00000
69 -6.9047 2.00000
70 -6.8487 2.00000
71 -6.8308 2.00000
72 -6.7769 2.00000
73 -6.7169 2.00000
74 -6.6612 2.00000
75 -6.6272 2.00000
76 -6.5710 2.00000
77 -6.4483 2.00000
78 -6.2984 2.00000
79 -6.2262 2.00000
80 -6.1756 2.00000
81 -5.9214 2.00000
82 -5.7892 2.00000
83 -5.7454 2.00000
84 -5.6683 2.00000
85 -5.6615 2.00000
86 -5.6420 2.00000
87 -5.5860 2.00000
88 -5.5518 2.00000
89 -5.5003 2.00000
90 -5.4416 2.00000
91 -5.3014 2.00000
92 -5.2781 2.00000
93 -5.1521 2.00000
94 -5.0753 2.00000
95 -5.0049 2.00000
96 -4.9411 2.00000
97 -4.9363 2.00000
98 -4.9233 2.00000
99 -4.8933 2.00000
100 -4.8162 2.00000
101 -4.7214 2.00000
102 -4.7204 2.00000
103 -4.6544 2.00000
104 -4.6424 2.00000
105 -4.6383 2.00000
106 -4.5858 2.00000
107 -4.5725 2.00000
108 -4.5275 2.00000
109 -4.4968 2.00000
110 -4.4638 2.00000
111 -4.4507 2.00000
112 -4.4058 2.00000
113 -4.3892 2.00000
114 -4.3439 2.00000
115 -4.3317 2.00000
116 -4.3199 2.00000
117 -4.1731 2.00000
118 -4.1365 2.00000
119 -4.0627 2.00000
120 -4.0546 2.00000
121 -4.0144 2.00000
122 -3.9907 2.00000
123 -3.9515 2.00000
124 -3.7101 2.00000
125 -3.6628 2.00000
126 -3.6616 2.00000
127 -3.6455 2.00000
128 -3.5436 2.00000
129 -3.4831 2.00000
130 -3.4362 2.00000
131 -3.4206 2.00000
132 -3.4005 2.00000
133 -3.3873 2.00000
134 -3.1348 2.00000
135 -3.0967 2.00000
136 -2.8442 2.00000
137 -2.6664 2.00000
138 -2.5816 2.00000
139 -2.5684 2.00000
140 -2.4865 2.00000
141 -2.3930 2.00000
142 -2.3395 2.00000
143 -2.2692 2.00000
144 -2.2610 2.00000
145 -2.2497 2.00000
146 -2.2282 2.00000
147 -2.1892 2.00000
148 -2.1756 2.00000
149 -2.1551 2.00000
150 -2.1085 2.00000
151 -2.0382 2.00000
152 -2.0015 2.00000
153 -1.9029 2.00000
154 -1.8859 2.00000
155 -1.7491 2.00000
156 -1.6911 2.00000
157 -1.6624 2.00000
158 -1.5773 2.00000
159 -1.3892 2.00040
160 -1.3737 2.00060
161 -1.0942 2.06468
162 -0.8988 1.63006
163 -0.7781 0.67492
164 -0.5802 -0.07043
165 0.3707 -0.00000
166 0.6920 -0.00000
167 0.6990 -0.00000
168 0.7577 -0.00000
169 0.7648 -0.00000
170 0.7671 -0.00000
171 0.9499 -0.00000
172 0.9761 -0.00000
173 1.0189 -0.00000
174 1.0574 -0.00000
175 1.1129 -0.00000
176 1.2599 -0.00000
177 1.2784 -0.00000
178 1.4291 -0.00000
179 1.6261 -0.00000
180 1.6657 -0.00000
181 1.7665 -0.00000
182 1.7701 -0.00000
183 2.1298 -0.00000
184 2.1359 -0.00000
185 2.1991 -0.00000
186 2.2756 -0.00000
187 2.3047 -0.00000
188 2.3415 -0.00000
189 2.4596 -0.00000
190 2.4973 -0.00000
191 2.5172 -0.00000
192 2.5426 -0.00000
193 2.5775 -0.00000
194 2.6071 -0.00000
195 2.6376 -0.00000
196 2.8662 -0.00000
197 2.8706 -0.00000
198 2.9311 -0.00000
199 3.0553 -0.00000
200 3.2022 -0.00000
201 3.2260 -0.00000
202 3.2337 -0.00000
203 3.2575 -0.00000
204 3.2645 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1504 2.00000
2 -24.9711 2.00000
3 -24.5471 2.00000
4 -24.4046 2.00000
5 -22.1610 2.00000
6 -21.4961 2.00000
7 -21.4941 2.00000
8 -21.4628 2.00000
9 -21.4608 2.00000
10 -21.3748 2.00000
11 -21.3315 2.00000
12 -20.8924 2.00000
13 -20.8017 2.00000
14 -20.7993 2.00000
15 -20.7624 2.00000
16 -20.7595 2.00000
17 -20.7500 2.00000
18 -20.6290 2.00000
19 -20.5520 2.00000
20 -20.5357 2.00000
21 -20.4868 2.00000
22 -20.4661 2.00000
23 -16.0951 2.00000
24 -11.7735 2.00000
25 -11.7678 2.00000
26 -11.1461 2.00000
27 -11.1331 2.00000
28 -10.9196 2.00000
29 -10.8831 2.00000
30 -10.7674 2.00000
31 -10.7603 2.00000
32 -10.6819 2.00000
33 -10.5786 2.00000
34 -10.5023 2.00000
35 -10.4702 2.00000
36 -10.2960 2.00000
37 -10.2430 2.00000
38 -10.2322 2.00000
39 -10.2037 2.00000
40 -9.6982 2.00000
41 -9.6750 2.00000
42 -9.6431 2.00000
43 -9.5379 2.00000
44 -9.5188 2.00000
45 -9.4210 2.00000
46 -9.3576 2.00000
47 -9.3379 2.00000
48 -9.3344 2.00000
49 -9.2856 2.00000
50 -8.6421 2.00000
51 -8.6183 2.00000
52 -8.5943 2.00000
53 -8.4049 2.00000
54 -8.3984 2.00000
55 -8.3159 2.00000
56 -8.2145 2.00000
57 -8.0060 2.00000
58 -7.8720 2.00000
59 -7.7163 2.00000
60 -7.4834 2.00000
61 -7.4743 2.00000
62 -7.4141 2.00000
63 -7.3852 2.00000
64 -7.2839 2.00000
65 -7.2545 2.00000
66 -7.0582 2.00000
67 -6.9037 2.00000
68 -6.8408 2.00000
69 -6.8129 2.00000
70 -6.7069 2.00000
71 -6.6232 2.00000
72 -6.5713 2.00000
73 -6.5112 2.00000
74 -6.4353 2.00000
75 -6.3059 2.00000
76 -6.0157 2.00000
77 -5.9675 2.00000
78 -5.9205 2.00000
79 -5.8812 2.00000
80 -5.8212 2.00000
81 -5.7777 2.00000
82 -5.7574 2.00000
83 -5.6631 2.00000
84 -5.6141 2.00000
85 -5.5703 2.00000
86 -5.5251 2.00000
87 -5.4396 2.00000
88 -5.3971 2.00000
89 -5.3678 2.00000
90 -5.3249 2.00000
91 -5.3135 2.00000
92 -5.2752 2.00000
93 -5.2185 2.00000
94 -5.1826 2.00000
95 -5.1311 2.00000
96 -5.0946 2.00000
97 -4.9566 2.00000
98 -4.9330 2.00000
99 -4.9177 2.00000
100 -4.8982 2.00000
101 -4.8494 2.00000
102 -4.8400 2.00000
103 -4.8346 2.00000
104 -4.8012 2.00000
105 -4.7187 2.00000
106 -4.6370 2.00000
107 -4.6203 2.00000
108 -4.5944 2.00000
109 -4.5161 2.00000
110 -4.4985 2.00000
111 -4.4637 2.00000
112 -4.4515 2.00000
113 -4.4130 2.00000
114 -4.3854 2.00000
115 -4.2742 2.00000
116 -4.2612 2.00000
117 -4.2365 2.00000
118 -4.1999 2.00000
119 -4.1500 2.00000
120 -4.1180 2.00000
121 -4.0086 2.00000
122 -3.9960 2.00000
123 -3.9104 2.00000
124 -3.8760 2.00000
125 -3.8418 2.00000
126 -3.8040 2.00000
127 -3.7680 2.00000
128 -3.7525 2.00000
129 -3.6178 2.00000
130 -3.5836 2.00000
131 -3.3799 2.00000
132 -3.3637 2.00000
133 -3.2894 2.00000
134 -3.2793 2.00000
135 -3.1979 2.00000
136 -3.1936 2.00000
137 -3.0337 2.00000
138 -3.0230 2.00000
139 -3.0164 2.00000
140 -2.9653 2.00000
141 -2.8492 2.00000
142 -2.8350 2.00000
143 -2.8136 2.00000
144 -2.6629 2.00000
145 -2.6078 2.00000
146 -2.5435 2.00000
147 -2.3305 2.00000
148 -2.2743 2.00000
149 -2.2710 2.00000
150 -2.1606 2.00000
151 -2.1516 2.00000
152 -2.0995 2.00000
153 -2.0912 2.00000
154 -1.9810 2.00000
155 -1.9768 2.00000
156 -1.8535 2.00000
157 -1.8496 2.00000
158 -1.7848 2.00000
159 -1.7595 2.00000
160 -1.6596 2.00000
161 -1.6579 2.00000
162 -1.6290 2.00000
163 -1.3659 2.00073
164 -0.7769 0.66552
165 0.4356 -0.00000
166 0.4493 -0.00000
167 0.9069 -0.00000
168 0.9148 -0.00000
169 1.6056 -0.00000
170 1.6233 -0.00000
171 1.6778 -0.00000
172 1.6812 -0.00000
173 1.6932 -0.00000
174 1.7207 -0.00000
175 1.8497 -0.00000
176 1.8519 -0.00000
177 2.0430 -0.00000
178 2.0553 -0.00000
179 2.2606 -0.00000
180 2.2777 -0.00000
181 2.3101 -0.00000
182 2.3147 -0.00000
183 2.4259 -0.00000
184 2.4327 -0.00000
185 2.4460 -0.00000
186 2.4515 -0.00000
187 2.4671 -0.00000
188 2.4776 -0.00000
189 2.6637 -0.00000
190 2.6651 -0.00000
191 2.6895 -0.00000
192 2.7138 -0.00000
193 2.8718 -0.00000
194 2.8930 -0.00000
195 3.3944 -0.00000
196 3.3957 -0.00000
197 3.4790 -0.00000
198 3.4838 -0.00000
199 3.5543 -0.00000
200 3.5713 -0.00000
201 3.5789 -0.00000
202 3.5926 -0.00000
203 3.6828 -0.00000
204 3.7029 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1511 2.00000
2 -24.9703 2.00000
3 -24.5475 2.00000
4 -24.4048 2.00000
5 -22.1611 2.00000
6 -21.6370 2.00000
7 -21.6269 2.00000
8 -21.5277 2.00000
9 -21.1204 2.00000
10 -21.1196 2.00000
11 -21.1191 2.00000
12 -21.1165 2.00000
13 -20.9555 2.00000
14 -20.9175 2.00000
15 -20.8968 2.00000
16 -20.7440 2.00000
17 -20.6578 2.00000
18 -20.6413 2.00000
19 -20.6302 2.00000
20 -20.5127 2.00000
21 -20.4665 2.00000
22 -20.3696 2.00000
23 -16.0957 2.00000
24 -12.0554 2.00000
25 -12.0181 2.00000
26 -11.4091 2.00000
27 -11.3650 2.00000
28 -10.7767 2.00000
29 -10.7206 2.00000
30 -10.3941 2.00000
31 -10.3387 2.00000
32 -10.2816 2.00000
33 -10.2783 2.00000
34 -10.2162 2.00000
35 -10.1487 2.00000
36 -10.1321 2.00000
37 -10.1048 2.00000
38 -10.0793 2.00000
39 -10.0255 2.00000
40 -10.0032 2.00000
41 -9.9915 2.00000
42 -9.6845 2.00000
43 -9.6588 2.00000
44 -9.6051 2.00000
45 -9.5854 2.00000
46 -9.3641 2.00000
47 -9.2849 2.00000
48 -9.2396 2.00000
49 -9.1982 2.00000
50 -8.7864 2.00000
51 -8.7406 2.00000
52 -8.7164 2.00000
53 -8.6903 2.00000
54 -8.2959 2.00000
55 -8.2209 2.00000
56 -8.2094 2.00000
57 -8.1992 2.00000
58 -7.9809 2.00000
59 -7.8070 2.00000
60 -7.6604 2.00000
61 -7.6521 2.00000
62 -7.4853 2.00000
63 -7.3975 2.00000
64 -7.0303 2.00000
65 -6.9731 2.00000
66 -6.8946 2.00000
67 -6.8662 2.00000
68 -6.8186 2.00000
69 -6.8046 2.00000
70 -6.7895 2.00000
71 -6.7789 2.00000
72 -6.7681 2.00000
73 -6.7426 2.00000
74 -6.6972 2.00000
75 -6.6638 2.00000
76 -6.5440 2.00000
77 -6.5113 2.00000
78 -6.2993 2.00000
79 -6.2439 2.00000
80 -6.1425 2.00000
81 -6.0761 2.00000
82 -5.9678 2.00000
83 -5.8309 2.00000
84 -5.6866 2.00000
85 -5.6012 2.00000
86 -5.5242 2.00000
87 -5.4997 2.00000
88 -5.4654 2.00000
89 -5.3882 2.00000
90 -5.3635 2.00000
91 -5.3602 2.00000
92 -5.3554 2.00000
93 -5.3434 2.00000
94 -5.3037 2.00000
95 -5.2586 2.00000
96 -5.1611 2.00000
97 -5.0666 2.00000
98 -4.9985 2.00000
99 -4.9320 2.00000
100 -4.8492 2.00000
101 -4.8414 2.00000
102 -4.7401 2.00000
103 -4.7345 2.00000
104 -4.7085 2.00000
105 -4.6839 2.00000
106 -4.5977 2.00000
107 -4.5550 2.00000
108 -4.5333 2.00000
109 -4.5169 2.00000
110 -4.4966 2.00000
111 -4.4508 2.00000
112 -4.4016 2.00000
113 -4.3842 2.00000
114 -4.3365 2.00000
115 -4.2697 2.00000
116 -4.2406 2.00000
117 -4.2291 2.00000
118 -4.1954 2.00000
119 -4.1447 2.00000
120 -4.0924 2.00000
121 -3.9277 2.00000
122 -3.8862 2.00000
123 -3.5860 2.00000
124 -3.5662 2.00000
125 -3.5295 2.00000
126 -3.5171 2.00000
127 -3.3983 2.00000
128 -3.3809 2.00000
129 -3.3675 2.00000
130 -3.3671 2.00000
131 -3.3420 2.00000
132 -3.3150 2.00000
133 -3.0935 2.00000
134 -3.0830 2.00000
135 -2.9180 2.00000
136 -2.8848 2.00000
137 -2.8447 2.00000
138 -2.7601 2.00000
139 -2.7282 2.00000
140 -2.6488 2.00000
141 -2.6231 2.00000
142 -2.6212 2.00000
143 -2.5938 2.00000
144 -2.5655 2.00000
145 -2.3246 2.00000
146 -2.2160 2.00000
147 -2.1595 2.00000
148 -2.1253 2.00000
149 -2.1090 2.00000
150 -2.0205 2.00000
151 -1.9926 2.00000
152 -1.9228 2.00000
153 -1.9075 2.00000
154 -1.6615 2.00000
155 -1.6060 2.00000
156 -1.5899 2.00000
157 -1.5267 2.00001
158 -1.5110 2.00001
159 -1.3753 2.00058
160 -1.1925 2.02338
161 -1.1799 2.02792
162 -0.9763 1.97723
163 -0.9052 1.66962
164 -0.7770 0.66598
165 0.4133 -0.00000
166 0.4738 -0.00000
167 1.0207 -0.00000
168 1.0324 -0.00000
169 1.0546 -0.00000
170 1.0580 -0.00000
171 1.1249 -0.00000
172 1.1388 -0.00000
173 1.1426 -0.00000
174 1.1635 -0.00000
175 1.1760 -0.00000
176 1.2022 -0.00000
177 1.2225 -0.00000
178 1.2652 -0.00000
179 1.5700 -0.00000
180 1.5785 -0.00000
181 1.7285 -0.00000
182 1.7637 -0.00000
183 1.8224 -0.00000
184 1.8769 -0.00000
185 1.9139 -0.00000
186 1.9480 -0.00000
187 2.0283 -0.00000
188 2.0444 -0.00000
189 2.1523 -0.00000
190 2.1739 -0.00000
191 2.4240 -0.00000
192 2.5312 -0.00000
193 2.5470 -0.00000
194 2.5552 -0.00000
195 2.5893 -0.00000
196 2.6199 -0.00000
197 2.6693 -0.00000
198 2.7169 -0.00000
199 2.9413 -0.00000
200 3.0234 -0.00000
201 3.1457 -0.00000
202 3.2010 -0.00000
203 3.2047 -0.00000
204 3.2324 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1506 2.00000
2 -24.9715 2.00000
3 -24.5473 2.00000
4 -24.4046 2.00000
5 -22.1613 2.00000
6 -21.4836 2.00000
7 -21.4814 2.00000
8 -21.4769 2.00000
9 -21.4747 2.00000
10 -21.3750 2.00000
11 -21.3318 2.00000
12 -20.8943 2.00000
13 -20.7874 2.00000
14 -20.7851 2.00000
15 -20.7757 2.00000
16 -20.7723 2.00000
17 -20.7498 2.00000
18 -20.6297 2.00000
19 -20.5555 2.00000
20 -20.5132 2.00000
21 -20.5037 2.00000
22 -20.4664 2.00000
23 -16.0951 2.00000
24 -11.5441 2.00000
25 -11.5416 2.00000
26 -11.5154 2.00000
27 -11.5032 2.00000
28 -10.9853 2.00000
29 -10.9662 2.00000
30 -10.9548 2.00000
31 -10.9347 2.00000
32 -10.5101 2.00000
33 -10.4219 2.00000
34 -10.4074 2.00000
35 -10.3660 2.00000
36 -10.0603 2.00000
37 -9.8813 2.00000
38 -9.8154 2.00000
39 -9.7996 2.00000
40 -9.7853 2.00000
41 -9.7806 2.00000
42 -9.7522 2.00000
43 -9.7386 2.00000
44 -9.4660 2.00000
45 -9.4435 2.00000
46 -9.3982 2.00000
47 -9.3727 2.00000
48 -9.3348 2.00000
49 -9.3042 2.00000
50 -9.2672 2.00000
51 -9.2124 2.00000
52 -8.5923 2.00000
53 -8.2087 2.00000
54 -8.1702 2.00000
55 -8.1645 2.00000
56 -8.1587 2.00000
57 -8.1398 2.00000
58 -8.0998 2.00000
59 -7.8743 2.00000
60 -7.6940 2.00000
61 -7.4925 2.00000
62 -7.1021 2.00000
63 -6.9929 2.00000
64 -6.9691 2.00000
65 -6.9225 2.00000
66 -6.8690 2.00000
67 -6.8541 2.00000
68 -6.8270 2.00000
69 -6.7922 2.00000
70 -6.7728 2.00000
71 -6.7149 2.00000
72 -6.6473 2.00000
73 -6.6409 2.00000
74 -6.4447 2.00000
75 -6.4068 2.00000
76 -6.3982 2.00000
77 -6.2944 2.00000
78 -6.0279 2.00000
79 -5.9601 2.00000
80 -5.8854 2.00000
81 -5.7823 2.00000
82 -5.6775 2.00000
83 -5.6437 2.00000
84 -5.5854 2.00000
85 -5.5466 2.00000
86 -5.5269 2.00000
87 -5.4743 2.00000
88 -5.4532 2.00000
89 -5.3895 2.00000
90 -5.3009 2.00000
91 -5.2423 2.00000
92 -5.1796 2.00000
93 -5.1287 2.00000
94 -5.1241 2.00000
95 -5.1145 2.00000
96 -5.0651 2.00000
97 -5.0516 2.00000
98 -5.0392 2.00000
99 -5.0105 2.00000
100 -4.9558 2.00000
101 -4.9085 2.00000
102 -4.8284 2.00000
103 -4.8054 2.00000
104 -4.7454 2.00000
105 -4.6622 2.00000
106 -4.6180 2.00000
107 -4.5816 2.00000
108 -4.5377 2.00000
109 -4.4816 2.00000
110 -4.3298 2.00000
111 -4.2734 2.00000
112 -4.2720 2.00000
113 -4.2708 2.00000
114 -4.2642 2.00000
115 -4.1745 2.00000
116 -4.1064 2.00000
117 -4.0750 2.00000
118 -4.0467 2.00000
119 -4.0114 2.00000
120 -3.9999 2.00000
121 -3.9911 2.00000
122 -3.9647 2.00000
123 -3.9480 2.00000
124 -3.9220 2.00000
125 -3.9139 2.00000
126 -3.8945 2.00000
127 -3.7989 2.00000
128 -3.7813 2.00000
129 -3.7309 2.00000
130 -3.7050 2.00000
131 -3.5802 2.00000
132 -3.5625 2.00000
133 -3.5023 2.00000
134 -3.4563 2.00000
135 -3.2454 2.00000
136 -3.2012 2.00000
137 -3.1895 2.00000
138 -3.1790 2.00000
139 -2.8829 2.00000
140 -2.8804 2.00000
141 -2.8446 2.00000
142 -2.8251 2.00000
143 -2.8143 2.00000
144 -2.6655 2.00000
145 -2.4518 2.00000
146 -2.4250 2.00000
147 -2.4108 2.00000
148 -2.3778 2.00000
149 -2.3669 2.00000
150 -2.3552 2.00000
151 -2.3309 2.00000
152 -2.3041 2.00000
153 -2.2702 2.00000
154 -1.8752 2.00000
155 -1.8302 2.00000
156 -1.7865 2.00000
157 -1.7668 2.00000
158 -1.6779 2.00000
159 -1.6609 2.00000
160 -1.6577 2.00000
161 -1.6475 2.00000
162 -1.6024 2.00000
163 -1.3689 2.00068
164 -0.7773 0.66812
165 1.2012 -0.00000
166 1.2044 -0.00000
167 1.2165 -0.00000
168 1.2176 -0.00000
169 1.3106 -0.00000
170 1.3194 -0.00000
171 1.3328 -0.00000
172 1.3487 -0.00000
173 1.3767 -0.00000
174 1.3809 -0.00000
175 1.4450 -0.00000
176 1.4481 -0.00000
177 1.8299 -0.00000
178 1.8341 -0.00000
179 1.8456 -0.00000
180 1.8499 -0.00000
181 2.1957 -0.00000
182 2.2054 -0.00000
183 2.2152 -0.00000
184 2.2262 -0.00000
185 2.7166 -0.00000
186 2.7281 -0.00000
187 2.7596 -0.00000
188 2.7736 -0.00000
189 2.8305 -0.00000
190 2.8563 -0.00000
191 2.9149 -0.00000
192 2.9691 -0.00000
193 3.1925 -0.00000
194 3.1995 -0.00000
195 3.2126 -0.00000
196 3.2186 -0.00000
197 3.3683 -0.00000
198 3.3813 -0.00000
199 3.3982 -0.00000
200 3.4319 -0.00000
201 3.8181 -0.00000
202 3.8233 -0.00000
203 3.8535 -0.00000
204 3.8635 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.186 26.772 0.001 0.001 0.000 0.003 0.002 0.000
26.772 37.363 0.002 0.002 0.000 0.004 0.003 0.000
0.001 0.002 4.295 -0.000 -0.000 8.008 -0.001 -0.000
0.001 0.002 -0.000 4.295 -0.000 -0.001 8.008 -0.000
0.000 0.000 -0.000 -0.000 4.295 -0.000 -0.000 8.008
0.003 0.004 8.008 -0.001 -0.000 14.943 -0.001 -0.000
0.002 0.003 -0.001 8.008 -0.000 -0.001 14.943 -0.000
0.000 0.000 -0.000 -0.000 8.008 -0.000 -0.000 14.943
total augmentation occupancy for first ion, spin component: 1
5.534 -2.065 -0.004 0.017 -0.003 0.005 -0.004 0.001
-2.065 0.884 -0.014 -0.026 0.002 0.001 0.005 -0.001
-0.004 -0.014 2.989 0.005 0.007 -0.668 0.003 -0.002
0.017 -0.026 0.005 2.896 0.005 0.003 -0.649 -0.002
-0.003 0.002 0.007 0.005 2.860 -0.002 -0.001 -0.634
0.005 0.001 -0.668 0.003 -0.002 0.158 -0.001 0.001
-0.004 0.005 0.003 -0.649 -0.001 -0.001 0.153 0.000
0.001 -0.001 -0.002 -0.002 -0.634 0.001 0.000 0.149
------------------------ 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 28380.51556-33815.71890 27881.05600 107.18596 -81.99301 -82.22308
Hartree 32811.82123-27526.57680 31854.94801 86.58242 -87.23923 -60.07475
E(xc) -1327.83975 -1329.34189 -1327.39730 0.16598 -0.07010 -0.12292
Local -65445.21016 57069.29685-63961.96486 -208.94103 176.56382 128.17984
n-local 892.55804 908.24623 910.26881 -3.16318 3.09273 1.72926
augment -24.46821 -18.57761 -26.20660 1.93105 -1.96065 3.82422
Kinetic 4562.55272 4551.76954 4505.48875 16.72340 -10.56075 8.15310
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.5139204 -16.3459330 -19.2505310 0.4846054 -2.1671742 -0.5343422
in kB -4.2002686 -12.4516321 -14.6642305 0.3691517 -1.6508606 -0.4070390
external PRESSURE = -10.4387104 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.302E+00 0.141E+03 0.267E+01 0.270E+00 -.141E+03 -.314E+01 0.273E-01 0.546E+00 0.495E+00 0.775E-06 0.319E-03 0.273E-04
-.960E-01 0.820E+02 -.240E+01 0.667E-01 -.822E+02 0.210E+01 0.189E-01 0.201E+00 0.284E+00 0.604E-05 0.179E-03 0.226E-03
-.237E+00 0.141E+03 -.220E+01 0.205E+00 -.142E+03 0.270E+01 0.297E-01 0.493E+00 -.522E+00 -.186E-05 0.331E-03 -.148E-03
0.247E+00 0.870E+02 -.113E+01 -.273E+00 -.866E+02 0.105E+01 0.250E-01 -.414E+00 0.906E-01 -.151E-05 0.108E-03 -.632E-04
0.252E+01 -.338E+02 0.551E+02 -.159E+01 0.344E+02 -.567E+02 -.981E+00 -.715E+00 0.155E+01 0.197E-04 -.151E-02 -.915E-05
0.107E+02 -.395E+02 -.343E+02 -.109E+02 0.386E+02 0.360E+02 0.248E+00 0.975E+00 -.162E+01 -.105E-04 -.157E-02 0.214E-03
-.106E+01 0.283E+02 0.716E+00 0.104E+01 -.276E+02 -.145E+01 0.611E-01 -.701E+00 0.729E+00 0.471E-05 -.561E-04 -.390E-03
-.283E+01 0.209E+03 0.519E+02 0.284E+01 -.208E+03 -.534E+02 -.452E-02 -.108E+01 0.148E+01 -.238E-05 0.106E-02 -.203E-03
0.166E+01 0.279E+02 -.927E+00 -.154E+01 -.272E+02 0.165E+01 -.101E+00 -.640E+00 -.725E+00 0.364E-05 -.250E-03 -.115E-03
-.286E+01 0.211E+03 -.504E+02 0.287E+01 -.209E+03 0.519E+02 -.476E-02 -.131E+01 -.145E+01 0.273E-05 0.939E-03 -.893E-04
-.812E+01 -.349E+03 0.227E+02 0.125E+02 0.349E+03 -.201E+02 -.468E+01 -.355E+00 -.268E+01 -.785E-03 -.295E-02 -.263E-04
-.360E+00 0.140E+03 0.290E+01 0.330E+00 -.140E+03 -.324E+01 0.309E-01 0.231E+00 0.357E+00 0.670E-05 0.492E-03 0.129E-03
-.559E+00 0.867E+02 0.128E+01 0.533E+00 -.863E+02 -.122E+01 0.258E-01 -.444E+00 -.816E-01 0.948E-06 0.251E-03 -.162E-04
-.207E+00 0.139E+03 -.344E+01 0.186E+00 -.139E+03 0.373E+01 0.217E-01 0.342E+00 -.321E+00 -.108E-05 0.477E-03 -.975E-05
0.858E-01 0.807E+02 0.213E+01 -.101E+00 -.809E+02 -.183E+01 0.141E-01 0.242E+00 -.259E+00 0.672E-06 0.327E-03 -.136E-03
-.332E+01 -.370E+02 0.356E+02 0.333E+01 0.362E+02 -.372E+02 0.114E+00 0.845E+00 0.144E+01 -.362E-04 -.149E-02 -.765E-03
0.132E+02 -.195E+02 -.443E+02 -.134E+02 0.206E+02 0.464E+02 0.221E+00 -.184E+01 -.174E+01 -.165E-05 -.156E-02 0.552E-03
-.552E-01 0.239E+02 0.166E+01 0.259E+00 -.231E+02 -.204E+01 -.200E+00 -.741E+00 0.393E+00 0.110E-04 -.413E-03 0.311E-03
-.284E+01 0.211E+03 0.507E+02 0.285E+01 -.210E+03 -.522E+02 -.832E-02 -.135E+01 0.147E+01 0.621E-06 0.733E-03 -.104E-04
0.135E+01 0.222E+02 -.240E+01 -.148E+01 -.215E+02 0.274E+01 0.130E+00 -.478E+00 -.236E+00 -.100E-04 -.238E-03 0.210E-03
-.285E+01 0.209E+03 -.523E+02 0.285E+01 -.208E+03 0.539E+02 -.110E-02 -.112E+01 -.153E+01 0.533E-05 0.866E-03 0.301E-03
-.117E+00 0.141E+03 0.265E+01 0.113E+00 -.141E+03 -.314E+01 0.779E-02 0.526E+00 0.507E+00 0.114E-05 0.317E-03 0.273E-04
0.203E+00 0.830E+02 -.215E+01 -.165E+00 -.833E+02 0.185E+01 -.347E-01 0.278E+00 0.293E+00 -.312E-05 0.172E-03 0.222E-03
-.272E+00 0.141E+03 -.223E+01 0.242E+00 -.141E+03 0.273E+01 0.307E-01 0.485E+00 -.514E+00 0.243E-05 0.329E-03 -.148E-03
-.216E+00 0.872E+02 -.926E+00 0.245E+00 -.868E+02 0.887E+00 -.310E-01 -.476E+00 0.575E-01 0.990E-06 0.101E-03 -.632E-04
-.290E+00 -.413E+01 0.525E+02 0.580E+00 0.394E+01 -.549E+02 -.226E+00 0.215E+00 0.241E+01 -.157E-04 -.147E-02 -.243E-04
-.743E+01 -.449E+02 -.391E+02 0.716E+01 0.439E+02 0.408E+02 0.231E+00 0.989E+00 -.157E+01 -.680E-05 -.155E-02 0.157E-03
0.757E+00 0.305E+02 0.451E+00 -.805E+00 -.295E+02 -.141E+01 0.278E-01 -.958E+00 0.942E+00 -.566E-05 -.407E-04 -.399E-03
-.284E+01 0.209E+03 0.518E+02 0.283E+01 -.208E+03 -.533E+02 0.762E-02 -.110E+01 0.149E+01 0.832E-05 0.107E-02 -.211E-03
-.668E+00 0.275E+02 -.257E+01 0.776E+00 -.269E+02 0.330E+01 -.110E+00 -.676E+00 -.773E+00 0.128E-05 -.248E-03 -.111E-03
-.282E+01 0.210E+03 -.505E+02 0.283E+01 -.209E+03 0.519E+02 -.200E-02 -.131E+01 -.144E+01 0.349E-05 0.924E-03 -.925E-04
-.188E+00 0.140E+03 0.290E+01 0.167E+00 -.141E+03 -.322E+01 0.260E-01 0.268E+00 0.342E+00 -.108E-05 0.493E-03 0.129E-03
0.443E+00 0.869E+02 0.134E+01 -.415E+00 -.865E+02 -.123E+01 -.318E-01 -.415E+00 -.123E+00 -.847E-07 0.257E-03 -.193E-04
-.227E+00 0.140E+03 -.331E+01 0.218E+00 -.140E+03 0.361E+01 0.101E-01 0.341E+00 -.315E+00 -.882E-06 0.474E-03 -.567E-05
-.115E+00 0.819E+02 0.243E+01 0.142E+00 -.822E+02 -.206E+01 -.296E-01 0.292E+00 -.354E+00 -.118E-05 0.320E-03 -.129E-03
0.114E+02 -.328E+02 0.348E+02 -.116E+02 0.319E+02 -.362E+02 0.505E-01 0.941E+00 0.140E+01 -.282E-04 -.146E-02 -.718E-03
-.607E+01 -.485E-01 -.478E+02 0.600E+01 0.314E-01 0.503E+02 0.234E-01 -.139E+00 -.239E+01 0.238E-04 -.150E-02 0.583E-03
0.103E+01 0.282E+02 0.102E+01 -.106E+01 -.276E+02 -.128E+01 0.970E-02 -.497E+00 0.253E+00 -.906E-06 -.416E-03 0.318E-03
-.285E+01 0.211E+03 0.507E+02 0.286E+01 -.210E+03 -.521E+02 -.174E-02 -.136E+01 0.146E+01 0.332E-05 0.732E-03 -.139E-04
-.200E+01 0.269E+02 -.343E+00 0.192E+01 -.263E+02 0.586E+00 0.757E-01 -.548E+00 -.230E+00 -.275E-05 -.242E-03 0.203E-03
-.282E+01 0.210E+03 -.523E+02 0.283E+01 -.209E+03 0.538E+02 -.922E-03 -.110E+01 -.152E+01 0.511E-05 0.872E-03 0.310E-03
0.410E+01 -.351E+03 -.253E+02 -.843E+01 0.351E+03 0.236E+02 0.433E+01 -.516E+00 0.193E+01 0.430E-03 -.260E-02 0.947E-03
-.220E+02 -.193E+03 0.223E+02 0.267E+02 0.188E+03 -.562E+01 -.477E+01 0.446E+01 -.167E+02 -.173E-03 -.367E-02 0.138E-03
0.329E+00 -.446E+03 -.688E+01 0.220E+02 0.467E+03 0.134E+02 -.223E+02 -.211E+02 -.654E+01 0.449E-04 -.371E-02 -.116E-03
0.259E+02 0.621E+03 0.503E+02 -.495E+02 -.642E+03 -.565E+02 0.236E+02 0.210E+02 0.626E+01 0.463E-04 0.236E-02 0.771E-05
0.262E+02 0.622E+03 -.501E+02 -.500E+02 -.643E+03 0.565E+02 0.239E+02 0.209E+02 -.647E+01 0.240E-04 0.155E-02 -.541E-03
-.299E+01 -.430E+03 0.919E+01 0.256E+02 0.451E+03 -.158E+02 -.225E+02 -.208E+02 0.658E+01 0.431E-04 -.378E-02 -.116E-02
-.203E+02 -.347E+03 -.830E+02 0.527E+02 0.352E+03 0.786E+02 -.322E+02 -.447E+01 0.412E+01 -.712E-04 -.375E-02 0.913E-03
0.263E+02 0.622E+03 0.505E+02 -.501E+02 -.643E+03 -.569E+02 0.239E+02 0.209E+02 0.638E+01 0.291E-04 0.112E-02 -.165E-03
0.259E+02 0.617E+03 -.505E+02 -.496E+02 -.638E+03 0.565E+02 0.237E+02 0.205E+02 -.593E+01 0.486E-04 0.198E-02 0.679E-03
0.431E+02 -.316E+03 0.508E+02 -.716E+02 0.317E+03 -.305E+02 0.285E+02 -.125E+01 -.202E+02 0.138E-03 -.337E-02 0.296E-03
-.470E+02 -.442E+03 -.238E+02 0.692E+02 0.463E+03 0.297E+02 -.221E+02 -.210E+02 -.587E+01 -.154E-03 -.354E-02 -.231E-03
0.259E+02 0.620E+03 0.503E+02 -.495E+02 -.641E+03 -.564E+02 0.236E+02 0.209E+02 0.618E+01 0.110E-04 0.237E-02 0.818E-05
0.261E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.565E+02 0.238E+02 0.209E+02 -.646E+01 0.719E-05 0.152E-02 -.528E-03
-.455E+02 -.449E+03 0.630E+01 0.682E+02 0.470E+03 -.131E+02 -.227E+02 -.211E+02 0.679E+01 -.186E-03 -.400E-02 -.123E-02
-.391E+01 -.202E+03 -.119E+02 0.191E+01 0.198E+03 -.590E+01 0.205E+01 0.385E+01 0.178E+02 0.134E-03 -.390E-02 0.110E-02
0.261E+02 0.622E+03 0.507E+02 -.499E+02 -.643E+03 -.571E+02 0.238E+02 0.209E+02 0.639E+01 0.539E-05 0.112E-02 -.155E-03
0.260E+02 0.618E+03 -.506E+02 -.497E+02 -.639E+03 0.566E+02 0.237E+02 0.207E+02 -.596E+01 0.347E-04 0.196E-02 0.679E-03
0.404E+02 -.863E+02 0.310E+02 -.455E+02 0.872E+02 -.356E+02 0.513E+01 -.954E+00 0.451E+01 -.661E-04 -.576E-03 -.136E-03
-.412E+02 0.109E+03 -.308E+02 0.464E+02 -.110E+03 0.354E+02 -.527E+01 0.829E+00 -.466E+01 0.105E-04 0.362E-03 0.559E-04
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.111E+03 -.358E+02 -.531E+01 0.873E+00 0.469E+01 0.216E-04 0.210E-03 -.935E-04
0.416E+02 -.855E+02 -.291E+02 -.467E+02 0.866E+02 0.336E+02 0.511E+01 -.108E+01 -.446E+01 -.397E-04 -.559E-03 -.851E-04
0.458E+02 -.120E+03 -.226E+01 -.517E+02 0.126E+03 -.599E-01 0.555E+01 -.584E+01 0.237E+01 -.103E-03 -.488E-03 0.457E-04
-.416E+02 0.109E+03 -.309E+02 0.469E+02 -.110E+03 0.356E+02 -.529E+01 0.866E+00 -.470E+01 0.214E-04 0.190E-03 -.433E-04
-.412E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.350E+02 -.528E+01 0.867E+00 0.465E+01 0.210E-04 0.340E-03 0.755E-04
-.354E+02 -.115E+03 0.222E+02 0.410E+02 0.120E+03 -.223E+02 -.564E+01 -.576E+01 0.336E-01 0.553E-04 -.544E-03 0.949E-04
0.374E+02 -.827E+02 0.296E+02 -.426E+02 0.837E+02 -.340E+02 0.514E+01 -.964E+00 0.442E+01 -.595E-04 -.531E-03 -.131E-03
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.527E+01 0.835E+00 -.467E+01 0.219E-04 0.356E-03 0.630E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.874E+00 0.470E+01 0.130E-04 0.210E-03 -.894E-04
0.349E+02 -.849E+02 -.336E+02 -.401E+02 0.859E+02 0.382E+02 0.509E+01 -.986E+00 -.448E+01 -.132E-03 -.566E-03 -.615E-04
-.416E+02 0.110E+03 -.310E+02 0.470E+02 -.110E+03 0.357E+02 -.530E+01 0.868E+00 -.469E+01 0.312E-04 0.186E-03 -.359E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.351E+02 -.527E+01 0.841E+00 0.465E+01 0.303E-04 0.337E-03 0.622E-04
0.140E+02 -.132E+03 -.174E+02 -.142E+02 0.137E+03 0.175E+02 0.978E-01 -.586E+01 0.497E-02 -.370E-03 -.148E-02 0.635E-03
0.249E+02 -.469E+03 -.353E+02 -.267E+02 0.469E+03 0.375E+02 0.181E+01 0.472E+00 -.210E+01 -.665E-03 -.470E-02 0.143E-02
-.207E+03 -.753E+03 -.644E+02 0.248E+03 0.766E+03 0.577E+02 -.418E+02 -.131E+02 0.673E+01 0.123E-02 -.387E-02 0.960E-03
-.171E+02 -.754E+03 0.342E+03 0.243E+02 0.771E+03 -.387E+03 -.727E+01 -.166E+02 0.448E+02 -.931E-03 -.463E-02 -.124E-02
0.462E+02 -.783E+03 -.333E+03 -.569E+02 0.799E+03 0.377E+03 0.108E+02 -.166E+02 -.433E+02 0.114E-03 -.351E-02 0.802E-03
0.191E+03 -.741E+03 0.445E+02 -.229E+03 0.752E+03 -.362E+02 0.383E+02 -.111E+02 -.866E+01 -.968E-03 -.389E-02 0.776E-03
0.112E+03 -.829E+03 -.161E+03 -.115E+03 0.840E+03 0.165E+03 0.359E+01 -.113E+02 -.491E+01 -.369E-02 0.165E-02 0.654E-02
-.173E+03 -.753E+03 0.249E+03 0.178E+03 0.755E+03 -.255E+03 -.542E+01 -.422E+00 0.703E+01 0.274E-02 -.286E-02 -.308E-02
-----------------------------------------------------------------------------------------------
-.715E+02 0.103E+02 0.127E+02 0.568E-13 -.102E-11 0.568E-13 0.715E+02 -.102E+02 -.127E+02 -.311E-02 -.475E-01 0.719E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50112 7.77791 0.68162 -0.004447 0.001806 0.020414
6.50426 9.75376 4.81869 -0.010449 0.006806 -0.018313
0.75321 7.77536 2.09220 -0.002350 0.000520 -0.023455
0.75481 9.70374 3.44463 -0.001410 -0.009149 0.014197
6.56134 13.71604 4.73221 -0.047326 -0.138962 -0.090120
0.79219 13.60769 3.32746 0.037944 0.046498 0.104690
6.50070 11.60724 0.71168 0.036477 -0.007996 -0.009713
6.47415 5.80713 4.79193 0.002253 0.000435 -0.012220
0.76016 11.60660 2.08955 0.019897 0.004247 -0.004853
0.72599 5.78895 3.40224 0.001341 -0.004779 0.009424
2.56542 16.68142 5.72109 -0.317207 -0.539202 -0.107654
6.50352 7.79213 6.11678 0.001001 -0.002268 0.021631
6.50669 9.71693 10.17647 0.000296 -0.022636 -0.014152
0.75546 7.80360 7.52046 0.000769 -0.013929 -0.031357
0.76210 9.78047 8.80371 -0.001387 0.000053 0.038860
6.49993 13.59707 10.29641 0.115564 0.093236 -0.147991
0.75411 13.72748 8.91614 0.031387 -0.702292 0.310160
6.51427 11.75134 6.08801 0.003552 0.010708 0.011788
6.47447 5.78727 10.21633 0.001841 -0.002663 -0.006271
0.75982 11.76239 7.50160 0.001931 0.215140 0.100129
0.72743 5.81075 8.83063 0.001553 -0.017291 0.011873
2.66890 7.77749 0.68241 0.003757 0.000391 0.016782
2.67460 9.74417 4.81269 0.003551 0.045027 -0.010308
4.58530 7.77854 2.09128 0.000311 -0.001120 -0.022517
4.59192 9.70675 3.44387 -0.001904 -0.034037 0.018909
2.71121 13.68553 4.71176 0.063607 0.023543 -0.009444
4.64388 13.63723 3.34479 -0.040614 0.035389 0.089386
2.68816 11.60602 0.72287 -0.019902 -0.003437 -0.016317
2.64237 5.80131 4.79051 0.002703 -0.003105 -0.010630
4.60158 11.62489 2.11463 -0.002658 -0.023647 -0.043773
4.55844 5.79170 3.40182 0.003689 -0.002858 0.009565
2.66916 7.78540 6.11612 0.005204 0.006108 0.020471
2.67862 9.71810 10.18105 -0.003079 -0.009754 -0.008172
4.58633 7.79684 7.51614 0.000778 0.001084 -0.023871
4.59239 9.77076 8.80199 -0.002637 0.015161 0.020149
2.68056 13.59152 10.30781 -0.128928 0.033342 -0.082730
4.58043 13.68856 8.91051 -0.040372 -0.157675 0.078445
2.68162 11.73430 6.09738 -0.028064 0.123565 -0.009482
2.64236 5.78701 10.21753 0.004471 -0.002879 -0.007809
4.59932 11.75704 7.50311 -0.007275 0.033830 0.013180
4.55803 5.80634 8.83084 0.003956 -0.004951 0.009981
4.59610 16.71588 8.04157 -0.008115 -0.240106 0.170026
2.74423 15.04844 5.63189 -0.095702 -0.129397 0.054245
0.85734 14.92931 2.29065 0.014983 0.027112 0.018583
2.55831 4.50356 5.86501 0.001188 -0.004030 0.001640
0.64056 4.48069 2.34005 0.002163 -0.005064 0.000699
2.77259 14.91114 0.50366 0.059470 0.008932 -0.000493
0.95191 15.15577 8.17307 0.256918 0.354167 -0.244107
2.55716 4.48179 0.44589 0.001372 -0.007188 -0.001272
0.64289 4.52361 7.74345 0.001367 -0.009578 -0.001857
6.53375 15.05428 5.69382 -0.034681 0.001141 0.056485
4.70715 14.93553 2.28193 0.037848 0.008775 0.024345
6.38899 4.51110 5.86845 0.001342 -0.005749 0.000513
4.47440 4.48390 2.33906 0.001689 -0.005043 0.001878
6.60703 14.92675 0.48131 -0.001138 0.005257 -0.003101
4.54741 15.07548 8.04510 0.057517 -0.032613 0.005282
6.38984 4.48257 0.44534 0.002245 -0.004912 -0.002827
4.47329 4.51773 7.74543 0.002196 -0.006495 -0.000503
0.09387 15.03317 1.63923 -0.033402 -0.013195 -0.022115
7.14979 4.42576 6.52011 0.001877 0.001221 -0.000908
1.39979 4.38997 1.68909 0.000495 0.001038 -0.000677
2.00839 15.03350 1.15158 -0.013317 -0.006374 0.010007
0.28583 15.80998 7.90592 -0.277695 0.076613 0.055789
7.14843 4.39266 1.09746 0.000449 0.000993 -0.001939
1.40496 4.43275 7.09423 0.001556 -0.002101 -0.001642
7.23860 15.73532 5.66867 0.002117 0.084475 -0.065306
3.93565 15.04092 1.63764 -0.037176 -0.005238 0.012134
3.31810 4.41760 6.51737 0.003377 0.002030 -0.001063
5.23296 4.39302 1.68717 0.000392 0.003143 0.001765
5.84469 15.03610 1.13439 -0.051321 0.047861 0.055751
3.31640 4.39174 1.09702 0.000264 0.002746 -0.000640
5.23498 4.43048 7.09503 0.001599 -0.001788 -0.000567
3.46382 18.38977 6.95630 -0.079468 -0.202812 0.130025
3.48928 17.31979 6.94646 -0.000236 0.032092 0.115339
6.15258 17.08379 7.81834 -0.208931 0.024651 -0.004264
2.78330 17.18987 4.22478 -0.021138 0.203081 0.132411
4.26113 17.23543 9.51560 0.149917 0.003302 0.027722
0.97138 16.92352 6.00850 0.265971 0.022496 -0.282071
3.35999 19.94347 7.10744 0.403300 -0.114008 -0.558355
4.37692 19.31559 5.67777 -0.097116 0.892301 0.110187
-----------------------------------------------------------------------------------
total drift: 0.007616 0.002544 0.013597
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.9885056879 eV
energy without entropy= -443.9435400615 energy(sigma->0) = -443.97351715
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.927 0.061 1.711
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.705 0.923 0.167 1.795
6 0.710 0.925 0.152 1.787
7 0.726 0.940 0.060 1.725
8 0.706 0.915 0.148 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.916 0.149 1.771
11 0.628 0.947 0.474 2.049
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.707
15 0.723 0.923 0.060 1.707
16 0.712 0.923 0.152 1.787
17 0.705 0.921 0.177 1.803
18 0.726 0.919 0.056 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.912 0.054 1.693
21 0.706 0.916 0.149 1.771
22 0.724 0.925 0.057 1.706
23 0.723 0.926 0.061 1.710
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.703 0.913 0.169 1.785
27 0.711 0.920 0.152 1.783
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 0.916 0.149 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.708
36 0.712 0.922 0.152 1.786
37 0.703 0.918 0.174 1.795
38 0.725 0.917 0.055 1.697
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.628 0.954 0.484 2.065
43 1.235 2.973 0.005 4.213
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.241 2.965 0.010 4.215
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.946 0.010 4.199
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.236 2.977 0.005 4.218
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.147 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.134 0.004 0.000 0.139
74 0.964 2.271 0.008 3.242
75 1.472 3.751 0.005 5.228
76 1.475 3.748 0.006 5.229
77 1.474 3.750 0.006 5.230
78 1.471 3.752 0.005 5.228
79 1.498 3.570 0.002 5.070
80 1.500 3.562 0.001 5.063
--------------------------------------------------
tot 61.82 110.40 5.02 177.24
total amount of memory used by VASP MPI-rank0 810232. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9217. 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): 827.972
User time (sec): 826.176
System time (sec): 1.796
Elapsed time (sec): 828.088
Maximum memory used (kb): 1600016.
Average memory used (kb): N/A
Minor page faults: 187002
Major page faults: 0
Voluntary context switches: 9288