iterations/neb0_image04_iter26_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 13:59:16
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.103 0.537 0.307- 44 1.68 9 2.36 5 2.36 26 2.37
7 0.848 0.458 0.066- 13 2.34 30 2.36 16 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.334 0.659 0.527- 76 1.59 78 1.63 43 1.65 74 1.65
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 0.813- 13 2.36 14 2.36 33 2.36 20 2.38
16 0.848 0.537 0.949- 55 1.68 7 2.36 17 2.37 37 2.37
17 0.099 0.542 0.823- 48 1.63 16 2.37 36 2.37 20 2.42
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 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 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.36 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.35 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.35 24 2.35 23 2.36
26 0.354 0.541 0.435- 43 1.63 27 2.37 6 2.37 38 2.40
27 0.606 0.538 0.308- 52 1.67 30 2.36 5 2.37 26 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.195- 25 2.34 7 2.36 27 2.36 28 2.36
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 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 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 0.348 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.597 0.540 0.823- 56 1.64 36 2.36 16 2.37 40 2.39
38 0.350 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.40
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.693- 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 2.37 34 2.39
42 0.600 0.661 0.739- 77 1.60 75 1.61 74 1.65 56 1.66
43 0.359 0.595 0.518- 26 1.63 11 1.65
44 0.112 0.590 0.212- 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 0.129 0.599 0.755- 63 0.98 17 1.63
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.852 0.594 0.526- 66 0.99 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.594 0.595 0.743- 37 1.64 42 1.66
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 0.035 0.623 0.731- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.944 0.621 0.522- 51 0.99
67 0.513 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 0.439 0.744 0.652- 79 1.00
74 0.463 0.684 0.634- 11 1.65 42 1.65
75 0.804 0.675 0.721- 42 1.61
76 0.362 0.678 0.389- 11 1.59
77 0.555 0.680 0.876- 42 1.60
78 0.128 0.669 0.555- 11 1.63
79 0.420 0.782 0.674- 73 1.00
80 0.592 0.747 0.508-
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)
0.848344800 0.307131300 0.062915140
0.848698180 0.385129940 0.444583660
0.098279670 0.306996000 0.193004350
0.098437280 0.383148920 0.317858350
0.855758800 0.541437800 0.436794550
0.103495410 0.537383240 0.307188550
0.848497220 0.458281220 0.065635670
0.844912200 0.229318080 0.442178820
0.099267910 0.458323370 0.192719640
0.094807150 0.228570660 0.313938070
0.334177700 0.659144040 0.527180500
0.848717510 0.307665760 0.564492660
0.849107580 0.383671890 0.939022910
0.098607040 0.308108950 0.693920710
0.099436620 0.386168030 0.812586980
0.848475530 0.537121880 0.949492880
0.099021230 0.542451650 0.822505830
0.850026260 0.464011690 0.561711130
0.844984290 0.228519090 0.942696500
0.099013040 0.464878600 0.692733300
0.095015150 0.229414620 0.814830070
0.348326380 0.307094730 0.062965770
0.349060430 0.384869560 0.444062230
0.598371590 0.307151030 0.192968880
0.599266300 0.383197210 0.317911490
0.354385120 0.540948100 0.435378420
0.606008720 0.538436800 0.308499650
0.350749520 0.458308560 0.066652880
0.344920960 0.229076420 0.442044450
0.600554580 0.458869150 0.194770260
0.594934130 0.228695170 0.313884110
0.348354490 0.307432640 0.564367390
0.349537300 0.383744110 0.939537270
0.598502590 0.307861630 0.693501590
0.599270440 0.385834520 0.812242600
0.348455100 0.536720640 0.950876420
0.596815780 0.540388200 0.822531690
0.349749860 0.463605260 0.562656870
0.344920110 0.228497650 0.942802060
0.600223820 0.464313950 0.692541030
0.594916110 0.229263250 0.814823610
0.600207460 0.661064260 0.738953540
0.358926610 0.594744700 0.517828990
0.111858140 0.589501910 0.211518650
0.333865840 0.177848990 0.541186410
0.083583180 0.176935090 0.215915520
0.362425010 0.588695910 0.046433070
0.129162980 0.598974580 0.754578480
0.333685710 0.176977300 0.041132880
0.083885780 0.178627770 0.714470710
0.852295020 0.594158140 0.525818810
0.614030560 0.589761410 0.211211500
0.833734860 0.178148220 0.541483960
0.583895750 0.177070170 0.215833450
0.861976010 0.589342240 0.044436990
0.593718940 0.595467420 0.743368430
0.833843250 0.177019980 0.041078540
0.583749460 0.178397930 0.714674170
0.012153700 0.593570240 0.151226690
0.933051130 0.174751160 0.601596010
0.182696940 0.173332980 0.155861260
0.262210180 0.593605000 0.106045140
0.035285580 0.623137440 0.730793530
0.932871970 0.173436210 0.101234810
0.183391760 0.175019250 0.654593900
0.943873910 0.621470120 0.521916020
0.513458150 0.593860270 0.151403530
0.433069490 0.174423070 0.601351780
0.682917030 0.173463340 0.155688660
0.762548840 0.593847500 0.104762540
0.432794480 0.173408850 0.101208910
0.683187060 0.174923540 0.654680640
0.439039810 0.743698470 0.652063250
0.463247710 0.684144940 0.634215260
0.803672780 0.674845700 0.721102230
0.362196420 0.677845350 0.388689470
0.555303850 0.680258320 0.876271460
0.127805490 0.668550320 0.555206980
0.420047590 0.781749260 0.673668260
0.591970330 0.747171620 0.507737950
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)
0.84834480 0.30713130 0.06291514
0.84869818 0.38512994 0.44458366
0.09827967 0.30699600 0.19300435
0.09843728 0.38314892 0.31785835
0.85575880 0.54143780 0.43679455
0.10349541 0.53738324 0.30718855
0.84849722 0.45828122 0.06563567
0.84491220 0.22931808 0.44217882
0.09926791 0.45832337 0.19271964
0.09480715 0.22857066 0.31393807
0.33417770 0.65914404 0.52718050
0.84871751 0.30766576 0.56449266
0.84910758 0.38367189 0.93902291
0.09860704 0.30810895 0.69392071
0.09943662 0.38616803 0.81258698
0.84847553 0.53712188 0.94949288
0.09902123 0.54245165 0.82250583
0.85002626 0.46401169 0.56171113
0.84498429 0.22851909 0.94269650
0.09901304 0.46487860 0.69273330
0.09501515 0.22941462 0.81483007
0.34832638 0.30709473 0.06296577
0.34906043 0.38486956 0.44406223
0.59837159 0.30715103 0.19296888
0.59926630 0.38319721 0.31791149
0.35438512 0.54094810 0.43537842
0.60600872 0.53843680 0.30849965
0.35074952 0.45830856 0.06665288
0.34492096 0.22907642 0.44204445
0.60055458 0.45886915 0.19477026
0.59493413 0.22869517 0.31388411
0.34835449 0.30743264 0.56436739
0.34953730 0.38374411 0.93953727
0.59850259 0.30786163 0.69350159
0.59927044 0.38583452 0.81224260
0.34845510 0.53672064 0.95087642
0.59681578 0.54038820 0.82253169
0.34974986 0.46360526 0.56265687
0.34492011 0.22849765 0.94280206
0.60022382 0.46431395 0.69254103
0.59491611 0.22926325 0.81482361
0.60020746 0.66106426 0.73895354
0.35892661 0.59474470 0.51782899
0.11185814 0.58950191 0.21151865
0.33386584 0.17784899 0.54118641
0.08358318 0.17693509 0.21591552
0.36242501 0.58869591 0.04643307
0.12916298 0.59897458 0.75457848
0.33368571 0.17697730 0.04113288
0.08388578 0.17862777 0.71447071
0.85229502 0.59415814 0.52581881
0.61403056 0.58976141 0.21121150
0.83373486 0.17814822 0.54148396
0.58389575 0.17707017 0.21583345
0.86197601 0.58934224 0.04443699
0.59371894 0.59546742 0.74336843
0.83384325 0.17701998 0.04107854
0.58374946 0.17839793 0.71467417
0.01215370 0.59357024 0.15122669
0.93305113 0.17475116 0.60159601
0.18269694 0.17333298 0.15586126
0.26221018 0.59360500 0.10604514
0.03528558 0.62313744 0.73079353
0.93287197 0.17343621 0.10123481
0.18339176 0.17501925 0.65459390
0.94387391 0.62147012 0.52191602
0.51345815 0.59386027 0.15140353
0.43306949 0.17442307 0.60135178
0.68291703 0.17346334 0.15568866
0.76254884 0.59384750 0.10476254
0.43279448 0.17340885 0.10120891
0.68318706 0.17492354 0.65468064
0.43903981 0.74369847 0.65206325
0.46324771 0.68414494 0.63421526
0.80367278 0.67484570 0.72110223
0.36219642 0.67784535 0.38868947
0.55530385 0.68025832 0.87627146
0.12780549 0.66855032 0.55520698
0.42004759 0.78174926 0.67366826
0.59197033 0.74717162 0.50773795
position of ions in cartesian coordinates (Angst):
6.50095104 7.77846873 0.68182773
6.50365902 9.75387789 4.81806872
0.75312694 7.77504210 2.09163832
0.75433472 9.70370618 3.44471358
6.55776526 13.71256201 4.73365610
0.79309568 13.60987541 3.32908219
6.50211905 11.60652183 0.71131082
6.47464668 5.80775556 4.79200684
0.76069992 11.60758933 2.08855285
0.72651667 5.78882625 3.40222849
2.56083713 16.69361379 5.71319215
6.50380715 7.79200457 6.11755372
6.50679630 9.71695102 10.17643542
0.75563561 7.80322889 7.52019915
0.76199276 9.78016876 8.80621637
6.50195283 13.60325616 10.28990121
0.75880959 13.73823898 8.91370953
6.51383623 11.75165286 6.08740956
6.47519911 5.78752018 10.21624707
0.75874683 11.77360840 7.50733088
0.72811060 5.81020055 8.83052532
2.66925988 7.77754255 0.68237642
2.67488498 9.74728345 4.81241784
4.58538133 7.77896842 2.09125392
4.59223758 9.70492918 3.44528947
2.71568861 13.70015977 4.71830914
4.64390542 13.63655808 3.34329092
2.68782865 11.60721425 0.72233459
2.64316381 5.80163523 4.79055064
4.60210980 11.62141187 2.11077595
4.55903973 5.79197961 3.40164371
2.66947529 7.78610053 6.11619614
2.67853928 9.71878008 10.18200967
4.58638520 7.79696521 7.51565704
4.59226931 9.77172222 8.80248424
2.67024628 13.59309427 10.30489499
4.57345900 13.68597963 8.91398978
2.68016815 11.74135954 6.09765879
2.64315729 5.78697718 10.21739105
4.59957516 11.75930796 7.50524720
4.55890164 5.80636692 8.83045532
4.59944979 16.74224566 8.00823164
2.75049051 15.06262322 5.61184740
0.85718011 14.92984327 2.29228260
2.55844732 4.50423909 5.86497783
0.64050627 4.48109348 2.33993263
2.77729909 14.90943036 0.50320725
0.98978883 15.16975001 8.17756318
2.55706696 4.48216250 0.44576772
0.64282512 4.52396263 7.74290485
6.53122197 15.04776789 5.69843516
4.70537758 14.93641542 2.28895394
6.38899361 4.51181745 5.86820246
4.47445152 4.48451454 2.33904321
6.60540836 14.92579944 0.48157521
4.54972761 15.08092697 8.05607695
6.38982421 4.48324342 0.44517882
4.47333049 4.51814165 7.74510980
0.09313502 15.03287861 1.63888296
7.15006411 4.42578283 6.51965238
1.40002492 4.38986572 1.68910900
2.00934283 15.03375895 1.14923875
0.27039693 15.78170343 7.91979949
7.14869119 4.39248014 1.09710796
1.40534940 4.43257253 7.09400429
7.23300016 15.73947655 5.65613961
3.93468115 15.04022397 1.64079942
3.31865481 4.41747356 6.51700559
5.23326149 4.39316724 1.68723849
5.84348802 15.03990055 1.13533888
3.31654738 4.39178722 1.09682727
5.23533076 4.43014856 7.09494431
3.36440597 18.83505619 7.06657898
3.54991353 17.32679158 6.87315567
6.15862488 17.09127717 7.81477235
2.77554739 17.16724690 4.21232885
4.25534893 17.22835826 9.49638164
0.97938625 16.93183911 6.01692240
3.21886669 19.79873811 7.30071809
4.53632784 18.92301788 5.50248818
--------------------------------------------------------------------------------------------------------
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 810204. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9189. 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 2342
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2090409E+04 (-0.1161205E+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 = 22721.97186239
-Hartree energ DENC = -36900.34318619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69443104
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00020485
eigenvalues EBANDS = -541.00125416
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2090.40900113 eV
energy without entropy = 2090.40920597 energy(sigma->0) = 2090.40906941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.2229915E+04 (-0.2137512E+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 = 22721.97186239
-Hartree energ DENC = -36900.34318619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69443104
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01022383
eigenvalues EBANDS = -2770.90603527
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.50579897 eV
energy without entropy = -139.49557514 energy(sigma->0) = -139.50239102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3265915E+03 (-0.3231198E+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 = 22721.97186239
-Hartree energ DENC = -36900.34318619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69443104
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02709390
eigenvalues EBANDS = -3097.48062055
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.09725431 eV
energy without entropy = -466.07016042 energy(sigma->0) = -466.08822302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1248902E+02 (-0.1243794E+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 = 22721.97186239
-Hartree energ DENC = -36900.34318619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69443104
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03011199
eigenvalues EBANDS = -3109.96662658
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.58627845 eV
energy without entropy = -478.55616645 energy(sigma->0) = -478.57624112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4340976E+00 (-0.4338791E+00)
number of electron 326.0000032 magnetization
augmentation part 12.2551390 magnetization
Broyden mixing:
rms(total) = 0.43126E+01 rms(broyden)= 0.43094E+01
rms(prec ) = 0.45070E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22721.97186239
-Hartree energ DENC = -36900.34318619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69443104
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03013118
eigenvalues EBANDS = -3110.40070495
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.02037600 eV
energy without entropy = -478.99024482 energy(sigma->0) = -479.01033228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.3180910E+02 (-0.1461031E+02)
number of electron 326.0000047 magnetization
augmentation part 8.4917430 magnetization
Broyden mixing:
rms(total) = 0.37599E+01 rms(broyden)= 0.37569E+01
rms(prec ) = 0.40256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6024
0.6024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22721.97186239
-Hartree energ DENC = -37297.41541357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.37718137
PAW double counting = 19966.63449942 -19297.87419961
entropy T*S EENTRO = -0.01587957
eigenvalues EBANDS = -2701.77119925
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.21127462 eV
energy without entropy = -447.19539505 energy(sigma->0) = -447.20598143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.6973261E+01 (-0.2845351E+02)
number of electron 326.0000041 magnetization
augmentation part 9.4190375 magnetization
Broyden mixing:
rms(total) = 0.20616E+01 rms(broyden)= 0.20581E+01
rms(prec ) = 0.21730E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7852
1.1592 0.4112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22721.97186239
-Hartree energ DENC = -37330.16509300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41035366
PAW double counting = 24161.90127053 -23491.87176519
entropy T*S EENTRO = -0.03281872
eigenvalues EBANDS = -2677.28021995
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.18453609 eV
energy without entropy = -454.15171737 energy(sigma->0) = -454.17359652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.5953692E+01 (-0.8420910E+00)
number of electron 326.0000043 magnetization
augmentation part 9.4958469 magnetization
Broyden mixing:
rms(total) = 0.12551E+01 rms(broyden)= 0.12547E+01
rms(prec ) = 0.13592E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1668
0.4673 0.9578 2.0754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22721.97186239
-Hartree energ DENC = -37371.15808756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.66247348
PAW double counting = 29336.09892947 -28666.65361275
entropy T*S EENTRO = -0.00671616
eigenvalues EBANDS = -2634.02756695
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.23084388 eV
energy without entropy = -448.22412772 energy(sigma->0) = -448.22860516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2399591E+01 (-0.1769094E+01)
number of electron 326.0000057 magnetization
augmentation part 8.9215407 magnetization
Broyden mixing:
rms(total) = 0.10346E+01 rms(broyden)= 0.10288E+01
rms(prec ) = 0.10989E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9445
2.0564 0.9897 0.4391 0.2926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22721.97186239
-Hartree energ DENC = -37399.80940417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.80474727
PAW double counting = 35274.62995105 -34606.26091379
entropy T*S EENTRO = 0.02221344
eigenvalues EBANDS = -2608.07158317
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83125277 eV
energy without entropy = -445.85346621 energy(sigma->0) = -445.83865725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.8594255E+00 (-0.3257103E+00)
number of electron 326.0000055 magnetization
augmentation part 8.8939167 magnetization
Broyden mixing:
rms(total) = 0.10224E+01 rms(broyden)= 0.10220E+01
rms(prec ) = 0.10877E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8849
1.9652 0.9804 0.4630 0.5079 0.5079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22721.97186239
-Hartree energ DENC = -37400.42330969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.80334872
PAW double counting = 35341.64183496 -34673.05727409
entropy T*S EENTRO = 0.02643485
eigenvalues EBANDS = -2606.81659861
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.97182727 eV
energy without entropy = -444.99826212 energy(sigma->0) = -444.98063889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.8171624E+00 (-0.3063050E+00)
number of electron 326.0000047 magnetization
augmentation part 9.2074694 magnetization
Broyden mixing:
rms(total) = 0.32671E+00 rms(broyden)= 0.32052E+00
rms(prec ) = 0.35558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9108
1.8728 0.8839 0.8839 0.6891 0.6891 0.4459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22721.97186239
-Hartree energ DENC = -37398.49650121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.27000920
PAW double counting = 34736.26574592 -34067.33694372
entropy T*S EENTRO = -0.03553278
eigenvalues EBANDS = -2607.67517883
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15466483 eV
energy without entropy = -444.11913205 energy(sigma->0) = -444.14282057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1132990E+00 (-0.3855454E+00)
number of electron 326.0000037 magnetization
augmentation part 9.1947311 magnetization
Broyden mixing:
rms(total) = 0.66566E+00 rms(broyden)= 0.65882E+00
rms(prec ) = 0.70104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8132
1.9316 0.8778 0.8778 0.6488 0.6488 0.4690 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22721.97186239
-Hartree energ DENC = -37399.55948295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.58763758
PAW double counting = 34658.72654364 -33989.53705506
entropy T*S EENTRO = -0.05421557
eigenvalues EBANDS = -2607.28512805
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26796381 eV
energy without entropy = -444.21374824 energy(sigma->0) = -444.24989195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2600721E+00 (-0.2180042E+00)
number of electron 326.0000049 magnetization
augmentation part 9.1747243 magnetization
Broyden mixing:
rms(total) = 0.26707E+00 rms(broyden)= 0.25614E+00
rms(prec ) = 0.26624E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8407
2.0592 1.1316 1.1316 0.5446 0.5446 0.5229 0.4904 0.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22721.97186239
-Hartree energ DENC = -37400.40858328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.71259676
PAW double counting = 34870.54739595 -34201.33716029
entropy T*S EENTRO = -0.04730281
eigenvalues EBANDS = -2606.32857460
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00789167 eV
energy without entropy = -443.96058886 energy(sigma->0) = -443.99212407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.6223644E-01 (-0.3522966E-01)
number of electron 326.0000042 magnetization
augmentation part 9.0942919 magnetization
Broyden mixing:
rms(total) = 0.37154E+00 rms(broyden)= 0.36871E+00
rms(prec ) = 0.38752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8376
1.8781 1.1629 1.1629 1.0532 0.5732 0.5732 0.4562 0.4562 0.2223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22721.97186239
-Hartree energ DENC = -37400.20848161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08730730
PAW double counting = 34906.47928046 -34237.16569783
entropy T*S EENTRO = -0.08949935
eigenvalues EBANDS = -2607.02677368
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07012811 eV
energy without entropy = -443.98062877 energy(sigma->0) = -444.04029500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.8768765E-01 (-0.1247612E+00)
number of electron 326.0000043 magnetization
augmentation part 9.4141550 magnetization
Broyden mixing:
rms(total) = 0.51248E+00 rms(broyden)= 0.51060E+00
rms(prec ) = 0.59148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8550
2.0980 1.1402 1.1402 1.0605 1.0605 0.5154 0.5154 0.4389 0.3629 0.2182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22721.97186239
-Hartree energ DENC = -37399.97945893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94619463
PAW double counting = 34785.90890598 -34116.52123903
entropy T*S EENTRO = -0.01675261
eigenvalues EBANDS = -2607.34920239
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15781576 eV
energy without entropy = -444.14106315 energy(sigma->0) = -444.15223156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.9153493E-01 (-0.2397060E+00)
number of electron 326.0000048 magnetization
augmentation part 9.0905756 magnetization
Broyden mixing:
rms(total) = 0.22572E+00 rms(broyden)= 0.22189E+00
rms(prec ) = 0.25027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8742
2.1446 2.1446 1.0420 0.8508 0.8508 0.6843 0.4861 0.4772 0.4772 0.2655
0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22721.97186239
-Hartree energ DENC = -37397.78923347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22806930
PAW double counting = 34942.07285712 -34272.70462737
entropy T*S EENTRO = -0.07454784
eigenvalues EBANDS = -2609.65253516
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.06628083 eV
energy without entropy = -443.99173298 energy(sigma->0) = -444.04143155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1677638E-01 (-0.3426942E-01)
number of electron 326.0000044 magnetization
augmentation part 9.2152929 magnetization
Broyden mixing:
rms(total) = 0.20799E+00 rms(broyden)= 0.20726E+00
rms(prec ) = 0.22175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8899
2.4639 1.4366 1.4366 0.9714 0.9714 0.7390 0.7390 0.4957 0.4957 0.4650
0.2655 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22721.97186239
-Hartree energ DENC = -37397.13886307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23257983
PAW double counting = 34815.22992771 -34145.73782672
entropy T*S EENTRO = -0.08725488
eigenvalues EBANDS = -2610.40180391
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04950445 eV
energy without entropy = -443.96224957 energy(sigma->0) = -444.02041949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1420313E-01 (-0.1940771E-01)
number of electron 326.0000046 magnetization
augmentation part 9.1270004 magnetization
Broyden mixing:
rms(total) = 0.14239E+00 rms(broyden)= 0.14120E+00
rms(prec ) = 0.15821E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9266
2.5771 1.7854 1.7854 0.8136 0.8136 0.9350 0.9350 0.4840 0.4840 0.5072
0.4677 0.2610 0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22721.97186239
-Hartree energ DENC = -37397.76676786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35598855
PAW double counting = 34918.21328182 -34248.75126335
entropy T*S EENTRO = -0.07326346
eigenvalues EBANDS = -2609.86701361
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.03530132 eV
energy without entropy = -443.96203786 energy(sigma->0) = -444.01088017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1668625E-01 (-0.1322132E-02)
number of electron 326.0000048 magnetization
augmentation part 9.1275668 magnetization
Broyden mixing:
rms(total) = 0.13856E+00 rms(broyden)= 0.13808E+00
rms(prec ) = 0.15639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9295
2.5946 1.8231 1.8231 0.8578 0.8578 0.9275 0.9275 0.5007 0.5007 0.6376
0.6376 0.4645 0.2629 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22721.97186239
-Hartree energ DENC = -37397.79251467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41057289
PAW double counting = 34956.02039920 -34286.56996175
entropy T*S EENTRO = -0.06326089
eigenvalues EBANDS = -2609.91095895
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05198757 eV
energy without entropy = -443.98872668 energy(sigma->0) = -444.03090061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.5376816E-02 (-0.2304366E-02)
number of electron 326.0000047 magnetization
augmentation part 9.1633432 magnetization
Broyden mixing:
rms(total) = 0.51240E-01 rms(broyden)= 0.50992E-01
rms(prec ) = 0.59033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9788
2.6623 1.9862 1.9862 0.9944 0.9944 0.8899 0.8899 0.8878 0.8878 0.4963
0.4963 0.5842 0.4664 0.2626 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22721.97186239
-Hartree energ DENC = -37397.21777195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38244678
PAW double counting = 34910.24654199 -34240.77818282
entropy T*S EENTRO = -0.07007305
eigenvalues EBANDS = -2610.46330831
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04661076 eV
energy without entropy = -443.97653771 energy(sigma->0) = -444.02325307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.4075047E-02 (-0.7359785E-03)
number of electron 326.0000047 magnetization
augmentation part 9.1863428 magnetization
Broyden mixing:
rms(total) = 0.23778E-01 rms(broyden)= 0.23478E-01
rms(prec ) = 0.25491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0201
2.9582 2.1341 2.1341 1.1812 1.1812 0.8354 0.8354 0.9213 0.9213 0.4969
0.4969 0.4661 0.6502 0.6502 0.2626 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22721.97186239
-Hartree energ DENC = -37396.93146552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37359884
PAW double counting = 34901.47333842 -34232.00116761
entropy T*S EENTRO = -0.07053098
eigenvalues EBANDS = -2610.74819556
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05068580 eV
energy without entropy = -443.98015482 energy(sigma->0) = -444.02717548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.3244969E-02 (-0.3776850E-03)
number of electron 326.0000046 magnetization
augmentation part 9.1995708 magnetization
Broyden mixing:
rms(total) = 0.22806E-01 rms(broyden)= 0.22573E-01
rms(prec ) = 0.26491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0612
3.4737 2.2369 2.2369 1.2195 1.2195 0.8455 0.8455 0.9750 0.8490 0.8490
0.4968 0.4968 0.7676 0.4661 0.6029 0.2626 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22721.97186239
-Hartree energ DENC = -37396.77395979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38206610
PAW double counting = 34894.98359704 -34225.51071262
entropy T*S EENTRO = -0.07382408
eigenvalues EBANDS = -2610.91483402
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05393077 eV
energy without entropy = -443.98010670 energy(sigma->0) = -444.02932275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2260991E-02 (-0.8108339E-04)
number of electron 326.0000047 magnetization
augmentation part 9.2012561 magnetization
Broyden mixing:
rms(total) = 0.26803E-01 rms(broyden)= 0.26785E-01
rms(prec ) = 0.30542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0731
3.5199 2.5582 1.6695 1.3670 1.3670 1.1966 0.8446 0.8446 0.9076 0.9076
0.8915 0.4969 0.4969 0.7019 0.6195 0.4662 0.2626 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22721.97186239
-Hartree energ DENC = -37396.58487413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38441707
PAW double counting = 34897.36807863 -34227.89774940
entropy T*S EENTRO = -0.07248717
eigenvalues EBANDS = -2611.10731335
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05619176 eV
energy without entropy = -443.98370459 energy(sigma->0) = -444.03202937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1060853E-02 (-0.4605242E-04)
number of electron 326.0000046 magnetization
augmentation part 9.2023511 magnetization
Broyden mixing:
rms(total) = 0.31353E-01 rms(broyden)= 0.31255E-01
rms(prec ) = 0.35733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1477
4.3189 2.4817 2.1569 1.5820 1.5820 0.9935 0.9935 0.8501 0.8501 0.9651
0.9651 0.8345 0.4968 0.4968 0.6951 0.6170 0.4662 0.2626 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22721.97186239
-Hartree energ DENC = -37396.25895035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37601697
PAW double counting = 34891.64422009 -34222.17374650
entropy T*S EENTRO = -0.07519915
eigenvalues EBANDS = -2611.42333028
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05725262 eV
energy without entropy = -443.98205347 energy(sigma->0) = -444.03218623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.5446560E-03 (-0.2289489E-03)
number of electron 326.0000047 magnetization
augmentation part 9.1887700 magnetization
Broyden mixing:
rms(total) = 0.39334E-02 rms(broyden)= 0.32383E-02
rms(prec ) = 0.35956E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1800
4.6203 2.7608 2.0023 1.5593 1.5593 1.2737 1.1465 1.1465 0.8492 0.8492
0.8983 0.8983 0.4968 0.4968 0.7488 0.7488 0.6190 0.4662 0.2626 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22721.97186239
-Hartree energ DENC = -37396.01856537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38429792
PAW double counting = 34902.87720482 -34233.41206339
entropy T*S EENTRO = -0.07321965
eigenvalues EBANDS = -2611.66918820
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05779727 eV
energy without entropy = -443.98457763 energy(sigma->0) = -444.03339072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.7565786E-03 (-0.2101784E-04)
number of electron 326.0000047 magnetization
augmentation part 9.1890218 magnetization
Broyden mixing:
rms(total) = 0.25512E-02 rms(broyden)= 0.25232E-02
rms(prec ) = 0.26753E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
4.8150 2.7394 1.8532 1.8532 1.4298 1.4298 0.9622 0.9622 0.8490 0.8490
0.9880 0.9880 0.9542 0.4968 0.4968 0.6632 0.6632 0.6216 0.4662 0.2626
0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22721.97186239
-Hartree energ DENC = -37395.81595170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37863197
PAW double counting = 34902.30613979 -34232.84082081
entropy T*S EENTRO = -0.07357930
eigenvalues EBANDS = -2611.86671039
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05855385 eV
energy without entropy = -443.98497455 energy(sigma->0) = -444.03402742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.1376273E-03 (-0.2265187E-05)
number of electron 326.0000047 magnetization
augmentation part 9.1887790 magnetization
Broyden mixing:
rms(total) = 0.30492E-02 rms(broyden)= 0.30421E-02
rms(prec ) = 0.31935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2486
5.7963 2.8436 2.0240 2.0240 1.5168 1.5168 1.1540 1.1540 1.1632 0.8489
0.8489 0.8802 0.8802 0.4968 0.4968 0.8313 0.7239 0.7239 0.4662 0.6180
0.2626 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22721.97186239
-Hartree energ DENC = -37395.77265624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37842116
PAW double counting = 34901.73720534 -34232.27133065
entropy T*S EENTRO = -0.07367861
eigenvalues EBANDS = -2611.91038908
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05869148 eV
energy without entropy = -443.98501287 energy(sigma->0) = -444.03413194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2127787E-03 (-0.7191199E-05)
number of electron 326.0000047 magnetization
augmentation part 9.1883147 magnetization
Broyden mixing:
rms(total) = 0.20682E-02 rms(broyden)= 0.20596E-02
rms(prec ) = 0.22846E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2658
6.2541 2.9526 2.2432 2.2432 1.6832 1.6832 1.0478 1.0478 0.8500 0.8500
0.8839 0.8839 0.9952 0.4968 0.4968 0.7738 0.7738 0.7047 0.7047 0.4662
0.6183 0.2626 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22721.97186239
-Hartree energ DENC = -37395.72723396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38027462
PAW double counting = 34902.95905239 -34233.49302297
entropy T*S EENTRO = -0.07344645
eigenvalues EBANDS = -2611.95826449
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05890426 eV
energy without entropy = -443.98545781 energy(sigma->0) = -444.03442211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.4168997E-04 (-0.1316794E-05)
number of electron 326.0000047 magnetization
augmentation part 9.1887517 magnetization
Broyden mixing:
rms(total) = 0.20214E-02 rms(broyden)= 0.20182E-02
rms(prec ) = 0.21016E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
6.4200 3.1505 2.4426 1.7807 1.7807 1.8866 1.0531 1.0531 0.8495 0.8495
0.9567 0.9567 1.0372 0.8599 0.8599 0.4968 0.4968 0.7245 0.7245 0.7056
0.6193 0.4662 0.2626 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22721.97186239
-Hartree energ DENC = -37395.71483419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38005113
PAW double counting = 34902.55056416 -34233.08458148
entropy T*S EENTRO = -0.07362975
eigenvalues EBANDS = -2611.97025242
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05894595 eV
energy without entropy = -443.98531620 energy(sigma->0) = -444.03440270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.3521210E-04 (-0.1922194E-05)
number of electron 326.0000047 magnetization
augmentation part 9.1878810 magnetization
Broyden mixing:
rms(total) = 0.23932E-02 rms(broyden)= 0.23863E-02
rms(prec ) = 0.27097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
6.7096 3.1926 2.4097 1.7530 1.7530 1.7387 1.1655 1.1655 1.0093 1.0093
1.1486 0.8484 0.8484 0.8970 0.8970 0.4968 0.4968 0.7910 0.7910 0.7267
0.7267 0.4662 0.6181 0.2626 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22721.97186239
-Hartree energ DENC = -37395.69963623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38032710
PAW double counting = 34903.08817965 -34233.62262618
entropy T*S EENTRO = -0.07344501
eigenvalues EBANDS = -2611.98551709
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05898116 eV
energy without entropy = -443.98553615 energy(sigma->0) = -444.03449949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1923683E-04 (-0.4246540E-06)
number of electron 326.0000047 magnetization
augmentation part 9.1883666 magnetization
Broyden mixing:
rms(total) = 0.12957E-02 rms(broyden)= 0.12919E-02
rms(prec ) = 0.14766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3193
7.2072 3.2214 2.4474 2.0641 1.7779 1.7779 1.3195 1.3195 1.0513 1.0513
0.8489 0.8489 0.9719 0.9719 0.9188 0.9188 0.4968 0.4968 0.8108 0.8108
0.7127 0.7127 0.4662 0.6179 0.2626 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22721.97186239
-Hartree energ DENC = -37395.68483601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37952468
PAW double counting = 34902.86178601 -34233.39611070
entropy T*S EENTRO = -0.07340289
eigenvalues EBANDS = -2611.99969808
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05900040 eV
energy without entropy = -443.98559750 energy(sigma->0) = -444.03453277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2756453E-04 (-0.3936982E-06)
number of electron 326.0000047 magnetization
augmentation part 9.1889517 magnetization
Broyden mixing:
rms(total) = 0.54989E-03 rms(broyden)= 0.53549E-03
rms(prec ) = 0.57794E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3305
7.3341 3.4199 2.5519 2.0252 2.0252 1.5043 1.5043 1.2211 1.2211 1.0256
1.0256 0.8488 0.8488 0.9047 0.9047 0.9896 0.9896 0.4968 0.4968 0.8089
0.8089 0.7114 0.7114 0.4662 0.6180 0.2626 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22721.97186239
-Hartree energ DENC = -37395.66728871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37889859
PAW double counting = 34902.31991343 -34232.85380143
entropy T*S EENTRO = -0.07334580
eigenvalues EBANDS = -2612.01714064
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05902796 eV
energy without entropy = -443.98568217 energy(sigma->0) = -444.03457936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1016759E-04 (-0.8313264E-07)
number of electron 326.0000047 magnetization
augmentation part 9.1890912 magnetization
Broyden mixing:
rms(total) = 0.37349E-03 rms(broyden)= 0.37170E-03
rms(prec ) = 0.38856E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3677
7.5079 3.4716 2.7414 2.1314 2.1314 1.6502 1.6502 1.4348 1.4348 1.0582
1.0582 0.8490 0.8490 1.0432 0.9307 0.9307 0.9247 0.9247 0.4968 0.4968
0.7985 0.7985 0.4662 0.7189 0.7189 0.6180 0.2626 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22721.97186239
-Hartree energ DENC = -37395.66914428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37920700
PAW double counting = 34902.36509940 -34232.89908188
entropy T*S EENTRO = -0.07337526
eigenvalues EBANDS = -2612.01547971
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05903813 eV
energy without entropy = -443.98566287 energy(sigma->0) = -444.03457971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.8881198E-05 (-0.2080587E-06)
number of electron 326.0000047 magnetization
augmentation part 9.1890912 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22721.97186239
-Hartree energ DENC = -37395.66628365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37935281
PAW double counting = 34902.30544451 -34232.83947373
entropy T*S EENTRO = -0.07341724
eigenvalues EBANDS = -2612.01840630
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05904701 eV
energy without entropy = -443.98562977 energy(sigma->0) = -444.03457460
--------------------------------------------------------------------------------------------------------
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 -89.9279 2 -89.9576 3 -89.9283 4 -89.9307 5 -90.0797
6 -90.1000 7 -89.8173 8 -90.2713 9 -89.8122 10 -90.2634
11 -90.3022 12 -89.9057 13 -89.9329 14 -89.9150 15 -89.9849
16 -90.0909 17 -90.0757 18 -89.9089 19 -90.2592 20 -89.9200
21 -90.2702 22 -89.9271 23 -89.9731 24 -89.9283 25 -89.9264
26 -90.1507 27 -90.0800 28 -89.7800 29 -90.2746 30 -89.8040
31 -90.2644 32 -89.9111 33 -89.9345 34 -89.9111 35 -89.9778
36 -90.0222 37 -90.1363 38 -89.9312 39 -90.2593 40 -89.9396
41 -90.2696 42 -90.2491 43 -76.5649 44 -76.8591 45 -77.0395
46 -77.0411 47 -76.7664 48 -76.6913 49 -77.0404 50 -77.0426
51 -76.5621 52 -76.8068 53 -77.0342 54 -77.0394 55 -76.8407
56 -76.5099 57 -77.0402 58 -77.0368 59 -40.0531 60 -40.3400
61 -40.3710 62 -39.9631 63 -40.4825 64 -40.3669 65 -40.3455
66 -40.2883 67 -39.9518 68 -40.3475 69 -40.3672 70 -40.0096
71 -40.3699 72 -40.3395 73 -37.3017 74 -68.1537 75 -80.6167
76 -80.2688 77 -80.2879 78 -80.9776 79 -77.8026 80 -77.6972
E-fermi : -0.9830 XC(G=0): -5.5464 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1753 2.00000
2 -24.9055 2.00000
3 -24.4075 2.00000
4 -24.3098 2.00000
5 -21.9598 2.00000
6 -21.7803 2.00000
7 -21.7364 2.00000
8 -21.6346 2.00000
9 -21.2476 2.00000
10 -21.2475 2.00000
11 -21.2452 2.00000
12 -21.2439 2.00000
13 -21.0632 2.00000
14 -21.0324 2.00000
15 -21.0170 2.00000
16 -20.8209 2.00000
17 -20.8080 2.00000
18 -20.7477 2.00000
19 -20.6459 2.00000
20 -20.5109 2.00000
21 -20.4546 2.00000
22 -20.3822 2.00000
23 -15.4671 2.00000
24 -12.4384 2.00000
25 -11.7472 2.00000
26 -11.4376 2.00000
27 -11.3627 2.00000
28 -10.9998 2.00000
29 -10.9829 2.00000
30 -10.8051 2.00000
31 -10.6705 2.00000
32 -10.4988 2.00000
33 -10.4757 2.00000
34 -10.3697 2.00000
35 -10.3665 2.00000
36 -10.2586 2.00000
37 -10.2273 2.00000
38 -10.1409 2.00000
39 -10.1161 2.00000
40 -10.1042 2.00000
41 -9.7720 2.00000
42 -9.7235 2.00000
43 -9.7034 2.00000
44 -9.6904 2.00000
45 -9.5567 2.00000
46 -9.3935 2.00000
47 -9.3439 2.00000
48 -9.2302 2.00000
49 -9.1489 2.00000
50 -8.9273 2.00000
51 -8.9083 2.00000
52 -8.7618 2.00000
53 -8.7315 2.00000
54 -8.5299 2.00000
55 -8.3664 2.00000
56 -8.1763 2.00000
57 -8.0681 2.00000
58 -7.9568 2.00000
59 -7.8706 2.00000
60 -7.8549 2.00000
61 -7.7434 2.00000
62 -7.7072 2.00000
63 -7.6265 2.00000
64 -7.5133 2.00000
65 -7.1974 2.00000
66 -7.1063 2.00000
67 -7.0493 2.00000
68 -7.0030 2.00000
69 -6.9454 2.00000
70 -6.9280 2.00000
71 -6.8859 2.00000
72 -6.8264 2.00000
73 -6.7707 2.00000
74 -6.7042 2.00000
75 -6.6249 2.00000
76 -6.5881 2.00000
77 -6.4592 2.00000
78 -6.3508 2.00000
79 -6.3000 2.00000
80 -6.1348 2.00000
81 -6.0008 2.00000
82 -5.9010 2.00000
83 -5.8212 2.00000
84 -5.7836 2.00000
85 -5.7544 2.00000
86 -5.7301 2.00000
87 -5.6547 2.00000
88 -5.6164 2.00000
89 -5.5668 2.00000
90 -5.4510 2.00000
91 -5.3982 2.00000
92 -5.3029 2.00000
93 -5.2028 2.00000
94 -5.1251 2.00000
95 -5.0995 2.00000
96 -5.0665 2.00000
97 -5.0649 2.00000
98 -5.0057 2.00000
99 -4.9158 2.00000
100 -4.8551 2.00000
101 -4.8053 2.00000
102 -4.7895 2.00000
103 -4.7655 2.00000
104 -4.7361 2.00000
105 -4.7052 2.00000
106 -4.6844 2.00000
107 -4.6346 2.00000
108 -4.6142 2.00000
109 -4.5759 2.00000
110 -4.5492 2.00000
111 -4.5083 2.00000
112 -4.4766 2.00000
113 -4.4466 2.00000
114 -4.4407 2.00000
115 -4.3699 2.00000
116 -4.2792 2.00000
117 -4.2317 2.00000
118 -4.1883 2.00000
119 -4.1846 2.00000
120 -4.1038 2.00000
121 -4.0695 2.00000
122 -4.0662 2.00000
123 -3.8233 2.00000
124 -3.8065 2.00000
125 -3.7801 2.00000
126 -3.7678 2.00000
127 -3.6480 2.00000
128 -3.5968 2.00000
129 -3.5638 2.00000
130 -3.5536 2.00000
131 -3.5377 2.00000
132 -3.5127 2.00000
133 -3.2757 2.00000
134 -3.2291 2.00000
135 -2.9536 2.00000
136 -2.7107 2.00000
137 -2.6964 2.00000
138 -2.6255 2.00000
139 -2.5344 2.00000
140 -2.4116 2.00000
141 -2.3989 2.00000
142 -2.3919 2.00000
143 -2.3835 2.00000
144 -2.3679 2.00000
145 -2.3209 2.00000
146 -2.3091 2.00000
147 -2.2927 2.00000
148 -2.2471 2.00000
149 -2.2066 2.00000
150 -2.1682 2.00000
151 -2.0411 2.00000
152 -2.0262 2.00000
153 -2.0163 2.00000
154 -1.9681 2.00000
155 -1.8709 2.00000
156 -1.8116 2.00000
157 -1.7072 2.00000
158 -1.5233 2.00090
159 -1.4200 2.00840
160 -1.2455 2.06880
161 -1.0853 1.75255
162 -1.0436 1.48781
163 -0.9804 0.97791
164 -0.7215 -0.06903
165 0.2293 -0.00000
166 0.5539 -0.00000
167 0.5600 -0.00000
168 0.6222 -0.00000
169 0.6292 -0.00000
170 0.6302 -0.00000
171 0.8131 -0.00000
172 0.8359 -0.00000
173 0.8836 -0.00000
174 0.9192 -0.00000
175 0.9802 -0.00000
176 1.1209 -0.00000
177 1.1392 -0.00000
178 1.2899 -0.00000
179 1.4906 -0.00000
180 1.5187 -0.00000
181 1.6307 -0.00000
182 1.6368 -0.00000
183 1.9924 -0.00000
184 1.9982 -0.00000
185 2.0583 -0.00000
186 2.1385 -0.00000
187 2.1784 -0.00000
188 2.1993 -0.00000
189 2.3220 -0.00000
190 2.3630 -0.00000
191 2.3819 -0.00000
192 2.4038 -0.00000
193 2.4424 -0.00000
194 2.4743 -0.00000
195 2.5076 -0.00000
196 2.7250 -0.00000
197 2.7303 -0.00000
198 2.7882 -0.00000
199 2.9144 -0.00000
200 3.0644 -0.00000
201 3.0892 -0.00000
202 3.0982 -0.00000
203 3.1149 -0.00000
204 3.1213 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1742 2.00000
2 -24.9053 2.00000
3 -24.4068 2.00000
4 -24.3094 2.00000
5 -21.9591 2.00000
6 -21.6234 2.00000
7 -21.6207 2.00000
8 -21.5897 2.00000
9 -21.5874 2.00000
10 -21.4834 2.00000
11 -21.4382 2.00000
12 -21.0159 2.00000
13 -20.9291 2.00000
14 -20.9263 2.00000
15 -20.8900 2.00000
16 -20.8866 2.00000
17 -20.8232 2.00000
18 -20.6741 2.00000
19 -20.6474 2.00000
20 -20.6213 2.00000
21 -20.4731 2.00000
22 -20.3815 2.00000
23 -15.4663 2.00000
24 -11.9110 2.00000
25 -11.9023 2.00000
26 -11.2648 2.00000
27 -11.2620 2.00000
28 -11.0407 2.00000
29 -11.0160 2.00000
30 -10.9017 2.00000
31 -10.8931 2.00000
32 -10.7816 2.00000
33 -10.6917 2.00000
34 -10.5983 2.00000
35 -10.5823 2.00000
36 -10.4101 2.00000
37 -10.3661 2.00000
38 -10.3581 2.00000
39 -10.3196 2.00000
40 -9.7849 2.00000
41 -9.7599 2.00000
42 -9.7360 2.00000
43 -9.6348 2.00000
44 -9.6260 2.00000
45 -9.4808 2.00000
46 -9.4637 2.00000
47 -9.4614 2.00000
48 -9.4221 2.00000
49 -9.3615 2.00000
50 -8.7436 2.00000
51 -8.7378 2.00000
52 -8.6763 2.00000
53 -8.5360 2.00000
54 -8.5242 2.00000
55 -8.4385 2.00000
56 -8.3250 2.00000
57 -8.1113 2.00000
58 -7.8763 2.00000
59 -7.7907 2.00000
60 -7.6172 2.00000
61 -7.6087 2.00000
62 -7.5327 2.00000
63 -7.5113 2.00000
64 -7.3821 2.00000
65 -7.2646 2.00000
66 -7.0042 2.00000
67 -6.9491 2.00000
68 -6.8855 2.00000
69 -6.7731 2.00000
70 -6.7303 2.00000
71 -6.7112 2.00000
72 -6.6344 2.00000
73 -6.5684 2.00000
74 -6.4245 2.00000
75 -6.1933 2.00000
76 -6.0972 2.00000
77 -6.0851 2.00000
78 -6.0378 2.00000
79 -5.9917 2.00000
80 -5.9393 2.00000
81 -5.8656 2.00000
82 -5.8382 2.00000
83 -5.7208 2.00000
84 -5.6790 2.00000
85 -5.6391 2.00000
86 -5.5499 2.00000
87 -5.5325 2.00000
88 -5.5076 2.00000
89 -5.4657 2.00000
90 -5.4416 2.00000
91 -5.4269 2.00000
92 -5.3588 2.00000
93 -5.3164 2.00000
94 -5.2514 2.00000
95 -5.2275 2.00000
96 -5.1794 2.00000
97 -5.0748 2.00000
98 -5.0543 2.00000
99 -5.0081 2.00000
100 -4.9939 2.00000
101 -4.9608 2.00000
102 -4.9303 2.00000
103 -4.9082 2.00000
104 -4.7625 2.00000
105 -4.7435 2.00000
106 -4.7222 2.00000
107 -4.7152 2.00000
108 -4.6831 2.00000
109 -4.5945 2.00000
110 -4.5826 2.00000
111 -4.5666 2.00000
112 -4.4847 2.00000
113 -4.4506 2.00000
114 -4.3970 2.00000
115 -4.3764 2.00000
116 -4.2918 2.00000
117 -4.2760 2.00000
118 -4.2300 2.00000
119 -4.2127 2.00000
120 -4.1370 2.00000
121 -4.1014 2.00000
122 -4.0447 2.00000
123 -4.0011 2.00000
124 -3.9587 2.00000
125 -3.9268 2.00000
126 -3.8976 2.00000
127 -3.8748 2.00000
128 -3.7490 2.00000
129 -3.7150 2.00000
130 -3.5184 2.00000
131 -3.4964 2.00000
132 -3.4242 2.00000
133 -3.4109 2.00000
134 -3.3335 2.00000
135 -3.3260 2.00000
136 -3.1643 2.00000
137 -3.1610 2.00000
138 -3.1504 2.00000
139 -3.0963 2.00000
140 -2.9871 2.00000
141 -2.9577 2.00000
142 -2.9085 2.00000
143 -2.7498 2.00000
144 -2.6800 2.00000
145 -2.4143 2.00000
146 -2.4092 2.00000
147 -2.3928 2.00000
148 -2.2998 2.00000
149 -2.2906 2.00000
150 -2.2301 2.00000
151 -2.2252 2.00000
152 -2.1300 2.00000
153 -2.1178 2.00000
154 -2.0436 2.00000
155 -2.0096 2.00000
156 -1.9797 2.00000
157 -1.9610 2.00000
158 -1.9091 2.00000
159 -1.8926 2.00000
160 -1.7645 2.00000
161 -1.7481 2.00000
162 -1.4177 2.00877
163 -1.0819 1.73393
164 -0.9904 1.06218
165 0.3002 -0.00000
166 0.3151 -0.00000
167 0.7704 -0.00000
168 0.7792 -0.00000
169 1.4584 -0.00000
170 1.4893 -0.00000
171 1.5446 -0.00000
172 1.5511 -0.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 144.55666 144.55666 144.55666
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Hartree 33143.51692-27909.51994 32161.38667 71.67046 -47.20807 -51.07621
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Total -5.0094280 -17.8160448 -17.5313312 -0.9017600 0.3396622 -0.2169991
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VOLUME and BASIS-vectors are now :
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0.371E+02 -.823E+02 0.301E+02 -.422E+02 0.832E+02 -.344E+02 0.509E+01 -.954E+00 0.440E+01 0.274E-03 -.120E-02 0.204E-03
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-.416E+02 0.110E+03 0.311E+02 0.468E+02 -.111E+03 -.357E+02 -.529E+01 0.878E+00 0.469E+01 0.191E-04 0.510E-03 -.623E-04
0.349E+02 -.851E+02 -.334E+02 -.400E+02 0.862E+02 0.379E+02 0.508E+01 -.102E+01 -.447E+01 -.433E-04 -.115E-02 0.590E-05
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0.639E+01 -.598E+02 -.308E+01 -.559E+01 0.550E+02 0.172E+01 -.912E+00 0.563E+01 0.151E+01 -.119E-02 -.129E-02 0.163E-02
0.187E+02 -.486E+03 -.299E+02 -.207E+02 0.498E+03 0.316E+02 0.210E+01 -.107E+02 -.188E+01 -.323E-02 -.111E-01 0.490E-02
-.211E+03 -.753E+03 -.744E+02 0.254E+03 0.766E+03 0.683E+02 -.423E+02 -.133E+02 0.610E+01 0.305E-02 -.939E-02 0.409E-02
-.126E+01 -.754E+03 0.350E+03 0.926E+01 0.771E+03 -.396E+03 -.816E+01 -.164E+02 0.452E+02 -.467E-02 -.114E-01 -.641E-02
0.465E+02 -.780E+03 -.335E+03 -.571E+02 0.796E+03 0.378E+03 0.106E+02 -.158E+02 -.435E+02 0.774E-03 -.827E-02 0.305E-02
0.191E+03 -.742E+03 0.394E+02 -.231E+03 0.754E+03 -.306E+02 0.393E+02 -.116E+02 -.898E+01 -.205E-02 -.913E-02 -.318E-03
0.882E+02 -.864E+03 -.126E+03 -.934E+02 0.906E+03 0.135E+03 0.502E+01 -.421E+02 -.831E+01 -.613E-02 0.395E-02 0.934E-02
-.160E+03 -.811E+03 0.219E+03 0.162E+03 0.816E+03 -.222E+03 -.221E+01 -.478E+01 0.257E+01 0.252E-02 -.366E-02 -.331E-02
-----------------------------------------------------------------------------------------------
-.709E+02 0.526E+02 0.195E+02 -.142E-12 0.909E-12 -.142E-12 0.709E+02 -.525E+02 -.195E+02 -.109E-01 -.103E+00 0.151E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50095 7.77847 0.68183 -0.002711 -0.001466 0.001981
6.50366 9.75388 4.81807 0.007203 -0.003874 0.002938
0.75313 7.77504 2.09164 -0.000181 0.005327 0.000903
0.75433 9.70371 3.44471 0.005438 -0.001471 0.001736
6.55777 13.71256 4.73366 -0.013819 -0.080402 -0.020744
0.79310 13.60988 3.32908 0.053472 0.034875 0.027673
6.50212 11.60652 0.71131 0.047121 0.044062 -0.062355
6.47465 5.80776 4.79201 0.001665 -0.007762 0.006054
0.76070 11.60759 2.08855 0.018167 0.004160 0.031445
0.72652 5.78883 3.40223 0.000480 -0.007918 -0.008493
2.56084 16.69361 5.71319 0.034962 -0.127351 -0.600722
6.50381 7.79200 6.11755 -0.001350 0.005235 -0.000791
6.50680 9.71695 10.17644 -0.005772 -0.029061 -0.003863
0.75564 7.80323 7.52020 0.003950 0.001977 -0.010483
0.76199 9.78017 8.80622 0.001458 0.040223 -0.007909
6.50195 13.60326 10.28990 0.098174 0.066939 -0.054136
0.75881 13.73824 8.91371 0.024739 -0.745591 0.299328
6.51384 11.75165 6.08741 0.005554 -0.001572 0.029663
6.47520 5.78752 10.21625 -0.001987 -0.005874 0.011845
0.75875 11.77361 7.50733 0.011389 0.125547 0.074399
0.72811 5.81020 8.83053 -0.000474 -0.017811 -0.002291
2.66926 7.77754 0.68238 0.002141 0.001758 0.003272
2.67488 9.74728 4.81242 -0.010641 0.048193 0.015523
4.58538 7.77897 2.09125 -0.000226 -0.013861 -0.006278
4.59224 9.70493 3.44529 -0.008399 -0.010948 -0.002220
2.71569 13.70016 4.71831 0.000073 -0.182956 -0.076197
4.64391 13.63656 3.34329 -0.048426 0.006528 0.026309
2.68783 11.60721 0.72233 -0.031002 -0.001601 -0.033275
2.64316 5.80164 4.79055 -0.000122 -0.006557 0.003746
4.60211 11.62141 2.11078 -0.010414 0.005338 -0.005476
4.55904 5.79198 3.40164 0.002059 -0.008232 -0.007106
2.66948 7.78610 6.11620 0.004536 0.021827 -0.004445
2.67854 9.71878 10.18201 0.000133 -0.015226 -0.005728
4.58639 7.79697 7.51566 0.000357 0.007427 0.005078
4.59227 9.77172 8.80248 -0.004340 0.002117 0.006119
2.67025 13.59309 10.30489 -0.007635 0.014134 0.042986
4.57346 13.68598 8.91399 -0.030953 0.129095 -0.096090
2.68017 11.74136 6.09766 -0.020143 0.113153 -0.020400
2.64316 5.78698 10.21739 0.004089 -0.010447 0.008185
4.59958 11.75931 7.50525 -0.018818 0.012520 0.002250
4.55890 5.80637 8.83046 0.000146 -0.008230 -0.007514
4.59945 16.74225 8.00823 0.474301 -0.486236 0.542000
2.75049 15.06262 5.61185 -0.230936 -0.363941 0.194400
0.85718 14.92984 2.29228 -0.036136 0.002956 -0.021235
2.55845 4.50424 5.86498 0.006960 0.006351 0.001134
0.64051 4.48109 2.33993 0.007612 0.003302 0.002059
2.77730 14.90943 0.50321 -0.039641 -0.015120 0.042051
0.98979 15.16975 8.17756 -0.127994 0.526960 -0.309929
2.55707 4.48216 0.44577 0.007818 0.003884 -0.001372
0.64283 4.52396 7.74290 0.007592 0.000471 0.000369
6.53122 15.04777 5.69844 0.200538 0.126323 0.046575
4.70538 14.93642 2.28895 0.010068 0.009846 -0.055559
6.38899 4.51182 5.86820 0.005986 0.003398 -0.000370
4.47445 4.48451 2.33904 0.007386 0.003857 0.002006
6.60541 14.92580 0.48158 -0.015395 0.007864 0.023486
4.54973 15.08093 8.05608 0.049926 0.021030 0.056253
6.38982 4.48324 0.44518 0.007786 0.003267 -0.002337
4.47333 4.51814 7.74511 0.007998 0.001714 0.000739
0.09314 15.03288 1.63888 0.005707 -0.002745 0.012050
7.15006 4.42578 6.51965 -0.003097 -0.003378 -0.004325
1.40002 4.38987 1.68911 -0.005239 -0.003501 0.003646
2.00934 15.03376 1.14924 0.048932 0.014778 -0.018475
0.27040 15.78170 7.91980 0.005394 -0.001708 0.077216
7.14869 4.39248 1.09711 -0.004965 -0.003247 -0.005456
1.40535 4.43257 7.09400 -0.003434 -0.006713 0.001595
7.23300 15.73948 5.65614 -0.205303 -0.041789 -0.045807
3.93468 15.04022 1.64080 0.003023 0.009698 0.037458
3.31865 4.41747 6.51701 -0.001890 -0.002229 -0.003627
5.23326 4.39317 1.68724 -0.005318 -0.001573 0.005662
5.84349 15.03990 1.13534 -0.030142 0.043449 0.028689
3.31655 4.39179 1.09683 -0.005138 -0.002722 -0.004376
5.23533 4.43015 7.09494 -0.003434 -0.005811 0.002893
3.36441 18.83506 7.06658 -0.114255 0.832201 0.149611
3.54991 17.32679 6.87316 0.068916 0.469114 -0.189683
6.15862 17.09128 7.81477 -0.092360 -0.003863 -0.033378
2.77555 17.16725 4.21233 -0.163835 0.207102 -0.116926
4.25535 17.22836 9.49638 0.035729 -0.005591 -0.169717
0.97939 16.93184 6.01692 0.162982 -0.020184 -0.142928
3.21887 19.79874 7.30072 -0.272124 -0.052697 0.336458
4.53633 18.92302 5.50249 0.126092 -0.676744 -0.005766
-----------------------------------------------------------------------------------
total drift: 0.030776 0.002838 -0.002799
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.0590470109 eV
energy without entropy= -443.9856297706 energy(sigma->0) = -444.03457460
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.925 0.057 1.706
2 0.723 0.927 0.061 1.712
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.706 0.923 0.167 1.795
6 0.711 0.921 0.152 1.784
7 0.726 0.938 0.059 1.724
8 0.707 0.915 0.148 1.770
9 0.726 0.938 0.059 1.724
10 0.706 0.916 0.149 1.771
11 0.628 0.959 0.489 2.076
12 0.725 0.926 0.057 1.708
13 0.723 0.932 0.062 1.717
14 0.725 0.924 0.057 1.707
15 0.724 0.921 0.060 1.705
16 0.713 0.920 0.152 1.784
17 0.706 0.924 0.175 1.806
18 0.726 0.918 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.910 0.054 1.691
21 0.706 0.915 0.149 1.771
22 0.725 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.725 0.925 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.704 0.916 0.176 1.795
27 0.712 0.919 0.153 1.784
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 0.925 0.057 1.708
33 0.723 0.930 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.712 0.923 0.153 1.788
37 0.704 0.916 0.172 1.793
38 0.726 0.915 0.055 1.695
39 0.706 0.917 0.149 1.772
40 0.726 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.626 0.952 0.483 2.061
43 1.237 2.977 0.005 4.219
44 1.247 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.192
48 1.245 2.952 0.010 4.207
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.245 2.941 0.010 4.195
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.237 2.964 0.005 4.206
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.143
63 0.146 0.006 0.000 0.152
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
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 0.138 0.006 0.000 0.145
73 0.126 0.007 0.000 0.133
74 0.993 2.148 0.006 3.147
75 1.472 3.752 0.005 5.229
76 1.475 3.752 0.006 5.232
77 1.474 3.748 0.006 5.227
78 1.472 3.753 0.005 5.229
79 1.475 3.724 0.006 5.204
80 1.495 3.572 0.000 5.067
--------------------------------------------------
tot 61.82 110.40 5.04 177.27
total amount of memory used by VASP MPI-rank0 810204. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9189. 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): 823.689
User time (sec): 821.646
System time (sec): 2.044
Elapsed time (sec): 823.762
Maximum memory used (kb): 1599736.
Average memory used (kb): N/A
Minor page faults: 188614
Major page faults: 0
Voluntary context switches: 8840