iterations/neb0_image03_iter19_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 12:19:26
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.436- 51 1.65 6 2.36 27 2.37 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.338 0.658 0.527- 76 1.60 78 1.63 43 1.65 74 1.67
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 0.098 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.849 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.37
17 0.098 0.541 0.823- 48 1.63 16 2.36 36 2.38 20 2.41
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.464 0.692- 15 2.37 18 2.37 38 2.38 17 2.41
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.33 24 2.36 2 2.36 23 2.36
26 0.354 0.540 0.434- 43 1.65 6 2.36 27 2.36 38 2.39
27 0.606 0.538 0.309- 52 1.68 30 2.36 26 2.36 5 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.600 0.459 0.195- 25 2.33 27 2.36 7 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.38
37 0.598 0.540 0.822- 56 1.64 36 2.36 16 2.37 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.37 34 2.39
42 0.600 0.660 0.741- 77 1.60 75 1.61 56 1.64 74 1.67
43 0.356 0.593 0.520- 26 1.65 11 1.65
44 0.112 0.589 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.123 0.598 0.754- 63 1.00 17 1.63
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.852 0.594 0.525- 66 0.98 5 1.65
52 0.615 0.590 0.210- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.742- 37 1.64 42 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.036 0.625 0.729- 48 1.00
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 0.523- 51 0.98
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 0.453 0.727 0.641- 74 1.08
74 0.459 0.685 0.639- 73 1.08 11 1.67 42 1.67
75 0.803 0.674 0.721- 42 1.61
76 0.363 0.679 0.389- 11 1.60
77 0.556 0.681 0.877- 42 1.60
78 0.132 0.668 0.553- 11 1.63
79 0.435 0.789 0.659-
80 0.570 0.762 0.528-
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)
0.848338070 0.307082680 0.062929770
0.848754700 0.385123920 0.444642380
0.098239290 0.306994570 0.193072890
0.098502800 0.383139250 0.317860570
0.856104310 0.541454400 0.436392200
0.103312670 0.537279740 0.307073730
0.848350610 0.458304970 0.065611510
0.844774440 0.229252660 0.442168430
0.099140850 0.458277950 0.192828190
0.094685170 0.228551060 0.313952590
0.338415620 0.658446590 0.526925050
0.848569470 0.307649210 0.564389760
0.849110620 0.383627600 0.939026410
0.098487110 0.308096190 0.693881680
0.099437500 0.386175360 0.812305100
0.848947340 0.536844440 0.950123070
0.098437590 0.541168510 0.823254640
0.850119340 0.464005350 0.561845830
0.844794520 0.228481460 0.942747340
0.099254230 0.464459260 0.692188490
0.094837300 0.229401890 0.814859200
0.348220900 0.307066180 0.063004750
0.349006420 0.384729460 0.444109140
0.598322730 0.307098900 0.192961330
0.599177330 0.383256820 0.317733890
0.353653570 0.539806430 0.434241930
0.605912450 0.538481340 0.308716300
0.350618890 0.458225030 0.066620880
0.344757650 0.229039050 0.442059180
0.600395550 0.459020400 0.195081250
0.594781440 0.228635300 0.313883580
0.348249580 0.307390650 0.564342370
0.349472250 0.383659140 0.939398480
0.598410170 0.307828090 0.693522990
0.599270840 0.385748150 0.812226640
0.349754730 0.536652690 0.951234160
0.597925530 0.540254760 0.822320390
0.349917820 0.463235690 0.562654570
0.344732110 0.228471570 0.942847300
0.600166640 0.464130580 0.692264350
0.594724050 0.229238380 0.814871240
0.600062910 0.660034210 0.741416810
0.355920780 0.593472630 0.520402780
0.111938130 0.589474220 0.211469630
0.333802560 0.177806220 0.541202360
0.083575710 0.176901250 0.215964350
0.361610080 0.588784030 0.046358010
0.122589650 0.597754350 0.754078600
0.333668650 0.176931280 0.041125150
0.083867220 0.178576190 0.714578560
0.851958480 0.594470290 0.524820450
0.614512780 0.589609600 0.210216890
0.833707770 0.178097810 0.541516350
0.583867240 0.176997900 0.215851940
0.862167990 0.589367820 0.044273250
0.593175430 0.595121960 0.742484940
0.833828500 0.176958710 0.041075230
0.583717940 0.178360210 0.714750470
0.012227250 0.593550830 0.151346540
0.932958540 0.174748180 0.601669340
0.182605840 0.173331130 0.155867440
0.261976060 0.593552080 0.106324820
0.036103760 0.625137350 0.728598100
0.932767630 0.173438100 0.101292200
0.183273870 0.175010280 0.654637050
0.944468310 0.621279290 0.523321950
0.513469830 0.593812030 0.151001260
0.432918950 0.174434840 0.601423780
0.682812860 0.173433920 0.155664490
0.762630890 0.593594620 0.104752070
0.432713630 0.173390310 0.101228990
0.683073100 0.174934530 0.654704610
0.453032960 0.727443680 0.641413120
0.458645010 0.684949660 0.639345460
0.803068790 0.674450650 0.721462400
0.362883630 0.679425420 0.388553620
0.555943830 0.680582710 0.877194500
0.131662230 0.668205680 0.553477850
0.434627690 0.789099730 0.659134530
0.570122030 0.762124950 0.528077880
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)
0.84833807 0.30708268 0.06292977
0.84875470 0.38512392 0.44464238
0.09823929 0.30699457 0.19307289
0.09850280 0.38313925 0.31786057
0.85610431 0.54145440 0.43639220
0.10331267 0.53727974 0.30707373
0.84835061 0.45830497 0.06561151
0.84477444 0.22925266 0.44216843
0.09914085 0.45827795 0.19282819
0.09468517 0.22855106 0.31395259
0.33841562 0.65844659 0.52692505
0.84856947 0.30764921 0.56438976
0.84911062 0.38362760 0.93902641
0.09848711 0.30809619 0.69388168
0.09943750 0.38617536 0.81230510
0.84894734 0.53684444 0.95012307
0.09843759 0.54116851 0.82325464
0.85011934 0.46400535 0.56184583
0.84479452 0.22848146 0.94274734
0.09925423 0.46445926 0.69218849
0.09483730 0.22940189 0.81485920
0.34822090 0.30706618 0.06300475
0.34900642 0.38472946 0.44410914
0.59832273 0.30709890 0.19296133
0.59917733 0.38325682 0.31773389
0.35365357 0.53980643 0.43424193
0.60591245 0.53848134 0.30871630
0.35061889 0.45822503 0.06662088
0.34475765 0.22903905 0.44205918
0.60039555 0.45902040 0.19508125
0.59478144 0.22863530 0.31388358
0.34824958 0.30739065 0.56434237
0.34947225 0.38365914 0.93939848
0.59841017 0.30782809 0.69352299
0.59927084 0.38574815 0.81222664
0.34975473 0.53665269 0.95123416
0.59792553 0.54025476 0.82232039
0.34991782 0.46323569 0.56265457
0.34473211 0.22847157 0.94284730
0.60016664 0.46413058 0.69226435
0.59472405 0.22923838 0.81487124
0.60006291 0.66003421 0.74141681
0.35592078 0.59347263 0.52040278
0.11193813 0.58947422 0.21146963
0.33380256 0.17780622 0.54120236
0.08357571 0.17690125 0.21596435
0.36161008 0.58878403 0.04635801
0.12258965 0.59775435 0.75407860
0.33366865 0.17693128 0.04112515
0.08386722 0.17857619 0.71457856
0.85195848 0.59447029 0.52482045
0.61451278 0.58960960 0.21021689
0.83370777 0.17809781 0.54151635
0.58386724 0.17699790 0.21585194
0.86216799 0.58936782 0.04427325
0.59317543 0.59512196 0.74248494
0.83382850 0.17695871 0.04107523
0.58371794 0.17836021 0.71475047
0.01222725 0.59355083 0.15134654
0.93295854 0.17474818 0.60166934
0.18260584 0.17333113 0.15586744
0.26197606 0.59355208 0.10632482
0.03610376 0.62513735 0.72859810
0.93276763 0.17343810 0.10129220
0.18327387 0.17501028 0.65463705
0.94446831 0.62127929 0.52332195
0.51346983 0.59381203 0.15100126
0.43291895 0.17443484 0.60142378
0.68281286 0.17343392 0.15566449
0.76263089 0.59359462 0.10475207
0.43271363 0.17339031 0.10122899
0.68307310 0.17493453 0.65470461
0.45303296 0.72744368 0.64141312
0.45864501 0.68494966 0.63934546
0.80306879 0.67445065 0.72146240
0.36288363 0.67942542 0.38855362
0.55594383 0.68058271 0.87719450
0.13166223 0.66820568 0.55347785
0.43462769 0.78909973 0.65913453
0.57012203 0.76212495 0.52807788
position of ions in cartesian coordinates (Angst):
6.50089946 7.77723737 0.68198628
6.50409214 9.75372542 4.81870508
0.75281750 7.77500588 2.09238111
0.75483681 9.70346127 3.44473764
6.56041294 13.71298243 4.72929573
0.79169532 13.60725415 3.32783785
6.50099556 11.60712333 0.71104899
6.47359101 5.80609872 4.79189424
0.75972625 11.60643902 2.08972923
0.72558193 5.78832986 3.40238585
2.59331274 16.67595003 5.71042377
6.50267271 7.79158542 6.11643857
6.50681959 9.71582932 10.17647335
0.75471657 7.80290573 7.51977618
0.76199951 9.78035440 8.80316157
6.50556836 13.59622966 10.29673074
0.75433710 13.70574192 8.92182458
6.51454951 11.75149230 6.08886934
6.47374489 5.78656715 10.21679804
0.76059509 11.76298811 7.50142664
0.72674771 5.80987815 8.83084101
2.66845158 7.77681949 0.68279886
2.67447110 9.74373525 4.81292622
4.58500691 7.77764816 2.09117210
4.59155580 9.70643887 3.44336478
2.71008267 13.67124561 4.70599270
4.64316770 13.63768611 3.34563881
2.68682762 11.60509875 0.72198780
2.64191235 5.80068879 4.79071027
4.60089114 11.62524245 2.11414623
4.55786965 5.79046333 3.40163797
2.66867136 7.78503708 6.11592499
2.67804080 9.71662811 10.18050557
4.58567697 7.79611577 7.51588896
4.59227237 9.76953480 8.80231128
2.68020547 13.59137336 10.30877191
4.58196313 13.68260010 8.91169987
2.68145525 11.73199973 6.09763387
2.64171663 5.78631668 10.21788133
4.59913698 11.75466390 7.50224875
4.55742987 5.80573706 8.83097149
4.59834209 16.71615841 8.03492674
2.72745653 15.03040652 5.63974023
0.85779308 14.92914199 2.29175136
2.55796240 4.50315589 5.86515069
0.64044902 4.48023644 2.34046181
2.77105420 14.91166210 0.50239381
0.93941675 15.13884622 8.17214585
2.55693623 4.48099698 0.44568394
0.64268289 4.52265630 7.74407365
6.52864303 15.05567346 5.68761567
4.70907288 14.93257065 2.27817509
6.38878601 4.51054076 5.86855348
4.47423305 4.48268421 2.33924360
6.60687952 14.92644728 0.47980072
4.54556264 15.07217778 8.04650234
6.38971118 4.48169168 0.44514295
4.47308895 4.51718635 7.74593668
0.09369864 15.03238703 1.64018180
7.14935459 4.42570736 6.52044707
1.39932681 4.38981886 1.68917597
2.00754875 15.03241869 1.15226972
0.27666672 15.83235355 7.89600705
7.14789163 4.39252801 1.09772991
1.40444599 4.43234535 7.09447192
7.23755511 15.73464355 5.67137604
3.93477065 15.03900223 1.63643991
3.31750121 4.41777164 6.51778587
5.23246323 4.39242214 1.68697655
5.84411677 15.03349607 1.13522542
3.31592782 4.39131767 1.09704488
5.23445747 4.43042689 7.09520408
3.47163688 18.42338413 6.95116075
3.51464258 17.34717208 6.92875298
6.15399644 17.08127205 7.81867561
2.78081355 17.20726407 4.21085660
4.26025316 17.23657383 9.50638487
1.00894083 16.92311069 5.99818336
3.33059545 19.98489758 7.14321228
4.36890213 19.30172891 5.72291729
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2358
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2097087E+04 (-0.1159951E+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 = 22406.89512429
-Hartree energ DENC = -36590.73457882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66567687
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00817585
eigenvalues EBANDS = -528.83518240
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.08656869 eV
energy without entropy = 2097.07839283 energy(sigma->0) = 2097.08384340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2234759E+04 (-0.2145449E+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 = 22406.89512429
-Hartree energ DENC = -36590.73457882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66567687
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00530515
eigenvalues EBANDS = -2763.58072400
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.67245392 eV
energy without entropy = -137.66714877 energy(sigma->0) = -137.67068554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3268465E+03 (-0.3224155E+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 = 22406.89512429
-Hartree energ DENC = -36590.73457882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66567687
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03240172
eigenvalues EBANDS = -3090.40012418
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.51895067 eV
energy without entropy = -464.48654894 energy(sigma->0) = -464.50815009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1290728E+02 (-0.1285394E+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 = 22406.89512429
-Hartree energ DENC = -36590.73457882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66567687
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03139276
eigenvalues EBANDS = -3103.30841363
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.42623115 eV
energy without entropy = -477.39483840 energy(sigma->0) = -477.41576690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.5028345E+00 (-0.5025925E+00)
number of electron 326.0000009 magnetization
augmentation part 12.3179257 magnetization
Broyden mixing:
rms(total) = 0.43192E+01 rms(broyden)= 0.43162E+01
rms(prec ) = 0.45190E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22406.89512429
-Hartree energ DENC = -36590.73457882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66567687
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03147268
eigenvalues EBANDS = -3103.81116821
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.92906566 eV
energy without entropy = -477.89759297 energy(sigma->0) = -477.91857476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2719981E+02 (-0.1469131E+02)
number of electron 325.9999934 magnetization
augmentation part 7.8915914 magnetization
Broyden mixing:
rms(total) = 0.40971E+01 rms(broyden)= 0.40950E+01
rms(prec ) = 0.44948E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5399
0.5399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22406.89512429
-Hartree energ DENC = -36979.72468645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.71053167
PAW double counting = 19953.13943265 -19284.61533606
entropy T*S EENTRO = 0.02333404
eigenvalues EBANDS = -2708.03952511
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.72925075 eV
energy without entropy = -450.75258479 energy(sigma->0) = -450.73702876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3758900E+01 (-0.1381450E+02)
number of electron 326.0000045 magnetization
augmentation part 9.6082880 magnetization
Broyden mixing:
rms(total) = 0.21801E+01 rms(broyden)= 0.21772E+01
rms(prec ) = 0.23160E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7621
1.1610 0.3632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22406.89512429
-Hartree energ DENC = -37015.95147721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.23326666
PAW double counting = 23554.92440401 -22884.46330509
entropy T*S EENTRO = -0.02129170
eigenvalues EBANDS = -2675.98674605
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.48815089 eV
energy without entropy = -454.46685920 energy(sigma->0) = -454.48105366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.6529065E+01 (-0.9725431E+00)
number of electron 326.0000042 magnetization
augmentation part 9.6598234 magnetization
Broyden mixing:
rms(total) = 0.13509E+01 rms(broyden)= 0.13507E+01
rms(prec ) = 0.14845E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1158
0.4064 0.9502 1.9907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22406.89512429
-Hartree energ DENC = -37065.27842162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.07991174
PAW double counting = 29080.95118113 -28411.43185594
entropy T*S EENTRO = -0.01264607
eigenvalues EBANDS = -2624.04425395
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.95908621 eV
energy without entropy = -447.94644014 energy(sigma->0) = -447.95487085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.1769022E+01 (-0.1789404E+01)
number of electron 326.0000005 magnetization
augmentation part 8.8189993 magnetization
Broyden mixing:
rms(total) = 0.12039E+01 rms(broyden)= 0.11948E+01
rms(prec ) = 0.12604E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8921
1.9703 0.9672 0.3900 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22406.89512429
-Hartree energ DENC = -37091.28925413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.40599273
PAW double counting = 34844.05354988 -34175.79373722
entropy T*S EENTRO = 0.02904890
eigenvalues EBANDS = -2601.37266299
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.19006434 eV
energy without entropy = -446.21911324 energy(sigma->0) = -446.19974730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.7620556E+00 (-0.4088689E+00)
number of electron 325.9999999 magnetization
augmentation part 8.8363614 magnetization
Broyden mixing:
rms(total) = 0.10772E+01 rms(broyden)= 0.10764E+01
rms(prec ) = 0.11295E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8403
1.9323 0.9606 0.4058 0.4515 0.4515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22406.89512429
-Hartree energ DENC = -37092.91989762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.42492369
PAW double counting = 34957.61851014 -34289.09507153
entropy T*S EENTRO = 0.03045409
eigenvalues EBANDS = -2599.26392603
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42800874 eV
energy without entropy = -445.45846284 energy(sigma->0) = -445.43816011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.5372276E+00 (-0.3954260E-01)
number of electron 326.0000003 magnetization
augmentation part 8.8419624 magnetization
Broyden mixing:
rms(total) = 0.98436E+00 rms(broyden)= 0.98379E+00
rms(prec ) = 0.10437E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8840
1.7062 0.9744 0.9744 0.9215 0.4099 0.3174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22406.89512429
-Hartree energ DENC = -37092.45954957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.34021662
PAW double counting = 34705.82180879 -34037.06325554
entropy T*S EENTRO = 0.00377341
eigenvalues EBANDS = -2599.31077338
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.89078116 eV
energy without entropy = -444.89455458 energy(sigma->0) = -444.89203897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.3270689E+00 (-0.8940141E+00)
number of electron 326.0000034 magnetization
augmentation part 9.6063514 magnetization
Broyden mixing:
rms(total) = 0.93477E+00 rms(broyden)= 0.92291E+00
rms(prec ) = 0.10449E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9125
2.1280 1.0259 1.0259 0.7490 0.7490 0.3997 0.3099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22406.89512429
-Hartree energ DENC = -37095.61260247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.61854331
PAW double counting = 33717.41858835 -33047.99704493
entropy T*S EENTRO = -0.00634361
eigenvalues EBANDS = -2595.76185143
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.56371229 eV
energy without entropy = -444.55736868 energy(sigma->0) = -444.56159775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.4570977E+00 (-0.6120476E-01)
number of electron 326.0000003 magnetization
augmentation part 8.9107808 magnetization
Broyden mixing:
rms(total) = 0.63715E+00 rms(broyden)= 0.62564E+00
rms(prec ) = 0.68228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9114
2.2724 1.3070 0.9532 0.9532 0.5549 0.5549 0.3976 0.2978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22406.89512429
-Hartree energ DENC = -37094.12539856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95881286
PAW double counting = 34689.70780713 -34020.38780300
entropy T*S EENTRO = 0.02000363
eigenvalues EBANDS = -2598.05703510
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10661454 eV
energy without entropy = -444.12661817 energy(sigma->0) = -444.11328242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1983166E+00 (-0.2775081E+00)
number of electron 326.0000024 magnetization
augmentation part 9.3460910 magnetization
Broyden mixing:
rms(total) = 0.46050E+00 rms(broyden)= 0.45466E+00
rms(prec ) = 0.50581E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9356
2.3157 1.4543 1.0562 1.0562 0.6977 0.6977 0.4738 0.3822 0.2871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22406.89512429
-Hartree energ DENC = -37097.53320361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93514511
PAW double counting = 34564.05290205 -33894.56936853
entropy T*S EENTRO = -0.06530967
eigenvalues EBANDS = -2594.50546184
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90829799 eV
energy without entropy = -443.84298832 energy(sigma->0) = -443.88652810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.3461457E-01 (-0.7427141E-01)
number of electron 326.0000011 magnetization
augmentation part 9.0985640 magnetization
Broyden mixing:
rms(total) = 0.16760E+00 rms(broyden)= 0.16123E+00
rms(prec ) = 0.17706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9787
2.3298 1.5677 1.5677 0.8967 0.8967 0.7204 0.7204 0.4304 0.3751 0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22406.89512429
-Hartree energ DENC = -37095.43823607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04124681
PAW double counting = 34699.89036068 -34030.39827271
entropy T*S EENTRO = -0.01724286
eigenvalues EBANDS = -2596.72853777
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.87368341 eV
energy without entropy = -443.85644056 energy(sigma->0) = -443.86793580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3041355E-01 (-0.2748658E-02)
number of electron 326.0000019 magnetization
augmentation part 9.2689451 magnetization
Broyden mixing:
rms(total) = 0.24225E+00 rms(broyden)= 0.24055E+00
rms(prec ) = 0.26713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0307
2.3495 1.8852 1.8852 0.9639 0.9639 0.8817 0.6682 0.6682 0.4228 0.3684
0.2809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22406.89512429
-Hartree energ DENC = -37097.26391158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04213730
PAW double counting = 34724.30474768 -34054.79300777
entropy T*S EENTRO = -0.06327728
eigenvalues EBANDS = -2594.90778381
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90409696 eV
energy without entropy = -443.84081968 energy(sigma->0) = -443.88300453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2082432E-01 (-0.1280934E-02)
number of electron 326.0000014 magnetization
augmentation part 9.1510221 magnetization
Broyden mixing:
rms(total) = 0.42945E-01 rms(broyden)= 0.37504E-01
rms(prec ) = 0.40888E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0347
2.2687 2.2687 1.8460 0.9673 0.9673 0.9889 0.6768 0.6768 0.6906 0.4178
0.3668 0.2805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22406.89512429
-Hartree energ DENC = -37097.46710935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15435520
PAW double counting = 34811.21777214 -34141.70757499
entropy T*S EENTRO = -0.03383381
eigenvalues EBANDS = -2594.82388032
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.88327264 eV
energy without entropy = -443.84943883 energy(sigma->0) = -443.87199471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1351815E-01 (-0.5768577E-03)
number of electron 326.0000013 magnetization
augmentation part 9.1399028 magnetization
Broyden mixing:
rms(total) = 0.51860E-01 rms(broyden)= 0.51466E-01
rms(prec ) = 0.56656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0417
2.2827 2.2827 1.7511 1.0844 1.0844 0.9716 0.9716 0.6701 0.6701 0.7040
0.4208 0.3680 0.2806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22406.89512429
-Hartree energ DENC = -37097.89219208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18152194
PAW double counting = 34831.25562978 -34161.75045671
entropy T*S EENTRO = -0.02890380
eigenvalues EBANDS = -2594.43938841
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.89679079 eV
energy without entropy = -443.86788699 energy(sigma->0) = -443.88715619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.2628374E-03 (-0.1738392E-03)
number of electron 326.0000015 magnetization
augmentation part 9.1679894 magnetization
Broyden mixing:
rms(total) = 0.17481E-01 rms(broyden)= 0.16840E-01
rms(prec ) = 0.19589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1045
2.7000 2.2157 2.2157 1.1239 1.1239 0.6705 0.6705 1.0343 1.0343 0.8028
0.8028 0.4203 0.3678 0.2806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22406.89512429
-Hartree energ DENC = -37098.25525011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19213399
PAW double counting = 34819.57285826 -34150.06826580
entropy T*S EENTRO = -0.03667892
eigenvalues EBANDS = -2594.07884955
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.89705363 eV
energy without entropy = -443.86037471 energy(sigma->0) = -443.88482732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3481772E-02 (-0.6744108E-04)
number of electron 326.0000014 magnetization
augmentation part 9.1628005 magnetization
Broyden mixing:
rms(total) = 0.59467E-02 rms(broyden)= 0.59122E-02
rms(prec ) = 0.75560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1480
3.2147 2.3591 1.6948 1.6948 1.1444 1.1444 0.6703 0.6703 1.0413 0.8788
0.8788 0.7590 0.4204 0.3678 0.2806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22406.89512429
-Hartree energ DENC = -37098.60665495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21324633
PAW double counting = 34830.65173461 -34161.15376547
entropy T*S EENTRO = -0.03332515
eigenvalues EBANDS = -2593.74876927
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90053540 eV
energy without entropy = -443.86721025 energy(sigma->0) = -443.88942702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.2024754E-02 (-0.4711592E-04)
number of electron 326.0000015 magnetization
augmentation part 9.1738728 magnetization
Broyden mixing:
rms(total) = 0.27109E-01 rms(broyden)= 0.27037E-01
rms(prec ) = 0.30534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1535
3.2839 2.2677 1.9729 1.9729 1.1496 1.1496 1.0598 0.9135 0.9135 0.6706
0.6706 0.6810 0.6810 0.4204 0.3678 0.2806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22406.89512429
-Hartree energ DENC = -37098.77992980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21419961
PAW double counting = 34824.93094096 -34155.43517396
entropy T*S EENTRO = -0.03526799
eigenvalues EBANDS = -2593.57432746
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90256015 eV
energy without entropy = -443.86729216 energy(sigma->0) = -443.89080416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.4583006E-03 (-0.3079364E-04)
number of electron 326.0000015 magnetization
augmentation part 9.1670324 magnetization
Broyden mixing:
rms(total) = 0.11641E-01 rms(broyden)= 0.11538E-01
rms(prec ) = 0.13076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
4.5394 2.5515 2.5515 1.3278 1.3278 1.4553 0.6709 0.6709 1.0984 1.0984
0.9089 0.9089 0.8027 0.8027 0.4204 0.3678 0.2806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22406.89512429
-Hartree energ DENC = -37098.77516053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21704006
PAW double counting = 34823.96666349 -34154.47479175
entropy T*S EENTRO = -0.03168889
eigenvalues EBANDS = -2593.58207934
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90301846 eV
energy without entropy = -443.87132956 energy(sigma->0) = -443.89245549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1398396E-02 (-0.3136992E-04)
number of electron 326.0000015 magnetization
augmentation part 9.1638520 magnetization
Broyden mixing:
rms(total) = 0.51709E-02 rms(broyden)= 0.50163E-02
rms(prec ) = 0.56476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3393
5.6046 2.8166 2.2597 1.6957 1.6957 1.2011 0.6708 0.6708 1.0131 1.0131
1.0091 1.0091 0.8619 0.7587 0.7587 0.2806 0.4204 0.3678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22406.89512429
-Hartree energ DENC = -37098.84797538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22082969
PAW double counting = 34827.52989512 -34158.04037749
entropy T*S EENTRO = -0.02930351
eigenvalues EBANDS = -2593.51448378
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90441685 eV
energy without entropy = -443.87511334 energy(sigma->0) = -443.89464902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.5618349E-03 (-0.1289989E-04)
number of electron 326.0000014 magnetization
augmentation part 9.1626161 magnetization
Broyden mixing:
rms(total) = 0.33198E-02 rms(broyden)= 0.32723E-02
rms(prec ) = 0.36503E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2967
5.6957 2.8578 2.2474 1.5925 1.5925 1.4842 1.0311 1.0311 0.6708 0.6708
0.9824 0.9824 0.7902 0.7354 0.7354 0.2806 0.4204 0.3678 0.4679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22406.89512429
-Hartree energ DENC = -37098.85928723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21930100
PAW double counting = 34829.85666817 -34160.36727068
entropy T*S EENTRO = -0.02843497
eigenvalues EBANDS = -2593.50295348
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90497869 eV
energy without entropy = -443.87654372 energy(sigma->0) = -443.89550036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.1034479E-03 (-0.2352396E-05)
number of electron 326.0000014 magnetization
augmentation part 9.1608120 magnetization
Broyden mixing:
rms(total) = 0.15367E-02 rms(broyden)= 0.14583E-02
rms(prec ) = 0.15554E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3195
5.9157 2.8680 2.1153 2.1153 1.5223 1.1721 1.1721 0.8294 0.8294 1.1301
0.9569 0.9569 0.6708 0.6708 0.2806 0.3678 0.4204 0.8422 0.7766 0.7766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22406.89512429
-Hartree energ DENC = -37098.82914825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21836247
PAW double counting = 34830.36827982 -34160.87856986
entropy T*S EENTRO = -0.02780630
eigenvalues EBANDS = -2593.53319851
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90508213 eV
energy without entropy = -443.87727583 energy(sigma->0) = -443.89581337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.5989070E-04 (-0.1029545E-05)
number of electron 326.0000014 magnetization
augmentation part 9.1614117 magnetization
Broyden mixing:
rms(total) = 0.97911E-03 rms(broyden)= 0.97859E-03
rms(prec ) = 0.10855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3943
6.7368 2.9661 2.1966 2.1037 2.1037 1.3168 1.3168 1.0779 1.0779 0.6708
0.6708 0.9452 0.9452 0.2806 0.3678 0.4204 0.9483 0.7780 0.7780 0.7893
0.7893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22406.89512429
-Hartree energ DENC = -37098.80200724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21575426
PAW double counting = 34829.44407784 -34159.95328808
entropy T*S EENTRO = -0.02788851
eigenvalues EBANDS = -2593.55878879
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90514202 eV
energy without entropy = -443.87725352 energy(sigma->0) = -443.89584586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.1038790E-03 (-0.1366831E-05)
number of electron 326.0000014 magnetization
augmentation part 9.1617615 magnetization
Broyden mixing:
rms(total) = 0.10575E-02 rms(broyden)= 0.10566E-02
rms(prec ) = 0.11550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4127
7.4867 2.9370 2.5092 2.0356 2.0356 1.2268 1.2268 1.1700 1.1700 0.6708
0.6708 0.9714 0.9714 0.8476 0.8476 0.2806 0.3678 0.4204 0.8217 0.8217
0.7947 0.7947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22406.89512429
-Hartree energ DENC = -37098.78449505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21347726
PAW double counting = 34828.99326997 -34159.50113803
entropy T*S EENTRO = -0.02770309
eigenvalues EBANDS = -2593.57565547
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90524590 eV
energy without entropy = -443.87754282 energy(sigma->0) = -443.89601154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.2558616E-04 (-0.5682046E-06)
number of electron 326.0000014 magnetization
augmentation part 9.1613178 magnetization
Broyden mixing:
rms(total) = 0.50187E-03 rms(broyden)= 0.48647E-03
rms(prec ) = 0.52269E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3944
7.6291 2.8771 2.5991 2.0327 2.0327 1.3265 1.3265 1.1371 1.1371 0.8897
0.8897 0.6708 0.6708 0.9586 0.9586 0.2806 0.3678 0.4204 0.7929 0.7929
0.8317 0.8317 0.6165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22406.89512429
-Hartree energ DENC = -37098.80340601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21461668
PAW double counting = 34830.11953135 -34160.62813217
entropy T*S EENTRO = -0.02744007
eigenvalues EBANDS = -2593.55743978
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90527149 eV
energy without entropy = -443.87783142 energy(sigma->0) = -443.89612480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1205097E-04 (-0.5565497E-06)
number of electron 326.0000014 magnetization
augmentation part 9.1609172 magnetization
Broyden mixing:
rms(total) = 0.71808E-03 rms(broyden)= 0.71275E-03
rms(prec ) = 0.79052E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4175
7.6620 3.1704 2.4962 2.2226 2.2226 1.2590 1.2590 1.3086 1.3086 0.9476
0.9476 0.6708 0.6708 0.2806 0.3678 0.4204 0.9217 0.9217 0.9651 0.8093
0.8093 0.8025 0.7883 0.7883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22406.89512429
-Hartree energ DENC = -37098.81839265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21538558
PAW double counting = 34831.01201720 -34161.52119204
entropy T*S EENTRO = -0.02731108
eigenvalues EBANDS = -2593.54278906
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90528354 eV
energy without entropy = -443.87797246 energy(sigma->0) = -443.89617985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1892422E-04 (-0.1571582E-06)
number of electron 326.0000014 magnetization
augmentation part 9.1614457 magnetization
Broyden mixing:
rms(total) = 0.52133E-03 rms(broyden)= 0.51176E-03
rms(prec ) = 0.57798E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4200
7.7950 3.2223 2.3568 2.3568 1.4714 1.4714 1.6876 1.5085 1.5085 0.9169
0.9169 0.6708 0.6708 0.2806 0.3678 0.4204 0.9459 0.9459 0.9911 0.9911
0.8411 0.7790 0.7790 0.8019 0.8019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22406.89512429
-Hartree energ DENC = -37098.82031766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21421412
PAW double counting = 34830.94567093 -34161.45428151
entropy T*S EENTRO = -0.02748170
eigenvalues EBANDS = -2593.54010515
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90530247 eV
energy without entropy = -443.87782076 energy(sigma->0) = -443.89614190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1259620E-04 (-0.9533879E-07)
number of electron 326.0000014 magnetization
augmentation part 9.1613526 magnetization
Broyden mixing:
rms(total) = 0.29466E-03 rms(broyden)= 0.29422E-03
rms(prec ) = 0.32983E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4433
7.8401 3.3283 2.6138 2.6138 1.9631 1.9631 1.4064 1.4064 1.1175 1.1175
1.1662 0.8831 0.8831 0.6708 0.6708 0.9669 0.9669 0.2806 0.3678 0.4204
0.8391 0.8391 0.8015 0.8015 0.8145 0.7833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22406.89512429
-Hartree energ DENC = -37098.83062289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21424352
PAW double counting = 34830.98265029 -34161.49130412
entropy T*S EENTRO = -0.02740890
eigenvalues EBANDS = -2593.52987146
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90531506 eV
energy without entropy = -443.87790616 energy(sigma->0) = -443.89617876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1215130E-04 (-0.9542522E-07)
number of electron 326.0000014 magnetization
augmentation part 9.1615139 magnetization
Broyden mixing:
rms(total) = 0.64455E-03 rms(broyden)= 0.64370E-03
rms(prec ) = 0.71962E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4448
7.9839 3.3193 3.0175 2.5125 1.9008 1.9008 1.5074 1.5074 1.1752 1.1752
0.9175 0.9175 0.6708 0.6708 0.2806 0.3678 0.4204 0.9709 0.9709 1.0081
1.0081 0.7991 0.7991 0.8515 0.8515 0.7526 0.7526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22406.89512429
-Hartree energ DENC = -37098.84922146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21449758
PAW double counting = 34830.89811694 -34161.40703147
entropy T*S EENTRO = -0.02742447
eigenvalues EBANDS = -2593.51126283
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90532721 eV
energy without entropy = -443.87790274 energy(sigma->0) = -443.89618572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3879806E-05 (-0.5794350E-07)
number of electron 326.0000014 magnetization
augmentation part 9.1615139 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22406.89512429
-Hartree energ DENC = -37098.85484670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21458080
PAW double counting = 34830.89273319 -34161.40167500
entropy T*S EENTRO = -0.02734026
eigenvalues EBANDS = -2593.50578162
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90533109 eV
energy without entropy = -443.87799083 energy(sigma->0) = -443.89621767
--------------------------------------------------------------------------------------------------------
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 -89.8253 2 -89.8539 3 -89.8258 4 -89.8297 5 -89.9621
6 -89.9721 7 -89.7003 8 -90.1703 9 -89.7076 10 -90.1627
11 -90.3454 12 -89.8006 13 -89.8344 14 -89.8069 15 -89.8764
16 -89.9637 17 -89.9602 18 -89.8048 19 -90.1580 20 -89.8040
21 -90.1663 22 -89.8237 23 -89.8651 24 -89.8245 25 -89.8201
26 -90.0520 27 -89.9617 28 -89.6747 29 -90.1721 30 -89.6929
31 -90.1639 32 -89.8039 33 -89.8349 34 -89.8072 35 -89.8765
36 -89.9260 37 -90.0709 38 -89.8298 39 -90.1573 40 -89.8408
41 -90.1688 42 -90.2329 43 -76.4877 44 -76.7762 45 -76.9465
46 -76.9507 47 -76.6863 48 -76.4715 49 -76.9493 50 -76.9479
51 -76.4671 52 -76.7371 53 -76.9436 54 -76.9486 55 -76.7415
56 -76.5179 57 -76.9501 58 -76.9453 59 -39.9832 60 -40.2521
61 -40.2846 62 -39.8951 63 -40.1275 64 -40.2807 65 -40.2556
66 -40.2583 67 -39.8938 68 -40.2593 69 -40.2804 70 -39.9067
71 -40.2828 72 -40.2518 73 -37.5095 74 -67.8085 75 -80.6317
76 -80.3885 77 -80.3153 78 -80.8205 79 -78.6321 80 -78.3374
E-fermi : -0.8674 XC(G=0): -5.5552 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0705 2.00000
2 -24.9286 2.00000
3 -24.4262 2.00000
4 -24.3500 2.00000
5 -22.0299 2.00000
6 -21.6895 2.00000
7 -21.6463 2.00000
8 -21.5580 2.00000
9 -21.1580 2.00000
10 -21.1578 2.00000
11 -21.1549 2.00000
12 -21.1522 2.00000
13 -20.9886 2.00000
14 -20.9454 2.00000
15 -20.7658 2.00000
16 -20.7180 2.00000
17 -20.6573 2.00000
18 -20.6449 2.00000
19 -20.5869 2.00000
20 -20.4822 2.00000
21 -20.4324 2.00000
22 -20.3907 2.00000
23 -15.8972 2.00000
24 -12.3402 2.00000
25 -11.6552 2.00000
26 -11.3396 2.00000
27 -11.2653 2.00000
28 -10.9142 2.00000
29 -10.8924 2.00000
30 -10.7092 2.00000
31 -10.5765 2.00000
32 -10.4049 2.00000
33 -10.3935 2.00000
34 -10.2866 2.00000
35 -10.2758 2.00000
36 -10.1744 2.00000
37 -10.1671 2.00000
38 -10.0587 2.00000
39 -10.0255 2.00000
40 -10.0141 2.00000
41 -9.6811 2.00000
42 -9.6530 2.00000
43 -9.6134 2.00000
44 -9.5974 2.00000
45 -9.4740 2.00000
46 -9.3563 2.00000
47 -9.2624 2.00000
48 -9.1388 2.00000
49 -9.0546 2.00000
50 -8.8397 2.00000
51 -8.8242 2.00000
52 -8.6732 2.00000
53 -8.6471 2.00000
54 -8.4443 2.00000
55 -8.2916 2.00000
56 -8.0896 2.00000
57 -7.9937 2.00000
58 -7.9020 2.00000
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60 -7.7634 2.00000
61 -7.6476 2.00000
62 -7.6112 2.00000
63 -7.5423 2.00000
64 -7.4790 2.00000
65 -7.1023 2.00000
66 -7.0181 2.00000
67 -6.9620 2.00000
68 -6.9328 2.00000
69 -6.9118 2.00000
70 -6.8609 2.00000
71 -6.8257 2.00000
72 -6.7827 2.00000
73 -6.7266 2.00000
74 -6.6453 2.00000
75 -6.5899 2.00000
76 -6.5697 2.00000
77 -6.4656 2.00000
78 -6.3128 2.00000
79 -6.2447 2.00000
80 -6.2018 2.00000
81 -5.9177 2.00000
82 -5.8091 2.00000
83 -5.7264 2.00000
84 -5.6921 2.00000
85 -5.6666 2.00000
86 -5.6214 2.00000
87 -5.5711 2.00000
88 -5.5408 2.00000
89 -5.5095 2.00000
90 -5.4194 2.00000
91 -5.3027 2.00000
92 -5.2618 2.00000
93 -5.1331 2.00000
94 -5.0667 2.00000
95 -5.0118 2.00000
96 -4.9748 2.00000
97 -4.9725 2.00000
98 -4.9085 2.00000
99 -4.8425 2.00000
100 -4.7931 2.00000
101 -4.7320 2.00000
102 -4.7121 2.00000
103 -4.6756 2.00000
104 -4.6575 2.00000
105 -4.6108 2.00000
106 -4.6068 2.00000
107 -4.5846 2.00000
108 -4.5226 2.00000
109 -4.4972 2.00000
110 -4.4466 2.00000
111 -4.4409 2.00000
112 -4.4057 2.00000
113 -4.3800 2.00000
114 -4.3484 2.00000
115 -4.3396 2.00000
116 -4.2828 2.00000
117 -4.1813 2.00000
118 -4.1424 2.00000
119 -4.0930 2.00000
120 -4.0873 2.00000
121 -4.0286 2.00000
122 -3.9899 2.00000
123 -3.9694 2.00000
124 -3.7321 2.00000
125 -3.6977 2.00000
126 -3.6885 2.00000
127 -3.6750 2.00000
128 -3.5670 2.00000
129 -3.5092 2.00000
130 -3.4638 2.00000
131 -3.4510 2.00000
132 -3.4277 2.00000
133 -3.4171 2.00000
134 -3.1729 2.00000
135 -3.1326 2.00000
136 -2.7349 2.00000
137 -2.6143 2.00000
138 -2.6013 2.00000
139 -2.5618 2.00000
140 -2.4960 2.00000
141 -2.4278 2.00000
142 -2.3086 2.00000
143 -2.3062 2.00000
144 -2.2930 2.00000
145 -2.2706 2.00000
146 -2.2690 2.00000
147 -2.2232 2.00000
148 -2.2120 2.00000
149 -2.1975 2.00000
150 -2.1411 2.00000
151 -2.0675 2.00000
152 -2.0306 2.00000
153 -1.9414 2.00000
154 -1.9255 2.00000
155 -1.7836 2.00000
156 -1.7218 2.00000
157 -1.6169 2.00000
158 -1.6125 2.00000
159 -1.4225 2.00062
160 -1.1975 2.04147
161 -1.1174 2.07072
162 -0.9391 1.56592
163 -0.8256 0.65484
164 -0.6213 -0.07091
165 0.3306 -0.00000
166 0.6537 -0.00000
167 0.6613 -0.00000
168 0.7221 -0.00000
169 0.7285 -0.00000
170 0.7316 -0.00000
171 0.9097 -0.00000
172 0.9360 -0.00000
173 0.9826 -0.00000
174 1.0186 -0.00000
175 1.0794 -0.00000
176 1.2265 -0.00000
177 1.2441 -0.00000
178 1.3915 -0.00000
179 1.5845 -0.00000
180 1.6251 -0.00000
181 1.7270 -0.00000
182 1.7315 -0.00000
183 2.0938 -0.00000
184 2.1010 -0.00000
185 2.1628 -0.00000
186 2.2369 -0.00000
187 2.2725 -0.00000
188 2.3030 -0.00000
189 2.4226 -0.00000
190 2.4602 -0.00000
191 2.4835 -0.00000
192 2.5066 -0.00000
193 2.5416 -0.00000
194 2.5721 -0.00000
195 2.5951 -0.00000
196 2.8289 -0.00000
197 2.8338 -0.00000
198 2.9007 -0.00000
199 3.0146 -0.00000
200 3.1755 -0.00000
201 3.1968 -0.00000
202 3.2029 -0.00000
203 3.2181 -0.00000
204 3.2272 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0690 2.00000
2 -24.9289 2.00000
3 -24.4255 2.00000
4 -24.3495 2.00000
5 -22.0296 2.00000
6 -21.5323 2.00000
7 -21.5306 2.00000
8 -21.4993 2.00000
9 -21.4974 2.00000
10 -21.4009 2.00000
11 -21.3660 2.00000
12 -20.8388 2.00000
13 -20.8367 2.00000
14 -20.7990 2.00000
15 -20.7966 2.00000
16 -20.7616 2.00000
17 -20.6566 2.00000
18 -20.5994 2.00000
19 -20.5631 2.00000
20 -20.5488 2.00000
21 -20.4631 2.00000
22 -20.4314 2.00000
23 -15.8966 2.00000
24 -11.8109 2.00000
25 -11.8071 2.00000
26 -11.1793 2.00000
27 -11.1682 2.00000
28 -10.9475 2.00000
29 -10.9189 2.00000
30 -10.8041 2.00000
31 -10.7984 2.00000
32 -10.6936 2.00000
33 -10.6039 2.00000
34 -10.5217 2.00000
35 -10.4957 2.00000
36 -10.3150 2.00000
37 -10.2761 2.00000
38 -10.2659 2.00000
39 -10.2280 2.00000
40 -9.6987 2.00000
41 -9.6871 2.00000
42 -9.6538 2.00000
43 -9.5626 2.00000
44 -9.5425 2.00000
45 -9.4266 2.00000
46 -9.3736 2.00000
47 -9.3707 2.00000
48 -9.3566 2.00000
49 -9.2940 2.00000
50 -8.6607 2.00000
51 -8.6448 2.00000
52 -8.6065 2.00000
53 -8.4413 2.00000
54 -8.4329 2.00000
55 -8.3470 2.00000
56 -8.2391 2.00000
57 -8.0280 2.00000
58 -7.8429 2.00000
59 -7.7285 2.00000
60 -7.5188 2.00000
61 -7.5111 2.00000
62 -7.4428 2.00000
63 -7.4067 2.00000
64 -7.3023 2.00000
65 -7.2491 2.00000
66 -6.9737 2.00000
67 -6.8917 2.00000
68 -6.8519 2.00000
69 -6.7732 2.00000
70 -6.6531 2.00000
71 -6.6463 2.00000
72 -6.5782 2.00000
73 -6.5020 2.00000
74 -6.4529 2.00000
75 -6.3322 2.00000
76 -6.0367 2.00000
77 -5.9962 2.00000
78 -5.9395 2.00000
79 -5.8985 2.00000
80 -5.8422 2.00000
81 -5.7774 2.00000
82 -5.7685 2.00000
83 -5.6105 2.00000
84 -5.5959 2.00000
85 -5.5447 2.00000
86 -5.5103 2.00000
87 -5.4494 2.00000
88 -5.4236 2.00000
89 -5.3791 2.00000
90 -5.3511 2.00000
91 -5.3434 2.00000
92 -5.2983 2.00000
93 -5.2252 2.00000
94 -5.1727 2.00000
95 -5.1471 2.00000
96 -5.0798 2.00000
97 -4.9824 2.00000
98 -4.9583 2.00000
99 -4.9286 2.00000
100 -4.9102 2.00000
101 -4.8638 2.00000
102 -4.8497 2.00000
103 -4.8251 2.00000
104 -4.7507 2.00000
105 -4.6672 2.00000
106 -4.6366 2.00000
107 -4.6232 2.00000
108 -4.5959 2.00000
109 -4.5207 2.00000
110 -4.5033 2.00000
111 -4.4795 2.00000
112 -4.4263 2.00000
113 -4.3896 2.00000
114 -4.3529 2.00000
115 -4.3035 2.00000
116 -4.2693 2.00000
117 -4.2348 2.00000
118 -4.2129 2.00000
119 -4.1681 2.00000
120 -4.1334 2.00000
121 -4.0283 2.00000
122 -4.0198 2.00000
123 -3.9445 2.00000
124 -3.8981 2.00000
125 -3.8722 2.00000
126 -3.8204 2.00000
127 -3.7940 2.00000
128 -3.7784 2.00000
129 -3.6510 2.00000
130 -3.6157 2.00000
131 -3.4055 2.00000
132 -3.3891 2.00000
133 -3.3230 2.00000
134 -3.3114 2.00000
135 -3.2303 2.00000
136 -3.2282 2.00000
137 -3.0681 2.00000
138 -3.0578 2.00000
139 -3.0527 2.00000
140 -2.9966 2.00000
141 -2.8717 2.00000
142 -2.8425 2.00000
143 -2.7341 2.00000
144 -2.6410 2.00000
145 -2.6026 2.00000
146 -2.5071 2.00000
147 -2.3114 2.00000
148 -2.3089 2.00000
149 -2.2811 2.00000
150 -2.1958 2.00000
151 -2.1867 2.00000
152 -2.1336 2.00000
153 -2.1199 2.00000
154 -2.0178 2.00000
155 -2.0141 2.00000
156 -1.8909 2.00000
157 -1.8797 2.00000
158 -1.8189 2.00000
159 -1.7987 2.00000
160 -1.6862 2.00000
161 -1.6608 2.00000
162 -1.6104 2.00000
163 -1.1683 2.05490
164 -0.8244 0.64542
165 0.3991 -0.00000
166 0.4105 -0.00000
167 0.8686 -0.00000
168 0.8731 -0.00000
169 1.5745 -0.00000
170 1.5916 -0.00000
171 1.6418 -0.00000
172 1.6445 -0.00000
173 1.6567 -0.00000
174 1.6812 -0.00000
175 1.8147 -0.00000
176 1.8165 -0.00000
177 2.0065 -0.00000
178 2.0200 -0.00000
179 2.2264 -0.00000
180 2.2382 -0.00000
181 2.2745 -0.00000
182 2.2805 -0.00000
183 2.3879 -0.00000
184 2.3942 -0.00000
185 2.4114 -0.00000
186 2.4172 -0.00000
187 2.4298 -0.00000
188 2.4408 -0.00000
189 2.6265 -0.00000
190 2.6310 -0.00000
191 2.6578 -0.00000
192 2.6845 -0.00000
193 2.8374 -0.00000
194 2.8571 -0.00000
195 3.3561 -0.00000
196 3.3575 -0.00000
197 3.4464 -0.00000
198 3.4478 -0.00000
199 3.5177 -0.00000
200 3.5307 -0.00000
201 3.5425 -0.00000
202 3.5552 -0.00000
203 3.6459 -0.00000
204 3.6660 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0699 2.00000
2 -24.9280 2.00000
3 -24.4258 2.00000
4 -24.3497 2.00000
5 -22.0296 2.00000
6 -21.6728 2.00000
7 -21.6639 2.00000
8 -21.5576 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
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Hartree 32762.08764-27472.85145 31809.52323 78.44250 -78.50476 -56.47664
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Total -5.4218857 -18.2725359 -19.6858001 1.1500689 -1.9798104 -1.1411796
in kB -4.1301604 -13.9192357 -14.9957999 0.8760733 -1.5081348 -0.8693018
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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0.259E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.564E+02 0.236E+02 0.209E+02 0.617E+01 0.169E-04 0.194E-02 0.199E-04
0.261E+02 0.622E+03 -.500E+02 -.499E+02 -.643E+03 0.565E+02 0.238E+02 0.209E+02 -.647E+01 0.210E-04 0.166E-02 -.210E-03
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0.261E+02 0.622E+03 0.507E+02 -.499E+02 -.643E+03 -.571E+02 0.238E+02 0.210E+02 0.642E+01 0.287E-04 0.148E-02 -.137E-03
0.260E+02 0.618E+03 -.505E+02 -.497E+02 -.639E+03 0.565E+02 0.237E+02 0.207E+02 -.597E+01 0.375E-04 0.173E-02 0.325E-03
0.404E+02 -.863E+02 0.310E+02 -.455E+02 0.872E+02 -.355E+02 0.513E+01 -.949E+00 0.450E+01 0.364E-05 -.549E-03 -.581E-04
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0.414E+02 -.854E+02 -.291E+02 -.465E+02 0.865E+02 0.336E+02 0.509E+01 -.107E+01 -.446E+01 0.249E-04 -.573E-03 -.110E-03
0.416E+02 -.120E+03 -.294E+01 -.459E+02 0.124E+03 0.120E+01 0.484E+01 -.546E+01 0.217E+01 -.338E-04 -.660E-03 0.104E-03
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0.375E+02 -.828E+02 0.293E+02 -.427E+02 0.838E+02 -.337E+02 0.514E+01 -.970E+00 0.439E+01 0.412E-05 -.559E-03 -.712E-04
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0.346E+02 -.847E+02 -.334E+02 -.397E+02 0.857E+02 0.379E+02 0.504E+01 -.967E+00 -.445E+01 0.927E-05 -.566E-03 -.877E-04
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0.156E+02 -.131E+03 -.188E+02 -.158E+02 0.136E+03 0.189E+02 0.186E+00 -.574E+01 -.593E-01 -.321E-03 -.149E-02 0.469E-03
0.233E+02 -.469E+03 -.323E+02 -.247E+02 0.469E+03 0.340E+02 0.122E+01 -.928E+00 -.143E+01 -.568E-03 -.503E-02 0.971E-03
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-.166E+02 -.755E+03 0.342E+03 0.227E+02 0.772E+03 -.385E+03 -.595E+01 -.176E+02 0.442E+02 -.962E-03 -.469E-02 -.218E-02
0.474E+02 -.781E+03 -.334E+03 -.582E+02 0.798E+03 0.377E+03 0.110E+02 -.167E+02 -.432E+02 0.318E-03 -.420E-02 0.191E-02
0.197E+03 -.739E+03 0.415E+02 -.236E+03 0.750E+03 -.331E+02 0.384E+02 -.112E+02 -.855E+01 -.143E-02 -.445E-02 -.140E-03
0.113E+03 -.822E+03 -.158E+03 -.116E+03 0.833E+03 0.162E+03 0.366E+01 -.109E+02 -.482E+01 -.323E-02 0.267E-02 0.492E-02
-.174E+03 -.759E+03 0.244E+03 0.179E+03 0.760E+03 -.251E+03 -.542E+01 -.102E-02 0.677E+01 0.385E-02 -.273E-02 -.513E-02
-----------------------------------------------------------------------------------------------
-.767E+02 0.125E+02 0.136E+02 -.853E-13 0.102E-11 -.284E-12 0.767E+02 -.125E+02 -.136E+02 -.370E-03 -.454E-01 0.222E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50090 7.77724 0.68199 -0.002738 0.000846 0.011737
6.50409 9.75373 4.81871 -0.008926 0.002644 -0.014386
0.75282 7.77501 2.09238 -0.001070 -0.000231 -0.013487
0.75484 9.70346 3.44474 -0.003361 -0.007809 0.012237
6.56041 13.71298 4.72930 -0.035581 -0.052397 -0.022747
0.79170 13.60725 3.32784 0.024822 0.024217 0.058870
6.50100 11.60712 0.71105 0.020753 -0.017456 0.000325
6.47359 5.80610 4.79189 0.002558 0.002509 -0.006126
0.75973 11.60644 2.08973 0.012248 -0.000614 -0.003263
0.72558 5.78833 3.40239 0.000860 -0.001256 0.006101
2.59331 16.67595 5.71042 -0.204470 -0.298661 -0.067168
6.50267 7.79159 6.11644 0.003860 -0.002089 0.013376
6.50682 9.71583 10.17647 0.000540 -0.012763 -0.013036
0.75472 7.80291 7.51978 0.003240 -0.013901 -0.015531
0.76200 9.78035 8.80316 -0.003819 -0.016374 0.026304
6.50557 13.59623 10.29673 0.028455 0.053206 -0.082555
0.75434 13.70574 8.92182 0.025257 -0.278751 0.115291
6.51455 11.75149 6.08887 -0.001650 0.003690 0.001943
6.47374 5.78657 10.21680 0.004806 -0.000935 -0.008161
0.76060 11.76299 7.50143 -0.007991 0.117640 0.077420
0.72675 5.80988 8.83084 0.002943 -0.009401 0.006254
2.66845 7.77682 0.68280 0.001531 -0.000580 0.008062
2.67447 9.74374 4.81293 0.002319 0.026879 -0.009568
4.58501 7.77765 2.09117 -0.000183 -0.002087 -0.010035
4.59156 9.70644 3.44336 -0.000557 -0.027218 0.017573
2.71008 13.67125 4.70599 0.056490 0.198768 0.095853
4.64317 13.63769 3.34564 -0.020025 0.009609 0.032728
2.68683 11.60510 0.72199 -0.006990 -0.003546 -0.007709
2.64191 5.80069 4.79071 0.002372 -0.001605 -0.006342
4.60089 11.62524 2.11415 0.003091 -0.034132 -0.037652
4.55787 5.79046 3.40164 0.003744 0.000094 0.006960
2.66867 7.78504 6.11592 0.004799 0.001842 0.012081
2.67804 9.71663 10.18051 -0.002898 -0.002735 -0.004515
4.58568 7.79612 7.51589 0.002437 -0.000143 -0.013778
4.59227 9.76953 8.80231 -0.001638 0.008935 0.014131
2.68021 13.59137 10.30877 -0.080841 0.009101 -0.046141
4.58196 13.68260 8.91170 -0.041857 -0.022636 0.007097
2.68146 11.73200 6.09763 -0.019142 0.090092 -0.005990
2.64172 5.78632 10.21788 0.003085 -0.002741 -0.006090
4.59914 11.75466 7.50225 -0.002684 0.031704 0.019635
4.55743 5.80574 8.83097 0.001607 -0.003736 0.005428
4.59834 16.71616 8.03493 -0.174580 -0.114751 0.051309
2.72746 15.03041 5.63974 0.059339 0.038533 -0.063507
0.85779 14.92914 2.29175 0.001467 0.018481 0.003792
2.55796 4.50316 5.86515 0.000025 -0.002851 0.001929
0.64045 4.48024 2.34046 -0.000760 -0.004773 -0.002134
2.77105 14.91166 0.50239 0.043118 -0.000831 0.005877
0.93942 15.13885 8.17215 -0.462428 0.986923 -0.480668
2.55694 4.48100 0.44568 -0.000713 -0.005727 0.000879
0.64268 4.52266 7.74407 -0.000761 -0.009108 -0.003414
6.52864 15.05567 5.68762 0.006716 0.011065 0.021788
4.70907 14.93257 2.27818 0.006089 0.004475 0.031167
6.38879 4.51054 5.86855 -0.000604 -0.004455 0.001560
4.47423 4.48268 2.33924 -0.000912 -0.003279 -0.000283
6.60688 14.92645 0.47980 -0.003882 0.002336 0.013896
4.54556 15.07218 8.04650 0.052637 -0.039015 0.011507
6.38971 4.48169 0.44514 -0.000738 -0.003747 0.000510
4.47309 4.51719 7.74594 -0.000123 -0.006597 -0.002344
0.09370 15.03239 1.64018 -0.017936 -0.005975 -0.011792
7.14935 4.42571 6.52045 0.003437 -0.002523 0.000086
1.39933 4.38982 1.68918 0.002486 -0.002453 -0.001761
2.00755 15.03242 1.15227 -0.007515 0.001146 0.004009
0.27667 15.83235 7.89601 0.473487 -0.795165 0.423955
7.14789 4.39253 1.09773 0.002478 -0.002972 -0.001258
1.40445 4.43235 7.09447 0.002285 -0.004972 -0.001614
7.23756 15.73464 5.67138 -0.023657 0.035341 -0.076970
3.93477 15.03900 1.63644 -0.015532 0.000755 0.020171
3.31750 4.41777 6.51779 0.004635 -0.001839 -0.000514
5.23246 4.39242 1.68698 0.002039 -0.000766 0.001019
5.84412 15.03350 1.13523 -0.027222 0.041989 0.027488
3.31593 4.39132 1.09704 0.001766 -0.001222 0.000245
5.23446 4.43043 7.09520 0.003152 -0.005334 -0.001235
3.47164 18.42338 6.95116 -0.035014 -0.516739 0.080654
3.51464 17.34717 6.92875 -0.157194 -0.407463 0.182490
6.15400 17.08127 7.81868 -0.050637 -0.005818 0.003361
2.78081 17.20726 4.21086 0.067891 -0.029956 0.281397
4.26025 17.23657 9.50638 0.139210 -0.001748 0.110053
1.00894 16.92311 5.99818 -0.074375 0.031972 -0.194757
3.33060 19.98490 7.14321 0.511152 -0.215819 -0.684367
4.36890 19.30173 5.72292 -0.094220 1.254906 0.092354
-----------------------------------------------------------------------------------
total drift: 0.006158 0.007803 0.023469
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.9053310925 eV
energy without entropy= -443.8779908284 energy(sigma->0) = -443.89621767
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.927 0.061 1.711
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.705 0.923 0.166 1.794
6 0.710 0.926 0.152 1.789
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.916 0.149 1.772
11 0.627 0.942 0.469 2.038
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.707
15 0.724 0.923 0.060 1.707
16 0.712 0.924 0.152 1.789
17 0.705 0.920 0.176 1.802
18 0.726 0.919 0.056 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.915 0.055 1.696
21 0.706 0.915 0.149 1.770
22 0.725 0.925 0.057 1.706
23 0.723 0.926 0.061 1.711
24 0.725 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.703 0.913 0.168 1.784
27 0.711 0.921 0.152 1.784
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.726 0.938 0.059 1.724
31 0.706 0.916 0.149 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.712 0.922 0.153 1.787
37 0.703 0.915 0.173 1.791
38 0.725 0.919 0.055 1.699
39 0.706 0.917 0.149 1.773
40 0.725 0.917 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.628 0.953 0.483 2.065
43 1.236 2.967 0.005 4.208
44 1.247 2.936 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.239 2.949 0.009 4.197
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.944 0.010 4.198
52 1.247 2.937 0.009 4.192
53 1.247 2.932 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.236 2.974 0.005 4.215
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.139 0.005 0.000 0.144
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.132 0.004 0.000 0.137
74 0.963 2.265 0.008 3.236
75 1.472 3.753 0.005 5.230
76 1.475 3.746 0.006 5.226
77 1.474 3.751 0.006 5.231
78 1.471 3.756 0.005 5.232
79 1.498 3.567 0.001 5.067
80 1.499 3.565 0.001 5.066
--------------------------------------------------
tot 61.80 110.37 5.01 177.18
total amount of memory used by VASP MPI-rank0 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 828.992
User time (sec): 826.692
System time (sec): 2.300
Elapsed time (sec): 829.217
Maximum memory used (kb): 1602384.
Average memory used (kb): N/A
Minor page faults: 189722
Major page faults: 0
Voluntary context switches: 9205