iterations/neb0_image03_iter23_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 13:16:40
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.542 0.437- 51 1.65 6 2.36 27 2.37 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.37
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.333 0.659 0.528- 76 1.59 78 1.64 43 1.64 74 1.66
12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.38
15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.848 0.537 0.950- 55 1.68 7 2.35 17 2.37 37 2.37
17 0.098 0.542 0.823- 48 1.63 16 2.37 36 2.38 20 2.42
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.464 0.692- 15 2.37 18 2.38 38 2.38 17 2.42
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.38
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.33 24 2.36 2 2.36 23 2.36
26 0.354 0.541 0.435- 43 1.64 27 2.37 6 2.37 38 2.40
27 0.606 0.538 0.309- 52 1.68 30 2.36 26 2.37 5 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.195- 25 2.33 27 2.36 7 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.38
37 0.598 0.541 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 2.40
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.600 0.660 0.742- 77 1.60 75 1.61 56 1.64 74 1.67
43 0.359 0.594 0.519- 11 1.64 26 1.64
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 0.047- 62 1.01 36 1.68
48 0.125 0.599 0.754- 63 0.96 17 1.63
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.594 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 0.038 0.624 0.730- 48 0.96
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.945 0.621 0.523- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.452 0.726 0.642- 74 1.07
74 0.454 0.684 0.642- 73 1.07 11 1.66 42 1.67
75 0.803 0.675 0.721- 42 1.61
76 0.363 0.678 0.390- 11 1.59
77 0.556 0.681 0.878- 42 1.60
78 0.125 0.668 0.555- 11 1.64
79 0.440 0.787 0.654-
80 0.572 0.763 0.522-
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)
0.848376000 0.307119620 0.062888770
0.848780170 0.385126960 0.444635620
0.098308000 0.307013810 0.193043490
0.098497060 0.383153030 0.317850520
0.856250670 0.541599900 0.436729960
0.103420850 0.537313830 0.307055820
0.848314740 0.458310960 0.065686980
0.844877140 0.229308910 0.442169800
0.099227730 0.458287450 0.192803890
0.094759210 0.228584060 0.313936340
0.333232950 0.658688120 0.528040060
0.848722370 0.307678790 0.564439490
0.849086670 0.383684490 0.939022790
0.098621280 0.308132240 0.693959180
0.099455650 0.386182410 0.812385910
0.847993520 0.536906270 0.950040480
0.098397980 0.542206810 0.822690610
0.850071480 0.463998190 0.561739640
0.844924970 0.228519480 0.942686700
0.099116000 0.464457290 0.692244470
0.094960030 0.229447110 0.814835020
0.348303770 0.307102480 0.062960260
0.349032330 0.384759520 0.444076650
0.598374860 0.307147370 0.192968960
0.599242780 0.383269330 0.317803170
0.353882770 0.540577430 0.434956320
0.606020820 0.538464390 0.308633000
0.350848000 0.458275620 0.066726370
0.344840990 0.229072210 0.442030430
0.600518050 0.458998310 0.195130570
0.594886110 0.228702370 0.313909400
0.348338770 0.307411760 0.564373020
0.349575220 0.383737930 0.939466130
0.598527730 0.307868050 0.693547660
0.599291010 0.385816640 0.812191130
0.349757490 0.536666300 0.951093050
0.597632640 0.540543570 0.822212850
0.349933580 0.463378150 0.562619550
0.344850300 0.228508680 0.942800850
0.600195150 0.464264500 0.692378820
0.594834430 0.229270360 0.814856580
0.599747600 0.659976990 0.742361560
0.358884490 0.594421190 0.519431760
0.111867710 0.589483740 0.211345260
0.333867970 0.177827690 0.541185930
0.083598530 0.176925360 0.215911820
0.361916560 0.588754540 0.046509370
0.124871910 0.598787390 0.754048790
0.333711250 0.176973650 0.041151020
0.083905690 0.178626990 0.714498280
0.852847430 0.594391670 0.525631220
0.614191840 0.589768580 0.210713160
0.833747130 0.178127530 0.541504710
0.583900490 0.177063310 0.215828400
0.862207160 0.589381210 0.044448160
0.593533060 0.595316500 0.742296760
0.833854130 0.177005870 0.041099800
0.583756140 0.178388780 0.714684980
0.012237600 0.593591390 0.151216370
0.933035460 0.174751270 0.601625210
0.182688400 0.173339570 0.155857790
0.262117150 0.593610270 0.106243500
0.037716390 0.623913810 0.729889870
0.932862570 0.173445630 0.101256840
0.183365380 0.175032340 0.654606810
0.944666740 0.621331140 0.522953760
0.513603030 0.593915870 0.151154800
0.433026850 0.174425730 0.601369970
0.682900900 0.173467100 0.155690380
0.762697550 0.593743160 0.104671620
0.432796580 0.173414050 0.101224910
0.683166240 0.174937580 0.654683300
0.451551570 0.725624820 0.642133030
0.454156090 0.683558030 0.641658500
0.802676810 0.674589730 0.721418110
0.363295610 0.678490760 0.390465580
0.556164060 0.680516730 0.878331050
0.125025930 0.668231770 0.554718340
0.440015820 0.786796860 0.654482770
0.571585550 0.762931050 0.522327510
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)
0.84837600 0.30711962 0.06288877
0.84878017 0.38512696 0.44463562
0.09830800 0.30701381 0.19304349
0.09849706 0.38315303 0.31785052
0.85625067 0.54159990 0.43672996
0.10342085 0.53731383 0.30705582
0.84831474 0.45831096 0.06568698
0.84487714 0.22930891 0.44216980
0.09922773 0.45828745 0.19280389
0.09475921 0.22858406 0.31393634
0.33323295 0.65868812 0.52804006
0.84872237 0.30767879 0.56443949
0.84908667 0.38368449 0.93902279
0.09862128 0.30813224 0.69395918
0.09945565 0.38618241 0.81238591
0.84799352 0.53690627 0.95004048
0.09839798 0.54220681 0.82269061
0.85007148 0.46399819 0.56173964
0.84492497 0.22851948 0.94268670
0.09911600 0.46445729 0.69224447
0.09496003 0.22944711 0.81483502
0.34830377 0.30710248 0.06296026
0.34903233 0.38475952 0.44407665
0.59837486 0.30714737 0.19296896
0.59924278 0.38326933 0.31780317
0.35388277 0.54057743 0.43495632
0.60602082 0.53846439 0.30863300
0.35084800 0.45827562 0.06672637
0.34484099 0.22907221 0.44203043
0.60051805 0.45899831 0.19513057
0.59488611 0.22870237 0.31390940
0.34833877 0.30741176 0.56437302
0.34957522 0.38373793 0.93946613
0.59852773 0.30786805 0.69354766
0.59929101 0.38581664 0.81219113
0.34975749 0.53666630 0.95109305
0.59763264 0.54054357 0.82221285
0.34993358 0.46337815 0.56261955
0.34485030 0.22850868 0.94280085
0.60019515 0.46426450 0.69237882
0.59483443 0.22927036 0.81485658
0.59974760 0.65997699 0.74236156
0.35888449 0.59442119 0.51943176
0.11186771 0.58948374 0.21134526
0.33386797 0.17782769 0.54118593
0.08359853 0.17692536 0.21591182
0.36191656 0.58875454 0.04650937
0.12487191 0.59878739 0.75404879
0.33371125 0.17697365 0.04115102
0.08390569 0.17862699 0.71449828
0.85284743 0.59439167 0.52563122
0.61419184 0.58976858 0.21071316
0.83374713 0.17812753 0.54150471
0.58390049 0.17706331 0.21582840
0.86220716 0.58938121 0.04444816
0.59353306 0.59531650 0.74229676
0.83385413 0.17700587 0.04109980
0.58375614 0.17838878 0.71468498
0.01223760 0.59359139 0.15121637
0.93303546 0.17475127 0.60162521
0.18268840 0.17333957 0.15585779
0.26211715 0.59361027 0.10624350
0.03771639 0.62391381 0.72988987
0.93286257 0.17344563 0.10125684
0.18336538 0.17503234 0.65460681
0.94466674 0.62133114 0.52295376
0.51360303 0.59391587 0.15115480
0.43302685 0.17442573 0.60136997
0.68290090 0.17346710 0.15569038
0.76269755 0.59374316 0.10467162
0.43279658 0.17341405 0.10122491
0.68316624 0.17493758 0.65468330
0.45155157 0.72562482 0.64213303
0.45415609 0.68355803 0.64165850
0.80267681 0.67458973 0.72141811
0.36329561 0.67849076 0.39046558
0.55616406 0.68051673 0.87833105
0.12502593 0.66823177 0.55471834
0.44001582 0.78679686 0.65448277
0.57158555 0.76293105 0.52232751
position of ions in cartesian coordinates (Angst):
6.50119013 7.77817292 0.68154195
6.50428732 9.75380241 4.81863182
0.75334403 7.77549315 2.09206249
0.75479282 9.70381027 3.44462873
6.56153451 13.71666739 4.73295613
0.79252432 13.60811752 3.32764376
6.50072068 11.60727504 0.71186688
6.47437801 5.80752332 4.79190909
0.76039202 11.60667962 2.08946588
0.72614930 5.78916562 3.40220974
2.55359742 16.68206706 5.72250742
6.50384439 7.79233457 6.11697751
6.50663606 9.71727013 10.17643412
0.75574473 7.80381874 7.52061606
0.76213859 9.78053295 8.80403733
6.49825914 13.59779558 10.29583569
0.75403356 13.73203811 8.91571204
6.51418276 11.75131096 6.08771853
6.47474454 5.78753005 10.21614087
0.75953582 11.76293822 7.50203330
0.72768821 5.81102340 8.83057897
2.66908662 7.77773883 0.68231671
2.67466965 9.74449656 4.81257412
4.58540639 7.77887572 2.09125479
4.59205735 9.70675571 3.44411558
2.71183905 13.69077211 4.71373473
4.64399815 13.63725683 3.34473607
2.68858331 11.60638001 0.72313102
2.64255099 5.80152860 4.79039870
4.60182987 11.62468300 2.11468072
4.55867175 5.79216196 3.40191778
2.66935483 7.78557172 6.11625715
2.67882987 9.71862356 10.18123871
4.58657785 7.79712781 7.51615631
4.59242694 9.77126939 8.80192645
2.68022662 13.59171805 10.30724267
4.57971868 13.68991456 8.91053443
2.68157602 11.73560770 6.09725434
2.64262233 5.78725653 10.21737794
4.59935545 11.75805558 7.50348929
4.55827572 5.80654699 8.83081262
4.59592583 16.71470924 8.04516524
2.75016774 15.05442994 5.62921704
0.85725345 14.92938310 2.29040353
2.55846364 4.50369964 5.86497263
0.64062390 4.48084705 2.33989253
2.77340279 14.91091523 0.50403414
0.95690593 15.16500920 8.17182279
2.55726268 4.48207005 0.44596430
0.64297769 4.52394287 7.74320363
6.53545514 15.05368231 5.69640220
4.70661349 14.93659701 2.28355330
6.38908763 4.51129345 5.86842733
4.47448784 4.48434080 2.33898849
6.60717969 14.92678640 0.48169627
4.54830319 15.07710474 8.04446299
6.38990758 4.48288606 0.44540922
4.47338168 4.51790992 7.74522695
0.09377795 15.03341426 1.63877112
7.14994403 4.42578561 6.51996882
1.39995948 4.39003262 1.68907139
2.00862993 15.03389242 1.15138843
0.28902447 15.80136593 7.91000629
7.14861916 4.39271871 1.09734670
1.40514724 4.43290405 7.09414420
7.23907570 15.73595672 5.66738587
3.93579138 15.04163211 1.63810387
3.31832805 4.41754092 6.51720272
5.23313789 4.39326247 1.68725713
5.84462760 15.03725802 1.13435356
3.31656347 4.39191891 1.09700067
5.23517121 4.43050414 7.09497314
3.46028484 18.37731932 6.95896260
3.48024353 17.31192738 6.95382000
6.15099266 17.08479442 7.81819563
2.78397059 17.18359269 4.23157701
4.26194081 17.23490281 9.51870195
0.95808620 16.92377145 6.01162688
3.37188523 19.92657464 7.09279994
4.38011723 19.32214436 5.66059903
--------------------------------------------------------------------------------------------------------
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 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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 2355
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2098892E+04 (-0.1160112E+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 = 22460.45994724
-Hartree energ DENC = -36641.12211920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78492111
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00578442
eigenvalues EBANDS = -530.32400823
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.89187823 eV
energy without entropy = 2098.88609381 energy(sigma->0) = 2098.88995009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2236491E+04 (-0.2146548E+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 = 22460.45994724
-Hartree energ DENC = -36641.12211920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78492111
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01187429
eigenvalues EBANDS = -2766.79704265
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.59881491 eV
energy without entropy = -137.58694061 energy(sigma->0) = -137.59485681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3269712E+03 (-0.3223457E+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 = 22460.45994724
-Hartree energ DENC = -36641.12211920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78492111
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03267046
eigenvalues EBANDS = -3093.74746261
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.57003104 eV
energy without entropy = -464.53736058 energy(sigma->0) = -464.55914088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1289444E+02 (-0.1284161E+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 = 22460.45994724
-Hartree energ DENC = -36641.12211920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78492111
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03102666
eigenvalues EBANDS = -3106.64354347
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.46446810 eV
energy without entropy = -477.43344143 energy(sigma->0) = -477.45412588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4870632E+00 (-0.4868312E+00)
number of electron 325.9999989 magnetization
augmentation part 12.3356692 magnetization
Broyden mixing:
rms(total) = 0.43310E+01 rms(broyden)= 0.43280E+01
rms(prec ) = 0.45309E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.45994724
-Hartree energ DENC = -36641.12211920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78492111
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03110159
eigenvalues EBANDS = -3107.13053172
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.95153127 eV
energy without entropy = -477.92042968 energy(sigma->0) = -477.94116408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2660768E+02 (-0.1475794E+02)
number of electron 326.0000043 magnetization
augmentation part 7.8963764 magnetization
Broyden mixing:
rms(total) = 0.41361E+01 rms(broyden)= 0.41341E+01
rms(prec ) = 0.45362E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5356
0.5356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.45994724
-Hartree energ DENC = -37031.08539061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.88722366
PAW double counting = 19967.10586648 -19298.60146327
entropy T*S EENTRO = 0.01998122
eigenvalues EBANDS = -2711.01188685
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.34384793 eV
energy without entropy = -451.36382915 energy(sigma->0) = -451.35050833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.3074695E+01 (-0.1353404E+02)
number of electron 325.9999988 magnetization
augmentation part 9.6154356 magnetization
Broyden mixing:
rms(total) = 0.21863E+01 rms(broyden)= 0.21835E+01
rms(prec ) = 0.23227E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7610
1.1613 0.3607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.45994724
-Hartree energ DENC = -37067.00368250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.41531914
PAW double counting = 23536.63591254 -22866.18953417
entropy T*S EENTRO = -0.02207156
eigenvalues EBANDS = -2678.59630754
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.41854264 eV
energy without entropy = -454.39647108 energy(sigma->0) = -454.41118545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.6513909E+01 (-0.9898697E+00)
number of electron 325.9999995 magnetization
augmentation part 9.6630861 magnetization
Broyden mixing:
rms(total) = 0.13571E+01 rms(broyden)= 0.13569E+01
rms(prec ) = 0.14906E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1140
0.4031 0.9516 1.9872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.45994724
-Hartree energ DENC = -37116.96791435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.27071633
PAW double counting = 29073.18283194 -28403.67523408
entropy T*S EENTRO = -0.01158173
eigenvalues EBANDS = -2626.04527344
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.90463389 eV
energy without entropy = -447.89305217 energy(sigma->0) = -447.90077332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.1544517E+01 (-0.1703992E+01)
number of electron 326.0000035 magnetization
augmentation part 8.8329429 magnetization
Broyden mixing:
rms(total) = 0.11945E+01 rms(broyden)= 0.11846E+01
rms(prec ) = 0.12510E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8887
1.9688 0.9677 0.3894 0.2291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.45994724
-Hartree energ DENC = -37142.80926054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.55093001
PAW double counting = 34817.47677038 -34149.18288667
entropy T*S EENTRO = 0.02719989
eigenvalues EBANDS = -2603.76469115
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.36011664 eV
energy without entropy = -446.38731653 energy(sigma->0) = -446.36918327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.7607259E+00 (-0.4376351E+00)
number of electron 326.0000040 magnetization
augmentation part 8.8280812 magnetization
Broyden mixing:
rms(total) = 0.10888E+01 rms(broyden)= 0.10880E+01
rms(prec ) = 0.11449E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8375
1.9273 0.9668 0.4008 0.4465 0.4465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.45994724
-Hartree energ DENC = -37144.82430709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.59427421
PAW double counting = 34949.66494064 -34281.11017863
entropy T*S EENTRO = 0.01035766
eigenvalues EBANDS = -2601.27629898
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59939074 eV
energy without entropy = -445.60974840 energy(sigma->0) = -445.60284329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.5613067E+00 (-0.4533759E-01)
number of electron 326.0000036 magnetization
augmentation part 8.8611480 magnetization
Broyden mixing:
rms(total) = 0.97409E+00 rms(broyden)= 0.97355E+00
rms(prec ) = 0.10331E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8877
1.6971 0.9869 0.9869 0.9250 0.4084 0.3219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.45994724
-Hartree energ DENC = -37144.54163228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.48165477
PAW double counting = 34694.08500241 -34025.29804540
entropy T*S EENTRO = 0.00345744
eigenvalues EBANDS = -2601.11034240
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.03808402 eV
energy without entropy = -445.04154146 energy(sigma->0) = -445.03923650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.4150492E+00 (-0.8518173E+00)
number of electron 325.9999997 magnetization
augmentation part 9.6312117 magnetization
Broyden mixing:
rms(total) = 0.96359E+00 rms(broyden)= 0.95138E+00
rms(prec ) = 0.10747E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9218
2.1831 1.0234 1.0234 0.7553 0.7553 0.3969 0.3152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.45994724
-Hartree energ DENC = -37148.14202189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.75103917
PAW double counting = 33703.76191114 -33034.36051844
entropy T*S EENTRO = -0.00487871
eigenvalues EBANDS = -2596.97038754
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.62303481 eV
energy without entropy = -444.61815611 energy(sigma->0) = -444.62140858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.3323585E+00 (-0.7327083E-01)
number of electron 326.0000038 magnetization
augmentation part 8.9308404 magnetization
Broyden mixing:
rms(total) = 0.63680E+00 rms(broyden)= 0.62429E+00
rms(prec ) = 0.67914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9126
2.3227 1.1831 1.1831 0.7846 0.5631 0.5631 0.3959 0.3050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.45994724
-Hartree energ DENC = -37148.17718051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21801169
PAW double counting = 34797.21869342 -34127.94199299
entropy T*S EENTRO = 0.01675838
eigenvalues EBANDS = -2597.96678776
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29067632 eV
energy without entropy = -444.30743470 energy(sigma->0) = -444.29626245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.3348954E+00 (-0.1897822E+00)
number of electron 326.0000018 magnetization
augmentation part 9.2474717 magnetization
Broyden mixing:
rms(total) = 0.22920E+00 rms(broyden)= 0.22393E+00
rms(prec ) = 0.24707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9290
2.3434 1.2783 1.1103 1.1103 0.6422 0.6422 0.5444 0.3873 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.45994724
-Hartree energ DENC = -37151.88708618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17358554
PAW double counting = 34632.42037612 -33962.98224196
entropy T*S EENTRO = -0.06745944
eigenvalues EBANDS = -2593.95477646
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.95578094 eV
energy without entropy = -443.88832150 energy(sigma->0) = -443.93329446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2409089E-01 (-0.7012747E-02)
number of electron 326.0000024 magnetization
augmentation part 9.1832124 magnetization
Broyden mixing:
rms(total) = 0.83506E-01 rms(broyden)= 0.82811E-01
rms(prec ) = 0.85405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9834
2.3394 1.5918 1.5918 0.8775 0.8775 0.6824 0.6824 0.5009 0.3885 0.3015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.45994724
-Hartree energ DENC = -37151.10666406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19784802
PAW double counting = 34718.38061362 -34048.90380033
entropy T*S EENTRO = -0.04712233
eigenvalues EBANDS = -2594.84256822
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.97987184 eV
energy without entropy = -443.93274951 energy(sigma->0) = -443.96416439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1754100E-01 (-0.2012433E-02)
number of electron 326.0000019 magnetization
augmentation part 9.2562490 magnetization
Broyden mixing:
rms(total) = 0.18998E+00 rms(broyden)= 0.18934E+00
rms(prec ) = 0.20993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0522
2.2604 2.2604 1.5994 0.9978 0.9978 1.0220 0.6371 0.6371 0.4747 0.3860
0.3010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.45994724
-Hartree energ DENC = -37152.96370818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25364664
PAW double counting = 34795.45585958 -34125.97101461
entropy T*S EENTRO = -0.06632181
eigenvalues EBANDS = -2593.04769591
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.99741284 eV
energy without entropy = -443.93109103 energy(sigma->0) = -443.97530557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1319324E-01 (-0.1091622E-02)
number of electron 326.0000026 magnetization
augmentation part 9.1423714 magnetization
Broyden mixing:
rms(total) = 0.76832E-01 rms(broyden)= 0.73399E-01
rms(prec ) = 0.80906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0449
2.2901 1.9922 1.9922 1.0083 1.0083 0.9166 0.9166 0.6321 0.6321 0.4638
0.3857 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.45994724
-Hartree energ DENC = -37153.47537225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36130968
PAW double counting = 34856.93401663 -34187.43773138
entropy T*S EENTRO = -0.03305467
eigenvalues EBANDS = -2592.67520905
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.98421959 eV
energy without entropy = -443.95116492 energy(sigma->0) = -443.97320137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.6877291E-02 (-0.3787710E-03)
number of electron 326.0000023 magnetization
augmentation part 9.1827876 magnetization
Broyden mixing:
rms(total) = 0.25901E-01 rms(broyden)= 0.25433E-01
rms(prec ) = 0.28792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0944
2.5504 2.1578 2.1578 1.1618 1.1618 0.9433 0.9433 0.6323 0.6323 0.7341
0.4660 0.3857 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.45994724
-Hartree energ DENC = -37154.25317710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37330771
PAW double counting = 34858.08406256 -34188.58382286
entropy T*S EENTRO = -0.04799040
eigenvalues EBANDS = -2591.90529824
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.99109688 eV
energy without entropy = -443.94310649 energy(sigma->0) = -443.97510008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3007440E-02 (-0.1516025E-03)
number of electron 326.0000024 magnetization
augmentation part 9.1661415 magnetization
Broyden mixing:
rms(total) = 0.15523E-01 rms(broyden)= 0.15298E-01
rms(prec ) = 0.17135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1324
3.2161 2.4283 1.6709 1.1913 1.1913 1.1466 0.6344 0.6344 0.9041 0.9041
0.7822 0.3008 0.3856 0.4635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.45994724
-Hartree energ DENC = -37154.93991903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41844121
PAW double counting = 34881.34491508 -34211.85030700
entropy T*S EENTRO = -0.04250384
eigenvalues EBANDS = -2591.26655220
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.99410432 eV
energy without entropy = -443.95160049 energy(sigma->0) = -443.97993638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2491438E-02 (-0.9273830E-04)
number of electron 326.0000024 magnetization
augmentation part 9.1713949 magnetization
Broyden mixing:
rms(total) = 0.60294E-02 rms(broyden)= 0.59715E-02
rms(prec ) = 0.70186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1064
2.6659 2.4297 1.6266 1.6266 1.1648 1.1648 0.6344 0.6344 0.9091 0.9091
0.9235 0.7563 0.4642 0.3856 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.45994724
-Hartree energ DENC = -37155.47719338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43307328
PAW double counting = 34892.34825830 -34222.85770597
entropy T*S EENTRO = -0.04450358
eigenvalues EBANDS = -2590.74034586
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.99659576 eV
energy without entropy = -443.95209218 energy(sigma->0) = -443.98176124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.4443094E-03 (-0.3282026E-04)
number of electron 326.0000024 magnetization
augmentation part 9.1769411 magnetization
Broyden mixing:
rms(total) = 0.10718E-01 rms(broyden)= 0.10659E-01
rms(prec ) = 0.12366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0758
2.7748 2.1251 2.1251 1.4220 1.1435 1.1435 0.9791 0.9791 0.6344 0.6344
0.8421 0.8421 0.3008 0.4661 0.3856 0.4155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.45994724
-Hartree energ DENC = -37155.41030094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42395407
PAW double counting = 34882.07123211 -34212.58072301
entropy T*S EENTRO = -0.04601801
eigenvalues EBANDS = -2590.79700574
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.99704007 eV
energy without entropy = -443.95102206 energy(sigma->0) = -443.98170073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1252668E-02 (-0.1754294E-04)
number of electron 326.0000024 magnetization
augmentation part 9.1686609 magnetization
Broyden mixing:
rms(total) = 0.89874E-02 rms(broyden)= 0.88297E-02
rms(prec ) = 0.98177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2064
3.9800 2.6417 2.4507 1.3208 1.3208 1.1107 1.1107 0.6345 0.6345 0.8944
0.8944 0.9167 0.7244 0.7244 0.3008 0.3856 0.4641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.45994724
-Hartree energ DENC = -37155.60420542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43550209
PAW double counting = 34888.43787352 -34218.95152856
entropy T*S EENTRO = -0.04305941
eigenvalues EBANDS = -2590.61469641
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.99829274 eV
energy without entropy = -443.95523333 energy(sigma->0) = -443.98393960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1759464E-02 (-0.4318706E-04)
number of electron 326.0000024 magnetization
augmentation part 9.1768748 magnetization
Broyden mixing:
rms(total) = 0.11935E-01 rms(broyden)= 0.11824E-01
rms(prec ) = 0.13205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2063
4.1129 2.6010 2.6010 1.4180 1.4180 1.0711 1.0711 1.0159 1.0159 0.6345
0.6345 0.8038 0.8038 0.6806 0.6806 0.3008 0.3856 0.4642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.45994724
-Hartree energ DENC = -37155.99440740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44039382
PAW double counting = 34885.03268666 -34215.54720334
entropy T*S EENTRO = -0.04602175
eigenvalues EBANDS = -2590.22732165
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00005220 eV
energy without entropy = -443.95403045 energy(sigma->0) = -443.98471162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.2605789E-03 (-0.9883650E-05)
number of electron 326.0000024 magnetization
augmentation part 9.1672635 magnetization
Broyden mixing:
rms(total) = 0.11292E-01 rms(broyden)= 0.11118E-01
rms(prec ) = 0.12284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2233
4.6414 2.6247 2.4527 1.5885 1.5885 0.9084 0.9084 1.0389 1.0389 0.6343
0.6343 0.9216 0.9216 0.9035 0.3008 0.3856 0.4643 0.6432 0.6432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.45994724
-Hartree energ DENC = -37155.93342182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44098421
PAW double counting = 34886.81551771 -34217.33050536
entropy T*S EENTRO = -0.04248977
eigenvalues EBANDS = -2590.29221919
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00031278 eV
energy without entropy = -443.95782301 energy(sigma->0) = -443.98614952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2000205E-03 (-0.3687129E-05)
number of electron 326.0000024 magnetization
augmentation part 9.1703954 magnetization
Broyden mixing:
rms(total) = 0.42601E-02 rms(broyden)= 0.42495E-02
rms(prec ) = 0.46729E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3137
5.5764 2.5800 2.3100 2.3100 1.6455 1.1833 1.1833 1.0462 1.0462 1.1044
0.6342 0.6342 0.8618 0.8618 0.8639 0.3008 0.3856 0.4643 0.6405 0.6405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.45994724
-Hartree energ DENC = -37155.93802925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43749153
PAW double counting = 34884.49755680 -34215.01177468
entropy T*S EENTRO = -0.04359319
eigenvalues EBANDS = -2590.28398545
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00051280 eV
energy without entropy = -443.95691961 energy(sigma->0) = -443.98598174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.2221106E-03 (-0.4603799E-05)
number of electron 326.0000024 magnetization
augmentation part 9.1694099 magnetization
Broyden mixing:
rms(total) = 0.66439E-02 rms(broyden)= 0.66393E-02
rms(prec ) = 0.73859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3359
6.2761 2.6790 2.4452 2.4224 1.5485 1.0183 1.0183 1.1349 1.1349 0.9647
0.9647 0.6343 0.6343 0.8937 0.8937 0.9513 0.3008 0.3856 0.4643 0.6449
0.6449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.45994724
-Hartree energ DENC = -37155.90346623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43497604
PAW double counting = 34883.89904878 -34214.41243776
entropy T*S EENTRO = -0.04313614
eigenvalues EBANDS = -2590.31754105
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00073491 eV
energy without entropy = -443.95759877 energy(sigma->0) = -443.98635620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1714739E-04 (-0.7190272E-06)
number of electron 326.0000024 magnetization
augmentation part 9.1704558 magnetization
Broyden mixing:
rms(total) = 0.40748E-02 rms(broyden)= 0.40695E-02
rms(prec ) = 0.45368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3642
6.6199 2.7523 2.5089 2.5089 1.5770 1.2195 1.2195 1.1157 1.1157 1.1167
0.6343 0.6343 0.9887 0.9887 0.8690 0.8690 0.8453 0.3008 0.3856 0.4643
0.6387 0.6387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.45994724
-Hartree energ DENC = -37155.91621941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43442050
PAW double counting = 34883.30429903 -34213.81749815
entropy T*S EENTRO = -0.04354378
eigenvalues EBANDS = -2590.30403170
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00075206 eV
energy without entropy = -443.95720828 energy(sigma->0) = -443.98623747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.4504509E-04 (-0.9264308E-06)
number of electron 326.0000024 magnetization
augmentation part 9.1713559 magnetization
Broyden mixing:
rms(total) = 0.20284E-02 rms(broyden)= 0.20122E-02
rms(prec ) = 0.22406E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3609
6.8994 2.9859 2.4059 2.4059 1.6334 1.3850 1.3850 1.0243 1.0243 0.9486
0.9486 0.6343 0.6343 0.8578 0.8578 1.0053 1.0053 0.3008 0.3856 0.8185
0.4643 0.6451 0.6451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.45994724
-Hartree energ DENC = -37155.91879139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43348325
PAW double counting = 34882.86344898 -34213.37624800
entropy T*S EENTRO = -0.04387797
eigenvalues EBANDS = -2590.30063342
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00079710 eV
energy without entropy = -443.95691913 energy(sigma->0) = -443.98617111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.2653509E-04 (-0.2069277E-06)
number of electron 326.0000024 magnetization
augmentation part 9.1719273 magnetization
Broyden mixing:
rms(total) = 0.82009E-03 rms(broyden)= 0.80130E-03
rms(prec ) = 0.89528E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3758
7.0481 3.0416 2.2517 2.2517 2.1480 1.4108 1.4108 1.0707 1.0707 1.0238
1.0238 0.6343 0.6343 0.8692 0.8692 0.9944 0.9944 0.9167 0.9167 0.3008
0.3856 0.4643 0.6433 0.6433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.45994724
-Hartree energ DENC = -37155.92178334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43308670
PAW double counting = 34882.50533698 -34213.01813513
entropy T*S EENTRO = -0.04407065
eigenvalues EBANDS = -2590.29707963
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00082364 eV
energy without entropy = -443.95675299 energy(sigma->0) = -443.98613342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1956991E-04 (-0.3458395E-06)
number of electron 326.0000024 magnetization
augmentation part 9.1721641 magnetization
Broyden mixing:
rms(total) = 0.33772E-03 rms(broyden)= 0.32717E-03
rms(prec ) = 0.36793E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3742
7.1894 3.1149 2.3655 2.0454 1.9184 1.9184 1.0299 1.0299 1.2538 1.2538
1.0252 1.0252 0.6343 0.6343 0.9904 0.9904 0.8726 0.8726 0.9441 0.3008
0.3856 0.8078 0.4643 0.6439 0.6439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.45994724
-Hartree energ DENC = -37155.92539055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43304683
PAW double counting = 34882.41440899 -34212.92735511
entropy T*S EENTRO = -0.04414484
eigenvalues EBANDS = -2590.29322998
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00084321 eV
energy without entropy = -443.95669837 energy(sigma->0) = -443.98612826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1034393E-04 (-0.1161670E-06)
number of electron 326.0000024 magnetization
augmentation part 9.1723925 magnetization
Broyden mixing:
rms(total) = 0.30843E-03 rms(broyden)= 0.30178E-03
rms(prec ) = 0.32392E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3902
7.3406 3.2518 2.3346 2.1574 2.1574 1.7051 1.4966 1.4966 1.0113 1.0113
1.0514 1.0514 0.6343 0.6343 1.0925 0.8678 0.8678 0.9651 0.9651 0.3008
0.3856 0.4643 0.8071 0.8071 0.6440 0.6440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.45994724
-Hartree energ DENC = -37155.92570558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43281931
PAW double counting = 34882.24382310 -34212.75669670
entropy T*S EENTRO = -0.04421692
eigenvalues EBANDS = -2590.29269821
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00085355 eV
energy without entropy = -443.95663664 energy(sigma->0) = -443.98611458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.9936059E-05 (-0.5383448E-07)
number of electron 326.0000024 magnetization
augmentation part 9.1723925 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.45994724
-Hartree energ DENC = -37155.93032737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43285213
PAW double counting = 34882.26739482 -34212.78031418
entropy T*S EENTRO = -0.04422189
eigenvalues EBANDS = -2590.28806844
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00086349 eV
energy without entropy = -443.95664160 energy(sigma->0) = -443.98612286
--------------------------------------------------------------------------------------------------------
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 -89.7744 2 -89.8058 3 -89.7753 4 -89.7835 5 -89.9195
6 -89.9347 7 -89.6646 8 -90.1225 9 -89.6675 10 -90.1149
11 -90.4327 12 -89.7525 13 -89.7870 14 -89.7601 15 -89.8310
16 -89.9194 17 -89.9289 18 -89.7518 19 -90.1102 20 -89.7559
21 -90.1195 22 -89.7728 23 -89.8212 24 -89.7733 25 -89.7737
26 -90.0199 27 -89.9145 28 -89.6328 29 -90.1251 30 -89.6520
31 -90.1153 32 -89.7575 33 -89.7866 34 -89.7597 35 -89.8299
36 -89.8674 37 -90.0179 38 -89.7798 39 -90.1097 40 -89.7924
41 -90.1216 42 -90.3063 43 -76.5043 44 -76.7375 45 -76.9029
46 -76.9057 47 -76.6385 48 -76.5501 49 -76.9044 50 -76.9050
51 -76.4518 52 -76.6869 53 -76.8987 54 -76.9033 55 -76.7091
56 -76.5245 57 -76.9046 58 -76.9014 59 -39.9480 60 -40.2073
61 -40.2391 62 -39.8576 63 -40.6211 64 -40.2347 65 -40.2123
66 -40.2656 67 -39.8526 68 -40.2151 69 -40.2349 70 -39.8922
71 -40.2374 72 -40.2072 73 -37.7346 74 -67.9562 75 -80.6713
76 -80.5258 77 -80.3834 78 -80.9621 79 -78.7509 80 -78.4715
E-fermi : -0.8059 XC(G=0): -5.5505 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1813 2.00000
2 -24.9690 2.00000
3 -24.6037 2.00000
4 -24.4066 2.00000
5 -22.2260 2.00000
6 -21.6445 2.00000
7 -21.6010 2.00000
8 -21.5187 2.00000
9 -21.1118 2.00000
10 -21.1116 2.00000
11 -21.1092 2.00000
12 -21.1075 2.00000
13 -20.9459 2.00000
14 -20.9367 2.00000
15 -20.9083 2.00000
16 -20.7410 2.00000
17 -20.6715 2.00000
18 -20.6329 2.00000
19 -20.6112 2.00000
20 -20.5295 2.00000
21 -20.4823 2.00000
22 -20.3578 2.00000
23 -16.0934 2.00000
24 -12.2919 2.00000
25 -11.6094 2.00000
26 -11.2939 2.00000
27 -11.2166 2.00000
28 -10.8823 2.00000
29 -10.8595 2.00000
30 -10.6616 2.00000
31 -10.5524 2.00000
32 -10.3787 2.00000
33 -10.3616 2.00000
34 -10.2609 2.00000
35 -10.2438 2.00000
36 -10.1591 2.00000
37 -10.1448 2.00000
38 -10.0246 2.00000
39 -9.9841 2.00000
40 -9.9744 2.00000
41 -9.6561 2.00000
42 -9.6236 2.00000
43 -9.5766 2.00000
44 -9.5564 2.00000
45 -9.4501 2.00000
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47 -9.2581 2.00000
48 -9.0938 2.00000
49 -9.0117 2.00000
50 -8.8126 2.00000
51 -8.7880 2.00000
52 -8.6392 2.00000
53 -8.6051 2.00000
54 -8.4105 2.00000
55 -8.2689 2.00000
56 -8.0724 2.00000
57 -8.0074 2.00000
58 -7.8914 2.00000
59 -7.7406 2.00000
60 -7.7248 2.00000
61 -7.6141 2.00000
62 -7.5662 2.00000
63 -7.5082 2.00000
64 -7.4675 2.00000
65 -7.0661 2.00000
66 -7.0336 2.00000
67 -6.9736 2.00000
68 -6.9342 2.00000
69 -6.8973 2.00000
70 -6.8444 2.00000
71 -6.8244 2.00000
72 -6.7705 2.00000
73 -6.7145 2.00000
74 -6.6589 2.00000
75 -6.6238 2.00000
76 -6.5632 2.00000
77 -6.4429 2.00000
78 -6.2942 2.00000
79 -6.2221 2.00000
80 -6.1684 2.00000
81 -5.9202 2.00000
82 -5.7890 2.00000
83 -5.7494 2.00000
84 -5.6735 2.00000
85 -5.6549 2.00000
86 -5.6352 2.00000
87 -5.5949 2.00000
88 -5.5506 2.00000
89 -5.4937 2.00000
90 -5.4418 2.00000
91 -5.2983 2.00000
92 -5.2762 2.00000
93 -5.1627 2.00000
94 -5.0762 2.00000
95 -5.0001 2.00000
96 -4.9342 2.00000
97 -4.9275 2.00000
98 -4.9209 2.00000
99 -4.9158 2.00000
100 -4.8120 2.00000
101 -4.7271 2.00000
102 -4.7153 2.00000
103 -4.6602 2.00000
104 -4.6398 2.00000
105 -4.6296 2.00000
106 -4.5838 2.00000
107 -4.5644 2.00000
108 -4.5337 2.00000
109 -4.4931 2.00000
110 -4.4791 2.00000
111 -4.4478 2.00000
112 -4.4066 2.00000
113 -4.3831 2.00000
114 -4.3412 2.00000
115 -4.3276 2.00000
116 -4.3122 2.00000
117 -4.1675 2.00000
118 -4.1312 2.00000
119 -4.0555 2.00000
120 -4.0460 2.00000
121 -4.0086 2.00000
122 -3.9861 2.00000
123 -3.9424 2.00000
124 -3.7023 2.00000
125 -3.6542 2.00000
126 -3.6536 2.00000
127 -3.6373 2.00000
128 -3.5353 2.00000
129 -3.4758 2.00000
130 -3.4270 2.00000
131 -3.4120 2.00000
132 -3.3916 2.00000
133 -3.3786 2.00000
134 -3.1256 2.00000
135 -3.0873 2.00000
136 -2.8937 2.00000
137 -2.6958 2.00000
138 -2.5732 2.00000
139 -2.5607 2.00000
140 -2.4785 2.00000
141 -2.3836 2.00000
142 -2.3314 2.00000
143 -2.2603 2.00000
144 -2.2527 2.00000
145 -2.2408 2.00000
146 -2.2179 2.00000
147 -2.1807 2.00000
148 -2.1663 2.00000
149 -2.1447 2.00000
150 -2.0999 2.00000
151 -2.0300 2.00000
152 -1.9943 2.00000
153 -1.8934 2.00000
154 -1.8760 2.00000
155 -1.7401 2.00000
156 -1.6841 2.00000
157 -1.6819 2.00000
158 -1.5686 2.00000
159 -1.4074 2.00018
160 -1.3747 2.00043
161 -1.0854 2.06373
162 -0.8901 1.64765
163 -0.7656 0.66689
164 -0.5710 -0.07008
165 0.3804 -0.00000
166 0.7011 -0.00000
167 0.7078 -0.00000
168 0.7665 -0.00000
169 0.7740 -0.00000
170 0.7757 -0.00000
171 0.9596 -0.00000
172 0.9858 -0.00000
173 1.0274 -0.00000
174 1.0671 -0.00000
175 1.1214 -0.00000
176 1.2678 -0.00000
177 1.2866 -0.00000
178 1.4381 -0.00000
179 1.6361 -0.00000
180 1.6749 -0.00000
181 1.7755 -0.00000
182 1.7794 -0.00000
183 2.1384 -0.00000
184 2.1441 -0.00000
185 2.2079 -0.00000
186 2.2854 -0.00000
187 2.3124 -0.00000
188 2.3507 -0.00000
189 2.4682 -0.00000
190 2.5067 -0.00000
191 2.5254 -0.00000
192 2.5512 -0.00000
193 2.5865 -0.00000
194 2.6155 -0.00000
195 2.6480 -0.00000
196 2.8750 -0.00000
197 2.8794 -0.00000
198 2.9381 -0.00000
199 3.0651 -0.00000
200 3.2077 -0.00000
201 3.2329 -0.00000
202 3.2409 -0.00000
203 3.2668 -0.00000
204 3.2738 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1801 2.00000
2 -24.9690 2.00000
3 -24.6030 2.00000
4 -24.4061 2.00000
5 -22.2257 2.00000
6 -21.4873 2.00000
7 -21.4852 2.00000
8 -21.4540 2.00000
9 -21.4519 2.00000
10 -21.3665 2.00000
11 -21.3208 2.00000
12 -20.9346 2.00000
13 -20.7927 2.00000
14 -20.7901 2.00000
15 -20.7535 2.00000
16 -20.7504 2.00000
17 -20.7450 2.00000
18 -20.6327 2.00000
19 -20.5442 2.00000
20 -20.5394 2.00000
21 -20.4842 2.00000
22 -20.4812 2.00000
23 -16.0928 2.00000
24 -11.7642 2.00000
25 -11.7579 2.00000
26 -11.1374 2.00000
27 -11.1240 2.00000
28 -10.9121 2.00000
29 -10.8743 2.00000
30 -10.7581 2.00000
31 -10.7505 2.00000
32 -10.6770 2.00000
33 -10.5713 2.00000
34 -10.4965 2.00000
35 -10.4620 2.00000
36 -10.2897 2.00000
37 -10.2342 2.00000
38 -10.2230 2.00000
39 -10.1959 2.00000
40 -9.6969 2.00000
41 -9.6667 2.00000
42 -9.6366 2.00000
43 -9.5305 2.00000
44 -9.5105 2.00000
45 -9.4151 2.00000
46 -9.3507 2.00000
47 -9.3293 2.00000
48 -9.3256 2.00000
49 -9.2791 2.00000
50 -8.6368 2.00000
51 -8.6093 2.00000
52 -8.5866 2.00000
53 -8.3954 2.00000
54 -8.3892 2.00000
55 -8.3073 2.00000
56 -8.2072 2.00000
57 -7.9992 2.00000
58 -7.8763 2.00000
59 -7.7091 2.00000
60 -7.4750 2.00000
61 -7.4655 2.00000
62 -7.4075 2.00000
63 -7.3784 2.00000
64 -7.2766 2.00000
65 -7.2489 2.00000
66 -7.0769 2.00000
67 -6.9045 2.00000
68 -6.8426 2.00000
69 -6.8086 2.00000
70 -6.7097 2.00000
71 -6.6158 2.00000
72 -6.5633 2.00000
73 -6.5044 2.00000
74 -6.4306 2.00000
75 -6.2994 2.00000
76 -6.0094 2.00000
77 -5.9609 2.00000
78 -5.9168 2.00000
79 -5.8769 2.00000
80 -5.8150 2.00000
81 -5.7761 2.00000
82 -5.7583 2.00000
83 -5.6739 2.00000
84 -5.6237 2.00000
85 -5.5675 2.00000
86 -5.5226 2.00000
87 -5.4390 2.00000
88 -5.3897 2.00000
89 -5.3639 2.00000
90 -5.3171 2.00000
91 -5.3050 2.00000
92 -5.2670 2.00000
93 -5.2208 2.00000
94 -5.1854 2.00000
95 -5.1241 2.00000
96 -5.0924 2.00000
97 -4.9494 2.00000
98 -4.9287 2.00000
99 -4.9122 2.00000
100 -4.8929 2.00000
101 -4.8644 2.00000
102 -4.8361 2.00000
103 -4.8283 2.00000
104 -4.8032 2.00000
105 -4.7212 2.00000
106 -4.6292 2.00000
107 -4.6160 2.00000
108 -4.6002 2.00000
109 -4.5217 2.00000
110 -4.5033 2.00000
111 -4.4898 2.00000
112 -4.4440 2.00000
113 -4.4066 2.00000
114 -4.3808 2.00000
115 -4.2672 2.00000
116 -4.2542 2.00000
117 -4.2307 2.00000
118 -4.1916 2.00000
119 -4.1435 2.00000
120 -4.1117 2.00000
121 -4.0020 2.00000
122 -3.9887 2.00000
123 -3.9020 2.00000
124 -3.8691 2.00000
125 -3.8333 2.00000
126 -3.7950 2.00000
127 -3.7607 2.00000
128 -3.7433 2.00000
129 -3.6093 2.00000
130 -3.5742 2.00000
131 -3.3731 2.00000
132 -3.3566 2.00000
133 -3.2811 2.00000
134 -3.2706 2.00000
135 -3.1897 2.00000
136 -3.1849 2.00000
137 -3.0252 2.00000
138 -3.0147 2.00000
139 -3.0069 2.00000
140 -2.9564 2.00000
141 -2.8935 2.00000
142 -2.8305 2.00000
143 -2.8077 2.00000
144 -2.6875 2.00000
145 -2.6027 2.00000
146 -2.5371 2.00000
147 -2.3215 2.00000
148 -2.2655 2.00000
149 -2.2620 2.00000
150 -2.1515 2.00000
151 -2.1426 2.00000
152 -2.0906 2.00000
153 -2.0834 2.00000
154 -1.9722 2.00000
155 -1.9680 2.00000
156 -1.8443 2.00000
157 -1.8431 2.00000
158 -1.7758 2.00000
159 -1.7505 2.00000
160 -1.6794 2.00000
161 -1.6510 2.00000
162 -1.6214 2.00000
163 -1.3927 2.00027
164 -0.7644 0.65744
165 0.4446 -0.00000
166 0.4586 -0.00000
167 0.9163 -0.00000
168 0.9251 -0.00000
169 1.6122 -0.00000
170 1.6311 -0.00000
171 1.6863 -0.00000
172 1.6903 -0.00000
173 1.7023 -0.00000
174 1.7301 -0.00000
175 1.8580 -0.00000
176 1.8609 -0.00000
177 2.0518 -0.00000
178 2.0638 -0.00000
179 2.2679 -0.00000
180 2.2865 -0.00000
181 2.3193 -0.00000
182 2.3234 -0.00000
183 2.4349 -0.00000
184 2.4418 -0.00000
185 2.4544 -0.00000
186 2.4598 -0.00000
187 2.4761 -0.00000
188 2.4870 -0.00000
189 2.6715 -0.00000
190 2.6744 -0.00000
191 2.6971 -0.00000
192 2.7198 -0.00000
193 2.8802 -0.00000
194 2.9018 -0.00000
195 3.4039 -0.00000
196 3.4049 -0.00000
197 3.4866 -0.00000
198 3.4926 -0.00000
199 3.5629 -0.00000
200 3.5814 -0.00000
201 3.5880 -0.00000
202 3.6020 -0.00000
203 3.6912 -0.00000
204 3.7103 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1808 2.00000
2 -24.9684 2.00000
3 -24.6033 2.00000
4 -24.4063 2.00000
5 -22.2257 2.00000
6 -21.6283 2.00000
7 -21.6180 2.00000
8 -21.5183 2.00000
9 -21.1113 2.00000
10 -21.1105 2.00000
11 -21.1102 2.00000
12 -21.1078 2.00000
13 -20.9459 2.00000
14 -20.9378 2.00000
15 -20.9082 2.00000
16 -20.7405 2.00000
17 -20.6485 2.00000
18 -20.6345 2.00000
19 -20.6324 2.00000
20 -20.5236 2.00000
21 -20.4816 2.00000
22 -20.3606 2.00000
23 -16.0934 2.00000
24 -12.0462 2.00000
25 -12.0082 2.00000
26 -11.4001 2.00000
27 -11.3558 2.00000
28 -10.7706 2.00000
29 -10.7135 2.00000
30 -10.3916 2.00000
31 -10.3329 2.00000
32 -10.2731 2.00000
33 -10.2691 2.00000
34 -10.2092 2.00000
35 -10.1425 2.00000
36 -10.1256 2.00000
37 -10.0957 2.00000
38 -10.0701 2.00000
39 -10.0147 2.00000
40 -9.9940 2.00000
41 -9.9833 2.00000
42 -9.6776 2.00000
43 -9.6514 2.00000
44 -9.5976 2.00000
45 -9.5763 2.00000
46 -9.3587 2.00000
47 -9.2783 2.00000
48 -9.2310 2.00000
49 -9.1912 2.00000
50 -8.7808 2.00000
51 -8.7317 2.00000
52 -8.7075 2.00000
53 -8.6811 2.00000
54 -8.2894 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28398.38604-33833.89080 27895.89916 110.72617 -85.44532 -85.42637
Hartree 32829.79707-27544.76579 31870.83338 89.99091 -91.32158 -61.56537
E(xc) -1327.89102 -1329.40346 -1327.45617 0.16883 -0.06440 -0.11885
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.4708501 -15.6897072 -19.1903302 0.1513880 -2.2220853 -0.4434267
in kB -4.1674594 -11.9517473 -14.6183721 0.1153209 -1.6926894 -0.3377835
external PRESSURE = -10.2458596 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.259E+02 0.621E+03 0.503E+02 -.496E+02 -.642E+03 -.566E+02 0.236E+02 0.209E+02 0.626E+01 0.120E-03 0.187E-02 -.412E-04
0.262E+02 0.622E+03 -.501E+02 -.501E+02 -.643E+03 0.565E+02 0.239E+02 0.209E+02 -.646E+01 0.642E-04 0.120E-02 -.432E-03
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0.263E+02 0.622E+03 0.506E+02 -.501E+02 -.643E+03 -.569E+02 0.239E+02 0.209E+02 0.637E+01 0.829E-04 0.874E-03 -.163E-03
0.259E+02 0.617E+03 -.505E+02 -.496E+02 -.638E+03 0.565E+02 0.237E+02 0.205E+02 -.592E+01 0.126E-03 0.156E-02 0.632E-03
0.434E+02 -.315E+03 0.507E+02 -.718E+02 0.316E+03 -.302E+02 0.284E+02 -.120E+01 -.204E+02 0.783E-04 -.218E-02 -.920E-04
-.471E+02 -.442E+03 -.236E+02 0.692E+02 0.463E+03 0.295E+02 -.221E+02 -.211E+02 -.592E+01 0.743E-05 -.230E-02 0.133E-03
0.259E+02 0.620E+03 0.503E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.618E+01 0.810E-04 0.188E-02 -.533E-04
0.261E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.565E+02 0.238E+02 0.209E+02 -.645E+01 0.765E-04 0.122E-02 -.420E-03
-.456E+02 -.448E+03 0.622E+01 0.683E+02 0.469E+03 -.130E+02 -.228E+02 -.210E+02 0.679E+01 -.108E-03 -.253E-02 -.557E-03
-.430E+01 -.201E+03 -.119E+02 0.233E+01 0.197E+03 -.598E+01 0.203E+01 0.391E+01 0.180E+02 0.269E-04 -.224E-02 0.596E-03
0.261E+02 0.622E+03 0.507E+02 -.500E+02 -.643E+03 -.571E+02 0.238E+02 0.209E+02 0.638E+01 0.943E-04 0.907E-03 -.160E-03
0.260E+02 0.618E+03 -.506E+02 -.497E+02 -.639E+03 0.566E+02 0.237E+02 0.207E+02 -.596E+01 0.795E-04 0.151E-02 0.626E-03
0.403E+02 -.863E+02 0.310E+02 -.455E+02 0.872E+02 -.356E+02 0.513E+01 -.954E+00 0.451E+01 0.143E-03 -.404E-03 0.109E-03
-.412E+02 0.109E+03 -.308E+02 0.464E+02 -.110E+03 0.354E+02 -.527E+01 0.830E+00 -.466E+01 0.715E-04 0.251E-03 0.903E-04
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.111E+03 -.358E+02 -.531E+01 0.873E+00 0.469E+01 0.364E-04 0.140E-03 -.881E-04
0.416E+02 -.855E+02 -.291E+02 -.467E+02 0.866E+02 0.336E+02 0.511E+01 -.109E+01 -.445E+01 -.110E-03 -.377E-03 0.681E-04
0.478E+02 -.120E+03 -.204E+01 -.544E+02 0.126E+03 -.544E+00 0.591E+01 -.602E+01 0.246E+01 -.363E-04 -.346E-03 0.158E-04
-.416E+02 0.110E+03 -.309E+02 0.469E+02 -.110E+03 0.356E+02 -.529E+01 0.868E+00 -.469E+01 0.913E-04 0.122E-03 0.205E-04
-.412E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.350E+02 -.528E+01 0.868E+00 0.465E+01 0.962E-04 0.232E-03 0.850E-05
-.351E+02 -.114E+03 0.226E+02 0.407E+02 0.120E+03 -.227E+02 -.562E+01 -.576E+01 0.632E-01 0.500E-04 -.354E-03 0.342E-04
0.373E+02 -.827E+02 0.296E+02 -.425E+02 0.837E+02 -.340E+02 0.513E+01 -.961E+00 0.442E+01 0.134E-03 -.376E-03 0.101E-03
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.836E+00 -.467E+01 0.877E-04 0.245E-03 0.104E-03
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.875E+00 0.470E+01 0.596E-04 0.138E-03 -.107E-03
0.350E+02 -.849E+02 -.336E+02 -.401E+02 0.860E+02 0.382E+02 0.509E+01 -.993E+00 -.448E+01 -.840E-04 -.382E-03 0.982E-05
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.110E+03 0.357E+02 -.530E+01 0.868E+00 -.469E+01 0.693E-04 0.119E-03 0.933E-06
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.351E+02 -.527E+01 0.842E+00 0.465E+01 0.678E-04 0.231E-03 0.257E-04
0.136E+02 -.132E+03 -.170E+02 -.138E+02 0.138E+03 0.171E+02 0.720E-01 -.595E+01 0.282E-01 -.172E-03 -.113E-02 0.312E-03
0.257E+02 -.469E+03 -.362E+02 -.277E+02 0.468E+03 0.386E+02 0.200E+01 0.926E+00 -.234E+01 -.292E-03 -.350E-02 0.685E-03
-.206E+03 -.753E+03 -.644E+02 0.248E+03 0.767E+03 0.576E+02 -.419E+02 -.131E+02 0.684E+01 0.799E-03 -.254E-02 0.377E-03
-.175E+02 -.754E+03 0.343E+03 0.253E+02 0.771E+03 -.388E+03 -.788E+01 -.164E+02 0.451E+02 -.430E-03 -.326E-02 -.514E-03
0.458E+02 -.784E+03 -.333E+03 -.565E+02 0.800E+03 0.377E+03 0.108E+02 -.166E+02 -.433E+02 0.776E-04 -.243E-02 0.532E-03
0.189E+03 -.742E+03 0.456E+02 -.227E+03 0.753E+03 -.371E+02 0.383E+02 -.111E+02 -.885E+01 -.745E-03 -.271E-02 0.391E-03
0.112E+03 -.832E+03 -.162E+03 -.115E+03 0.843E+03 0.166E+03 0.365E+01 -.114E+02 -.508E+01 -.202E-02 0.686E-03 0.378E-02
-.172E+03 -.752E+03 0.250E+03 0.178E+03 0.753E+03 -.258E+03 -.546E+01 -.380E+00 0.716E+01 0.263E-02 -.261E-02 -.318E-02
-----------------------------------------------------------------------------------------------
-.696E+02 0.935E+01 0.125E+02 0.000E+00 -.159E-11 -.171E-12 0.696E+02 -.931E+01 -.125E+02 0.128E-02 -.249E-01 0.301E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50119 7.77817 0.68154 -0.003333 0.001581 0.022407
6.50429 9.75380 4.81863 -0.009623 0.006703 -0.017182
0.75334 7.77549 2.09206 -0.002726 0.000354 -0.024658
0.75479 9.70381 3.44463 -0.000369 -0.009089 0.013292
6.56153 13.71667 4.73296 -0.049104 -0.148004 -0.093632
0.79252 13.60812 3.32764 0.041481 0.047582 0.111845
6.50072 11.60728 0.71187 0.041063 -0.001347 -0.015148
6.47438 5.80752 4.79191 0.001291 -0.002299 -0.009644
0.76039 11.60668 2.08947 0.021610 0.006635 -0.002015
0.72615 5.78917 3.40221 0.000955 -0.006689 0.008473
2.55360 16.68207 5.72251 -0.227889 -0.536214 0.134004
6.50384 7.79233 6.11698 0.001194 -0.002793 0.024791
6.50664 9.71727 10.17643 0.001699 -0.025023 -0.012486
0.75574 7.80382 7.52062 -0.000062 -0.013243 -0.034386
0.76214 9.78053 8.80404 -0.000570 0.005893 0.038694
6.49826 13.59780 10.29584 0.135630 0.098703 -0.159830
0.75403 13.73204 8.91571 0.055178 -0.633093 0.269616
6.51418 11.75131 6.08772 0.003484 0.012535 0.014870
6.47474 5.78753 10.21614 0.000650 -0.003056 -0.003954
0.75954 11.76294 7.50203 0.005451 0.230542 0.099105
0.72769 5.81102 8.83058 0.001466 -0.016892 0.012714
2.66909 7.77774 0.68232 0.003233 0.000307 0.018109
2.67467 9.74450 4.81257 0.004849 0.051711 -0.007973
4.58541 7.77888 2.09125 0.000203 -0.003071 -0.024466
4.59206 9.70676 3.44412 -0.000904 -0.034834 0.017591
2.71184 13.69077 4.71373 0.058615 -0.036165 -0.040654
4.64400 13.63726 3.34474 -0.045231 0.038775 0.101040
2.68858 11.60638 0.72313 -0.021499 -0.000915 -0.019225
2.64255 5.80153 4.79040 0.004778 -0.003676 -0.010211
4.60183 11.62468 2.11468 -0.002922 -0.017736 -0.043352
4.55867 5.79216 3.40192 0.002784 -0.005362 0.008019
2.66935 7.78557 6.11626 0.005757 0.009636 0.020591
2.67883 9.71862 10.18124 -0.004357 -0.011782 -0.007541
4.58658 7.79713 7.51616 0.000068 0.001361 -0.024694
4.59243 9.77127 8.80193 -0.003010 0.015497 0.019815
2.68023 13.59172 10.30724 -0.137107 0.041976 -0.089837
4.57972 13.68991 8.91053 -0.040494 -0.163194 0.077599
2.68158 11.73561 6.09725 -0.030021 0.130326 -0.009466
2.64262 5.78726 10.21738 0.003736 -0.004809 -0.006011
4.59936 11.75806 7.50349 -0.008321 0.031926 0.009001
4.55828 5.80655 8.83081 0.003636 -0.007066 0.008956
4.59593 16.71471 8.04517 -0.045282 -0.204970 0.115863
2.75017 15.05443 5.62922 -0.152698 -0.214834 0.082784
0.85725 14.92938 2.29040 0.012505 0.032749 0.016592
2.55846 4.50370 5.86497 0.000887 -0.003830 -0.000124
0.64062 4.48085 2.33989 0.002300 -0.004703 0.003094
2.77340 14.91092 0.50403 0.054324 0.011483 0.005664
0.95691 15.16501 8.17182 0.650093 -0.188498 -0.005322
2.55726 4.48207 0.44596 0.001411 -0.007181 -0.003522
0.64298 4.52394 7.74320 0.001670 -0.009318 -0.000128
6.53546 15.05368 5.69640 -0.034587 -0.008878 0.051158
4.70661 14.93660 2.28355 0.039293 0.014014 0.011802
6.38909 4.51129 5.86843 0.001208 -0.005209 -0.001715
4.47449 4.48434 2.33899 0.001722 -0.004974 0.004107
6.60718 14.92679 0.48170 -0.010942 0.010650 0.004925
4.54830 15.07710 8.04446 0.061731 -0.124682 0.032581
6.38991 4.48289 0.44541 0.002541 -0.005169 -0.005407
4.47338 4.51791 7.74523 0.002199 -0.005951 0.001765
0.09378 15.03341 1.63877 -0.031960 -0.016762 -0.020620
7.14994 4.42579 6.51997 0.001960 0.002096 -0.000799
1.39996 4.39003 1.68907 0.000529 0.001802 -0.000961
2.00863 15.03389 1.15139 -0.007195 -0.009637 0.004894
0.28902 15.80137 7.91001 -0.701738 0.502494 -0.123564
7.14862 4.39272 1.09735 0.000384 0.001925 -0.001634
1.40515 4.43290 7.09414 0.001869 -0.001535 -0.002233
7.23908 15.73596 5.66739 -0.005035 0.086821 -0.057812
3.93579 15.04163 1.63810 -0.035686 -0.008968 0.015013
3.31833 4.41754 6.51720 0.003545 0.002961 -0.000743
5.23314 4.39326 1.68726 0.000609 0.004013 0.001277
5.84463 15.03726 1.13435 -0.047071 0.045967 0.053482
3.31656 4.39192 1.09700 0.000378 0.003637 -0.000427
5.23517 4.43050 7.09497 0.001734 -0.000954 -0.000992
3.46028 18.37732 6.95896 -0.088592 -0.075943 0.144962
3.48024 17.31193 6.95382 -0.004832 -0.000758 0.028244
6.15099 17.08479 7.81820 -0.219513 0.038101 -0.003970
2.78397 17.18359 4.23158 -0.045101 0.313473 -0.032769
4.26194 17.23490 9.51870 0.154255 0.009463 0.042279
0.95809 16.92377 6.01163 0.347220 0.017537 -0.323051
3.37189 19.92657 7.09280 0.390639 -0.051123 -0.548007
4.38012 19.32214 5.66060 -0.116042 0.809003 0.139148
-----------------------------------------------------------------------------------
total drift: 0.012134 0.021997 0.015172
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.0008634887 eV
energy without entropy= -443.9566416017 energy(sigma->0) = -443.98612286
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.712
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.705 0.923 0.167 1.795
6 0.710 0.925 0.152 1.787
7 0.726 0.940 0.059 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 1.771
11 0.628 0.949 0.476 2.053
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.717
14 0.725 0.925 0.057 1.707
15 0.723 0.923 0.060 1.706
16 0.712 0.923 0.152 1.786
17 0.705 0.919 0.174 1.798
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.911 0.054 1.692
21 0.706 0.916 0.149 1.771
22 0.724 0.925 0.057 1.706
23 0.723 0.926 0.061 1.710
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.703 0.913 0.169 1.785
27 0.711 0.920 0.152 1.783
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.726 0.939 0.059 1.724
31 0.706 0.916 0.149 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.708
36 0.712 0.922 0.152 1.786
37 0.703 0.918 0.173 1.795
38 0.725 0.916 0.055 1.697
39 0.706 0.917 0.149 1.772
40 0.725 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.628 0.955 0.485 2.067
43 1.235 2.975 0.005 4.215
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.241 2.968 0.010 4.220
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.945 0.010 4.199
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.236 2.977 0.005 4.219
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.152 0.006 0.000 0.158
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.136 0.004 0.000 0.140
74 0.964 2.271 0.008 3.243
75 1.472 3.751 0.005 5.228
76 1.475 3.751 0.006 5.231
77 1.474 3.751 0.006 5.230
78 1.471 3.751 0.005 5.227
79 1.498 3.571 0.002 5.071
80 1.500 3.560 0.001 5.061
--------------------------------------------------
tot 61.82 110.41 5.02 177.25
total amount of memory used by VASP MPI-rank0 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 823.280
User time (sec): 821.284
System time (sec): 1.996
Elapsed time (sec): 823.337
Maximum memory used (kb): 1604352.
Average memory used (kb): N/A
Minor page faults: 185806
Major page faults: 0
Voluntary context switches: 8538