./iterations/neb0_image08_iter53_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 20:03:55
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 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.35 22 2.38 1 2.38 10 2.38
4 0.100 0.383 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.859 0.542 0.438- 51 1.64 6 2.37 27 2.38 18 2.38
6 0.105 0.538 0.307- 44 1.67 9 2.35 5 2.37 26 2.37
7 0.850 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.194- 4 2.34 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.352 0.662 0.516- 76 1.62 43 1.69 80 1.70 78 1.74 74 1.75
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.100 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.102 0.543 0.823- 48 1.62 16 2.38 36 2.38 20 2.40
18 0.851 0.464 0.561- 2 2.37 20 2.38 5 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38
20 0.101 0.467 0.692- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.386 0.445- 25 2.36 4 2.36 32 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.36 24 2.36
26 0.356 0.542 0.434- 43 1.62 27 2.36 6 2.37 38 2.39
27 0.609 0.540 0.309- 52 1.67 26 2.36 30 2.37 5 2.38
28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.460 0.196- 25 2.34 7 2.36 27 2.37 28 2.37
31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 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 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38
37 0.600 0.541 0.821- 56 1.63 36 2.38 40 2.38 16 2.39
38 0.351 0.465 0.561- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.465 0.691- 35 2.38 38 2.38 37 2.38 18 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.590 0.662 0.748- 75 1.60 77 1.60 56 1.66 74 1.70
43 0.361 0.595 0.518- 26 1.62 11 1.69
44 0.112 0.589 0.209- 59 1.01 6 1.67
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.121 0.604 0.778- 63 0.98 17 1.62
49 0.334 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.869 0.592 0.536- 66 0.99 5 1.64
52 0.616 0.591 0.211- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.67
56 0.597 0.596 0.746- 37 1.63 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.012 0.594 0.150- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.091 0.624 0.704- 48 0.98
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.945 0.623 0.524- 51 0.99
67 0.514 0.595 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.105- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.436 0.752 0.659- 79 1.00
74 0.438 0.688 0.653- 42 1.70 11 1.75
75 0.785 0.680 0.718- 42 1.60
76 0.275 0.681 0.384- 11 1.62
77 0.551 0.679 0.887- 42 1.60
78 0.141 0.664 0.576- 11 1.74
79 0.436 0.792 0.659- 73 1.00
80 0.557 0.676 0.467- 11 1.70
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)
0.849376310 0.307662610 0.062796190
0.849933640 0.385166890 0.444471920
0.099331260 0.307444470 0.192762800
0.099570270 0.383452990 0.317924270
0.858927450 0.541968680 0.438490840
0.105029560 0.538249630 0.306627890
0.849951070 0.458667950 0.066067080
0.845580100 0.229759590 0.442218100
0.100261750 0.458835660 0.193861030
0.095415950 0.229014730 0.313744250
0.351927280 0.661780070 0.516372030
0.849727540 0.308000310 0.564966700
0.849853420 0.384242070 0.938832480
0.099694070 0.309204280 0.694270630
0.100397400 0.387770510 0.812575870
0.851044650 0.537310910 0.950941930
0.101876950 0.542810090 0.822655410
0.850894870 0.464117290 0.561316680
0.845606530 0.229028070 0.942628550
0.100569670 0.466665810 0.691581260
0.095789440 0.230159650 0.814894270
0.349212670 0.307696180 0.062781390
0.349450060 0.385960740 0.444553730
0.599229710 0.307818490 0.192689780
0.599878040 0.383777350 0.318437140
0.356466620 0.542191360 0.434205870
0.608668520 0.539805850 0.308809450
0.352209710 0.458534170 0.067973500
0.345405590 0.229701340 0.442043520
0.602612190 0.459770190 0.196139840
0.595541530 0.229385360 0.313870010
0.349052040 0.308269310 0.564345120
0.350301070 0.384398390 0.939568210
0.599146620 0.308459180 0.693578140
0.599751660 0.386498910 0.812450590
0.351683840 0.536767020 0.952904490
0.599647260 0.540664440 0.821315410
0.350606030 0.465221950 0.560979740
0.345784380 0.229021360 0.942753390
0.600421520 0.464788190 0.691454590
0.595585500 0.229742520 0.814646200
0.589952710 0.661756840 0.747594480
0.361215580 0.595016900 0.517814770
0.112302370 0.589463860 0.209018190
0.334652110 0.178235650 0.540602610
0.084305400 0.177298750 0.215951620
0.364161670 0.588940050 0.046932880
0.121246860 0.603705860 0.778489050
0.334490240 0.177507930 0.041076910
0.084632180 0.179541090 0.714041240
0.869094610 0.591592110 0.535905050
0.615703510 0.591003720 0.211259480
0.834381330 0.178370830 0.540925090
0.584677670 0.177744580 0.215853520
0.861084640 0.589748810 0.044499400
0.596679720 0.596278710 0.745755820
0.834563070 0.177502430 0.040907860
0.584532420 0.178900110 0.714448130
0.011921190 0.593847330 0.149526800
0.933549740 0.175139980 0.601172960
0.183295690 0.173745580 0.155796910
0.263554410 0.594098680 0.106272900
0.091328420 0.624306620 0.704415720
0.933555670 0.173888830 0.101050540
0.184168090 0.175763230 0.654251690
0.945270860 0.622599790 0.524499260
0.514113350 0.594992170 0.152510550
0.433754840 0.174715130 0.600774710
0.683675740 0.174157390 0.155711840
0.761875720 0.594589770 0.105278770
0.433506070 0.174004890 0.101233290
0.683856220 0.175388830 0.654392180
0.435563780 0.752276210 0.658515280
0.437904170 0.688453300 0.652609860
0.785291600 0.679653610 0.718071110
0.275324120 0.680843430 0.383876640
0.551477950 0.678729550 0.886909940
0.140851700 0.663706740 0.575551290
0.436169520 0.791636720 0.658628990
0.556944060 0.675503730 0.466623720
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)
0.84937631 0.30766261 0.06279619
0.84993364 0.38516689 0.44447192
0.09933126 0.30744447 0.19276280
0.09957027 0.38345299 0.31792427
0.85892745 0.54196868 0.43849084
0.10502956 0.53824963 0.30662789
0.84995107 0.45866795 0.06606708
0.84558010 0.22975959 0.44221810
0.10026175 0.45883566 0.19386103
0.09541595 0.22901473 0.31374425
0.35192728 0.66178007 0.51637203
0.84972754 0.30800031 0.56496670
0.84985342 0.38424207 0.93883248
0.09969407 0.30920428 0.69427063
0.10039740 0.38777051 0.81257587
0.85104465 0.53731091 0.95094193
0.10187695 0.54281009 0.82265541
0.85089487 0.46411729 0.56131668
0.84560653 0.22902807 0.94262855
0.10056967 0.46666581 0.69158126
0.09578944 0.23015965 0.81489427
0.34921267 0.30769618 0.06278139
0.34945006 0.38596074 0.44455373
0.59922971 0.30781849 0.19268978
0.59987804 0.38377735 0.31843714
0.35646662 0.54219136 0.43420587
0.60866852 0.53980585 0.30880945
0.35220971 0.45853417 0.06797350
0.34540559 0.22970134 0.44204352
0.60261219 0.45977019 0.19613984
0.59554153 0.22938536 0.31387001
0.34905204 0.30826931 0.56434512
0.35030107 0.38439839 0.93956821
0.59914662 0.30845918 0.69357814
0.59975166 0.38649891 0.81245059
0.35168384 0.53676702 0.95290449
0.59964726 0.54066444 0.82131541
0.35060603 0.46522195 0.56097974
0.34578438 0.22902136 0.94275339
0.60042152 0.46478819 0.69145459
0.59558550 0.22974252 0.81464620
0.58995271 0.66175684 0.74759448
0.36121558 0.59501690 0.51781477
0.11230237 0.58946386 0.20901819
0.33465211 0.17823565 0.54060261
0.08430540 0.17729875 0.21595162
0.36416167 0.58894005 0.04693288
0.12124686 0.60370586 0.77848905
0.33449024 0.17750793 0.04107691
0.08463218 0.17954109 0.71404124
0.86909461 0.59159211 0.53590505
0.61570351 0.59100372 0.21125948
0.83438133 0.17837083 0.54092509
0.58467767 0.17774458 0.21585352
0.86108464 0.58974881 0.04449940
0.59667972 0.59627871 0.74575582
0.83456307 0.17750243 0.04090786
0.58453242 0.17890011 0.71444813
0.01192119 0.59384733 0.14952680
0.93354974 0.17513998 0.60117296
0.18329569 0.17374558 0.15579691
0.26355441 0.59409868 0.10627290
0.09132842 0.62430662 0.70441572
0.93355567 0.17388883 0.10105054
0.18416809 0.17576323 0.65425169
0.94527086 0.62259979 0.52449926
0.51411335 0.59499217 0.15251055
0.43375484 0.17471513 0.60077471
0.68367574 0.17415739 0.15571184
0.76187572 0.59458977 0.10527877
0.43350607 0.17400489 0.10123329
0.68385622 0.17538883 0.65439218
0.43556378 0.75227621 0.65851528
0.43790417 0.68845330 0.65260986
0.78529160 0.67965361 0.71807111
0.27532412 0.68084343 0.38387664
0.55147795 0.67872955 0.88690994
0.14085170 0.66370674 0.57555129
0.43616952 0.79163672 0.65862899
0.55694406 0.67550373 0.46662372
position of ions in cartesian coordinates (Angst):
6.50885560 7.79192479 0.68053864
6.51312648 9.75481369 4.81685776
0.76118538 7.78640014 2.08902058
0.76301694 9.71140712 3.44542797
6.58204694 13.72600718 4.75203924
0.80485202 13.63181778 3.32300617
6.51326004 11.61631624 0.71598612
6.47976486 5.81893733 4.79243253
0.76831582 11.62056369 2.10092239
0.73118197 5.80007285 3.40012801
2.69685394 16.76037441 5.59605795
6.51154711 7.80047745 6.12269102
6.51251174 9.73139151 10.17437168
0.76396563 7.83096944 7.52399133
0.76935532 9.82075349 8.80609597
6.52164026 13.60804357 10.30560494
0.78069326 13.74731690 8.91533057
6.52049248 11.75432731 6.08313480
6.47996740 5.80041071 10.21551068
0.77067544 11.81887164 7.49484593
0.73404406 5.82906933 8.83122108
2.67605161 7.79277499 0.68037825
2.67787075 9.77491889 4.81774436
4.59195719 7.79587264 2.08822925
4.59692541 9.71962192 3.45098608
2.73163936 13.73164682 4.70560191
4.66428774 13.67123092 3.34664830
2.69901823 11.61292810 0.73664649
2.64687758 5.81746208 4.79054056
4.61787747 11.64423179 2.12561844
4.56369430 5.80945950 3.40149090
2.67482069 7.80729020 6.11595480
2.68439213 9.73535050 10.18234498
4.59132046 7.81209888 7.51648663
4.59595695 9.78854869 8.80473828
2.69498843 13.59426890 10.32687371
4.59515692 13.69297574 8.90080864
2.68672907 11.78230415 6.07948330
2.64978028 5.80024077 10.21686360
4.60109015 11.77131866 7.49347317
4.56403125 5.81850501 8.82853268
4.52086661 16.75978608 8.10187575
2.76803111 15.06951701 5.61169329
0.86058429 14.92887961 2.26518447
2.56447258 4.51403172 5.85865104
0.64604071 4.49030360 2.34032385
2.79060729 14.91561349 0.50862382
0.92912681 15.28957535 8.43668824
2.56323216 4.49560134 0.44516115
0.64854486 4.54709355 7.73825057
6.65995891 14.98278010 5.80774236
4.71819757 14.96787841 2.28947391
6.39394757 4.51745531 5.86214584
4.48044345 4.50159478 2.33926072
6.59857770 14.93609631 0.48225157
4.57241636 15.10147387 8.08194972
6.39534026 4.49546204 0.44332911
4.47933039 4.53085997 7.74266014
0.09135327 15.03989625 1.62046081
7.15388501 4.43563016 6.51506767
1.40461320 4.40031531 1.68841162
2.01964380 15.04626199 1.15170705
0.69985882 15.81131432 7.63393631
7.15393045 4.40394329 1.09511098
1.41129849 4.45141472 7.09029567
7.24370513 15.76808680 5.68413485
3.93970201 15.06889070 1.65279648
3.32390671 4.42487033 6.51075173
5.23907556 4.41074489 1.68748970
5.83832983 15.05869943 1.14093340
3.32200037 4.40688265 1.09709148
5.24045860 4.44193259 7.09181820
3.33776880 19.05229775 7.13650130
3.35570345 17.43590597 7.07250273
6.01776806 17.21304326 7.78192332
2.10983626 17.24317688 4.16017096
4.22603068 17.18964033 9.61167362
1.07936066 16.80916964 6.23739897
3.34241065 20.04914990 7.13773361
4.26791803 17.10794257 5.05692258
--------------------------------------------------------------------------------------------------------
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 810201. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9186. 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 2346
Maximum index for augmentation-charges 4210 (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) : 0.2102571E+04 (-0.1160323E+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 = 23809.11337314
-Hartree energ DENC = -37984.48397271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12931113
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00720985
eigenvalues EBANDS = -532.28210645
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.57116784 eV
energy without entropy = 2102.56395799 energy(sigma->0) = 2102.56876456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2244655E+04 (-0.2154277E+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 = 23809.11337314
-Hartree energ DENC = -37984.48397271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12931113
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01773808
eigenvalues EBANDS = -2776.94792459
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.08412206 eV
energy without entropy = -142.10186014 energy(sigma->0) = -142.09003476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3240725E+03 (-0.3207848E+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 = 23809.11337314
-Hartree energ DENC = -37984.48397271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12931113
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02201209
eigenvalues EBANDS = -3100.98068053
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.15662818 eV
energy without entropy = -466.13461609 energy(sigma->0) = -466.14929082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1277866E+02 (-0.1272792E+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 = 23809.11337314
-Hartree energ DENC = -37984.48397271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12931113
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02484167
eigenvalues EBANDS = -3113.75650771
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.93528494 eV
energy without entropy = -478.91044327 energy(sigma->0) = -478.92700438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4606471E+00 (-0.4604193E+00)
number of electron 325.9999960 magnetization
augmentation part 12.2154357 magnetization
Broyden mixing:
rms(total) = 0.42740E+01 rms(broyden)= 0.42706E+01
rms(prec ) = 0.44606E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23809.11337314
-Hartree energ DENC = -37984.48397271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12931113
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02492767
eigenvalues EBANDS = -3114.21706878
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.39593201 eV
energy without entropy = -479.37100433 energy(sigma->0) = -479.38762278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.3177778E+02 (-0.1439086E+02)
number of electron 325.9999968 magnetization
augmentation part 9.4350154 magnetization
Broyden mixing:
rms(total) = 0.27081E+01 rms(broyden)= 0.27062E+01
rms(prec ) = 0.27671E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9073
0.9073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23809.11337314
-Hartree energ DENC = -38390.34221445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.44678860
PAW double counting = 19900.54908916 -19231.60083421
entropy T*S EENTRO = 0.01103778
eigenvalues EBANDS = -2696.67726572
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.61815150 eV
energy without entropy = -447.62918928 energy(sigma->0) = -447.62183076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.7304134E+00 (-0.5826709E+01)
number of electron 325.9999959 magnetization
augmentation part 9.1194082 magnetization
Broyden mixing:
rms(total) = 0.13650E+01 rms(broyden)= 0.13632E+01
rms(prec ) = 0.14344E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9968
1.2002 0.7934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23809.11337314
-Hartree energ DENC = -38442.20098319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.44160258
PAW double counting = 26858.90463817 -26189.96998650
entropy T*S EENTRO = -0.01417537
eigenvalues EBANDS = -2649.50490791
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.34856488 eV
energy without entropy = -448.33438951 energy(sigma->0) = -448.34383976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) : 0.1458570E+01 (-0.8389166E+00)
number of electron 325.9999968 magnetization
augmentation part 9.0153709 magnetization
Broyden mixing:
rms(total) = 0.99536E+00 rms(broyden)= 0.99283E+00
rms(prec ) = 0.10738E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0205
1.2820 1.2820 0.4975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23809.11337314
-Hartree energ DENC = -38449.46162370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.04647040
PAW double counting = 30831.65756714 -30162.34949064
entropy T*S EENTRO = 0.00434170
eigenvalues EBANDS = -2643.78250755
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.88999531 eV
energy without entropy = -446.89433700 energy(sigma->0) = -446.89144254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.4615870E+00 (-0.1348859E+01)
number of electron 325.9999961 magnetization
augmentation part 9.4210669 magnetization
Broyden mixing:
rms(total) = 0.55470E+00 rms(broyden)= 0.55037E+00
rms(prec ) = 0.64211E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1384
2.2134 0.9624 0.9624 0.4155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23809.11337314
-Hartree energ DENC = -38465.21824650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.34135029
PAW double counting = 32884.74629884 -32215.24661916
entropy T*S EENTRO = -0.01388540
eigenvalues EBANDS = -2629.03255374
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.42840831 eV
energy without entropy = -446.41452291 energy(sigma->0) = -446.42377985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.3617579E+00 (-0.8612017E-01)
number of electron 325.9999971 magnetization
augmentation part 9.0969607 magnetization
Broyden mixing:
rms(total) = 0.58872E+00 rms(broyden)= 0.58467E+00
rms(prec ) = 0.66429E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0803
2.2690 1.0456 1.0456 0.6931 0.3485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23809.11337314
-Hartree energ DENC = -38495.22974878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38215818
PAW double counting = 34966.12168795 -34296.85849624
entropy T*S EENTRO = -0.00345779
eigenvalues EBANDS = -2601.47404106
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.06665039 eV
energy without entropy = -446.06319260 energy(sigma->0) = -446.06549779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.2679796E+00 (-0.3538000E+00)
number of electron 325.9999962 magnetization
augmentation part 9.3031036 magnetization
Broyden mixing:
rms(total) = 0.32905E+00 rms(broyden)= 0.32415E+00
rms(prec ) = 0.37874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0645
2.3058 1.3195 0.9495 0.9495 0.5442 0.3184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23809.11337314
-Hartree energ DENC = -38500.32602213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66833740
PAW double counting = 35000.41704450 -34331.05867979
entropy T*S EENTRO = -0.05013407
eigenvalues EBANDS = -2596.44446402
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79867077 eV
energy without entropy = -445.74853670 energy(sigma->0) = -445.78195942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1624435E-01 (-0.1212006E+00)
number of electron 325.9999967 magnetization
augmentation part 9.1496070 magnetization
Broyden mixing:
rms(total) = 0.23906E+00 rms(broyden)= 0.23667E+00
rms(prec ) = 0.26782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0614
2.1933 1.7059 0.8691 0.8691 0.9531 0.5323 0.3069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23809.11337314
-Hartree energ DENC = -38498.87892546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85121879
PAW double counting = 34984.03913139 -34314.65246293
entropy T*S EENTRO = -0.04659322
eigenvalues EBANDS = -2598.09004234
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78242642 eV
energy without entropy = -445.73583321 energy(sigma->0) = -445.76689535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.4745779E-02 (-0.7248956E-01)
number of electron 325.9999963 magnetization
augmentation part 9.2863532 magnetization
Broyden mixing:
rms(total) = 0.24179E+00 rms(broyden)= 0.23990E+00
rms(prec ) = 0.27857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1176
2.3208 2.3208 0.8813 0.8813 0.8859 0.8859 0.4683 0.2965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23809.11337314
-Hartree energ DENC = -38498.55034267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77435760
PAW double counting = 34816.50254670 -34147.02945806
entropy T*S EENTRO = -0.06658359
eigenvalues EBANDS = -2598.41293952
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78717220 eV
energy without entropy = -445.72058861 energy(sigma->0) = -445.76497767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2925170E-01 (-0.2771334E-01)
number of electron 325.9999966 magnetization
augmentation part 9.2049262 magnetization
Broyden mixing:
rms(total) = 0.59327E-01 rms(broyden)= 0.56426E-01
rms(prec ) = 0.64223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
2.7082 2.5274 1.0659 0.8577 0.8577 0.8971 0.8971 0.4498 0.2944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23809.11337314
-Hartree energ DENC = -38498.26336292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87297015
PAW double counting = 34723.28116648 -34053.79059242
entropy T*S EENTRO = -0.07274294
eigenvalues EBANDS = -2598.78060620
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75792050 eV
energy without entropy = -445.68517755 energy(sigma->0) = -445.73367285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.6350245E-02 (-0.1521469E-02)
number of electron 325.9999966 magnetization
augmentation part 9.2136846 magnetization
Broyden mixing:
rms(total) = 0.48256E-01 rms(broyden)= 0.48160E-01
rms(prec ) = 0.55194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1259
2.7549 2.4794 1.2009 0.9025 0.9025 0.8031 0.8031 0.6551 0.4621 0.2950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23809.11337314
-Hartree energ DENC = -38497.92109432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90508072
PAW double counting = 34646.52934262 -33977.00544270
entropy T*S EENTRO = -0.07416500
eigenvalues EBANDS = -2599.19323941
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76427074 eV
energy without entropy = -445.69010574 energy(sigma->0) = -445.73954908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.3249329E-03 (-0.4658127E-03)
number of electron 325.9999966 magnetization
augmentation part 9.2224074 magnetization
Broyden mixing:
rms(total) = 0.22647E-01 rms(broyden)= 0.22597E-01
rms(prec ) = 0.26321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1201
2.9183 2.4178 1.3316 0.9830 0.9830 0.8609 0.7717 0.7717 0.2948 0.4507
0.5380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23809.11337314
-Hartree energ DENC = -38498.25438656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93021153
PAW double counting = 34645.48054887 -33975.95856825
entropy T*S EENTRO = -0.07579777
eigenvalues EBANDS = -2598.88120097
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76394581 eV
energy without entropy = -445.68814804 energy(sigma->0) = -445.73867989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1685251E-02 (-0.1704788E-03)
number of electron 325.9999966 magnetization
augmentation part 9.2280630 magnetization
Broyden mixing:
rms(total) = 0.13507E-01 rms(broyden)= 0.13225E-01
rms(prec ) = 0.16576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1637
2.9627 2.2370 2.2370 0.9125 0.9125 0.8899 0.8899 0.7635 0.7635 0.2948
0.4546 0.6469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23809.11337314
-Hartree energ DENC = -38498.61902780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95934893
PAW double counting = 34647.06156702 -33977.54453378
entropy T*S EENTRO = -0.07773698
eigenvalues EBANDS = -2598.54049580
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76563106 eV
energy without entropy = -445.68789408 energy(sigma->0) = -445.73971873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2681489E-02 (-0.4670357E-04)
number of electron 325.9999966 magnetization
augmentation part 9.2238659 magnetization
Broyden mixing:
rms(total) = 0.40495E-02 rms(broyden)= 0.40210E-02
rms(prec ) = 0.62980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2168
3.2506 2.4718 2.3756 1.1109 0.9460 0.9460 0.9753 0.7779 0.7779 0.8254
0.2948 0.4542 0.6123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23809.11337314
-Hartree energ DENC = -38498.64998960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97884784
PAW double counting = 34655.82652576 -33986.31797843
entropy T*S EENTRO = -0.07725920
eigenvalues EBANDS = -2598.52370627
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76831255 eV
energy without entropy = -445.69105335 energy(sigma->0) = -445.74255949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2405630E-02 (-0.5883770E-04)
number of electron 325.9999966 magnetization
augmentation part 9.2303369 magnetization
Broyden mixing:
rms(total) = 0.21736E-01 rms(broyden)= 0.21675E-01
rms(prec ) = 0.25322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2011
3.2117 2.4671 2.4671 0.9913 0.9913 1.0994 1.0994 0.7781 0.7781 0.8961
0.2948 0.4541 0.6433 0.6433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23809.11337314
-Hartree energ DENC = -38498.27184788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96752489
PAW double counting = 34643.02625295 -33973.51647937
entropy T*S EENTRO = -0.07820584
eigenvalues EBANDS = -2598.89321030
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77071818 eV
energy without entropy = -445.69251235 energy(sigma->0) = -445.74464957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.7962860E-03 (-0.4370005E-04)
number of electron 325.9999966 magnetization
augmentation part 9.2231186 magnetization
Broyden mixing:
rms(total) = 0.72195E-02 rms(broyden)= 0.69315E-02
rms(prec ) = 0.81297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2270
3.6245 2.3925 2.3925 1.6791 0.9353 0.9353 1.0416 1.0416 0.7833 0.7833
0.2948 0.7867 0.4536 0.6307 0.6307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23809.11337314
-Hartree energ DENC = -38498.11206048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96869097
PAW double counting = 34646.99085542 -33977.48236023
entropy T*S EENTRO = -0.07672738
eigenvalues EBANDS = -2599.05516012
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77151447 eV
energy without entropy = -445.69478709 energy(sigma->0) = -445.74593867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1484364E-02 (-0.2961293E-04)
number of electron 325.9999966 magnetization
augmentation part 9.2231753 magnetization
Broyden mixing:
rms(total) = 0.89551E-02 rms(broyden)= 0.89371E-02
rms(prec ) = 0.10219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3213
4.5586 2.8603 2.3404 2.0020 1.1294 1.1294 1.0068 1.0068 0.7803 0.7803
0.2948 0.7923 0.7923 0.4537 0.6412 0.5719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23809.11337314
-Hartree energ DENC = -38497.79481727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96226844
PAW double counting = 34645.62388626 -33976.11214455
entropy T*S EENTRO = -0.07652277
eigenvalues EBANDS = -2599.37091630
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77299883 eV
energy without entropy = -445.69647607 energy(sigma->0) = -445.74749124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.5595926E-03 (-0.1459318E-04)
number of electron 325.9999966 magnetization
augmentation part 9.2266244 magnetization
Broyden mixing:
rms(total) = 0.35175E-02 rms(broyden)= 0.34139E-02
rms(prec ) = 0.39719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3794
5.7545 2.9838 2.4893 1.5590 1.5590 1.1613 0.9106 0.9106 0.9708 0.9708
0.2948 0.7574 0.7574 0.4538 0.6647 0.6647 0.5872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23809.11337314
-Hartree energ DENC = -38497.73921001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96307954
PAW double counting = 34648.59786137 -33979.08596307
entropy T*S EENTRO = -0.07724377
eigenvalues EBANDS = -2599.42732983
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77355842 eV
energy without entropy = -445.69631466 energy(sigma->0) = -445.74781050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.2355809E-03 (-0.6372352E-05)
number of electron 325.9999966 magnetization
augmentation part 9.2256643 magnetization
Broyden mixing:
rms(total) = 0.23437E-02 rms(broyden)= 0.23427E-02
rms(prec ) = 0.26162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4366
6.7235 3.1514 2.3672 2.1477 1.3631 1.0893 1.0893 0.9286 0.9286 0.2948
0.7650 0.7650 0.8690 0.8690 0.8159 0.4538 0.6190 0.6190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23809.11337314
-Hartree energ DENC = -38497.75218302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96718577
PAW double counting = 34651.69082437 -33982.18033194
entropy T*S EENTRO = -0.07717344
eigenvalues EBANDS = -2599.41736310
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77379401 eV
energy without entropy = -445.69662056 energy(sigma->0) = -445.74806952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.1143338E-03 (-0.2467250E-05)
number of electron 325.9999966 magnetization
augmentation part 9.2255480 magnetization
Broyden mixing:
rms(total) = 0.17998E-02 rms(broyden)= 0.17995E-02
rms(prec ) = 0.20545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4115
6.7064 3.0786 2.2907 2.2503 1.3965 1.0402 1.0402 1.0478 1.0478 0.9112
0.9112 0.2948 0.7627 0.7627 0.7977 0.7977 0.4538 0.6138 0.6138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23809.11337314
-Hartree energ DENC = -38497.68029245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96379313
PAW double counting = 34650.36503105 -33980.85428282
entropy T*S EENTRO = -0.07717260
eigenvalues EBANDS = -2599.48623200
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77390834 eV
energy without entropy = -445.69673574 energy(sigma->0) = -445.74818414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.4559855E-04 (-0.1138590E-05)
number of electron 325.9999966 magnetization
augmentation part 9.2247579 magnetization
Broyden mixing:
rms(total) = 0.15591E-02 rms(broyden)= 0.15367E-02
rms(prec ) = 0.17883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4391
7.1277 3.0578 2.3894 2.3894 1.6011 0.9986 0.9986 1.1427 1.1427 0.9439
0.9439 0.2948 0.7731 0.7731 0.8699 0.8699 0.4538 0.7586 0.6264 0.6264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23809.11337314
-Hartree energ DENC = -38497.65544637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96381766
PAW double counting = 34649.43266194 -33979.92198123
entropy T*S EENTRO = -0.07697967
eigenvalues EBANDS = -2599.51127361
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77395394 eV
energy without entropy = -445.69697426 energy(sigma->0) = -445.74829405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.5623655E-04 (-0.4529627E-06)
number of electron 325.9999966 magnetization
augmentation part 9.2247780 magnetization
Broyden mixing:
rms(total) = 0.15189E-02 rms(broyden)= 0.15182E-02
rms(prec ) = 0.17461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4591
7.3073 3.0270 2.6394 2.6394 1.5928 1.5928 1.0287 1.0287 0.9265 0.9265
1.0218 1.0218 0.2948 0.7640 0.7640 0.4538 0.8699 0.7521 0.7521 0.6184
0.6184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23809.11337314
-Hartree energ DENC = -38497.62957943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96338674
PAW double counting = 34649.09625743 -33979.58526657
entropy T*S EENTRO = -0.07697809
eigenvalues EBANDS = -2599.53707761
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77401017 eV
energy without entropy = -445.69703209 energy(sigma->0) = -445.74835081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.3396028E-04 (-0.2496775E-06)
number of electron 325.9999966 magnetization
augmentation part 9.2250613 magnetization
Broyden mixing:
rms(total) = 0.69849E-03 rms(broyden)= 0.69580E-03
rms(prec ) = 0.79623E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4850
7.5340 3.2146 2.8770 2.5010 1.6264 1.6264 1.0748 1.0748 1.3232 0.9430
0.9430 1.0045 1.0045 0.2948 0.7658 0.7658 0.4538 0.8175 0.8175 0.7631
0.6219 0.6219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23809.11337314
-Hartree energ DENC = -38497.60939329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96310451
PAW double counting = 34649.15407682 -33979.64274991
entropy T*S EENTRO = -0.07702592
eigenvalues EBANDS = -2599.55730370
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77404413 eV
energy without entropy = -445.69701821 energy(sigma->0) = -445.74836883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1906502E-04 (-0.1851606E-06)
number of electron 325.9999966 magnetization
augmentation part 9.2253556 magnetization
Broyden mixing:
rms(total) = 0.47935E-03 rms(broyden)= 0.46791E-03
rms(prec ) = 0.54188E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4979
7.6800 3.4781 3.0647 2.3642 2.0188 1.4284 1.1057 1.1057 1.1960 1.1960
0.9268 0.9268 1.0164 1.0164 0.2948 0.7650 0.7650 0.4538 0.8125 0.8125
0.7778 0.6227 0.6227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23809.11337314
-Hartree energ DENC = -38497.60466237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96342192
PAW double counting = 34649.29934173 -33979.78822275
entropy T*S EENTRO = -0.07709607
eigenvalues EBANDS = -2599.56209300
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77406320 eV
energy without entropy = -445.69696713 energy(sigma->0) = -445.74836451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.7591305E-05 (-0.7765358E-07)
number of electron 325.9999966 magnetization
augmentation part 9.2253556 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23809.11337314
-Hartree energ DENC = -38497.59881481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96362417
PAW double counting = 34649.41530441 -33979.90438469
entropy T*S EENTRO = -0.07707743
eigenvalues EBANDS = -2599.56796979
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77407079 eV
energy without entropy = -445.69699336 energy(sigma->0) = -445.74837831
--------------------------------------------------------------------------------------------------------
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 -89.9149 2 -89.9222 3 -89.9082 4 -89.8948 5 -90.0590
6 -90.0669 7 -89.7755 8 -90.2546 9 -89.7807 10 -90.2470
11 -89.9172 12 -89.8753 13 -89.9133 14 -89.8994 15 -89.9916
16 -90.1296 17 -90.1246 18 -89.9007 19 -90.2432 20 -89.9539
21 -90.2578 22 -89.9087 23 -89.9416 24 -89.9134 25 -89.8949
26 -90.0145 27 -90.0841 28 -89.7632 29 -90.2613 30 -89.7887
31 -90.2481 32 -89.8854 33 -89.9148 34 -89.8867 35 -89.9627
36 -90.0988 37 -90.2157 38 -89.9115 39 -90.2404 40 -89.9416
41 -90.2528 42 -90.1530 43 -76.1638 44 -76.8002 45 -77.0321
46 -77.0295 47 -76.7626 48 -76.3621 49 -77.0289 50 -77.0372
51 -76.4294 52 -76.8094 53 -77.0210 54 -77.0281 55 -76.8150
56 -76.5358 57 -77.0320 58 -77.0257 59 -39.9959 60 -40.3337
61 -40.3627 62 -39.9158 63 -39.8282 64 -40.3627 65 -40.3394
66 -40.0298 67 -39.9709 68 -40.3451 69 -40.3608 70 -39.9472
71 -40.3609 72 -40.3319 73 -37.3136 74 -68.2065 75 -80.3463
76 -79.4491 77 -80.3472 78 -79.7374 79 -77.7299 80 -79.4153
E-fermi : -0.9405 XC(G=0): -5.5331 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.2727 2.00000
3 -24.1150 2.00000
4 -23.4595 2.00000
5 -23.0370 2.00000
6 -21.9010 2.00000
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22 -20.1600 2.00000
23 -14.9726 2.00000
24 -12.4168 2.00000
25 -11.7281 2.00000
26 -11.4139 2.00000
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28 -10.9921 2.00000
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31 -10.6235 2.00000
32 -10.4620 2.00000
33 -10.4596 2.00000
34 -10.3491 2.00000
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120 -4.0472 2.00000
121 -3.9674 2.00000
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129 -3.5657 2.00000
130 -3.5420 2.00000
131 -3.5168 2.00000
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133 -3.4475 2.00000
134 -3.3504 2.00000
135 -3.2381 2.00000
136 -3.2100 2.00000
137 -3.0379 2.00000
138 -2.6706 2.00000
139 -2.6655 2.00000
140 -2.5985 2.00000
141 -2.4921 2.00000
142 -2.4057 2.00000
143 -2.3865 2.00000
144 -2.3676 2.00000
145 -2.3501 2.00000
146 -2.2962 2.00000
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148 -2.2766 2.00000
149 -2.2460 2.00000
150 -2.1496 2.00000
151 -2.0709 2.00000
152 -2.0214 2.00000
153 -2.0070 2.00000
154 -1.9571 2.00000
155 -1.9259 2.00000
156 -1.9043 2.00000
157 -1.8373 2.00000
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159 -1.6601 2.00000
160 -1.5004 2.00055
161 -1.1119 2.00650
162 -0.9882 1.39174
163 -0.9438 1.02795
164 -0.6556 -0.06172
165 0.2529 -0.00000
166 0.5761 -0.00000
167 0.5845 -0.00000
168 0.6451 -0.00000
169 0.6495 -0.00000
170 0.6502 -0.00000
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173 0.9146 -0.00000
174 0.9225 -0.00000
175 0.9988 -0.00000
176 1.1280 -0.00000
177 1.1635 -0.00000
178 1.3078 -0.00000
179 1.5362 -0.00000
180 1.5549 -0.00000
181 1.6493 -0.00000
182 1.6645 -0.00000
183 2.0083 -0.00000
184 2.0191 -0.00000
185 2.0774 -0.00000
186 2.1600 -0.00000
187 2.2181 -0.00000
188 2.2425 -0.00000
189 2.3440 -0.00000
190 2.3780 -0.00000
191 2.4097 -0.00000
192 2.4275 -0.00000
193 2.4782 -0.00000
194 2.5201 -0.00000
195 2.5554 -0.00000
196 2.7445 -0.00000
197 2.7518 -0.00000
198 2.7925 -0.00000
199 2.9311 -0.00000
200 3.0380 -0.00000
201 3.1124 -0.00000
202 3.1246 -0.00000
203 3.1319 -0.00000
204 3.1600 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.2717 2.00000
3 -24.1149 2.00000
4 -23.4602 2.00000
5 -23.0353 2.00000
6 -21.9000 2.00000
7 -21.6121 2.00000
8 -21.6091 2.00000
9 -21.5785 2.00000
10 -21.5760 2.00000
11 -21.4712 2.00000
12 -21.4433 2.00000
13 -20.9198 2.00000
14 -20.9175 2.00000
15 -20.8809 2.00000
16 -20.8774 2.00000
17 -20.6852 2.00000
18 -20.6417 2.00000
19 -20.6287 2.00000
20 -20.5444 2.00000
21 -20.5155 2.00000
22 -20.1605 2.00000
23 -14.9716 2.00000
24 -11.8889 2.00000
25 -11.8811 2.00000
26 -11.2495 2.00000
27 -11.2380 2.00000
28 -11.0042 2.00000
29 -10.9986 2.00000
30 -10.8823 2.00000
31 -10.8722 2.00000
32 -10.7186 2.00000
33 -10.6890 2.00000
34 -10.5687 2.00000
35 -10.5461 2.00000
36 -10.3537 2.00000
37 -10.3501 2.00000
38 -10.3254 2.00000
39 -10.3099 2.00000
40 -9.7612 2.00000
41 -9.7338 2.00000
42 -9.6304 2.00000
43 -9.6115 2.00000
44 -9.5832 2.00000
45 -9.4545 2.00000
46 -9.4490 2.00000
47 -9.4309 2.00000
48 -9.3346 2.00000
49 -9.3047 2.00000
50 -8.7275 2.00000
51 -8.6976 2.00000
52 -8.5752 2.00000
53 -8.5159 2.00000
54 -8.4985 2.00000
55 -8.4204 2.00000
56 -8.2623 2.00000
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58 -7.7231 2.00000
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60 -7.5976 2.00000
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62 -7.4978 2.00000
63 -7.4033 2.00000
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66 -6.9297 2.00000
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68 -6.7504 2.00000
69 -6.7142 2.00000
70 -6.6615 2.00000
71 -6.5002 2.00000
72 -6.4298 2.00000
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75 -6.1001 2.00000
76 -6.0419 2.00000
77 -6.0111 2.00000
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80 -5.8425 2.00000
81 -5.8228 2.00000
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91 -5.2854 2.00000
92 -5.2684 2.00000
93 -5.2071 2.00000
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95 -5.1264 2.00000
96 -5.0623 2.00000
97 -5.0272 2.00000
98 -5.0029 2.00000
99 -4.9816 2.00000
100 -4.9384 2.00000
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103 -4.7692 2.00000
104 -4.7310 2.00000
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120 -4.0542 2.00000
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125 -3.8462 2.00000
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128 -3.7533 2.00000
129 -3.6743 2.00000
130 -3.6296 2.00000
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136 -3.2909 2.00000
137 -3.2602 2.00000
138 -3.1584 2.00000
139 -3.1115 2.00000
140 -3.1033 2.00000
141 -3.0608 2.00000
142 -3.0298 2.00000
143 -2.9434 2.00000
144 -2.9320 2.00000
145 -2.6293 2.00000
146 -2.5775 2.00000
147 -2.3922 2.00000
148 -2.3890 2.00000
149 -2.2748 2.00000
150 -2.2673 2.00000
151 -2.2042 2.00000
152 -2.1998 2.00000
153 -2.0977 2.00000
154 -2.0892 2.00000
155 -1.9847 2.00000
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159 -1.9062 2.00000
160 -1.8560 2.00000
161 -1.8033 2.00000
162 -1.7161 2.00000
163 -1.6897 2.00000
164 -0.9477 1.06145
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170 1.5083 -0.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.1144 2.00000
4 -23.4592 2.00000
5 -23.0366 2.00000
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160 -1.3120 2.02462
161 -1.3004 2.02888
162 -1.0084 1.53989
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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 29959.67751-35744.55557 29593.92562 109.18064 26.43330 64.64924
Hartree 34358.60467-29369.46000 33508.37897 40.28478 42.48337 52.23300
E(xc) -1328.16356 -1329.70676 -1327.47747 0.31550 -0.16999 -0.07711
Local -68576.24192 60846.90202-67324.23917 -146.89069 -77.60311 -121.30249
n-local 890.67072 907.25043 908.09243 -0.72502 0.41857 3.15690
augment -22.56299 -20.50405 -24.05821 -0.45237 0.43731 0.71889
Kinetic 4566.86602 4545.25171 4503.67744 -2.95305 7.82858 -0.55503
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.5928947 -20.2655766 -17.1437323 -1.2402044 -0.1719716 -1.1765910
in kB -5.0221850 -15.4374488 -13.0593614 -0.9447346 -0.1310006 -0.8962766
external PRESSURE = -11.1729984 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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-.263E+02 -.125E+03 0.278E+02 0.309E+02 0.132E+03 -.286E+02 -.457E+01 -.642E+01 0.768E+00 -.491E-04 -.481E-03 -.157E-04
0.379E+02 -.831E+02 0.301E+02 -.431E+02 0.840E+02 -.345E+02 0.519E+01 -.945E+00 0.436E+01 0.278E-05 -.375E-03 -.253E-04
-.413E+02 0.111E+03 -.310E+02 0.466E+02 -.111E+03 0.357E+02 -.528E+01 0.860E+00 -.468E+01 -.162E-04 0.200E-03 -.290E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.875E+00 0.470E+01 -.155E-04 0.675E-04 -.408E-05
0.337E+02 -.860E+02 -.321E+02 -.386E+02 0.871E+02 0.365E+02 0.496E+01 -.108E+01 -.440E+01 0.127E-04 -.382E-03 -.368E-04
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.859E+00 -.470E+01 -.270E-05 0.659E-04 0.175E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.854E+00 0.465E+01 -.102E-04 0.204E-03 0.149E-04
0.513E+01 -.575E+02 -.780E+01 -.524E+01 0.518E+02 0.780E+01 0.520E-01 0.630E+01 -.877E-02 -.450E-04 0.766E-03 0.494E-04
0.483E+02 -.577E+03 -.870E+02 -.551E+02 0.590E+03 0.875E+02 0.673E+01 -.128E+02 -.485E+00 -.324E-03 -.431E-03 -.258E-03
-.216E+03 -.809E+03 -.536E+02 0.260E+03 0.824E+03 0.438E+02 -.440E+02 -.149E+02 0.974E+01 0.253E-02 -.171E-02 0.859E-03
0.120E+03 -.832E+03 0.347E+03 -.136E+03 0.847E+03 -.386E+03 0.152E+02 -.145E+02 0.389E+02 -.110E-02 -.172E-02 -.135E-02
0.364E+02 -.801E+03 -.322E+03 -.456E+02 0.815E+03 0.367E+03 0.922E+01 -.144E+02 -.444E+02 0.842E-03 -.198E-02 0.240E-02
0.201E+03 -.738E+03 -.259E+02 -.227E+03 0.746E+03 0.351E+02 0.260E+02 -.830E+01 -.912E+01 -.268E-02 -.240E-02 -.962E-03
0.134E+02 -.819E+03 -.262E+02 -.133E+02 0.864E+03 0.262E+02 -.131E+00 -.452E+02 0.407E-01 -.132E-03 0.253E-02 0.201E-03
-.249E+03 -.760E+03 0.239E+03 0.281E+03 0.770E+03 -.251E+03 -.326E+02 -.986E+01 0.121E+02 0.141E-02 -.230E-02 -.364E-02
-----------------------------------------------------------------------------------------------
-.623E+02 0.665E+02 0.348E+02 -.171E-12 0.205E-11 0.000E+00 0.623E+02 -.665E+02 -.347E+02 0.222E-03 -.334E-01 -.277E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50886 7.79192 0.68054 0.002697 0.008215 0.000911
6.51313 9.75481 4.81686 -0.004129 0.006935 0.001528
0.76119 7.78640 2.08902 0.006691 0.003775 0.005472
0.76302 9.71141 3.44543 0.006712 0.011580 0.021830
6.58205 13.72601 4.75204 0.039402 0.022266 0.051450
0.80485 13.63182 3.32301 0.026273 0.002274 -0.021858
6.51326 11.61632 0.71599 0.013871 0.006617 -0.006907
6.47976 5.81894 4.79243 0.001852 -0.000225 0.000229
0.76832 11.62056 2.10092 0.004579 -0.016250 -0.002007
0.73118 5.80007 3.40013 0.002548 -0.000074 0.004530
2.69685 16.76037 5.59606 -0.066952 0.124309 0.155907
6.51155 7.80048 6.12269 0.001818 0.000868 0.003613
6.51251 9.73139 10.17437 0.012735 0.002532 -0.013417
0.76397 7.83097 7.52399 0.005793 0.007172 -0.003779
0.76936 9.82075 8.80610 -0.002213 0.007541 -0.015428
6.52164 13.60804 10.30560 -0.001272 -0.000952 0.011812
0.78069 13.74732 8.91533 0.024550 0.088567 -0.025218
6.52049 11.75433 6.08313 -0.001633 0.007970 -0.010180
6.47997 5.80041 10.21551 0.003282 -0.001358 -0.000669
0.77068 11.81887 7.49485 0.000102 -0.012553 -0.001111
0.73404 5.82907 8.83122 0.003875 0.010162 -0.004666
2.67605 7.79277 0.68038 0.001565 -0.010767 0.000009
2.67787 9.77492 4.81774 0.009139 -0.021678 -0.015472
4.59196 7.79587 2.08823 -0.001198 0.010041 0.010573
4.59693 9.71962 3.45099 0.000277 0.019290 0.010930
2.73164 13.73165 4.70560 -0.003694 -0.064540 0.009173
4.66429 13.67123 3.34665 0.013592 -0.004447 -0.003498
2.69902 11.61293 0.73665 0.009794 -0.011011 0.009466
2.64688 5.81746 4.79054 -0.001078 0.015584 0.001877
4.61788 11.64423 2.12562 0.016467 -0.008355 -0.011055
4.56369 5.80946 3.40149 -0.000677 -0.003244 0.000994
2.67482 7.80729 6.11595 0.002322 0.004623 0.000793
2.68439 9.73535 10.18234 -0.006165 -0.008676 -0.009012
4.59132 7.81210 7.51649 -0.002682 0.005430 -0.002996
4.59596 9.78855 8.80474 0.005343 0.014695 -0.006876
2.69499 13.59427 10.32687 0.013423 -0.008178 0.034387
4.59516 13.69298 8.90081 -0.008862 0.055486 -0.019121
2.68673 11.78230 6.07948 0.001021 -0.015963 0.012487
2.64978 5.80024 10.21686 0.000271 -0.004782 -0.000558
4.60109 11.77132 7.49347 0.002005 0.000238 0.007437
4.56403 5.81851 8.82853 -0.000106 0.001466 -0.001033
4.52087 16.75979 8.10188 -0.034324 -0.042026 -0.014790
2.76803 15.06952 5.61169 -0.054057 0.102638 0.043659
0.86058 14.92888 2.26518 -0.004199 0.019120 -0.012062
2.56447 4.51403 5.85865 0.003383 0.020022 0.006661
0.64604 4.49030 2.34032 0.005773 0.000505 -0.003549
2.79061 14.91561 0.50862 -0.008354 0.001898 0.025207
0.92913 15.28958 8.43669 0.016879 -0.129249 0.080041
2.56323 4.49560 0.44516 0.003759 -0.002130 0.004399
0.64854 4.54709 7.73825 0.004776 0.004726 -0.002832
6.65996 14.98278 5.80774 0.053259 -0.036573 0.001043
4.71820 14.96788 2.28947 0.021466 0.006895 -0.033960
6.39395 4.51746 5.86215 0.004276 -0.002728 0.003239
4.48044 4.50159 2.33926 0.004292 -0.003152 -0.003567
6.59858 14.93610 0.48225 -0.008435 0.017868 0.017633
4.57242 15.10147 8.08195 -0.080100 0.082540 0.006602
6.39534 4.49546 0.44333 0.004650 -0.002885 0.002568
4.47933 4.53086 7.74266 0.005822 -0.004519 -0.004325
0.09135 15.03990 1.62046 -0.012454 0.000678 -0.012918
7.15389 4.43563 6.51507 -0.002465 -0.003267 -0.003849
1.40461 4.40032 1.68841 -0.001607 -0.001938 0.002742
2.01964 15.04626 1.15171 -0.006042 0.009505 0.002960
0.69986 15.81131 7.63394 0.126653 0.061328 -0.157275
7.15393 4.40394 1.09511 -0.002406 -0.003335 -0.003787
1.41130 4.45141 7.09030 -0.002394 0.002879 0.003503
7.24371 15.76809 5.68413 -0.041561 0.035498 -0.025757
3.93970 15.06889 1.65280 0.006020 0.015103 -0.011000
3.32391 4.42487 6.51075 -0.001284 0.006641 -0.005170
5.23908 4.41074 1.68749 -0.002863 -0.004150 0.001612
5.83833 15.05870 1.14093 -0.003753 0.005884 0.005083
3.32200 4.40688 1.09709 -0.001985 -0.003316 -0.003004
5.24046 4.44193 7.09182 -0.000200 -0.003884 0.002725
3.33777 19.05230 7.13650 -0.060536 0.624692 -0.005473
3.35570 17.43591 7.07250 -0.093499 -0.014550 0.054322
6.01777 17.21304 7.78192 -0.056686 0.077061 -0.026787
2.10984 17.24318 4.16017 -0.146548 0.021710 0.049061
4.22603 17.18964 9.61167 -0.009995 -0.036522 0.049446
1.07936 16.80917 6.23740 0.053080 -0.178444 -0.007494
3.34241 20.04915 7.13773 0.003790 -0.546583 0.027416
4.26792 17.10794 5.05692 0.186535 -0.342520 -0.232872
-----------------------------------------------------------------------------------
total drift: 0.037980 -0.003243 0.098240
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7740707910 eV
energy without entropy= -445.6969933601 energy(sigma->0) = -445.74837831
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.057 1.705
2 0.723 0.929 0.061 1.713
3 0.724 0.925 0.057 1.707
4 0.723 0.934 0.062 1.719
5 0.706 0.919 0.169 1.793
6 0.713 0.919 0.154 1.786
7 0.727 0.940 0.059 1.726
8 0.707 0.914 0.148 1.769
9 0.727 0.938 0.059 1.724
10 0.706 0.916 0.149 1.771
11 0.592 0.889 0.462 1.943
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.724 0.917 0.060 1.700
16 0.716 0.912 0.153 1.782
17 0.707 0.910 0.180 1.797
18 0.727 0.919 0.055 1.701
19 0.706 0.917 0.149 1.772
20 0.726 0.911 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.924 0.057 1.705
25 0.723 0.933 0.062 1.718
26 0.705 0.925 0.185 1.814
27 0.714 0.914 0.153 1.781
28 0.727 0.941 0.059 1.727
29 0.706 0.913 0.148 1.768
30 0.727 0.935 0.059 1.721
31 0.706 0.916 0.149 1.771
32 0.725 0.924 0.057 1.706
33 0.723 0.932 0.062 1.717
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.716 0.915 0.154 1.785
37 0.706 0.910 0.175 1.791
38 0.727 0.917 0.055 1.698
39 0.706 0.917 0.149 1.772
40 0.726 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.629 0.949 0.479 2.058
43 1.240 2.961 0.005 4.207
44 1.247 2.938 0.009 4.195
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 4.194
48 1.240 2.956 0.008 4.205
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.943 0.009 4.197
52 1.247 2.937 0.009 4.194
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.937 0.009 4.193
56 1.237 2.967 0.005 4.209
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 0.136 0.006 0.000 0.142
63 0.140 0.006 0.000 0.146
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.145
66 0.142 0.006 0.000 0.148
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 0.135 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.127 0.006 0.000 0.134
74 1.016 2.050 0.006 3.073
75 1.474 3.749 0.006 5.229
76 1.473 3.750 0.005 5.229
77 1.474 3.749 0.006 5.229
78 1.471 3.742 0.003 5.216
79 1.471 3.735 0.006 5.212
80 1.479 3.716 0.004 5.199
--------------------------------------------------
tot 61.80 110.33 5.03 177.17
total amount of memory used by VASP MPI-rank0 810201. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9186. 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): 783.358
User time (sec): 781.442
System time (sec): 1.916
Elapsed time (sec): 783.683
Maximum memory used (kb): 1579464.
Average memory used (kb): N/A
Minor page faults: 173574
Major page faults: 0
Voluntary context switches: 9608