./iterations/neb0_image08_iter24_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 13:30:40
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 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.36 18 2.36
3 0.099 0.308 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.384 0.318- 9 2.34 3 2.35 2 2.36 23 2.36
5 0.859 0.543 0.439- 51 1.64 6 2.36 27 2.38 18 2.38
6 0.103 0.538 0.306- 44 1.67 9 2.35 5 2.36 26 2.37
7 0.847 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.349 0.663 0.517- 76 1.62 43 1.69 74 1.73 80 1.77 78 1.78
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.100 0.309 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.851 0.537 0.950- 55 1.67 7 2.35 37 2.38 17 2.38
17 0.102 0.543 0.822- 48 1.62 16 2.38 36 2.39 20 2.42
18 0.851 0.464 0.560- 2 2.36 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 0.466 0.690- 18 2.38 38 2.38 15 2.38 17 2.42
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 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 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 2.33 2 2.35 23 2.35 24 2.36
26 0.352 0.542 0.435- 43 1.63 6 2.37 27 2.37 38 2.40
27 0.607 0.541 0.311- 52 1.67 30 2.36 26 2.37 5 2.38
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.37 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.461 0.198- 25 2.33 7 2.36 27 2.36 28 2.37
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.37
36 0.353 0.537 0.953- 47 1.67 28 2.34 37 2.37 17 2.39
37 0.601 0.541 0.821- 56 1.64 36 2.37 16 2.38 40 2.38
38 0.351 0.464 0.561- 23 2.37 20 2.38 40 2.38 26 2.40
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.601 0.465 0.691- 35 2.37 38 2.38 37 2.38 18 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.597 0.661 0.745- 77 1.60 75 1.60 56 1.66 74 1.70
43 0.354 0.596 0.516- 26 1.63 11 1.69
44 0.113 0.589 0.209- 59 1.01 6 1.67
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.67
48 0.114 0.604 0.779- 63 0.96 17 1.62
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.867 0.592 0.536- 66 0.99 5 1.64
52 0.615 0.591 0.212- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.67
56 0.596 0.596 0.743- 37 1.64 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.092 0.625 0.707- 48 0.96
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.950 0.621 0.530- 51 0.99
67 0.515 0.595 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.442 0.751 0.650- 79 0.99
74 0.442 0.687 0.651- 42 1.70 11 1.73
75 0.794 0.680 0.720- 42 1.60
76 0.271 0.679 0.384- 11 1.62
77 0.545 0.680 0.881- 42 1.60
78 0.135 0.665 0.581- 11 1.78
79 0.435 0.789 0.661- 73 0.99
80 0.566 0.676 0.472- 11 1.77
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)
0.849327680 0.307804780 0.062604060
0.849889520 0.385261840 0.444468460
0.099247130 0.307524890 0.192569220
0.099248520 0.383568050 0.317502630
0.859396310 0.542609110 0.438507230
0.103113160 0.537739110 0.305578460
0.847344200 0.459018230 0.066432710
0.845646900 0.229859160 0.442228350
0.099321910 0.458682420 0.192343210
0.095389670 0.229099530 0.313681160
0.349053790 0.662668000 0.517218040
0.849824100 0.308098380 0.564972360
0.849380340 0.384525310 0.939153600
0.099524000 0.309287490 0.694508390
0.100329990 0.387720440 0.812983800
0.851111680 0.537247120 0.950485450
0.102293780 0.542714180 0.822198220
0.850898200 0.464361490 0.560219050
0.845655590 0.229117970 0.942603530
0.100598050 0.465792220 0.690423460
0.095803630 0.230265060 0.814881550
0.349326810 0.307816020 0.062734410
0.349860410 0.384833030 0.443430350
0.599380350 0.308024940 0.192524260
0.600473460 0.384006330 0.318011360
0.352248840 0.541843220 0.435295070
0.607213950 0.540658150 0.310786890
0.353439470 0.458946940 0.068448630
0.345323870 0.229539050 0.442058250
0.602003410 0.460652130 0.198486190
0.595583150 0.229537840 0.313914000
0.348886310 0.307806930 0.564751470
0.350952970 0.384675630 0.939820560
0.599258510 0.308554010 0.693519920
0.600078250 0.386641660 0.812154560
0.352823790 0.537041080 0.952555940
0.600611590 0.540543910 0.821411740
0.351372880 0.463705110 0.561223390
0.345789900 0.229123820 0.942745660
0.601384040 0.464827470 0.691256760
0.595634280 0.229862530 0.814644160
0.596907380 0.661299450 0.745336010
0.353967190 0.595844350 0.516416340
0.112829870 0.589391010 0.209353260
0.334605360 0.178041010 0.540481200
0.084291030 0.177352650 0.215940550
0.363365260 0.589265110 0.046447180
0.113612370 0.603695970 0.778898720
0.334538560 0.177599250 0.041070050
0.084693260 0.179661260 0.713987740
0.867166790 0.591773550 0.536393740
0.614905630 0.591262160 0.211542150
0.834371450 0.178459500 0.540896280
0.584758160 0.177872140 0.215917160
0.861654050 0.589906640 0.043551230
0.595982650 0.595778770 0.743377620
0.834591220 0.177595400 0.040931760
0.584472710 0.179025950 0.714394280
0.013059680 0.594062190 0.149808240
0.933518490 0.175230590 0.601126070
0.183306180 0.173837740 0.155829410
0.263278240 0.593926060 0.106493500
0.091948530 0.625304430 0.707187590
0.933581470 0.174007430 0.101062960
0.184229010 0.175885450 0.654237680
0.949803340 0.621470080 0.529676670
0.514972400 0.594984190 0.151306220
0.433616440 0.174698120 0.600746700
0.683694810 0.174277450 0.155752360
0.763431550 0.594173800 0.105022620
0.433556120 0.174131500 0.101196280
0.683814560 0.175545490 0.654379260
0.441668810 0.750738640 0.649693810
0.441873110 0.687350160 0.651329450
0.794144210 0.679643160 0.720085930
0.270962740 0.679098080 0.383762880
0.544674800 0.680366050 0.881202420
0.134591960 0.665114200 0.580993280
0.435125680 0.789455650 0.661177800
0.566433240 0.675705040 0.471908500
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)
0.84932768 0.30780478 0.06260406
0.84988952 0.38526184 0.44446846
0.09924713 0.30752489 0.19256922
0.09924852 0.38356805 0.31750263
0.85939631 0.54260911 0.43850723
0.10311316 0.53773911 0.30557846
0.84734420 0.45901823 0.06643271
0.84564690 0.22985916 0.44222835
0.09932191 0.45868242 0.19234321
0.09538967 0.22909953 0.31368116
0.34905379 0.66266800 0.51721804
0.84982410 0.30809838 0.56497236
0.84938034 0.38452531 0.93915360
0.09952400 0.30928749 0.69450839
0.10032999 0.38772044 0.81298380
0.85111168 0.53724712 0.95048545
0.10229378 0.54271418 0.82219822
0.85089820 0.46436149 0.56021905
0.84565559 0.22911797 0.94260353
0.10059805 0.46579222 0.69042346
0.09580363 0.23026506 0.81488155
0.34932681 0.30781602 0.06273441
0.34986041 0.38483303 0.44343035
0.59938035 0.30802494 0.19252426
0.60047346 0.38400633 0.31801136
0.35224884 0.54184322 0.43529507
0.60721395 0.54065815 0.31078689
0.35343947 0.45894694 0.06844863
0.34532387 0.22953905 0.44205825
0.60200341 0.46065213 0.19848619
0.59558315 0.22953784 0.31391400
0.34888631 0.30780693 0.56475147
0.35095297 0.38467563 0.93982056
0.59925851 0.30855401 0.69351992
0.60007825 0.38664166 0.81215456
0.35282379 0.53704108 0.95255594
0.60061159 0.54054391 0.82141174
0.35137288 0.46370511 0.56122339
0.34578990 0.22912382 0.94274566
0.60138404 0.46482747 0.69125676
0.59563428 0.22986253 0.81464416
0.59690738 0.66129945 0.74533601
0.35396719 0.59584435 0.51641634
0.11282987 0.58939101 0.20935326
0.33460536 0.17804101 0.54048120
0.08429103 0.17735265 0.21594055
0.36336526 0.58926511 0.04644718
0.11361237 0.60369597 0.77889872
0.33453856 0.17759925 0.04107005
0.08469326 0.17966126 0.71398774
0.86716679 0.59177355 0.53639374
0.61490563 0.59126216 0.21154215
0.83437145 0.17845950 0.54089628
0.58475816 0.17787214 0.21591716
0.86165405 0.58990664 0.04355123
0.59598265 0.59577877 0.74337762
0.83459122 0.17759540 0.04093176
0.58447271 0.17902595 0.71439428
0.01305968 0.59406219 0.14980824
0.93351849 0.17523059 0.60112607
0.18330618 0.17383774 0.15582941
0.26327824 0.59392606 0.10649350
0.09194853 0.62530443 0.70718759
0.93358147 0.17400743 0.10106296
0.18422901 0.17588545 0.65423768
0.94980334 0.62147008 0.52967667
0.51497240 0.59498419 0.15130622
0.43361644 0.17469812 0.60074670
0.68369481 0.17427745 0.15575236
0.76343155 0.59417380 0.10502262
0.43355612 0.17413150 0.10119628
0.68381456 0.17554549 0.65437926
0.44166881 0.75073864 0.64969381
0.44187311 0.68735016 0.65132945
0.79414421 0.67964316 0.72008593
0.27096274 0.67909808 0.38376288
0.54467480 0.68036605 0.88120242
0.13459196 0.66511420 0.58099328
0.43512568 0.78945565 0.66117780
0.56643324 0.67570504 0.47190850
position of ions in cartesian coordinates (Angst):
6.50848294 7.79552542 0.67845648
6.51278838 9.75721841 4.81682026
0.76054068 7.78843687 2.08692271
0.76055133 9.71432115 3.44085855
6.58563986 13.74222684 4.75221686
0.79016646 13.61888825 3.31163322
6.49328334 11.62518750 0.71994855
6.48027676 5.82145906 4.79254361
0.76111373 11.61668271 2.08447338
0.73098058 5.80222052 3.39944429
2.67483410 16.78286230 5.60522638
6.51228706 7.80296119 6.12275236
6.50888648 9.73856491 10.17785174
0.76266236 7.83307683 7.52656799
0.76883875 9.81948541 8.81051682
6.52215392 13.60642801 10.30065795
0.78388747 13.74488787 8.91037588
6.52051800 11.76051197 6.07123950
6.48034335 5.80268753 10.21523953
0.77089292 11.79674692 7.48229855
0.73415280 5.83173896 8.83108323
2.67692628 7.79581009 0.67986911
2.68101531 9.74635828 4.80556999
4.59311156 7.80110124 2.08643546
4.60148817 9.72542111 3.44637179
2.69931809 13.72282976 4.71740585
4.65314122 13.69281644 3.36807833
2.70844200 11.62338199 0.74179560
2.64625135 5.81335189 4.79070019
4.61321233 11.66656797 2.15104645
4.56401324 5.81332124 3.40196764
2.67355068 7.79557987 6.12035852
2.68938770 9.74237194 10.18507976
4.59217789 7.81450057 7.51585569
4.59845964 9.79216401 8.80153013
2.70372399 13.60120980 10.32309639
4.60254668 13.68992317 8.90185259
2.69260552 11.74388836 6.08212380
2.64982258 5.80283569 10.21677983
4.60846604 11.77231347 7.49132923
4.56440505 5.82154441 8.82851057
4.57416094 16.74820213 8.07740013
2.71248597 15.09047318 5.59653814
0.86462658 14.92703460 2.26881571
2.56411433 4.50910223 5.85733529
0.64593059 4.49166868 2.34020388
2.78450432 14.92384603 0.50336017
0.87062295 15.28932488 8.44112794
2.56360244 4.49791413 0.44508681
0.64901292 4.55013700 7.73767078
6.64518583 14.98737528 5.81303842
4.71208333 14.97442372 2.29253728
6.39387186 4.51970099 5.86183362
4.48106026 4.50482539 2.33995040
6.60294115 14.94009355 0.47197600
4.56707465 15.08881228 8.05617655
6.39555598 4.49781662 0.44358813
4.47887282 4.53404701 7.74207655
0.10007763 15.04533784 1.62351085
7.15364554 4.43792497 6.51455951
1.40469359 4.40264937 1.68876383
2.01752748 15.04189018 1.15409775
0.70461078 15.83658506 7.66397578
7.15412816 4.40694697 1.09524557
1.41176533 4.45451008 7.09014384
7.27843797 15.73947554 5.74024379
3.94628500 15.06868859 1.63974485
3.32284614 4.42443953 6.51044818
5.23922170 4.41378555 1.68792882
5.85025231 15.04816449 1.13815744
3.32238390 4.41008920 1.09669040
5.24013935 4.44590019 7.09167818
3.38455226 19.01335694 7.04090074
3.38611783 17.40796762 7.05862660
6.08560650 17.21277860 7.80375845
2.07641457 17.19897379 4.15893811
4.17389746 17.23108666 9.54981974
1.03139165 16.84481525 6.29637523
3.33441160 19.99391168 7.16535572
4.34063456 17.11304098 5.11419511
--------------------------------------------------------------------------------------------------------
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 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. 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 2362
Maximum index for augmentation-charges 4216 (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) : 0.2100620E+04 (-0.1160285E+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 = 23834.22955067
-Hartree energ DENC = -38012.13992626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02331476
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00244948
eigenvalues EBANDS = -531.58284486
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.61989667 eV
energy without entropy = 2100.61744720 energy(sigma->0) = 2100.61908018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2241534E+04 (-0.2152695E+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 = 23834.22955067
-Hartree energ DENC = -38012.13992626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02331476
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01722302
eigenvalues EBANDS = -2773.13207570
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.91456061 eV
energy without entropy = -140.93178364 energy(sigma->0) = -140.92030162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3253835E+03 (-0.3220383E+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 = 23834.22955067
-Hartree energ DENC = -38012.13992626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02331476
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02333802
eigenvalues EBANDS = -3098.47502067
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.29806663 eV
energy without entropy = -466.27472861 energy(sigma->0) = -466.29028729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1241305E+02 (-0.1236222E+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 = 23834.22955067
-Hartree energ DENC = -38012.13992626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02331476
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02588536
eigenvalues EBANDS = -3110.88552785
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.71112115 eV
energy without entropy = -478.68523579 energy(sigma->0) = -478.70249270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.4725879E+00 (-0.4723528E+00)
number of electron 325.9999974 magnetization
augmentation part 12.2201174 magnetization
Broyden mixing:
rms(total) = 0.42685E+01 rms(broyden)= 0.42651E+01
rms(prec ) = 0.44563E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.22955067
-Hartree energ DENC = -38012.13992626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02331476
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02596464
eigenvalues EBANDS = -3111.35803650
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.18370908 eV
energy without entropy = -479.15774444 energy(sigma->0) = -479.17505420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.3162052E+02 (-0.1448739E+02)
number of electron 325.9999962 magnetization
augmentation part 9.4079542 magnetization
Broyden mixing:
rms(total) = 0.26967E+01 rms(broyden)= 0.26947E+01
rms(prec ) = 0.27537E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9064
0.9064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.22955067
-Hartree energ DENC = -38418.41422354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.35062271
PAW double counting = 19865.53373927 -19196.56464587
entropy T*S EENTRO = 0.02011927
eigenvalues EBANDS = -2693.60022830
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.56319158 eV
energy without entropy = -447.58331085 energy(sigma->0) = -447.56989801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2629794E+00 (-0.4260238E+01)
number of electron 325.9999971 magnetization
augmentation part 9.1143241 magnetization
Broyden mixing:
rms(total) = 0.13469E+01 rms(broyden)= 0.13450E+01
rms(prec ) = 0.14148E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9986
1.1945 0.8027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.22955067
-Hartree energ DENC = -38467.66589109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.25388389
PAW double counting = 26781.20722449 -26112.15774757
entropy T*S EENTRO = -0.01373918
eigenvalues EBANDS = -2648.56132639
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.82617098 eV
energy without entropy = -447.81243180 energy(sigma->0) = -447.82159125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) : 0.8549715E+00 (-0.7936245E+00)
number of electron 325.9999961 magnetization
augmentation part 8.9985685 magnetization
Broyden mixing:
rms(total) = 0.99492E+00 rms(broyden)= 0.99219E+00
rms(prec ) = 0.10725E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0212
1.2827 1.2827 0.4981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.22955067
-Hartree energ DENC = -38475.81019999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.87425571
PAW double counting = 30684.24438628 -30014.85741058
entropy T*S EENTRO = 0.00536736
eigenvalues EBANDS = -2642.53902314
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.97119949 eV
energy without entropy = -446.97656685 energy(sigma->0) = -446.97298861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.9940533E+00 (-0.9631893E+00)
number of electron 325.9999974 magnetization
augmentation part 9.4250582 magnetization
Broyden mixing:
rms(total) = 0.56276E+00 rms(broyden)= 0.55800E+00
rms(prec ) = 0.65050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1421
2.2292 0.9626 0.9626 0.4139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.22955067
-Hartree energ DENC = -38490.75316251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.13245021
PAW double counting = 32687.92382601 -32018.34189497
entropy T*S EENTRO = -0.00285194
eigenvalues EBANDS = -2628.04693787
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97714619 eV
energy without entropy = -445.97429425 energy(sigma->0) = -445.97619554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1996792E+00 (-0.9190530E-01)
number of electron 325.9999959 magnetization
augmentation part 9.0699985 magnetization
Broyden mixing:
rms(total) = 0.64724E+00 rms(broyden)= 0.64248E+00
rms(prec ) = 0.72982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0665
2.2684 1.0336 1.0336 0.6600 0.3367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.22955067
-Hartree energ DENC = -38521.63605220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24155921
PAW double counting = 34806.30712654 -34136.97621193
entropy T*S EENTRO = 0.01804791
eigenvalues EBANDS = -2600.24271977
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.17682536 eV
energy without entropy = -446.19487326 energy(sigma->0) = -446.18284133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.6344761E+00 (-0.1499617E+00)
number of electron 325.9999965 magnetization
augmentation part 9.1511288 magnetization
Broyden mixing:
rms(total) = 0.18391E+00 rms(broyden)= 0.18258E+00
rms(prec ) = 0.20466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0691
2.2873 1.2958 0.8511 0.8132 0.8132 0.3542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.22955067
-Hartree energ DENC = -38526.19579655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47304471
PAW double counting = 34812.18188596 -34142.75895872
entropy T*S EENTRO = -0.05768106
eigenvalues EBANDS = -2595.29626845
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54234923 eV
energy without entropy = -445.48466817 energy(sigma->0) = -445.52312221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2891948E-01 (-0.4566120E-01)
number of electron 325.9999968 magnetization
augmentation part 9.2583107 magnetization
Broyden mixing:
rms(total) = 0.19164E+00 rms(broyden)= 0.18942E+00
rms(prec ) = 0.21464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0071
2.3050 1.3174 0.8923 0.8923 0.6400 0.6400 0.3626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.22955067
-Hartree energ DENC = -38525.13876963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50216357
PAW double counting = 34693.08363650 -34023.54835170
entropy T*S EENTRO = -0.07736878
eigenvalues EBANDS = -2596.50400354
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57126871 eV
energy without entropy = -445.49389992 energy(sigma->0) = -445.54547911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.4693793E-02 (-0.3503793E-01)
number of electron 325.9999964 magnetization
augmentation part 9.1649553 magnetization
Broyden mixing:
rms(total) = 0.16109E+00 rms(broyden)= 0.15964E+00
rms(prec ) = 0.18132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1153
2.2439 2.2439 0.9387 0.9387 0.9676 0.6111 0.6111 0.3669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.22955067
-Hartree energ DENC = -38526.13511768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62662117
PAW double counting = 34691.48773445 -34021.97920469
entropy T*S EENTRO = -0.05597841
eigenvalues EBANDS = -2595.63144221
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57596250 eV
energy without entropy = -445.51998409 energy(sigma->0) = -445.55730303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.4583631E-01 (-0.7561076E-01)
number of electron 325.9999971 magnetization
augmentation part 9.3146389 magnetization
Broyden mixing:
rms(total) = 0.32159E+00 rms(broyden)= 0.31959E+00
rms(prec ) = 0.36911E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1379
2.5598 2.4467 1.0048 1.0048 0.9030 0.9030 0.6014 0.4087 0.4087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.22955067
-Hartree energ DENC = -38526.21286037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57428793
PAW double counting = 34511.37556615 -33841.79677017
entropy T*S EENTRO = -0.05793186
eigenvalues EBANDS = -2595.61551537
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62179881 eV
energy without entropy = -445.56386695 energy(sigma->0) = -445.60248819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.6049477E-01 (-0.3631255E-01)
number of electron 325.9999966 magnetization
augmentation part 9.2122762 magnetization
Broyden mixing:
rms(total) = 0.37565E-01 rms(broyden)= 0.30004E-01
rms(prec ) = 0.34581E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0970
2.7480 2.3381 1.1472 0.8256 0.8256 0.8304 0.8304 0.6615 0.3817 0.3817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.22955067
-Hartree energ DENC = -38526.72553217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72745048
PAW double counting = 34494.54828525 -33824.97933944
entropy T*S EENTRO = -0.07326978
eigenvalues EBANDS = -2595.17032325
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56130404 eV
energy without entropy = -445.48803425 energy(sigma->0) = -445.53688077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1004262E-01 (-0.7437048E-03)
number of electron 325.9999966 magnetization
augmentation part 9.2126912 magnetization
Broyden mixing:
rms(total) = 0.30122E-01 rms(broyden)= 0.29818E-01
rms(prec ) = 0.33703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1093
2.9344 2.4190 0.9692 0.9692 0.9854 0.8925 0.8925 0.6810 0.6810 0.3892
0.3892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.22955067
-Hartree energ DENC = -38527.33667513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75918954
PAW double counting = 34499.31711303 -33829.74369344
entropy T*S EENTRO = -0.07404102
eigenvalues EBANDS = -2594.60466451
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57134666 eV
energy without entropy = -445.49730563 energy(sigma->0) = -445.54666632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1924532E-02 (-0.7160882E-03)
number of electron 325.9999967 magnetization
augmentation part 9.2291402 magnetization
Broyden mixing:
rms(total) = 0.30915E-01 rms(broyden)= 0.30674E-01
rms(prec ) = 0.36376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0978
2.7044 2.3271 1.1546 1.1546 1.1060 0.9081 0.9081 0.8264 0.6531 0.6531
0.3893 0.3893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.22955067
-Hartree energ DENC = -38527.38684097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76235649
PAW double counting = 34477.71929698 -33808.13228604
entropy T*S EENTRO = -0.07803548
eigenvalues EBANDS = -2594.56918706
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57327119 eV
energy without entropy = -445.49523571 energy(sigma->0) = -445.54725936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1290827E-02 (-0.1298438E-03)
number of electron 325.9999967 magnetization
augmentation part 9.2259087 magnetization
Broyden mixing:
rms(total) = 0.23965E-01 rms(broyden)= 0.23963E-01
rms(prec ) = 0.27912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1625
2.7064 2.4249 2.4249 0.9414 0.9414 0.9796 0.9796 0.8902 0.7208 0.7208
0.6028 0.3899 0.3899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.22955067
-Hartree energ DENC = -38527.58412170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78095814
PAW double counting = 34493.66323449 -33824.08292633
entropy T*S EENTRO = -0.07782326
eigenvalues EBANDS = -2594.38530823
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57456202 eV
energy without entropy = -445.49673876 energy(sigma->0) = -445.54862093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2050108E-02 (-0.8276908E-04)
number of electron 325.9999967 magnetization
augmentation part 9.2202077 magnetization
Broyden mixing:
rms(total) = 0.15357E-01 rms(broyden)= 0.15333E-01
rms(prec ) = 0.17657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1751
2.8954 2.4435 2.4435 1.0777 1.0777 1.0134 1.0134 0.8541 0.8541 0.7046
0.6475 0.6475 0.3895 0.3895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.22955067
-Hartree energ DENC = -38527.63926940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79711563
PAW double counting = 34500.25211651 -33830.68024491
entropy T*S EENTRO = -0.07717384
eigenvalues EBANDS = -2594.34058098
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57661212 eV
energy without entropy = -445.49943828 energy(sigma->0) = -445.55088751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1680708E-02 (-0.2555006E-03)
number of electron 325.9999966 magnetization
augmentation part 9.2125276 magnetization
Broyden mixing:
rms(total) = 0.16460E-01 rms(broyden)= 0.16244E-01
rms(prec ) = 0.18630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1940
3.3905 2.4946 2.1459 1.0157 1.0157 1.2121 1.2121 0.9507 0.9507 0.7433
0.7433 0.3897 0.3897 0.6282 0.6282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.22955067
-Hartree energ DENC = -38527.34159618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79007199
PAW double counting = 34490.91953379 -33821.34751380
entropy T*S EENTRO = -0.07484462
eigenvalues EBANDS = -2594.63536889
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57829283 eV
energy without entropy = -445.50344821 energy(sigma->0) = -445.55334463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.9792620E-03 (-0.8897803E-04)
number of electron 325.9999966 magnetization
augmentation part 9.2193334 magnetization
Broyden mixing:
rms(total) = 0.36591E-02 rms(broyden)= 0.35117E-02
rms(prec ) = 0.42764E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2481
3.9866 2.6600 2.4367 1.0755 1.0755 1.1344 1.0910 1.0910 0.9597 0.9597
0.7412 0.7412 0.3897 0.3897 0.6184 0.6184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.22955067
-Hartree energ DENC = -38527.13119696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78083852
PAW double counting = 34477.87625720 -33808.29794328
entropy T*S EENTRO = -0.07624016
eigenvalues EBANDS = -2594.84241230
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57927209 eV
energy without entropy = -445.50303193 energy(sigma->0) = -445.55385871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.9101312E-03 (-0.3310162E-04)
number of electron 325.9999966 magnetization
augmentation part 9.2203665 magnetization
Broyden mixing:
rms(total) = 0.44493E-02 rms(broyden)= 0.44395E-02
rms(prec ) = 0.50443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3191
4.9606 2.9404 2.3348 1.5317 0.9971 0.9971 0.9942 0.9942 1.1078 0.9942
0.9942 0.7778 0.7778 0.3897 0.3897 0.6220 0.6220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.22955067
-Hartree energ DENC = -38527.05834802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78189378
PAW double counting = 34482.38301647 -33812.80346459
entropy T*S EENTRO = -0.07635133
eigenvalues EBANDS = -2594.91835341
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58018223 eV
energy without entropy = -445.50383089 energy(sigma->0) = -445.55473178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.5237229E-03 (-0.1112510E-04)
number of electron 325.9999967 magnetization
augmentation part 9.2205588 magnetization
Broyden mixing:
rms(total) = 0.65966E-02 rms(broyden)= 0.65904E-02
rms(prec ) = 0.75885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3971
6.3462 2.8403 2.4767 2.1744 1.0084 1.0084 0.9985 0.9985 1.1097 0.8965
0.8965 0.9557 0.3897 0.3897 0.7208 0.7208 0.6087 0.6087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.22955067
-Hartree energ DENC = -38526.98968443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78062652
PAW double counting = 34485.41376583 -33815.83608981
entropy T*S EENTRO = -0.07653440
eigenvalues EBANDS = -2594.98421455
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58070595 eV
energy without entropy = -445.50417155 energy(sigma->0) = -445.55519448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1495133E-03 (-0.9935390E-05)
number of electron 325.9999966 magnetization
augmentation part 9.2185301 magnetization
Broyden mixing:
rms(total) = 0.10856E-02 rms(broyden)= 0.93831E-03
rms(prec ) = 0.10544E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3803
6.5426 2.9182 2.4081 1.9837 1.3314 0.9955 0.9955 0.9980 0.9980 0.8547
0.8547 0.9083 0.9083 0.7583 0.7583 0.3897 0.3897 0.6161 0.6161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.22955067
-Hartree energ DENC = -38526.95116120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78214292
PAW double counting = 34486.59978324 -33817.02236804
entropy T*S EENTRO = -0.07599457
eigenvalues EBANDS = -2595.02468270
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58085546 eV
energy without entropy = -445.50486089 energy(sigma->0) = -445.55552394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.5681750E-04 (-0.9533455E-06)
number of electron 325.9999966 magnetization
augmentation part 9.2186284 magnetization
Broyden mixing:
rms(total) = 0.63603E-03 rms(broyden)= 0.63498E-03
rms(prec ) = 0.71499E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4397
7.0259 2.8965 2.4830 2.4830 1.3676 1.3676 0.9865 0.9865 1.0129 1.0129
0.9575 0.9575 0.9493 0.3897 0.3897 0.7665 0.7665 0.7706 0.6121 0.6121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.22955067
-Hartree energ DENC = -38526.94711118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78240767
PAW double counting = 34487.40234944 -33817.82522415
entropy T*S EENTRO = -0.07606206
eigenvalues EBANDS = -2595.02869688
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58091228 eV
energy without entropy = -445.50485022 energy(sigma->0) = -445.55555826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1013215E-03 (-0.1504648E-05)
number of electron 325.9999966 magnetization
augmentation part 9.2180840 magnetization
Broyden mixing:
rms(total) = 0.13247E-02 rms(broyden)= 0.13175E-02
rms(prec ) = 0.15197E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4377
7.3053 3.0588 2.5042 2.5042 1.4024 1.4024 0.9806 0.9806 1.0236 1.0236
0.9666 0.9666 0.3897 0.3897 0.8883 0.8883 0.7625 0.7625 0.7669 0.6122
0.6122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.22955067
-Hartree energ DENC = -38526.90924975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78246067
PAW double counting = 34487.80428840 -33818.22678825
entropy T*S EENTRO = -0.07595046
eigenvalues EBANDS = -2595.06719911
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58101360 eV
energy without entropy = -445.50506314 energy(sigma->0) = -445.55569678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2009531E-04 (-0.3103900E-06)
number of electron 325.9999966 magnetization
augmentation part 9.2182991 magnetization
Broyden mixing:
rms(total) = 0.52517E-03 rms(broyden)= 0.52305E-03
rms(prec ) = 0.59530E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4334
7.3846 3.0247 2.5277 2.5277 1.4113 1.4113 1.2226 1.2226 0.9912 0.9912
0.9707 0.9707 0.9069 0.9069 0.3897 0.3897 0.8837 0.7427 0.7427 0.6880
0.6139 0.6139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.22955067
-Hartree energ DENC = -38526.88700660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78156780
PAW double counting = 34487.73443488 -33818.15673645
entropy T*S EENTRO = -0.07601851
eigenvalues EBANDS = -2595.08869970
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58103370 eV
energy without entropy = -445.50501519 energy(sigma->0) = -445.55569419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1460106E-04 (-0.1955859E-06)
number of electron 325.9999966 magnetization
augmentation part 9.2185641 magnetization
Broyden mixing:
rms(total) = 0.24660E-03 rms(broyden)= 0.23757E-03
rms(prec ) = 0.27856E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4635
7.6174 3.5841 2.4767 2.4767 1.6336 0.9881 0.9881 1.1867 1.1867 1.3237
1.3237 0.9736 0.9736 0.9154 0.9154 0.3897 0.3897 0.7717 0.7717 0.7749
0.7749 0.6126 0.6126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.22955067
-Hartree energ DENC = -38526.86575815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78078344
PAW double counting = 34487.20059866 -33817.62271683
entropy T*S EENTRO = -0.07607129
eigenvalues EBANDS = -2595.10930900
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58104830 eV
energy without entropy = -445.50497700 energy(sigma->0) = -445.55569120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1889779E-04 (-0.1379335E-06)
number of electron 325.9999966 magnetization
augmentation part 9.2184395 magnetization
Broyden mixing:
rms(total) = 0.25125E-03 rms(broyden)= 0.24987E-03
rms(prec ) = 0.29132E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4832
7.7085 3.6622 2.4740 2.4740 2.4246 1.2062 1.2062 0.9934 0.9934 1.2084
1.2084 1.0920 0.9581 0.9581 0.9253 0.9253 0.3897 0.3897 0.8839 0.7630
0.7630 0.7654 0.6123 0.6123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.22955067
-Hartree energ DENC = -38526.85145334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78089024
PAW double counting = 34487.32542290 -33817.74764669
entropy T*S EENTRO = -0.07603629
eigenvalues EBANDS = -2595.12366890
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58106719 eV
energy without entropy = -445.50503091 energy(sigma->0) = -445.55572176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7208924E-05 (-0.5126904E-07)
number of electron 325.9999966 magnetization
augmentation part 9.2184395 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23834.22955067
-Hartree energ DENC = -38526.84182422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78086338
PAW double counting = 34487.17655522 -33817.59868201
entropy T*S EENTRO = -0.07605928
eigenvalues EBANDS = -2595.13335238
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58107440 eV
energy without entropy = -445.50501513 energy(sigma->0) = -445.55572131
--------------------------------------------------------------------------------------------------------
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 -89.8697 2 -89.8839 3 -89.8678 4 -89.8658 5 -90.0147
6 -90.0284 7 -89.7452 8 -90.2202 9 -89.7562 10 -90.2131
11 -90.1679 12 -89.8446 13 -89.8761 14 -89.8683 15 -89.9522
16 -90.0855 17 -90.1021 18 -89.8522 19 -90.2047 20 -89.9009
21 -90.2189 22 -89.8712 23 -89.9061 24 -89.8716 25 -89.8560
26 -90.0058 27 -90.0479 28 -89.7421 29 -90.2240 30 -89.7601
31 -90.2160 32 -89.8510 33 -89.8870 34 -89.8530 35 -89.9186
36 -90.0650 37 -90.1932 38 -89.8762 39 -90.2057 40 -89.9031
41 -90.2157 42 -90.2759 43 -76.1253 44 -76.7981 45 -76.9977
46 -76.9972 47 -76.7334 48 -76.3469 49 -76.9986 50 -77.0030
51 -76.4092 52 -76.7725 53 -76.9903 54 -76.9960 55 -76.7990
56 -76.5641 57 -76.9981 58 -76.9921 59 -40.0272 60 -40.3054
61 -40.3342 62 -39.8888 63 -40.0257 64 -40.3303 65 -40.3095
66 -39.9985 67 -39.9414 68 -40.3157 69 -40.3300 70 -39.9725
71 -40.3341 72 -40.3019 73 -37.4583 74 -68.3134 75 -80.4572
76 -79.8008 77 -80.3369 78 -79.6736 79 -77.7808 80 -79.4560
E-fermi : -0.9003 XC(G=0): -5.5333 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7945 2.00000
2 -24.3074 2.00000
3 -24.1915 2.00000
4 -23.3747 2.00000
5 -23.0914 2.00000
6 -21.9968 2.00000
7 -21.7368 2.00000
8 -21.6932 2.00000
9 -21.6090 2.00000
10 -21.2077 2.00000
11 -21.2055 2.00000
12 -21.2042 2.00000
13 -21.1999 2.00000
14 -21.0345 2.00000
15 -21.0021 2.00000
16 -20.7679 2.00000
17 -20.7079 2.00000
18 -20.6931 2.00000
19 -20.5927 2.00000
20 -20.5592 2.00000
21 -20.4463 2.00000
22 -20.0895 2.00000
23 -15.0938 2.00000
24 -12.3844 2.00000
25 -11.6971 2.00000
26 -11.3827 2.00000
27 -11.3114 2.00000
28 -10.9786 2.00000
29 -10.9038 2.00000
30 -10.7562 2.00000
31 -10.6071 2.00000
32 -10.4455 2.00000
33 -10.4251 2.00000
34 -10.3312 2.00000
35 -10.3013 2.00000
36 -10.2330 2.00000
37 -10.1335 2.00000
38 -10.0909 2.00000
39 -10.0690 2.00000
40 -10.0298 2.00000
41 -9.7046 2.00000
42 -9.6750 2.00000
43 -9.6460 2.00000
44 -9.6133 2.00000
45 -9.5078 2.00000
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48 -9.1847 2.00000
49 -9.0832 2.00000
50 -8.8600 2.00000
51 -8.8468 2.00000
52 -8.7029 2.00000
53 -8.6616 2.00000
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55 -8.3157 2.00000
56 -8.1085 2.00000
57 -7.8809 2.00000
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60 -7.7346 2.00000
61 -7.6686 2.00000
62 -7.6409 2.00000
63 -7.5162 2.00000
64 -7.3266 2.00000
65 -7.1316 2.00000
66 -7.0219 2.00000
67 -6.9959 2.00000
68 -6.9389 2.00000
69 -6.8718 2.00000
70 -6.8694 2.00000
71 -6.7681 2.00000
72 -6.7212 2.00000
73 -6.6341 2.00000
74 -6.5395 2.00000
75 -6.4095 2.00000
76 -6.3349 2.00000
77 -6.2951 2.00000
78 -6.2606 2.00000
79 -6.2091 2.00000
80 -5.9810 2.00000
81 -5.8756 2.00000
82 -5.8331 2.00000
83 -5.7422 2.00000
84 -5.7237 2.00000
85 -5.5993 2.00000
86 -5.5721 2.00000
87 -5.5513 2.00000
88 -5.4755 2.00000
89 -5.4379 2.00000
90 -5.2620 2.00000
91 -5.1824 2.00000
92 -5.1501 2.00000
93 -5.0868 2.00000
94 -5.0364 2.00000
95 -5.0232 2.00000
96 -5.0182 2.00000
97 -4.9066 2.00000
98 -4.8417 2.00000
99 -4.8022 2.00000
100 -4.7593 2.00000
101 -4.7418 2.00000
102 -4.7234 2.00000
103 -4.7100 2.00000
104 -4.6755 2.00000
105 -4.6470 2.00000
106 -4.6217 2.00000
107 -4.6030 2.00000
108 -4.5047 2.00000
109 -4.4701 2.00000
110 -4.4493 2.00000
111 -4.4239 2.00000
112 -4.3155 2.00000
113 -4.3062 2.00000
114 -4.2579 2.00000
115 -4.2273 2.00000
116 -4.1508 2.00000
117 -4.1290 2.00000
118 -4.1180 2.00000
119 -4.0587 2.00000
120 -4.0434 2.00000
121 -3.9540 2.00000
122 -3.8971 2.00000
123 -3.7989 2.00000
124 -3.7692 2.00000
125 -3.6987 2.00000
126 -3.6754 2.00000
127 -3.6321 2.00000
128 -3.6086 2.00000
129 -3.5784 2.00000
130 -3.5365 2.00000
131 -3.5127 2.00000
132 -3.4866 2.00000
133 -3.4392 2.00000
134 -3.3790 2.00000
135 -3.2587 2.00000
136 -3.2017 2.00000
137 -3.1688 2.00000
138 -2.6429 2.00000
139 -2.6292 2.00000
140 -2.5673 2.00000
141 -2.4606 2.00000
142 -2.3683 2.00000
143 -2.3506 2.00000
144 -2.3257 2.00000
145 -2.3168 2.00000
146 -2.2721 2.00000
147 -2.2476 2.00000
148 -2.2295 2.00000
149 -2.2073 2.00000
150 -2.1308 2.00000
151 -2.0574 2.00000
152 -2.0215 2.00000
153 -1.9908 2.00000
154 -1.9882 2.00000
155 -1.9738 2.00000
156 -1.8760 2.00000
157 -1.7988 2.00000
158 -1.7210 2.00000
159 -1.6241 2.00000
160 -1.4653 2.00048
161 -1.0779 2.01852
162 -0.9533 1.43122
163 -0.8991 0.98939
164 -0.6226 -0.06435
165 0.2851 -0.00000
166 0.6135 -0.00000
167 0.6215 -0.00000
168 0.6778 -0.00000
169 0.6790 -0.00000
170 0.6842 -0.00000
171 0.8678 -0.00000
172 0.8916 -0.00000
173 0.9510 -0.00000
174 0.9596 -0.00000
175 1.0331 -0.00000
176 1.1648 -0.00000
177 1.1962 -0.00000
178 1.3434 -0.00000
179 1.5665 -0.00000
180 1.5858 -0.00000
181 1.6886 -0.00000
182 1.7044 -0.00000
183 2.0433 -0.00000
184 2.0556 -0.00000
185 2.1112 -0.00000
186 2.1945 -0.00000
187 2.2499 -0.00000
188 2.2737 -0.00000
189 2.3722 -0.00000
190 2.4063 -0.00000
191 2.4433 -0.00000
192 2.4563 -0.00000
193 2.5121 -0.00000
194 2.5473 -0.00000
195 2.5929 -0.00000
196 2.7718 -0.00000
197 2.7825 -0.00000
198 2.8357 -0.00000
199 2.9719 -0.00000
200 3.0682 -0.00000
201 3.1445 -0.00000
202 3.1658 -0.00000
203 3.1714 -0.00000
204 3.1864 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7933 2.00000
2 -24.3070 2.00000
3 -24.1913 2.00000
4 -23.3748 2.00000
5 -23.0902 2.00000
6 -21.9959 2.00000
7 -21.5810 2.00000
8 -21.5772 2.00000
9 -21.5474 2.00000
10 -21.5441 2.00000
11 -21.4548 2.00000
12 -21.4137 2.00000
13 -20.8890 2.00000
14 -20.8853 2.00000
15 -20.8501 2.00000
16 -20.8458 2.00000
17 -20.6910 2.00000
18 -20.6485 2.00000
19 -20.6123 2.00000
20 -20.5676 2.00000
21 -20.5455 2.00000
22 -20.0898 2.00000
23 -15.0926 2.00000
24 -11.8580 2.00000
25 -11.8477 2.00000
26 -11.2232 2.00000
27 -11.2060 2.00000
28 -10.9757 2.00000
29 -10.9685 2.00000
30 -10.8502 2.00000
31 -10.8411 2.00000
32 -10.7078 2.00000
33 -10.6732 2.00000
34 -10.5493 2.00000
35 -10.5140 2.00000
36 -10.3317 2.00000
37 -10.3227 2.00000
38 -10.2957 2.00000
39 -10.2872 2.00000
40 -9.7502 2.00000
41 -9.7078 2.00000
42 -9.6217 2.00000
43 -9.5895 2.00000
44 -9.5672 2.00000
45 -9.4416 2.00000
46 -9.4207 2.00000
47 -9.4149 2.00000
48 -9.3189 2.00000
49 -9.2970 2.00000
50 -8.6984 2.00000
51 -8.6703 2.00000
52 -8.5668 2.00000
53 -8.4869 2.00000
54 -8.4738 2.00000
55 -8.3904 2.00000
56 -8.2445 2.00000
57 -8.0596 2.00000
58 -7.7216 2.00000
59 -7.6306 2.00000
60 -7.5638 2.00000
61 -7.5529 2.00000
62 -7.4668 2.00000
63 -7.3894 2.00000
64 -7.2883 2.00000
65 -7.0652 2.00000
66 -6.8975 2.00000
67 -6.8153 2.00000
68 -6.7838 2.00000
69 -6.6868 2.00000
70 -6.6506 2.00000
71 -6.4710 2.00000
72 -6.4230 2.00000
73 -6.3383 2.00000
74 -6.3078 2.00000
75 -6.0750 2.00000
76 -6.0246 2.00000
77 -6.0111 2.00000
78 -5.9603 2.00000
79 -5.8973 2.00000
80 -5.8209 2.00000
81 -5.7961 2.00000
82 -5.6920 2.00000
83 -5.5966 2.00000
84 -5.4912 2.00000
85 -5.4845 2.00000
86 -5.4254 2.00000
87 -5.3972 2.00000
88 -5.3958 2.00000
89 -5.3853 2.00000
90 -5.3136 2.00000
91 -5.2584 2.00000
92 -5.2351 2.00000
93 -5.1801 2.00000
94 -5.1767 2.00000
95 -5.1073 2.00000
96 -5.0300 2.00000
97 -5.0026 2.00000
98 -4.9920 2.00000
99 -4.9546 2.00000
100 -4.9176 2.00000
101 -4.9037 2.00000
102 -4.8449 2.00000
103 -4.7612 2.00000
104 -4.7255 2.00000
105 -4.6682 2.00000
106 -4.6192 2.00000
107 -4.5696 2.00000
108 -4.5460 2.00000
109 -4.5259 2.00000
110 -4.4947 2.00000
111 -4.4506 2.00000
112 -4.3683 2.00000
113 -4.3443 2.00000
114 -4.3243 2.00000
115 -4.2645 2.00000
116 -4.2240 2.00000
117 -4.2151 2.00000
118 -4.1889 2.00000
119 -4.1103 2.00000
120 -4.0335 2.00000
121 -4.0008 2.00000
122 -3.9520 2.00000
123 -3.9303 2.00000
124 -3.9018 2.00000
125 -3.8305 2.00000
126 -3.8228 2.00000
127 -3.7883 2.00000
128 -3.7352 2.00000
129 -3.6566 2.00000
130 -3.6352 2.00000
131 -3.6052 2.00000
132 -3.3978 2.00000
133 -3.3680 2.00000
134 -3.3591 2.00000
135 -3.3369 2.00000
136 -3.2699 2.00000
137 -3.2539 2.00000
138 -3.2085 2.00000
139 -3.1121 2.00000
140 -3.0730 2.00000
141 -3.0634 2.00000
142 -3.0169 2.00000
143 -2.9199 2.00000
144 -2.9025 2.00000
145 -2.6086 2.00000
146 -2.5445 2.00000
147 -2.3599 2.00000
148 -2.3538 2.00000
149 -2.2452 2.00000
150 -2.2305 2.00000
151 -2.1782 2.00000
152 -2.1615 2.00000
153 -2.0716 2.00000
154 -2.0544 2.00000
155 -2.0365 2.00000
156 -1.9928 2.00000
157 -1.9406 2.00000
158 -1.8842 2.00000
159 -1.8668 2.00000
160 -1.8295 2.00000
161 -1.7725 2.00000
162 -1.6884 2.00000
163 -1.6606 2.00000
164 -0.9030 1.02267
165 0.3604 -0.00000
166 0.3785 -0.00000
167 0.8240 -0.00000
168 0.8361 -0.00000
169 1.4900 -0.00000
170 1.5490 -0.00000
171 1.6013 -0.00000
172 1.6104 -0.00000
173 1.6208 -0.00000
174 1.6446 -0.00000
175 1.7630 -0.00000
176 1.7717 -0.00000
177 1.9547 -0.00000
178 1.9734 -0.00000
179 2.1745 -0.00000
180 2.2063 -0.00000
181 2.2234 -0.00000
182 2.2351 -0.00000
183 2.3417 -0.00000
184 2.3486 -0.00000
185 2.3580 -0.00000
186 2.3822 -0.00000
187 2.3913 -0.00000
188 2.4002 -0.00000
189 2.5678 -0.00000
190 2.5889 -0.00000
191 2.6128 -0.00000
192 2.6447 -0.00000
193 2.7871 -0.00000
194 2.8193 -0.00000
195 3.2917 -0.00000
196 3.3023 -0.00000
197 3.3910 -0.00000
198 3.4134 -0.00000
199 3.4697 -0.00000
200 3.4809 -0.00000
201 3.5150 -0.00000
202 3.5234 -0.00000
203 3.5971 -0.00000
204 3.6594 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7940 2.00000
2 -24.3071 2.00000
3 -24.1910 2.00000
4 -23.3743 2.00000
5 -23.0909 2.00000
6 -21.9963 2.00000
7 -21.7205 2.00000
8 -21.7104 2.00000
9 -21.6087 2.00000
10 -21.2070 2.00000
11 -21.2058 2.00000
12 -21.2041 2.00000
13 -21.2001 2.00000
14 -21.0344 2.00000
15 -21.0020 2.00000
16 -20.7444 2.00000
17 -20.7297 2.00000
18 -20.6975 2.00000
19 -20.5862 2.00000
20 -20.5588 2.00000
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22 -20.0898 2.00000
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25 -12.1000 2.00000
26 -11.4951 2.00000
27 -11.4324 2.00000
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31 -10.3697 2.00000
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102 -4.7741 2.00000
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105 -4.5904 2.00000
106 -4.5882 2.00000
107 -4.5761 2.00000
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110 -4.4212 2.00000
111 -4.3858 2.00000
112 -4.3307 2.00000
113 -4.3106 2.00000
114 -4.2728 2.00000
115 -4.2306 2.00000
116 -4.1775 2.00000
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118 -4.0082 2.00000
119 -3.9694 2.00000
120 -3.9388 2.00000
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122 -3.7320 2.00000
123 -3.6555 2.00000
124 -3.6490 2.00000
125 -3.6233 2.00000
126 -3.5750 2.00000
127 -3.5100 2.00000
128 -3.4731 2.00000
129 -3.4564 2.00000
130 -3.4438 2.00000
131 -3.4307 2.00000
132 -3.3854 2.00000
133 -3.3568 2.00000
134 -3.2964 2.00000
135 -3.1577 2.00000
136 -3.1490 2.00000
137 -2.9971 2.00000
138 -2.9619 2.00000
139 -2.8453 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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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 30043.71560-35785.43630 29575.88443 83.71343 71.13483 57.10938
Hartree 34444.89193-29416.20200 33498.10528 24.04352 64.86294 41.23122
E(xc) -1327.91288 -1329.47321 -1327.27225 0.30697 -0.11340 -0.14196
Local -68747.29396 60934.03232-67294.05821 -106.07214 -140.41584 -103.05513
n-local 890.15029 906.16599 907.80863 -0.87895 0.96905 3.82084
augment -22.71259 -20.28860 -24.18674 -0.33272 -0.15749 0.76522
Kinetic 4564.50203 4546.75861 4502.38184 -2.49503 2.93338 -0.06601
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.1029405 -19.8865244 -16.7803553 -1.7149369 -0.7865367 -0.3364386
in kB -7.6959876 -15.1487030 -12.7825564 -1.3063655 -0.5991500 -0.2562845
external PRESSURE = -11.8757490 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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length of vectors
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0.413E+02 -.871E+02 0.318E+02 -.465E+02 0.881E+02 -.363E+02 0.518E+01 -.107E+01 0.451E+01 0.207E-04 -.187E-03 0.144E-04
-.412E+02 0.110E+03 -.311E+02 0.465E+02 -.111E+03 0.358E+02 -.528E+01 0.805E+00 -.468E+01 -.143E-04 0.130E-03 -.373E-04
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.863E+00 0.470E+01 -.158E-04 0.595E-05 0.142E-04
0.403E+02 -.848E+02 -.281E+02 -.453E+02 0.859E+02 0.324E+02 0.502E+01 -.105E+01 -.438E+01 0.115E-04 -.177E-03 -.102E-04
0.187E+02 -.105E+03 0.262E+02 -.201E+02 0.110E+03 -.337E+02 0.139E+01 -.501E+01 0.665E+01 -.633E-04 -.197E-03 0.663E-05
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.874E+00 -.470E+01 -.141E-04 0.119E-04 0.184E-04
-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.348E+02 -.529E+01 0.900E+00 0.464E+01 -.125E-04 0.130E-03 0.986E-05
-.299E+02 -.120E+03 0.246E+02 0.349E+02 0.126E+03 -.250E+02 -.495E+01 -.615E+01 0.378E+00 -.405E-04 -.254E-03 0.552E-05
0.368E+02 -.827E+02 0.314E+02 -.419E+02 0.836E+02 -.359E+02 0.511E+01 -.898E+00 0.448E+01 0.246E-04 -.184E-03 0.250E-04
-.414E+02 0.110E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.528E+01 0.829E+00 -.469E+01 -.200E-04 0.124E-03 -.425E-04
-.416E+02 0.111E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.876E+00 0.470E+01 -.170E-04 0.557E-05 0.111E-04
0.344E+02 -.846E+02 -.335E+02 -.394E+02 0.856E+02 0.381E+02 0.499E+01 -.985E+00 -.453E+01 0.169E-04 -.185E-03 -.173E-04
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.531E+01 0.853E+00 -.470E+01 -.683E-05 0.736E-05 0.230E-04
-.413E+02 0.110E+03 0.304E+02 0.466E+02 -.111E+03 -.351E+02 -.528E+01 0.848E+00 0.466E+01 -.162E-04 0.130E-03 0.851E-05
-.862E+00 -.595E+02 0.637E+01 0.109E+01 0.535E+02 -.689E+01 -.335E+00 0.641E+01 0.845E+00 -.142E-04 0.311E-03 0.238E-05
0.486E+02 -.569E+03 -.832E+02 -.545E+02 0.581E+03 0.850E+02 0.590E+01 -.119E+02 -.195E+01 0.133E-04 -.731E-03 -.113E-03
-.203E+03 -.810E+03 -.675E+02 0.246E+03 0.825E+03 0.593E+02 -.443E+02 -.153E+02 0.832E+01 0.613E-03 -.828E-03 0.152E-03
0.111E+03 -.825E+03 0.342E+03 -.127E+03 0.837E+03 -.382E+03 0.167E+02 -.121E+02 0.403E+02 -.272E-03 -.109E-02 0.965E-05
0.438E+02 -.801E+03 -.327E+03 -.566E+02 0.817E+03 0.370E+03 0.130E+02 -.162E+02 -.427E+02 0.278E-03 -.104E-02 0.312E-03
0.180E+03 -.749E+03 -.212E+02 -.204E+03 0.758E+03 0.301E+02 0.244E+02 -.869E+01 -.922E+01 -.704E-03 -.113E-02 -.192E-03
0.183E+02 -.833E+03 -.335E+02 -.207E+02 0.878E+03 0.395E+02 0.248E+01 -.451E+02 -.617E+01 -.881E-04 0.882E-03 0.446E-04
-.230E+03 -.757E+03 0.246E+03 0.260E+03 0.765E+03 -.255E+03 -.302E+02 -.795E+01 0.928E+01 -.141E-03 -.133E-02 -.675E-03
-----------------------------------------------------------------------------------------------
-.791E+02 0.618E+02 0.409E+02 0.000E+00 -.205E-11 -.341E-12 0.792E+02 -.618E+02 -.408E+02 -.479E-03 -.157E-01 -.214E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50848 7.79553 0.67846 0.000776 -0.000987 0.003057
6.51279 9.75722 4.81682 0.001359 -0.002165 -0.015517
0.76054 7.78844 2.08692 0.000944 -0.002698 0.000945
0.76055 9.71432 3.44086 -0.002185 -0.007235 0.022513
6.58564 13.74223 4.75222 -0.077939 -0.160487 -0.020533
0.79017 13.61889 3.31163 0.093166 0.030566 0.070845
6.49328 11.62519 0.71995 0.055366 -0.038030 -0.010336
6.48028 5.82146 4.79254 0.001583 -0.001189 -0.007189
0.76111 11.61668 2.08447 0.015447 -0.010742 0.027212
0.73098 5.80222 3.39944 0.003093 -0.000095 0.006019
2.67483 16.78286 5.60523 0.039546 -0.585743 0.218702
6.51229 7.80296 6.12275 0.000689 -0.002276 0.002739
6.50889 9.73856 10.17785 0.011874 -0.021953 -0.017298
0.76266 7.83308 7.52657 0.002029 -0.011085 -0.004480
0.76884 9.81949 8.81052 -0.003410 0.010010 0.025157
6.52215 13.60643 10.30066 0.080184 -0.003855 0.008729
0.78389 13.74489 8.91038 0.006985 -0.042640 -0.066509
6.52052 11.76051 6.07124 0.005656 -0.013621 0.010802
6.48034 5.80269 10.21524 0.000764 0.000722 -0.005530
0.77089 11.79675 7.48230 0.007634 0.160817 0.085040
0.73415 5.83174 8.83108 -0.001975 -0.003771 0.006099
2.67693 7.79581 0.67987 0.000885 -0.001552 0.001292
2.68102 9.74636 4.80557 -0.000110 0.078987 0.003083
4.59311 7.80110 2.08644 0.002503 -0.008336 0.001381
4.60149 9.72542 3.44637 -0.001364 -0.034646 0.024187
2.69932 13.72283 4.71741 0.133969 0.129533 0.066078
4.65314 13.69282 3.36808 -0.053329 0.006032 0.030761
2.70844 11.62338 0.74180 -0.029271 -0.029128 -0.011614
2.64625 5.81335 4.79070 0.001125 0.007514 -0.010229
4.61321 11.66657 2.15105 0.009256 -0.057908 -0.070618
4.56401 5.81332 3.40197 -0.001736 0.002530 -0.001122
2.67355 7.79558 6.12036 0.006448 0.018905 -0.002244
2.68939 9.74237 10.18508 -0.012460 -0.002434 -0.015415
4.59218 7.81450 7.51586 0.000874 0.001193 0.005065
4.59846 9.79216 8.80153 0.002319 -0.006674 0.014767
2.70372 13.60121 10.32310 -0.062420 -0.024470 -0.001258
4.60255 13.68992 8.90185 -0.029007 0.086426 -0.100914
2.69261 11.74389 6.08212 -0.024980 0.211667 -0.046658
2.64982 5.80284 10.21678 0.002025 0.002081 -0.005749
4.60847 11.77231 7.49133 -0.013626 -0.035496 0.005930
4.56441 5.82154 8.82851 0.001413 -0.000053 0.005257
4.57416 16.74820 8.07740 -0.248644 0.087409 0.012442
2.71249 15.09047 5.59654 -0.013427 -0.098539 0.013444
0.86463 14.92703 2.26882 0.002939 0.033522 -0.041630
2.56411 4.50910 5.85734 -0.000093 0.007637 0.001412
0.64593 4.49167 2.34020 0.000586 0.002555 0.001101
2.78450 14.92385 0.50336 0.047945 0.013653 0.034605
0.87062 15.28932 8.44113 0.208280 -0.644415 0.882523
2.56360 4.49791 0.44509 -0.000534 0.001718 -0.000797
0.64901 4.55014 7.73767 -0.000866 0.001244 0.000878
6.64519 14.98738 5.81304 0.097517 0.042868 0.063618
4.71208 14.97442 2.29254 0.058191 0.004053 -0.051595
6.39387 4.51970 5.86183 -0.000025 -0.003098 -0.000328
4.48106 4.50483 2.33995 -0.000680 0.003043 0.000740
6.60294 14.94009 0.47198 -0.018648 0.004474 0.042823
4.56707 15.08881 8.05618 0.105453 0.248025 0.107594
6.39556 4.49782 0.44359 0.000128 0.003149 -0.003398
4.47887 4.53405 7.74208 0.000228 -0.001712 0.001052
0.10008 15.04534 1.62351 -0.040684 0.011602 -0.041898
7.15365 4.43792 6.51456 0.004079 -0.004546 0.002432
1.40469 4.40265 1.68876 0.002501 -0.004931 -0.003190
2.01753 15.04189 1.15410 0.005603 0.011817 -0.001218
0.70461 15.83659 7.66398 -0.030456 0.570637 -0.923693
7.15413 4.40695 1.09525 0.002272 -0.005373 0.001246
1.41177 4.45451 7.09014 0.002440 -0.004598 -0.003357
7.27844 15.73948 5.74024 -0.012656 0.137295 -0.030680
3.94628 15.06869 1.63974 -0.035338 0.014785 0.029347
3.32285 4.42444 6.51045 0.005949 -0.002252 0.002152
5.23922 4.41379 1.68793 0.002955 -0.002748 -0.001734
5.85025 15.04816 1.13816 -0.041189 0.049919 0.023272
3.32238 4.41009 1.09669 0.002905 -0.004785 0.003477
5.24014 4.44590 7.09168 0.003538 -0.007014 -0.003030
3.38455 19.01336 7.04090 -0.106035 0.411910 0.320784
3.38612 17.40797 7.05863 -0.017903 0.197637 -0.147993
6.08561 17.21278 7.80376 -0.484727 -0.109095 0.048726
2.07641 17.19897 4.15894 0.193525 0.292408 0.215246
4.17390 17.23109 9.54982 0.250946 -0.189092 0.074317
1.03139 16.84482 6.29638 0.640412 -0.100867 -0.349237
3.33441 19.99391 7.16536 0.048988 -0.204221 -0.148716
4.34063 17.11304 5.11420 -0.809571 -0.401789 -0.363186
-----------------------------------------------------------------------------------
total drift: 0.055577 0.028689 0.081493
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.5810744035 eV
energy without entropy= -445.5050151264 energy(sigma->0) = -445.55572131
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.723 0.929 0.061 1.714
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.719
5 0.705 0.923 0.172 1.800
6 0.712 0.923 0.154 1.789
7 0.727 0.940 0.060 1.727
8 0.707 0.915 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.149 1.771
11 0.592 0.868 0.435 1.894
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.057 1.704
15 0.723 0.918 0.060 1.701
16 0.716 0.915 0.153 1.785
17 0.706 0.906 0.182 1.794
18 0.727 0.919 0.055 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.910 0.054 1.690
21 0.706 0.914 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.724 0.924 0.057 1.706
25 0.723 0.935 0.063 1.721
26 0.704 0.914 0.179 1.797
27 0.714 0.912 0.153 1.779
28 0.727 0.939 0.059 1.725
29 0.706 0.914 0.148 1.769
30 0.728 0.935 0.059 1.722
31 0.706 0.915 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.715 0.916 0.155 1.786
37 0.706 0.911 0.173 1.790
38 0.726 0.914 0.055 1.696
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.625 0.940 0.473 2.038
43 1.238 2.959 0.005 4.202
44 1.247 2.939 0.009 4.196
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 1.238 2.974 0.008 4.220
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.946 0.010 4.200
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 2.936 0.009 4.193
56 1.238 2.963 0.005 4.206
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 0.145 0.007 0.000 0.152
64 0.139 0.006 0.000 0.145
65 0.139 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 0.136 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 0.129 0.007 0.000 0.137
74 1.016 2.056 0.006 3.079
75 1.475 3.743 0.006 5.223
76 1.474 3.747 0.005 5.227
77 1.475 3.746 0.006 5.227
78 1.471 3.732 0.003 5.206
79 1.471 3.739 0.006 5.217
80 1.482 3.691 0.004 5.177
--------------------------------------------------
tot 61.80 110.28 5.00 177.09
total amount of memory used by VASP MPI-rank0 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. 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): 821.850
User time (sec): 819.594
System time (sec): 2.256
Elapsed time (sec): 822.082
Maximum memory used (kb): 1604236.
Average memory used (kb): N/A
Minor page faults: 179316
Major page faults: 0
Voluntary context switches: 10077