iterations/neb0_image07_iter27_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 14:13:08
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 0.445- 12 2.35 25 2.35 4 2.36 18 2.36
3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.35 2 2.36 23 2.36
5 0.858 0.542 0.438- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.103 0.538 0.306- 44 1.68 9 2.35 5 2.36 26 2.37
7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 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 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.339 0.660 0.520- 76 1.61 43 1.62 78 1.70 74 1.72 80 1.99
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.36
17 0.101 0.542 0.823- 48 1.61 16 2.36 36 2.37 20 2.41
18 0.851 0.464 0.561- 2 2.36 5 2.38 20 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.691- 18 2.38 38 2.38 15 2.38 17 2.41
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 0.444- 25 2.35 32 2.35 4 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.542 0.435- 43 1.65 27 2.36 6 2.37 38 2.40
27 0.607 0.540 0.310- 52 1.68 26 2.36 30 2.37 5 2.37
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 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 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.351 0.537 0.952- 47 1.68 28 2.34 37 2.36 17 2.37
37 0.599 0.540 0.823- 56 1.66 36 2.36 16 2.36 40 2.38
38 0.351 0.464 0.562- 23 2.38 20 2.38 40 2.38 26 2.40
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.692- 35 2.37 37 2.38 38 2.38 18 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.600 0.660 0.744- 75 1.59 77 1.59 56 1.63 74 1.71
43 0.358 0.597 0.516- 11 1.62 26 1.65
44 0.112 0.590 0.210- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.046- 62 1.01 36 1.68
48 0.123 0.603 0.777- 63 0.98 17 1.61
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.00 21 1.69
51 0.862 0.592 0.534- 66 0.99 5 1.65
52 0.614 0.591 0.212- 67 1.01 27 1.68
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 1.68
56 0.596 0.596 0.744- 42 1.63 37 1.66
57 0.834 0.177 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 0.933 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 0.076 0.625 0.710- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.00
66 0.948 0.621 0.527- 51 0.99
67 0.514 0.595 0.151- 52 1.01
68 0.433 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 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.439 0.751 0.652- 79 0.95
74 0.450 0.686 0.644- 42 1.71 11 1.72
75 0.795 0.679 0.720- 42 1.59
76 0.291 0.677 0.382- 11 1.61
77 0.547 0.680 0.878- 42 1.59
78 0.133 0.667 0.575- 11 1.70
79 0.435 0.788 0.661- 73 0.95
80 0.571 0.692 0.488- 11 1.99
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)
0.849089180 0.307655500 0.062701100
0.849641330 0.385230390 0.444508130
0.099006170 0.307383890 0.192658980
0.098977660 0.383476490 0.317533760
0.857972200 0.541946270 0.437732340
0.103419930 0.537671330 0.306482070
0.847710420 0.458910590 0.066153020
0.845456370 0.229739530 0.442170180
0.099382650 0.458614870 0.192321880
0.095254360 0.228993670 0.313794890
0.338858850 0.660216920 0.520320390
0.849578300 0.307982950 0.564854020
0.849400100 0.384359740 0.939249030
0.099290060 0.308981170 0.694361150
0.100059370 0.387349440 0.812922920
0.850681620 0.537127820 0.949786540
0.100912320 0.542432910 0.823203150
0.850884140 0.464239440 0.560753490
0.845482540 0.228995030 0.942615420
0.100190680 0.465728890 0.691321690
0.095604080 0.230081360 0.814889880
0.349111000 0.307642230 0.062799080
0.349693840 0.384953140 0.443589380
0.599168180 0.307825100 0.192651050
0.600252420 0.383788750 0.318027600
0.353852540 0.541733330 0.434709260
0.606685680 0.540036610 0.310484660
0.352745710 0.458881810 0.067915370
0.345238840 0.229474840 0.442003250
0.601727240 0.460136170 0.197180920
0.595401740 0.229373180 0.313910240
0.348806370 0.307747650 0.564676930
0.350488780 0.384485970 0.939846200
0.599137270 0.308394090 0.693550880
0.599909970 0.386469560 0.812102080
0.350876600 0.536883560 0.951707320
0.599458260 0.539796800 0.823394510
0.350816680 0.463965660 0.561712120
0.345572150 0.228989760 0.942742100
0.601181720 0.464705960 0.691711140
0.595468380 0.229716840 0.814711700
0.599971230 0.660287520 0.744326090
0.358401910 0.596732230 0.515594520
0.112328010 0.589602100 0.210016870
0.334478990 0.178012700 0.540631780
0.084155360 0.177247400 0.215966440
0.363712060 0.589149300 0.046471810
0.123000290 0.602540300 0.776790370
0.334347780 0.177421720 0.041060530
0.084525660 0.179396270 0.714115070
0.862363550 0.592421250 0.534149750
0.614428940 0.591088360 0.211786130
0.834248030 0.178367530 0.541021550
0.584575100 0.177683150 0.215909510
0.861757870 0.589797740 0.043778410
0.596055920 0.595813490 0.743952150
0.834443890 0.177432130 0.040931960
0.584350510 0.178846660 0.714487660
0.012694570 0.593798620 0.149934660
0.933406020 0.175158590 0.601229620
0.183142600 0.173763320 0.155844020
0.263283580 0.593756670 0.105940260
0.075545560 0.624710870 0.710111880
0.933392860 0.173910560 0.101100650
0.184009350 0.175725390 0.654314430
0.947850010 0.621402100 0.526798070
0.514482050 0.594518750 0.151391450
0.433499110 0.174681800 0.600876130
0.683501880 0.174133130 0.155745010
0.763372990 0.594017550 0.104602600
0.433352030 0.173999670 0.101199500
0.683661700 0.175438710 0.654444640
0.439389010 0.750992080 0.652020230
0.450125370 0.685923160 0.643934120
0.794750720 0.678945630 0.720179660
0.291475410 0.677477260 0.381595010
0.547012980 0.680381270 0.878198810
0.132757720 0.667064010 0.574819670
0.434724820 0.788376230 0.661244510
0.571021600 0.692299890 0.487975970
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)
0.84908918 0.30765550 0.06270110
0.84964133 0.38523039 0.44450813
0.09900617 0.30738389 0.19265898
0.09897766 0.38347649 0.31753376
0.85797220 0.54194627 0.43773234
0.10341993 0.53767133 0.30648207
0.84771042 0.45891059 0.06615302
0.84545637 0.22973953 0.44217018
0.09938265 0.45861487 0.19232188
0.09525436 0.22899367 0.31379489
0.33885885 0.66021692 0.52032039
0.84957830 0.30798295 0.56485402
0.84940010 0.38435974 0.93924903
0.09929006 0.30898117 0.69436115
0.10005937 0.38734944 0.81292292
0.85068162 0.53712782 0.94978654
0.10091232 0.54243291 0.82320315
0.85088414 0.46423944 0.56075349
0.84548254 0.22899503 0.94261542
0.10019068 0.46572889 0.69132169
0.09560408 0.23008136 0.81488988
0.34911100 0.30764223 0.06279908
0.34969384 0.38495314 0.44358938
0.59916818 0.30782510 0.19265105
0.60025242 0.38378875 0.31802760
0.35385254 0.54173333 0.43470926
0.60668568 0.54003661 0.31048466
0.35274571 0.45888181 0.06791537
0.34523884 0.22947484 0.44200325
0.60172724 0.46013617 0.19718092
0.59540174 0.22937318 0.31391024
0.34880637 0.30774765 0.56467693
0.35048878 0.38448597 0.93984620
0.59913727 0.30839409 0.69355088
0.59990997 0.38646956 0.81210208
0.35087660 0.53688356 0.95170732
0.59945826 0.53979680 0.82339451
0.35081668 0.46396566 0.56171212
0.34557215 0.22898976 0.94274210
0.60118172 0.46470596 0.69171114
0.59546838 0.22971684 0.81471170
0.59997123 0.66028752 0.74432609
0.35840191 0.59673223 0.51559452
0.11232801 0.58960210 0.21001687
0.33447899 0.17801270 0.54063178
0.08415536 0.17724740 0.21596644
0.36371206 0.58914930 0.04647181
0.12300029 0.60254030 0.77679037
0.33434778 0.17742172 0.04106053
0.08452566 0.17939627 0.71411507
0.86236355 0.59242125 0.53414975
0.61442894 0.59108836 0.21178613
0.83424803 0.17836753 0.54102155
0.58457510 0.17768315 0.21590951
0.86175787 0.58979774 0.04377841
0.59605592 0.59581349 0.74395215
0.83444389 0.17743213 0.04093196
0.58435051 0.17884666 0.71448766
0.01269457 0.59379862 0.14993466
0.93340602 0.17515859 0.60122962
0.18314260 0.17376332 0.15584402
0.26328358 0.59375667 0.10594026
0.07554556 0.62471087 0.71011188
0.93339286 0.17391056 0.10110065
0.18400935 0.17572539 0.65431443
0.94785001 0.62140210 0.52679807
0.51448205 0.59451875 0.15139145
0.43349911 0.17468180 0.60087613
0.68350188 0.17413313 0.15574501
0.76337299 0.59401755 0.10460260
0.43335203 0.17399967 0.10119950
0.68366170 0.17543871 0.65444464
0.43938901 0.75099208 0.65202023
0.45012537 0.68592316 0.64393412
0.79475072 0.67894563 0.72017966
0.29147541 0.67747726 0.38159501
0.54701298 0.68038127 0.87819881
0.13275772 0.66706401 0.57481967
0.43472482 0.78837623 0.66124451
0.57102160 0.69229989 0.48797597
position of ions in cartesian coordinates (Angst):
6.50665530 7.79174472 0.67950812
6.51088648 9.75642190 4.81725018
0.75869418 7.78486587 2.08789546
0.75847571 9.71200228 3.44119592
6.57472677 13.72543962 4.74381918
0.79251727 13.61717164 3.32142588
6.49608972 11.62246138 0.71691748
6.47881671 5.81842928 4.79191320
0.76157919 11.61497192 2.08424222
0.72994369 5.79953949 3.40067681
2.59670925 16.72078576 5.63884735
6.51040347 7.80003779 6.12146988
6.50903791 9.73437165 10.17888594
0.76086966 7.82531891 7.52497232
0.76676496 9.81008939 8.80985704
6.51885832 13.60340659 10.29308368
0.77330120 13.73776437 8.92126657
6.52041025 11.75742091 6.07703137
6.47901725 5.79957393 10.21536839
0.76777120 11.79514301 7.49203290
0.73262363 5.82708654 8.83117350
2.67527250 7.79140865 0.68056996
2.67973887 9.74940021 4.80729344
4.59148568 7.79604005 2.08780952
4.59979432 9.71991064 3.44654779
2.71160740 13.72004666 4.71105728
4.64909303 13.67707519 3.36480299
2.70312565 11.62173250 0.73601652
2.64559975 5.81172569 4.79010414
4.61109601 11.65350067 2.13690090
4.56262307 5.80915103 3.40192689
2.67293809 7.79407853 6.11955071
2.68583057 9.73756857 10.18535763
4.59124881 7.81045040 7.51619121
4.59717009 9.78780537 8.80096139
2.68880247 13.59722042 10.31389967
4.59370859 13.67100172 8.92334039
2.68834330 11.75048710 6.08742029
2.64815394 5.79944046 10.21674125
4.60691564 11.76923608 7.49625347
4.56313374 5.81785463 8.82924252
4.59763953 16.72257379 8.06645536
2.74646968 15.11295980 5.58763187
0.86078077 14.93238071 2.27600742
2.56314595 4.50838524 5.85896716
0.64489094 4.48900310 2.34048446
2.78716189 14.92091300 0.50362709
0.94256352 15.26005615 8.41827921
2.56214047 4.49341797 0.44498364
0.64772859 4.54342581 7.73905068
6.60837812 15.00377906 5.78871972
4.70843041 14.97002202 2.29518136
6.39292608 4.51737174 5.86319120
4.47965745 4.50003899 2.33986750
6.60373673 14.93733552 0.47443801
4.56763612 15.08969161 8.06240288
6.39442697 4.49368161 0.44359029
4.47793639 4.52950628 7.74308854
0.09727976 15.03866261 1.62488089
7.15278367 4.43610148 6.51568171
1.40344006 4.40076459 1.68892216
2.01756840 15.03760018 1.14810214
0.57891318 15.82155244 7.69566707
7.15268283 4.40449362 1.09565403
1.41008205 4.45045637 7.09097560
7.26346941 15.73775387 5.70904765
3.94252740 15.05690077 1.64066851
3.32194703 4.42402620 6.51185085
5.23774326 4.41013048 1.68784917
5.84980356 15.04420727 1.13360557
3.32081994 4.40675044 1.09672529
5.23896797 4.44319586 7.09238672
3.36708192 19.01977562 7.06611276
3.44935572 17.37182713 6.97848148
6.09025424 17.19511281 7.80477422
2.23360521 17.15792458 4.13544434
4.19181517 17.23147212 9.51726884
1.01733568 16.89419653 6.22947022
3.33133977 19.96657408 7.16607868
4.37579562 17.53332547 5.28832246
--------------------------------------------------------------------------------------------------------
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 810209. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9194. 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 2349
Maximum index for augmentation-charges 4209 (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) : 0.2102925E+04 (-0.1160416E+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 = 23627.97086699
-Hartree energ DENC = -37802.74944650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16701841
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01778770
eigenvalues EBANDS = -532.56890597
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.92467352 eV
energy without entropy = 2102.90688582 energy(sigma->0) = 2102.91874429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2240989E+04 (-0.2151033E+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 = 23627.97086699
-Hartree energ DENC = -37802.74944650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16701841
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00686082
eigenvalues EBANDS = -2773.54728067
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.06462806 eV
energy without entropy = -138.07148888 energy(sigma->0) = -138.06691500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3265499E+03 (-0.3217840E+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 = 23627.97086699
-Hartree energ DENC = -37802.74944650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16701841
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03040843
eigenvalues EBANDS = -3100.05993436
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.61455100 eV
energy without entropy = -464.58414257 energy(sigma->0) = -464.60441486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1277083E+02 (-0.1272332E+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 = 23627.97086699
-Hartree energ DENC = -37802.74944650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16701841
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03079132
eigenvalues EBANDS = -3112.83038021
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.38537975 eV
energy without entropy = -477.35458842 energy(sigma->0) = -477.37511597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4811629E+00 (-0.4808825E+00)
number of electron 325.9999863 magnetization
augmentation part 12.2499843 magnetization
Broyden mixing:
rms(total) = 0.42995E+01 rms(broyden)= 0.42962E+01
rms(prec ) = 0.44934E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.97086699
-Hartree energ DENC = -37802.74944650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16701841
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03083007
eigenvalues EBANDS = -3113.31150436
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.86654264 eV
energy without entropy = -477.83571257 energy(sigma->0) = -477.85626595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2961779E+02 (-0.1474674E+02)
number of electron 325.9999883 magnetization
augmentation part 9.3805450 magnetization
Broyden mixing:
rms(total) = 0.27266E+01 rms(broyden)= 0.27241E+01
rms(prec ) = 0.27779E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8980
0.8980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.97086699
-Hartree energ DENC = -38211.18940712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.67928590
PAW double counting = 19919.03003233 -19250.18295891
entropy T*S EENTRO = 0.04602484
eigenvalues EBANDS = -2695.48447325
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.24875501 eV
energy without entropy = -448.29477985 energy(sigma->0) = -448.26409662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2602597E+01 (-0.2430904E+01)
number of electron 325.9999886 magnetization
augmentation part 8.9093212 magnetization
Broyden mixing:
rms(total) = 0.12395E+01 rms(broyden)= 0.12392E+01
rms(prec ) = 0.12671E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0892
1.0892 1.0892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.97086699
-Hartree energ DENC = -38253.45170161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.40878602
PAW double counting = 26890.01751333 -26220.96968234
entropy T*S EENTRO = -0.03220273
eigenvalues EBANDS = -2654.47161196
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64615810 eV
energy without entropy = -445.61395537 energy(sigma->0) = -445.63542386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.2740609E+00 (-0.5609384E+00)
number of electron 325.9999881 magnetization
augmentation part 9.3992578 magnetization
Broyden mixing:
rms(total) = 0.77011E+00 rms(broyden)= 0.76749E+00
rms(prec ) = 0.84789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1967
1.8365 0.8768 0.8768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.97086699
-Hartree energ DENC = -38261.22463027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.24852329
PAW double counting = 30866.08896750 -30196.49085709
entropy T*S EENTRO = -0.04664646
eigenvalues EBANDS = -2648.80019533
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37209716 eV
energy without entropy = -445.32545070 energy(sigma->0) = -445.35654834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.1822940E+01 (-0.3278910E+01)
number of electron 325.9999887 magnetization
augmentation part 9.0315079 magnetization
Broyden mixing:
rms(total) = 0.74311E+00 rms(broyden)= 0.73916E+00
rms(prec ) = 0.81484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1084
2.1779 0.9056 0.9056 0.4446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.97086699
-Hartree energ DENC = -38300.58191098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.23919676
PAW double counting = 33608.28938598 -32939.18645591
entropy T*S EENTRO = 0.01420347
eigenvalues EBANDS = -2614.82219757
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.19503705 eV
energy without entropy = -447.20924052 energy(sigma->0) = -447.19977154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.9480752E+00 (-0.1287074E+00)
number of electron 325.9999887 magnetization
augmentation part 9.0070140 magnetization
Broyden mixing:
rms(total) = 0.61471E+00 rms(broyden)= 0.61451E+00
rms(prec ) = 0.68495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1599
2.2927 1.0820 1.0820 0.6714 0.6714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.97086699
-Hartree energ DENC = -38312.75949693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33602562
PAW double counting = 34644.84716810 -33975.67236639
entropy T*S EENTRO = 0.00374460
eigenvalues EBANDS = -2602.85477805
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.24696185 eV
energy without entropy = -446.25070644 energy(sigma->0) = -446.24821005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) : 0.1128401E+01 (-0.1888371E+00)
number of electron 325.9999885 magnetization
augmentation part 9.1507478 magnetization
Broyden mixing:
rms(total) = 0.17086E+00 rms(broyden)= 0.17002E+00
rms(prec ) = 0.19489E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0939
2.4121 1.0850 1.0850 0.7174 0.7174 0.5465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.97086699
-Hartree energ DENC = -38313.18535628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23486493
PAW double counting = 34568.47440335 -33898.93641351
entropy T*S EENTRO = -0.02124641
eigenvalues EBANDS = -2601.53755457
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.11856129 eV
energy without entropy = -445.09731488 energy(sigma->0) = -445.11147916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1627537E-01 (-0.3760482E-01)
number of electron 325.9999884 magnetization
augmentation part 9.2157973 magnetization
Broyden mixing:
rms(total) = 0.82872E-01 rms(broyden)= 0.81535E-01
rms(prec ) = 0.86556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1140
2.3961 1.4203 0.8800 0.8060 0.8060 0.7450 0.7450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.97086699
-Hartree energ DENC = -38316.81056283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48412120
PAW double counting = 34697.83316949 -34028.28733919
entropy T*S EENTRO = -0.03766078
eigenvalues EBANDS = -2598.16930575
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.13483666 eV
energy without entropy = -445.09717588 energy(sigma->0) = -445.12228307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.3005476E-01 (-0.4227572E-02)
number of electron 325.9999883 magnetization
augmentation part 9.2849260 magnetization
Broyden mixing:
rms(total) = 0.21298E+00 rms(broyden)= 0.21177E+00
rms(prec ) = 0.23683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1453
2.5460 1.5551 0.9021 0.9021 0.9689 0.9689 0.6599 0.6599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.97086699
-Hartree energ DENC = -38318.46772831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58338567
PAW double counting = 34713.81786634 -34044.25334962
entropy T*S EENTRO = -0.06778354
eigenvalues EBANDS = -2596.63002315
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16489142 eV
energy without entropy = -445.09710788 energy(sigma->0) = -445.14229691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2552
total energy-change (2. order) :-0.7897531E-01 (-0.5867489E-01)
number of electron 325.9999886 magnetization
augmentation part 9.1046193 magnetization
Broyden mixing:
rms(total) = 0.29207E+00 rms(broyden)= 0.28938E+00
rms(prec ) = 0.33399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1036
2.5380 1.9624 0.8691 0.8691 0.9238 0.9238 0.7585 0.7585 0.3296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.97086699
-Hartree energ DENC = -38321.86038463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95967616
PAW double counting = 34864.79945049 -34195.31970827
entropy T*S EENTRO = -0.01450079
eigenvalues EBANDS = -2593.66114087
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.24386673 eV
energy without entropy = -445.22936594 energy(sigma->0) = -445.23903313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.5192304E-01 (-0.3033271E-02)
number of electron 325.9999885 magnetization
augmentation part 9.1183288 magnetization
Broyden mixing:
rms(total) = 0.22621E+00 rms(broyden)= 0.22621E+00
rms(prec ) = 0.25889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1162
2.6938 2.3271 0.7483 0.7483 0.9928 0.9928 0.8108 0.8108 0.5185 0.5185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.97086699
-Hartree energ DENC = -38322.82281495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97939240
PAW double counting = 34842.24974796 -34172.76218815
entropy T*S EENTRO = -0.02295599
eigenvalues EBANDS = -2592.66586617
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.19194369 eV
energy without entropy = -445.16898770 energy(sigma->0) = -445.18429169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.4100149E-01 (-0.7910351E-02)
number of electron 325.9999885 magnetization
augmentation part 9.1566434 magnetization
Broyden mixing:
rms(total) = 0.13187E+00 rms(broyden)= 0.13160E+00
rms(prec ) = 0.14987E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1137
2.5315 2.5315 0.7980 0.7980 1.0444 1.0444 0.8845 0.7832 0.7832 0.5261
0.5261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.97086699
-Hartree energ DENC = -38323.37252218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97777980
PAW double counting = 34804.47235517 -34134.94499756
entropy T*S EENTRO = -0.02011245
eigenvalues EBANDS = -2592.11618617
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15094220 eV
energy without entropy = -445.13082975 energy(sigma->0) = -445.14423805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.8186919E-02 (-0.2154081E-02)
number of electron 325.9999884 magnetization
augmentation part 9.2064160 magnetization
Broyden mixing:
rms(total) = 0.18906E-01 rms(broyden)= 0.13440E-01
rms(prec ) = 0.15260E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0771
2.6699 2.4710 0.8210 0.8210 1.0509 1.0509 0.7378 0.7378 0.8562 0.5639
0.5639 0.5805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.97086699
-Hartree energ DENC = -38323.61887338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94760354
PAW double counting = 34768.94024395 -34099.39650842
entropy T*S EENTRO = -0.04316021
eigenvalues EBANDS = -2591.82480195
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.14275528 eV
energy without entropy = -445.09959507 energy(sigma->0) = -445.12836854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.6167764E-02 (-0.6226472E-03)
number of electron 325.9999884 magnetization
augmentation part 9.2150042 magnetization
Broyden mixing:
rms(total) = 0.21755E-01 rms(broyden)= 0.21395E-01
rms(prec ) = 0.24505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0249
2.6006 2.6006 1.0586 1.0586 0.8184 0.8184 0.9085 0.6995 0.6995 0.6242
0.6242 0.4634 0.3498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.97086699
-Hartree energ DENC = -38323.86893266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95035977
PAW double counting = 34760.69477623 -34091.14993141
entropy T*S EENTRO = -0.04576185
eigenvalues EBANDS = -2591.58217433
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.14892304 eV
energy without entropy = -445.10316120 energy(sigma->0) = -445.13366909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) :-0.2346436E-02 (-0.7958598E-04)
number of electron 325.9999884 magnetization
augmentation part 9.2277747 magnetization
Broyden mixing:
rms(total) = 0.51009E-01 rms(broyden)= 0.50870E-01
rms(prec ) = 0.58426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1041
2.7248 2.4560 0.8768 0.8768 1.0593 1.0593 0.8863 0.8863 1.0048 1.0048
1.0853 0.5382 0.5382 0.4610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.97086699
-Hartree energ DENC = -38323.99977179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94404070
PAW double counting = 34746.82904642 -34077.28429817
entropy T*S EENTRO = -0.05149280
eigenvalues EBANDS = -2591.44153504
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15126948 eV
energy without entropy = -445.09977668 energy(sigma->0) = -445.13410521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.4827071E-03 (-0.1012415E-03)
number of electron 325.9999884 magnetization
augmentation part 9.2127980 magnetization
Broyden mixing:
rms(total) = 0.85771E-02 rms(broyden)= 0.78538E-02
rms(prec ) = 0.98770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1450
3.0153 2.2843 2.2843 0.8479 0.8479 1.0905 1.0905 0.8403 0.8403 0.9194
0.9194 0.7164 0.5273 0.5273 0.4240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.97086699
-Hartree energ DENC = -38324.39860394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97320649
PAW double counting = 34748.97252812 -34079.44320649
entropy T*S EENTRO = -0.04337462
eigenvalues EBANDS = -2591.06407754
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15078677 eV
energy without entropy = -445.10741215 energy(sigma->0) = -445.13632856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2429706E-02 (-0.7740405E-04)
number of electron 325.9999884 magnetization
augmentation part 9.2101076 magnetization
Broyden mixing:
rms(total) = 0.49468E-02 rms(broyden)= 0.47874E-02
rms(prec ) = 0.56361E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1440
3.3919 2.4361 2.0840 0.8520 0.8520 1.2072 0.8391 0.8391 1.0245 1.0245
0.8232 0.8232 0.5313 0.5313 0.6116 0.4327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.97086699
-Hartree energ DENC = -38324.79052603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99362807
PAW double counting = 34751.08722421 -34081.56858855
entropy T*S EENTRO = -0.04212007
eigenvalues EBANDS = -2590.68557530
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15321648 eV
energy without entropy = -445.11109640 energy(sigma->0) = -445.13917645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.8794440E-03 (-0.2058880E-04)
number of electron 325.9999884 magnetization
augmentation part 9.2140500 magnetization
Broyden mixing:
rms(total) = 0.11637E-01 rms(broyden)= 0.11609E-01
rms(prec ) = 0.13526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1327
2.9978 2.5032 2.5032 0.8886 0.8886 0.9073 0.9073 1.0452 1.0452 0.8510
0.8510 0.8744 0.7496 0.7496 0.5305 0.5305 0.4323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.97086699
-Hartree energ DENC = -38324.77638971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99078998
PAW double counting = 34748.47554257 -34078.95376015
entropy T*S EENTRO = -0.04437263
eigenvalues EBANDS = -2590.69864717
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15409592 eV
energy without entropy = -445.10972329 energy(sigma->0) = -445.13930504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3891918E-03 (-0.2111581E-04)
number of electron 325.9999884 magnetization
augmentation part 9.2167493 magnetization
Broyden mixing:
rms(total) = 0.16172E-01 rms(broyden)= 0.16162E-01
rms(prec ) = 0.18635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1849
3.5301 2.5190 2.5190 1.4254 0.8765 0.8765 1.0857 1.0857 0.8464 0.8464
0.8759 0.8759 0.8933 0.8933 0.6844 0.5313 0.5313 0.4320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.97086699
-Hartree energ DENC = -38324.66172080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98483359
PAW double counting = 34748.60774491 -34079.08236616
entropy T*S EENTRO = -0.04524924
eigenvalues EBANDS = -2590.81046860
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15448511 eV
energy without entropy = -445.10923587 energy(sigma->0) = -445.13940203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.9864587E-03 (-0.1774568E-04)
number of electron 325.9999884 magnetization
augmentation part 9.2181930 magnetization
Broyden mixing:
rms(total) = 0.21934E-01 rms(broyden)= 0.21926E-01
rms(prec ) = 0.25077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1917
3.6542 2.7373 2.4610 1.6978 0.8791 0.8791 1.1106 1.1106 0.8793 0.8793
0.8499 0.8499 0.9378 0.8109 0.7052 0.7052 0.5311 0.5311 0.4326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.97086699
-Hartree energ DENC = -38324.57567280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98386053
PAW double counting = 34750.43148689 -34080.90502008
entropy T*S EENTRO = -0.04620987
eigenvalues EBANDS = -2590.89665744
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15547157 eV
energy without entropy = -445.10926170 energy(sigma->0) = -445.14006828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.4803451E-04 (-0.6811877E-05)
number of electron 325.9999884 magnetization
augmentation part 9.2139619 magnetization
Broyden mixing:
rms(total) = 0.99525E-02 rms(broyden)= 0.98956E-02
rms(prec ) = 0.11273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
4.7285 2.6630 2.3528 2.3528 0.8934 0.8934 0.9454 0.9454 1.0855 1.0855
0.8370 0.8370 0.9742 0.8914 0.8914 0.6801 0.6801 0.5312 0.5312 0.4327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.97086699
-Hartree energ DENC = -38324.47948547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98357759
PAW double counting = 34752.86338672 -34083.33626813
entropy T*S EENTRO = -0.04382655
eigenvalues EBANDS = -2590.99554890
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15542354 eV
energy without entropy = -445.11159699 energy(sigma->0) = -445.14081469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.3067351E-03 (-0.5305553E-05)
number of electron 325.9999884 magnetization
augmentation part 9.2130977 magnetization
Broyden mixing:
rms(total) = 0.79060E-02 rms(broyden)= 0.78976E-02
rms(prec ) = 0.90165E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3253
5.6074 2.7927 2.2795 2.1297 2.1297 0.8834 0.8834 0.9966 0.9966 1.0460
1.0460 0.8610 0.8610 0.8353 0.8353 0.7924 0.5310 0.5310 0.6802 0.6802
0.4328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.97086699
-Hartree energ DENC = -38324.39701273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98363189
PAW double counting = 34754.32031749 -34084.79171185
entropy T*S EENTRO = -0.04348935
eigenvalues EBANDS = -2591.08020691
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15573027 eV
energy without entropy = -445.11224092 energy(sigma->0) = -445.14123382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.9369855E-04 (-0.2802136E-05)
number of electron 325.9999884 magnetization
augmentation part 9.2115283 magnetization
Broyden mixing:
rms(total) = 0.37426E-02 rms(broyden)= 0.37152E-02
rms(prec ) = 0.42582E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3572
6.4690 2.8558 2.2225 2.2225 2.3074 0.8828 0.8828 0.9447 0.9447 1.0340
1.0340 0.8586 0.8586 0.9720 0.9720 0.7939 0.7939 0.5311 0.5311 0.6569
0.6569 0.4327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.97086699
-Hartree energ DENC = -38324.35089039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98466489
PAW double counting = 34755.08747322 -34085.56022670
entropy T*S EENTRO = -0.04268677
eigenvalues EBANDS = -2591.12689943
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15582397 eV
energy without entropy = -445.11313720 energy(sigma->0) = -445.14159505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.4335080E-04 (-0.2738550E-05)
number of electron 325.9999884 magnetization
augmentation part 9.2103540 magnetization
Broyden mixing:
rms(total) = 0.76139E-03 rms(broyden)= 0.65425E-03
rms(prec ) = 0.73789E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3443
6.6938 2.7562 2.3476 2.2270 2.2270 0.8827 0.8827 1.0818 1.0818 0.9812
0.9812 0.8784 0.8784 0.9550 0.9550 0.8008 0.8008 0.5311 0.5311 0.6689
0.6689 0.6739 0.4328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.97086699
-Hartree energ DENC = -38324.31426971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98516012
PAW double counting = 34755.51155620 -34085.98520694
entropy T*S EENTRO = -0.04204430
eigenvalues EBANDS = -2591.16380388
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15586732 eV
energy without entropy = -445.11382302 energy(sigma->0) = -445.14185255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1518410E-04 (-0.5517625E-06)
number of electron 325.9999884 magnetization
augmentation part 9.2099859 magnetization
Broyden mixing:
rms(total) = 0.57073E-03 rms(broyden)= 0.55135E-03
rms(prec ) = 0.59794E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3686
7.0689 2.6580 2.4479 2.4479 2.2969 0.8817 0.8817 1.0987 1.0987 1.1038
1.1038 0.8919 0.8919 0.8255 0.8255 0.9685 0.9685 0.7817 0.7817 0.5311
0.5311 0.6636 0.6636 0.4328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.97086699
-Hartree energ DENC = -38324.31084907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98601299
PAW double counting = 34755.96322996 -34086.43718030
entropy T*S EENTRO = -0.04189272
eigenvalues EBANDS = -2591.16794456
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15588250 eV
energy without entropy = -445.11398979 energy(sigma->0) = -445.14191827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2017717E-04 (-0.2459608E-06)
number of electron 325.9999884 magnetization
augmentation part 9.2100124 magnetization
Broyden mixing:
rms(total) = 0.32901E-03 rms(broyden)= 0.32895E-03
rms(prec ) = 0.35374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3804
7.3376 2.6380 2.6380 2.2139 1.9870 1.9870 1.1633 1.1633 0.8818 0.8818
0.9239 0.9239 1.0145 1.0145 0.8485 0.8485 0.8103 0.8103 0.5311 0.5311
0.7783 0.7783 0.6860 0.6860 0.4328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.97086699
-Hartree energ DENC = -38324.27715417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98584996
PAW double counting = 34755.69683906 -34086.17083632
entropy T*S EENTRO = -0.04195339
eigenvalues EBANDS = -2591.20138903
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15590268 eV
energy without entropy = -445.11394930 energy(sigma->0) = -445.14191822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1157470E-04 (-0.1376340E-06)
number of electron 325.9999884 magnetization
augmentation part 9.2101058 magnetization
Broyden mixing:
rms(total) = 0.23722E-03 rms(broyden)= 0.23676E-03
rms(prec ) = 0.27982E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3836
7.3674 2.7364 2.4973 2.4973 2.1012 2.1012 1.2654 1.2654 0.8822 0.8822
0.9396 0.9396 0.8533 0.8533 0.9434 0.9434 0.8939 0.8939 0.5311 0.5311
0.7585 0.7585 0.7617 0.6716 0.6716 0.4328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.97086699
-Hartree energ DENC = -38324.24000854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98483835
PAW double counting = 34755.34162903 -34085.81522166
entropy T*S EENTRO = -0.04198310
eigenvalues EBANDS = -2591.23790953
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15591426 eV
energy without entropy = -445.11393116 energy(sigma->0) = -445.14191989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5884373E-05 (-0.7031052E-07)
number of electron 325.9999884 magnetization
augmentation part 9.2101058 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.97086699
-Hartree energ DENC = -38324.21726342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98428250
PAW double counting = 34754.97877360 -34085.45212197
entropy T*S EENTRO = -0.04196464
eigenvalues EBANDS = -2591.26036740
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15592014 eV
energy without entropy = -445.11395550 energy(sigma->0) = -445.14193193
--------------------------------------------------------------------------------------------------------
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 -89.7200 2 -89.7476 3 -89.7173 4 -89.7255 5 -89.8651
6 -89.8620 7 -89.5880 8 -90.0690 9 -89.6043 10 -90.0620
11 -90.6046 12 -89.6945 13 -89.7344 14 -89.7166 15 -89.8065
16 -89.8484 17 -89.8845 18 -89.7047 19 -90.0559 20 -89.7428
21 -90.0695 22 -89.7185 23 -89.7819 24 -89.7202 25 -89.7172
26 -89.9896 27 -89.8618 28 -89.5687 29 -90.0767 30 -89.6022
31 -90.0640 32 -89.7076 33 -89.7371 34 -89.7039 35 -89.7781
36 -89.8272 37 -90.0259 38 -89.7578 39 -90.0558 40 -89.7548
41 -90.0669 42 -90.5573 43 -76.5547 44 -76.6361 45 -76.8619
46 -76.8580 47 -76.5835 48 -76.4259 49 -76.8581 50 -76.8638
51 -76.4267 52 -76.6241 53 -76.8513 54 -76.8567 55 -76.6548
56 -76.5780 57 -76.8590 58 -76.8548 59 -39.8564 60 -40.1685
61 -40.1973 62 -39.7733 63 -40.1295 64 -40.1939 65 -40.1744
66 -40.1735 67 -39.7888 68 -40.1809 69 -40.1939 70 -39.8749
71 -40.1960 72 -40.1665 73 -38.3649 74 -69.1879 75 -80.8518
76 -80.1879 77 -80.6604 78 -80.5562 79 -78.1913 80 -79.8581
E-fermi : -0.7298 XC(G=0): -5.5294 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2320 2.00000
2 -24.8095 2.00000
3 -24.6862 2.00000
4 -24.1737 2.00000
5 -23.1830 2.00000
6 -22.6027 2.00000
7 -21.5985 2.00000
8 -21.5544 2.00000
9 -21.4496 2.00000
10 -21.0687 2.00000
11 -21.0657 2.00000
12 -21.0646 2.00000
13 -21.0621 2.00000
14 -20.8674 2.00000
15 -20.8522 2.00000
16 -20.7245 2.00000
17 -20.6676 2.00000
18 -20.6338 2.00000
19 -20.6280 2.00000
20 -20.5695 2.00000
21 -20.5685 2.00000
22 -20.2929 2.00000
23 -15.7445 2.00000
24 -12.2404 2.00000
25 -11.5649 2.00000
26 -11.2514 2.00000
27 -11.1643 2.00000
28 -10.8680 2.00000
29 -10.8282 2.00000
30 -10.6117 2.00000
31 -10.5386 2.00000
32 -10.3546 2.00000
33 -10.3152 2.00000
34 -10.2168 2.00000
35 -10.1943 2.00000
36 -10.1209 2.00000
37 -10.0943 2.00000
38 -9.9792 2.00000
39 -9.9264 2.00000
40 -9.9164 2.00000
41 -9.6273 2.00000
42 -9.5762 2.00000
43 -9.5120 2.00000
44 -9.4973 2.00000
45 -9.3968 2.00000
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47 -9.2268 2.00000
48 -9.0444 2.00000
49 -8.9651 2.00000
50 -8.7636 2.00000
51 -8.7325 2.00000
52 -8.6062 2.00000
53 -8.5522 2.00000
54 -8.3988 2.00000
55 -8.2614 2.00000
56 -8.0064 2.00000
57 -7.9588 2.00000
58 -7.8669 2.00000
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60 -7.6723 2.00000
61 -7.5681 2.00000
62 -7.5165 2.00000
63 -7.4929 2.00000
64 -7.3759 2.00000
65 -7.1346 2.00000
66 -7.0078 2.00000
67 -6.9732 2.00000
68 -6.9085 2.00000
69 -6.8616 2.00000
70 -6.8302 2.00000
71 -6.7948 2.00000
72 -6.7517 2.00000
73 -6.7190 2.00000
74 -6.6027 2.00000
75 -6.5425 2.00000
76 -6.4739 2.00000
77 -6.3916 2.00000
78 -6.2243 2.00000
79 -6.1911 2.00000
80 -6.1280 2.00000
81 -5.9445 2.00000
82 -5.7811 2.00000
83 -5.7441 2.00000
84 -5.6876 2.00000
85 -5.6812 2.00000
86 -5.6148 2.00000
87 -5.5958 2.00000
88 -5.5371 2.00000
89 -5.5139 2.00000
90 -5.4469 2.00000
91 -5.4347 2.00000
92 -5.2238 2.00000
93 -5.1783 2.00000
94 -5.0935 2.00000
95 -5.0537 2.00000
96 -4.9645 2.00000
97 -4.8912 2.00000
98 -4.8814 2.00000
99 -4.8788 2.00000
100 -4.8505 2.00000
101 -4.7078 2.00000
102 -4.6865 2.00000
103 -4.6638 2.00000
104 -4.6063 2.00000
105 -4.5999 2.00000
106 -4.5627 2.00000
107 -4.5231 2.00000
108 -4.5098 2.00000
109 -4.4811 2.00000
110 -4.4340 2.00000
111 -4.3707 2.00000
112 -4.3405 2.00000
113 -4.3257 2.00000
114 -4.3190 2.00000
115 -4.2489 2.00000
116 -4.2191 2.00000
117 -4.1619 2.00000
118 -4.1089 2.00000
119 -4.0531 2.00000
120 -3.9875 2.00000
121 -3.9845 2.00000
122 -3.9477 2.00000
123 -3.9216 2.00000
124 -3.8705 2.00000
125 -3.6945 2.00000
126 -3.6205 2.00000
127 -3.5978 2.00000
128 -3.5854 2.00000
129 -3.5513 2.00000
130 -3.5081 2.00000
131 -3.4249 2.00000
132 -3.3815 2.00000
133 -3.3632 2.00000
134 -3.3294 2.00000
135 -3.3105 2.00000
136 -3.0699 2.00000
137 -3.0404 2.00000
138 -2.5325 2.00000
139 -2.5179 2.00000
140 -2.5031 2.00000
141 -2.3986 2.00000
142 -2.3835 2.00000
143 -2.3305 2.00000
144 -2.2488 2.00000
145 -2.2337 2.00000
146 -2.2140 2.00000
147 -2.2067 2.00000
148 -2.1668 2.00000
149 -2.1323 2.00000
150 -2.1173 2.00000
151 -2.0936 2.00000
152 -2.0662 2.00000
153 -1.9623 2.00000
154 -1.9174 2.00000
155 -1.8417 2.00000
156 -1.8266 2.00000
157 -1.7128 2.00000
158 -1.6380 2.00000
159 -1.5106 2.00000
160 -1.3227 2.00023
161 -1.0263 2.05682
162 -0.8288 1.73483
163 -0.6841 0.62414
164 -0.5099 -0.06521
165 0.4305 -0.00000
166 0.7521 -0.00000
167 0.7584 -0.00000
168 0.8113 -0.00000
169 0.8225 -0.00000
170 0.8278 -0.00000
171 1.0062 -0.00000
172 1.0322 -0.00000
173 1.0825 -0.00000
174 1.1031 -0.00000
175 1.1540 -0.00000
176 1.3081 -0.00000
177 1.3293 -0.00000
178 1.4888 -0.00000
179 1.6802 -0.00000
180 1.7210 -0.00000
181 1.8170 -0.00000
182 1.8270 -0.00000
183 2.1829 -0.00000
184 2.1933 -0.00000
185 2.2555 -0.00000
186 2.3398 -0.00000
187 2.3711 -0.00000
188 2.4007 -0.00000
189 2.5149 -0.00000
190 2.5467 -0.00000
191 2.5817 -0.00000
192 2.6014 -0.00000
193 2.6433 -0.00000
194 2.6742 -0.00000
195 2.7170 -0.00000
196 2.9160 -0.00000
197 2.9260 -0.00000
198 2.9796 -0.00000
199 3.1061 -0.00000
200 3.2170 -0.00000
201 3.2742 -0.00000
202 3.2936 -0.00000
203 3.3123 -0.00000
204 3.3293 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2306 2.00000
2 -24.8099 2.00000
3 -24.6859 2.00000
4 -24.1729 2.00000
5 -23.1823 2.00000
6 -22.6017 2.00000
7 -21.4423 2.00000
8 -21.4390 2.00000
9 -21.4081 2.00000
10 -21.4055 2.00000
11 -21.2937 2.00000
12 -21.2566 2.00000
13 -20.7492 2.00000
14 -20.7457 2.00000
15 -20.7109 2.00000
16 -20.7101 2.00000
17 -20.7065 2.00000
18 -20.6873 2.00000
19 -20.6325 2.00000
20 -20.5697 2.00000
21 -20.4739 2.00000
22 -20.4308 2.00000
23 -15.7435 2.00000
24 -11.7153 2.00000
25 -11.7044 2.00000
26 -11.0910 2.00000
27 -11.0843 2.00000
28 -10.8909 2.00000
29 -10.8300 2.00000
30 -10.7066 2.00000
31 -10.6979 2.00000
32 -10.6646 2.00000
33 -10.5510 2.00000
34 -10.4505 2.00000
35 -10.4175 2.00000
36 -10.2605 2.00000
37 -10.1838 2.00000
38 -10.1668 2.00000
39 -10.1588 2.00000
40 -9.6912 2.00000
41 -9.6213 2.00000
42 -9.5923 2.00000
43 -9.4728 2.00000
44 -9.4535 2.00000
45 -9.3535 2.00000
46 -9.2885 2.00000
47 -9.2783 2.00000
48 -9.2745 2.00000
49 -9.2043 2.00000
50 -8.6527 2.00000
51 -8.5592 2.00000
52 -8.5557 2.00000
53 -8.3393 2.00000
54 -8.3311 2.00000
55 -8.2622 2.00000
56 -8.1742 2.00000
57 -7.9715 2.00000
58 -7.8060 2.00000
59 -7.6939 2.00000
60 -7.4234 2.00000
61 -7.4144 2.00000
62 -7.3567 2.00000
63 -7.3274 2.00000
64 -7.2659 2.00000
65 -7.2034 2.00000
66 -7.1598 2.00000
67 -6.9363 2.00000
68 -6.7956 2.00000
69 -6.7653 2.00000
70 -6.7249 2.00000
71 -6.5434 2.00000
72 -6.5209 2.00000
73 -6.4199 2.00000
74 -6.3553 2.00000
75 -6.2493 2.00000
76 -6.0240 2.00000
77 -5.9195 2.00000
78 -5.8739 2.00000
79 -5.8351 2.00000
80 -5.8192 2.00000
81 -5.7735 2.00000
82 -5.7536 2.00000
83 -5.7019 2.00000
84 -5.6386 2.00000
85 -5.5666 2.00000
86 -5.5325 2.00000
87 -5.4173 2.00000
88 -5.3595 2.00000
89 -5.3489 2.00000
90 -5.3111 2.00000
91 -5.2610 2.00000
92 -5.2523 2.00000
93 -5.2460 2.00000
94 -5.1560 2.00000
95 -5.1123 2.00000
96 -5.0593 2.00000
97 -5.0443 2.00000
98 -4.9631 2.00000
99 -4.9013 2.00000
100 -4.8852 2.00000
101 -4.8571 2.00000
102 -4.8070 2.00000
103 -4.7878 2.00000
104 -4.7843 2.00000
105 -4.7524 2.00000
106 -4.6581 2.00000
107 -4.5776 2.00000
108 -4.5270 2.00000
109 -4.4756 2.00000
110 -4.4457 2.00000
111 -4.4219 2.00000
112 -4.3984 2.00000
113 -4.3712 2.00000
114 -4.2955 2.00000
115 -4.2824 2.00000
116 -4.2495 2.00000
117 -4.1879 2.00000
118 -4.1528 2.00000
119 -4.1417 2.00000
120 -4.0920 2.00000
121 -4.0635 2.00000
122 -3.9484 2.00000
123 -3.9101 2.00000
124 -3.8332 2.00000
125 -3.8011 2.00000
126 -3.7829 2.00000
127 -3.7650 2.00000
128 -3.7007 2.00000
129 -3.6846 2.00000
130 -3.5795 2.00000
131 -3.5492 2.00000
132 -3.5091 2.00000
133 -3.3135 2.00000
134 -3.2510 2.00000
135 -3.2358 2.00000
136 -3.2226 2.00000
137 -3.1447 2.00000
138 -3.1198 2.00000
139 -2.9802 2.00000
140 -2.9640 2.00000
141 -2.9479 2.00000
142 -2.9053 2.00000
143 -2.7906 2.00000
144 -2.7829 2.00000
145 -2.5527 2.00000
146 -2.4914 2.00000
147 -2.4128 2.00000
148 -2.3834 2.00000
149 -2.2744 2.00000
150 -2.2160 2.00000
151 -2.2047 2.00000
152 -2.1015 2.00000
153 -2.0940 2.00000
154 -2.0428 2.00000
155 -2.0227 2.00000
156 -1.9173 2.00000
157 -1.9123 2.00000
158 -1.8000 2.00000
159 -1.7770 2.00000
160 -1.7387 2.00000
161 -1.7061 2.00000
162 -1.5862 2.00000
163 -1.5774 2.00000
164 -0.6873 0.64910
165 0.4946 -0.00000
166 0.5075 -0.00000
167 0.9646 -0.00000
168 0.9738 -0.00000
169 1.6125 -0.00000
170 1.6728 -0.00000
171 1.7383 -0.00000
172 1.7416 -0.00000
173 1.7539 -0.00000
174 1.7825 -0.00000
175 1.9049 -0.00000
176 1.9098 -0.00000
177 2.0992 -0.00000
178 2.1140 -0.00000
179 2.3049 -0.00000
180 2.3248 -0.00000
181 2.3665 -0.00000
182 2.3797 -0.00000
183 2.4816 -0.00000
184 2.4869 -0.00000
185 2.4982 -0.00000
186 2.5133 -0.00000
187 2.5238 -0.00000
188 2.5356 -0.00000
189 2.7103 -0.00000
190 2.7137 -0.00000
191 2.7511 -0.00000
192 2.7802 -0.00000
193 2.9289 -0.00000
194 2.9610 -0.00000
195 3.4373 -0.00000
196 3.4507 -0.00000
197 3.5326 -0.00000
198 3.5424 -0.00000
199 3.5975 -0.00000
200 3.6228 -0.00000
201 3.6370 -0.00000
202 3.6466 -0.00000
203 3.7313 -0.00000
204 3.8089 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2315 2.00000
2 -24.8090 2.00000
3 -24.6858 2.00000
4 -24.1734 2.00000
5 -23.1825 2.00000
6 -22.6022 2.00000
7 -21.5830 2.00000
8 -21.5708 2.00000
9 -21.4493 2.00000
10 -21.0682 2.00000
11 -21.0654 2.00000
12 -21.0646 2.00000
13 -21.0625 2.00000
14 -20.8673 2.00000
15 -20.8521 2.00000
16 -20.7298 2.00000
17 -20.6672 2.00000
18 -20.6302 2.00000
19 -20.6041 2.00000
20 -20.5907 2.00000
21 -20.5657 2.00000
22 -20.2945 2.00000
23 -15.7445 2.00000
24 -11.9932 2.00000
25 -11.9593 2.00000
26 -11.3587 2.00000
27 -11.3163 2.00000
28 -10.7620 2.00000
29 -10.6742 2.00000
30 -10.3983 2.00000
31 -10.3086 2.00000
32 -10.2172 2.00000
33 -10.2140 2.00000
34 -10.1754 2.00000
35 -10.1125 2.00000
36 -10.0729 2.00000
37 -10.0400 2.00000
38 -10.0172 2.00000
39 -9.9627 2.00000
40 -9.9373 2.00000
41 -9.9222 2.00000
42 -9.6464 2.00000
43 -9.6013 2.00000
44 -9.5345 2.00000
45 -9.5168 2.00000
46 -9.3114 2.00000
47 -9.2251 2.00000
48 -9.1855 2.00000
49 -9.1349 2.00000
50 -8.7544 2.00000
51 -8.6761 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29757.23972-35427.02756 29297.69279 125.52138 27.76131 62.70494
Hartree 34182.91635-29098.63033 33239.81485 52.67038 28.26016 46.10943
E(xc) -1328.32138 -1329.80527 -1327.56334 0.33511 -0.10003 -0.07934
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n-local 892.61021 906.56405 909.38342 -0.37400 0.20533 2.53509
augment -22.66968 -20.11106 -24.66397 -0.47139 0.16482 1.17607
Kinetic 4571.45941 4547.76221 4499.54443 -4.27060 4.83348 1.28650
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.6539015 -16.3815010 -17.8831931 -1.8547047 -0.1640768 -0.9362048
in kB -4.3069002 -12.4787262 -13.6226510 -1.4128347 -0.1249867 -0.7131607
external PRESSURE = -10.1360925 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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0.259E+02 0.628E+03 0.501E+02 -.495E+02 -.649E+03 -.566E+02 0.236E+02 0.211E+02 0.645E+01 0.390E-06 0.142E-02 -.159E-03
0.262E+02 0.628E+03 -.499E+02 -.501E+02 -.649E+03 0.565E+02 0.239E+02 0.210E+02 -.655E+01 -.204E-04 0.654E-03 -.334E-03
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0.263E+02 0.628E+03 0.507E+02 -.502E+02 -.649E+03 -.572E+02 0.239E+02 0.210E+02 0.644E+01 -.183E-04 0.740E-03 0.477E-03
0.260E+02 0.622E+03 -.504E+02 -.497E+02 -.642E+03 0.563E+02 0.238E+02 0.203E+02 -.584E+01 -.401E-05 0.154E-02 0.361E-04
0.291E+02 -.288E+03 0.334E+02 -.542E+02 0.286E+03 -.956E+01 0.253E+02 0.183E+01 -.238E+02 0.163E-03 -.268E-02 -.691E-03
-.498E+02 -.445E+03 -.154E+02 0.718E+02 0.466E+03 0.213E+02 -.219E+02 -.217E+02 -.594E+01 -.801E-04 -.251E-02 0.475E-03
0.260E+02 0.627E+03 0.501E+02 -.496E+02 -.648E+03 -.565E+02 0.236E+02 0.211E+02 0.635E+01 -.169E-04 0.146E-02 -.172E-03
0.262E+02 0.627E+03 -.498E+02 -.500E+02 -.648E+03 0.563E+02 0.238E+02 0.209E+02 -.652E+01 -.282E-04 0.621E-03 -.351E-03
-.402E+02 -.450E+03 0.672E+01 0.627E+02 0.471E+03 -.140E+02 -.224E+02 -.214E+02 0.723E+01 -.106E-03 -.171E-02 0.126E-02
-.902E+01 -.198E+03 -.216E+02 0.754E+01 0.192E+03 0.447E+01 0.154E+01 0.523E+01 0.173E+02 0.365E-03 -.228E-02 -.556E-03
0.262E+02 0.628E+03 0.509E+02 -.500E+02 -.649E+03 -.574E+02 0.239E+02 0.209E+02 0.644E+01 -.313E-04 0.739E-03 0.485E-03
0.262E+02 0.624E+03 -.506E+02 -.499E+02 -.644E+03 0.566E+02 0.237E+02 0.206E+02 -.598E+01 -.462E-04 0.151E-02 0.323E-04
0.409E+02 -.859E+02 0.317E+02 -.461E+02 0.868E+02 -.362E+02 0.513E+01 -.974E+00 0.451E+01 -.407E-04 -.396E-03 0.882E-04
-.412E+02 0.110E+03 -.310E+02 0.465E+02 -.110E+03 0.357E+02 -.528E+01 0.801E+00 -.468E+01 0.222E-04 0.281E-03 0.160E-05
-.418E+02 0.110E+03 0.312E+02 0.471E+02 -.111E+03 -.360E+02 -.531E+01 0.856E+00 0.471E+01 0.476E-05 0.132E-03 -.869E-05
0.413E+02 -.844E+02 -.283E+02 -.464E+02 0.855E+02 0.328E+02 0.511E+01 -.104E+01 -.440E+01 0.301E-04 -.342E-03 0.153E-03
0.305E+02 -.106E+03 0.239E+02 -.332E+02 0.111E+03 -.294E+02 0.279E+01 -.474E+01 0.571E+01 -.157E-03 -.212E-03 -.274E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.861E+00 -.470E+01 -.329E-05 0.137E-03 0.364E-04
-.413E+02 0.109E+03 0.302E+02 0.466E+02 -.110E+03 -.349E+02 -.529E+01 0.881E+00 0.465E+01 -.452E-04 0.286E-03 0.320E-04
-.324E+02 -.117E+03 0.251E+02 0.373E+02 0.123E+03 -.257E+02 -.508E+01 -.599E+01 0.443E+00 -.247E-04 -.492E-03 -.830E-04
0.364E+02 -.816E+02 0.309E+02 -.415E+02 0.825E+02 -.354E+02 0.509E+01 -.837E+00 0.447E+01 -.634E-04 -.376E-03 0.735E-04
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.529E+01 0.825E+00 -.469E+01 -.704E-05 0.277E-03 -.208E-04
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.867E+00 0.471E+01 -.200E-04 0.132E-03 0.705E-05
0.352E+02 -.844E+02 -.340E+02 -.405E+02 0.854E+02 0.387E+02 0.511E+01 -.982E+00 -.459E+01 -.180E-04 -.365E-03 0.159E-03
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.531E+01 0.844E+00 -.471E+01 0.221E-04 0.134E-03 0.571E-04
-.413E+02 0.109E+03 0.305E+02 0.466E+02 -.110E+03 -.351E+02 -.528E+01 0.834E+00 0.466E+01 -.646E-04 0.286E-03 0.442E-04
0.379E+01 -.525E+02 -.860E-01 -.354E+01 0.441E+02 -.706E+00 -.286E+00 0.779E+01 0.834E+00 -.554E-04 0.316E-03 0.311E-04
0.534E+02 -.544E+03 -.960E+02 -.601E+02 0.557E+03 0.100E+03 0.663E+01 -.128E+02 -.381E+01 -.594E-03 -.789E-03 0.958E-04
-.216E+03 -.797E+03 -.757E+02 0.261E+03 0.813E+03 0.676E+02 -.448E+02 -.160E+02 0.797E+01 0.688E-03 -.183E-02 0.758E-04
0.892E+02 -.801E+03 0.355E+03 -.992E+02 0.815E+03 -.399E+03 0.100E+02 -.134E+02 0.435E+02 -.282E-03 -.208E-02 -.697E-03
0.485E+02 -.799E+03 -.333E+03 -.614E+02 0.816E+03 0.377E+03 0.128E+02 -.166E+02 -.437E+02 0.895E-04 -.129E-02 0.118E-02
0.191E+03 -.751E+03 -.141E+02 -.222E+03 0.761E+03 0.252E+02 0.313E+02 -.103E+02 -.113E+02 -.518E-03 -.222E-02 -.708E-03
0.264E+02 -.847E+03 -.456E+02 -.283E+02 0.898E+03 0.509E+02 0.184E+01 -.494E+02 -.521E+01 -.135E-03 0.113E-02 0.597E-04
-.222E+03 -.804E+03 0.264E+03 0.240E+03 0.814E+03 -.272E+03 -.187E+02 -.109E+02 0.874E+01 0.583E-03 -.141E-02 -.262E-02
-----------------------------------------------------------------------------------------------
-.812E+02 0.531E+02 0.388E+02 -.199E-12 0.114E-11 0.227E-12 0.813E+02 -.531E+02 -.387E+02 -.120E-02 -.302E-01 -.166E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50666 7.79174 0.67951 -0.000158 -0.000401 0.024307
6.51089 9.75642 4.81725 0.005674 0.000109 -0.001835
0.75869 7.78487 2.08790 0.002351 0.002661 -0.016047
0.75848 9.71200 3.44120 0.007270 0.003853 0.006591
6.57473 13.72544 4.74382 -0.022838 -0.089719 -0.097997
0.79252 13.61717 3.32143 0.067961 0.100741 0.118200
6.49609 11.62246 0.71692 0.062843 -0.013886 0.004845
6.47882 5.81843 4.79191 -0.001421 -0.004192 -0.019748
0.76158 11.61497 2.08424 0.035282 0.002956 0.032229
0.72994 5.79954 3.40068 -0.000550 -0.003265 0.018721
2.59671 16.72079 5.63885 -0.161010 1.044090 -0.293998
6.51040 7.80004 6.12147 -0.001587 0.004398 0.020758
6.50904 9.73437 10.17889 -0.000970 -0.024096 -0.018681
0.76087 7.82532 7.52497 0.004091 0.004531 -0.028014
0.76676 9.81009 8.80986 0.006937 0.030185 0.010527
6.51886 13.60341 10.29308 0.033931 0.013473 -0.038204
0.77330 13.73776 8.92127 -0.019798 -0.613460 0.280951
6.52041 11.75742 6.07703 0.008318 -0.026890 0.054108
6.47902 5.79957 10.21537 -0.001750 -0.002750 -0.017271
0.76777 11.79514 7.49203 0.001764 0.122244 0.041889
0.73262 5.82709 8.83117 0.000533 -0.009263 0.023722
2.67527 7.79141 0.68057 0.001457 0.007196 0.021002
2.67974 9.74940 4.80729 -0.009703 0.088753 0.007007
4.59149 7.79604 2.08781 -0.002035 -0.011758 -0.020707
4.59979 9.71991 3.44655 -0.007722 -0.001318 0.002056
2.71161 13.72005 4.71106 0.061756 -0.075245 -0.138014
4.64909 13.67708 3.36480 -0.012716 0.001194 0.042316
2.70313 11.62173 0.73602 -0.027639 -0.035956 0.012379
2.64560 5.81173 4.79010 0.002331 0.000488 -0.026847
4.61110 11.65350 2.13690 -0.007320 -0.025861 -0.034777
4.56262 5.80915 3.40193 0.002257 -0.005231 0.017736
2.67294 7.79408 6.11955 0.003671 0.036344 0.024634
2.68583 9.73757 10.18536 0.002200 -0.006063 -0.018458
4.59125 7.81045 7.51619 0.000856 -0.004186 -0.017266
4.59717 9.78781 8.80096 -0.007149 -0.011931 0.037365
2.68880 13.59722 10.31390 -0.057616 -0.009557 -0.013169
4.59371 13.67100 8.92334 -0.014101 0.308472 -0.136833
2.68834 11.75049 6.08742 -0.007566 0.179207 0.011192
2.64815 5.79944 10.21674 0.003340 -0.004970 -0.018407
4.60692 11.76924 7.49625 -0.024140 -0.035134 -0.051966
4.56313 5.81785 8.82924 -0.001187 -0.003338 0.021745
4.59764 16.72257 8.06646 -0.221403 -0.223911 0.026037
2.74647 15.11296 5.58763 0.198324 -1.087222 0.031824
0.86078 14.93238 2.27601 -0.009327 -0.030231 -0.001578
2.56315 4.50839 5.85897 -0.005374 0.010470 -0.004115
0.64489 4.48900 2.34048 -0.003832 0.000137 0.005618
2.78716 14.92091 0.50363 0.043977 -0.023123 -0.015458
0.94256 15.26006 8.41828 0.103554 0.748164 -0.509027
2.56214 4.49342 0.44498 -0.004566 0.003258 -0.006700
0.64773 4.54343 7.73905 -0.006076 0.003062 0.006066
6.60838 15.00378 5.78872 0.217219 0.180565 0.048235
4.70843 14.97002 2.29518 0.056985 -0.018776 0.004795
6.39293 4.51737 5.86319 -0.006731 -0.002474 -0.005951
4.47966 4.50004 2.33987 -0.006385 0.000145 0.003729
6.60374 14.93734 0.47444 0.057396 -0.014122 -0.049870
4.56764 15.08969 8.06240 0.063209 -0.321634 0.192452
6.39443 4.49368 0.44359 -0.003535 0.003879 -0.007597
4.47794 4.52951 7.74309 -0.004826 -0.003675 0.002572
0.09728 15.03866 1.62488 -0.021742 -0.008941 -0.006382
7.15278 4.43610 6.51568 0.008929 -0.002479 0.006700
1.40344 4.40076 1.68892 0.007771 -0.002617 -0.008345
2.01757 15.03760 1.14810 -0.012385 0.023192 0.021707
0.57891 15.82155 7.69567 0.082444 -0.253026 0.235517
7.15268 4.40449 1.09565 0.006389 -0.003202 0.004536
1.41008 4.45046 7.09098 0.008025 -0.003145 -0.008331
7.26347 15.73775 5.70905 -0.224280 -0.079483 -0.094471
3.94253 15.05690 1.64067 -0.040015 0.007464 0.022719
3.32195 4.42403 6.51185 0.011696 0.000333 0.006652
5.23774 4.41013 1.68785 0.007155 -0.000479 -0.006504
5.84980 15.04421 1.13361 -0.107150 0.047502 0.077538
3.32082 4.40675 1.09673 0.006078 -0.002542 0.005971
5.23897 4.44320 7.09239 0.009677 -0.006002 -0.008991
3.36708 19.01978 7.06611 -0.029574 -0.608789 0.040295
3.44936 17.37183 6.97848 -0.094349 0.287625 0.291485
6.09025 17.19511 7.80477 0.079965 0.095046 -0.100435
2.23361 17.15792 4.13544 -0.036456 0.224723 0.065530
4.19182 17.23147 9.51727 -0.000958 0.029586 0.192798
1.01734 16.89420 6.22947 0.409100 -0.136408 -0.159765
3.33134 19.96657 7.16608 -0.042158 0.958947 0.076854
4.37580 17.53333 5.28832 -0.422624 -0.724244 -0.202147
-----------------------------------------------------------------------------------
total drift: 0.067199 -0.000095 0.103761
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.1559201409 eV
energy without entropy= -445.1139554966 energy(sigma->0) = -445.14193193
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.704 0.924 0.166 1.794
6 0.709 0.924 0.152 1.785
7 0.726 0.941 0.060 1.727
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.148 1.771
11 0.606 0.909 0.467 1.982
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.923 0.057 1.705
15 0.724 0.918 0.060 1.702
16 0.713 0.924 0.152 1.789
17 0.705 0.922 0.185 1.812
18 0.726 0.920 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.911 0.054 1.691
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.061 1.709
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.703 0.912 0.167 1.783
27 0.711 0.920 0.152 1.783
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.148 1.769
30 0.726 0.937 0.059 1.722
31 0.706 0.916 0.148 1.770
32 0.725 0.926 0.057 1.708
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.712 0.924 0.153 1.789
37 0.705 0.910 0.162 1.777
38 0.725 0.913 0.055 1.693
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.699
41 0.706 0.915 0.149 1.770
42 0.628 0.961 0.496 2.085
43 1.236 2.985 0.005 4.226
44 1.247 2.936 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.193
48 1.238 2.965 0.009 4.212
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.941 0.010 4.194
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.237 2.967 0.005 4.209
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.142 0.006 0.000 0.148
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
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 0.138 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.140 0.008 0.001 0.148
74 1.025 2.040 0.008 3.072
75 1.474 3.752 0.006 5.232
76 1.474 3.750 0.006 5.230
77 1.475 3.749 0.006 5.230
78 1.471 3.745 0.004 5.220
79 1.470 3.756 0.007 5.234
80 1.493 3.629 0.003 5.124
--------------------------------------------------
tot 61.82 110.37 5.02 177.22
total amount of memory used by VASP MPI-rank0 810209. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9194. 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): 838.557
User time (sec): 836.677
System time (sec): 1.880
Elapsed time (sec): 838.623
Maximum memory used (kb): 1600248.
Average memory used (kb): N/A
Minor page faults: 181132
Major page faults: 0
Voluntary context switches: 8874