iterations/neb0_image02_iter36_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 16:17:49
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.855 0.541 0.436- 51 1.66 6 2.36 27 2.36 18 2.39
6 0.104 0.537 0.308- 44 1.69 26 2.35 5 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.37
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.338 0.657 0.525- 76 1.60 78 1.62 43 1.63 74 1.68
12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36
17 0.099 0.541 0.823- 48 1.67 16 2.35 36 2.35 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.36 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.65 27 2.35 6 2.35 38 2.38
27 0.605 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.600 0.458 0.194- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.348 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.35
37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.37 40 2.38 26 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.658 0.742- 77 1.60 75 1.61 56 1.63 74 1.68
43 0.361 0.593 0.519- 11 1.63 26 1.65
44 0.112 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.121 0.598 0.747- 63 0.96 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.522- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.593 0.594 0.743- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.025 0.622 0.737- 48 0.96
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.520- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.456 0.724 0.640- 74 1.04
74 0.462 0.683 0.637- 73 1.04 11 1.68 42 1.68
75 0.804 0.674 0.722- 42 1.61
76 0.377 0.680 0.390- 11 1.60
77 0.560 0.681 0.877- 42 1.60
78 0.132 0.670 0.545- 11 1.62
79 0.435 0.792 0.659- 80 1.65
80 0.571 0.780 0.545- 79 1.65
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)
0.848126610 0.306896330 0.063230590
0.848412660 0.385101880 0.444694790
0.098002140 0.306845910 0.192998940
0.098236680 0.383050230 0.317916420
0.854598860 0.540987910 0.435509250
0.103672930 0.537371170 0.308438760
0.849249290 0.458296570 0.065063320
0.844594990 0.229085830 0.442035300
0.099461970 0.458321490 0.192975280
0.094530810 0.228388210 0.314145210
0.337682950 0.656942930 0.524656260
0.848372950 0.307508910 0.564447170
0.849138050 0.383348810 0.939007490
0.098356410 0.307785690 0.693472340
0.099258940 0.385836320 0.812265880
0.849246150 0.537134700 0.948540150
0.099183760 0.541005700 0.823312790
0.849975850 0.463995240 0.562579290
0.844655800 0.228324430 0.942661950
0.098848020 0.464734510 0.693189660
0.094677690 0.229139880 0.814996690
0.348001550 0.306875490 0.063269580
0.348655410 0.384963930 0.444355930
0.598065680 0.306844440 0.192855520
0.598818870 0.382981590 0.317802930
0.355103160 0.539328810 0.433165300
0.605482940 0.537736820 0.308303610
0.349798640 0.458154820 0.065996120
0.344652080 0.228934470 0.441940550
0.600142900 0.458470170 0.193541620
0.594630710 0.228416470 0.314030860
0.348220150 0.307354200 0.564392540
0.349018230 0.383399190 0.939396720
0.598286060 0.307674380 0.693321270
0.599012650 0.385616060 0.812368020
0.347781490 0.536664880 0.950212340
0.596732060 0.539178380 0.824338670
0.349292290 0.463696300 0.563293320
0.344584190 0.228300330 0.942757450
0.599837230 0.464072450 0.692482800
0.594600270 0.229084870 0.815022130
0.601673170 0.658350910 0.742270720
0.360832920 0.593192880 0.519033840
0.111592380 0.589629290 0.212278660
0.333708350 0.177713690 0.541360290
0.083473120 0.176715800 0.215995690
0.361825330 0.588684240 0.046326920
0.120614820 0.597964200 0.746937070
0.333539710 0.176697480 0.041079620
0.083728880 0.178218590 0.714754340
0.847801410 0.595061770 0.521720210
0.613901470 0.589393770 0.210867400
0.833600100 0.177936560 0.541628660
0.583689330 0.176729400 0.215915230
0.861945530 0.589358990 0.044476700
0.592836000 0.594185080 0.742703930
0.833716600 0.176747790 0.041049820
0.583615260 0.178131700 0.714878780
0.011852870 0.593221340 0.151866600
0.932884040 0.174668800 0.601794400
0.182493810 0.173252440 0.155848090
0.261857650 0.593315060 0.106008120
0.024842750 0.622292430 0.736706870
0.932639520 0.173337340 0.101319800
0.183104220 0.174811650 0.654721470
0.942358180 0.621077080 0.520214080
0.512916700 0.593304100 0.151497450
0.432885960 0.174428750 0.601583910
0.682639160 0.173286430 0.155693780
0.762124970 0.593546950 0.104826970
0.432545630 0.173260760 0.101257280
0.682972140 0.174800810 0.654792400
0.455984190 0.723845510 0.639834760
0.461933940 0.682955820 0.637094540
0.804046460 0.673734420 0.721568650
0.376751990 0.679921200 0.390358570
0.559765700 0.680991360 0.876678010
0.132186660 0.669543940 0.544810440
0.434862570 0.792321920 0.658791060
0.571299080 0.779953340 0.544721430
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)
0.84812661 0.30689633 0.06323059
0.84841266 0.38510188 0.44469479
0.09800214 0.30684591 0.19299894
0.09823668 0.38305023 0.31791642
0.85459886 0.54098791 0.43550925
0.10367293 0.53737117 0.30843876
0.84924929 0.45829657 0.06506332
0.84459499 0.22908583 0.44203530
0.09946197 0.45832149 0.19297528
0.09453081 0.22838821 0.31414521
0.33768295 0.65694293 0.52465626
0.84837295 0.30750891 0.56444717
0.84913805 0.38334881 0.93900749
0.09835641 0.30778569 0.69347234
0.09925894 0.38583632 0.81226588
0.84924615 0.53713470 0.94854015
0.09918376 0.54100570 0.82331279
0.84997585 0.46399524 0.56257929
0.84465580 0.22832443 0.94266195
0.09884802 0.46473451 0.69318966
0.09467769 0.22913988 0.81499669
0.34800155 0.30687549 0.06326958
0.34865541 0.38496393 0.44435593
0.59806568 0.30684444 0.19285552
0.59881887 0.38298159 0.31780293
0.35510316 0.53932881 0.43316530
0.60548294 0.53773682 0.30830361
0.34979864 0.45815482 0.06599612
0.34465208 0.22893447 0.44194055
0.60014290 0.45847017 0.19354162
0.59463071 0.22841647 0.31403086
0.34822015 0.30735420 0.56439254
0.34901823 0.38339919 0.93939672
0.59828606 0.30767438 0.69332127
0.59901265 0.38561606 0.81236802
0.34778149 0.53666488 0.95021234
0.59673206 0.53917838 0.82433867
0.34929229 0.46369630 0.56329332
0.34458419 0.22830033 0.94275745
0.59983723 0.46407245 0.69248280
0.59460027 0.22908487 0.81502213
0.60167317 0.65835091 0.74227072
0.36083292 0.59319288 0.51903384
0.11159238 0.58962929 0.21227866
0.33370835 0.17771369 0.54136029
0.08347312 0.17671580 0.21599569
0.36182533 0.58868424 0.04632692
0.12061482 0.59796420 0.74693707
0.33353971 0.17669748 0.04107962
0.08372888 0.17821859 0.71475434
0.84780141 0.59506177 0.52172021
0.61390147 0.58939377 0.21086740
0.83360010 0.17793656 0.54162866
0.58368933 0.17672940 0.21591523
0.86194553 0.58935899 0.04447670
0.59283600 0.59418508 0.74270393
0.83371660 0.17674779 0.04104982
0.58361526 0.17813170 0.71487878
0.01185287 0.59322134 0.15186660
0.93288404 0.17466880 0.60179440
0.18249381 0.17325244 0.15584809
0.26185765 0.59331506 0.10600812
0.02484275 0.62229243 0.73670687
0.93263952 0.17333734 0.10131980
0.18310422 0.17481165 0.65472147
0.94235818 0.62107708 0.52021408
0.51291670 0.59330410 0.15149745
0.43288596 0.17442875 0.60158391
0.68263916 0.17328643 0.15569378
0.76212497 0.59354695 0.10482697
0.43254563 0.17326076 0.10125728
0.68297214 0.17480081 0.65479240
0.45598419 0.72384551 0.63983476
0.46193394 0.68295582 0.63709454
0.80404646 0.67373442 0.72156865
0.37675199 0.67992120 0.39035857
0.55976570 0.68099136 0.87667801
0.13218666 0.66954394 0.54481044
0.43486257 0.79232192 0.65879106
0.57129908 0.77995334 0.54472143
position of ions in cartesian coordinates (Angst):
6.49927903 7.77251783 0.68524634
6.50147105 9.75316723 4.81927306
0.75100020 7.77124089 2.09157969
0.75279750 9.70120674 3.44534290
6.54887652 13.70116801 4.71972697
0.79445603 13.60956973 3.34263104
6.50788223 11.60691059 0.70510812
6.47221587 5.80187355 4.79045148
0.76218702 11.60754172 2.09132328
0.72439905 5.78420548 3.40447332
2.58769821 16.63786803 5.68583630
6.50116675 7.78803216 6.11706074
6.50702979 9.70876863 10.17626831
0.75371501 7.79504194 7.51534005
0.76063118 9.77176781 8.80273653
6.50785817 13.60358084 10.27957623
0.76005507 13.70161856 8.92245477
6.51344994 11.75123625 6.09681804
6.47268186 5.78259018 10.21587264
0.75748226 11.76995915 7.51227657
0.72552461 5.80324243 8.83233103
2.66677068 7.77199003 0.68566889
2.67178127 9.74967348 4.81560075
4.58303711 7.77120366 2.09002541
4.58880888 9.69946834 3.44411298
2.72119103 13.65914931 4.69432498
4.63987632 13.61883025 3.34116638
2.68054196 11.60332060 0.71521711
2.64110335 5.79804017 4.78942464
4.59895506 11.61130722 2.09746086
4.55671459 5.78492120 3.40323408
2.66844583 7.78411394 6.11646870
2.67456160 9.71004457 10.18048650
4.58472591 7.79222288 7.51370287
4.59029384 9.76618946 8.80384345
2.66508434 13.59168208 10.29769818
4.57281745 13.65533949 8.93357249
2.67666175 11.74366523 6.10455617
2.64058311 5.78197982 10.21690760
4.59661268 11.75319168 7.50461615
4.55648133 5.80184923 8.83260673
4.61068167 16.67352682 8.04418078
2.76509875 15.02332152 5.62490467
0.85514357 14.93306932 2.30051903
2.55724046 4.50081246 5.86686222
0.63966287 4.47553969 2.34080145
2.77270369 14.90913480 0.50205688
0.92428343 15.14416092 8.09475123
2.55594815 4.47507572 0.44519052
0.64162278 4.51359965 7.74597862
6.49678698 15.07065340 5.65401756
4.70438835 14.92710450 2.28522484
6.38796093 4.50645691 5.86977061
4.47286970 4.47588413 2.33992949
6.60517479 14.92622365 0.48200556
4.54296155 15.04845017 8.04887559
6.38885368 4.47634988 0.44486757
4.47230210 4.51139906 7.74732721
0.09082973 15.02404230 1.64581783
7.14878369 4.42369696 6.52180238
1.39846832 4.38782595 1.68896627
2.00664136 15.02641587 1.14883756
0.19037248 15.76030254 7.98388389
7.14690991 4.38997614 1.09802902
1.40314595 4.42731481 7.09538680
7.22138497 15.72952234 5.63769524
3.93053196 15.02613830 1.64181725
3.31724840 4.41761741 6.51952124
5.23113215 4.38868678 1.68729397
5.84023986 15.03228877 1.13603713
3.31464042 4.38803666 1.09735147
5.23368381 4.42704027 7.09615548
3.49425245 18.33225616 6.93405565
3.53984598 17.29667569 6.90435917
6.16148843 17.06313267 7.81982707
2.88708817 17.21982030 4.23041732
4.28954054 17.24692338 9.50078753
1.01295959 16.95700373 5.90425239
3.33239536 20.06650341 7.13949000
4.37792198 19.75325428 5.90328776
--------------------------------------------------------------------------------------------------------
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 810207. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9192. 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 2343
Maximum index for augmentation-charges 4216 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2097190E+04 (-0.1159951E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.94775459
-Hartree energ DENC = -36239.74392872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78211169
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02667136
eigenvalues EBANDS = -529.91033859
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.18962321 eV
energy without entropy = 2097.16295185 energy(sigma->0) = 2097.18073276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2236942E+04 (-0.2149584E+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 = 22056.94775459
-Hartree energ DENC = -36239.74392872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78211169
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00536571
eigenvalues EBANDS = -2766.83149734
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.75284119 eV
energy without entropy = -139.75820690 energy(sigma->0) = -139.75462976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3222642E+03 (-0.3184722E+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 = 22056.94775459
-Hartree energ DENC = -36239.74392872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78211169
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00011476
eigenvalues EBANDS = -3089.09043891
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.01703370 eV
energy without entropy = -462.01714847 energy(sigma->0) = -462.01707196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1369204E+02 (-0.1350247E+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 = 22056.94775459
-Hartree energ DENC = -36239.74392872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78211169
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02933538
eigenvalues EBANDS = -3102.75303313
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.70907807 eV
energy without entropy = -475.67974269 energy(sigma->0) = -475.69929961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.5067041E+00 (-0.5063055E+00)
number of electron 325.9999759 magnetization
augmentation part 12.3547514 magnetization
Broyden mixing:
rms(total) = 0.43400E+01 rms(broyden)= 0.43369E+01
rms(prec ) = 0.45456E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.94775459
-Hartree energ DENC = -36239.74392872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78211169
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02982877
eigenvalues EBANDS = -3103.25924384
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.21578217 eV
energy without entropy = -476.18595340 energy(sigma->0) = -476.20583925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1968042E+02 (-0.1943762E+02)
number of electron 325.9999805 magnetization
augmentation part 7.8864624 magnetization
Broyden mixing:
rms(total) = 0.40901E+01 rms(broyden)= 0.40882E+01
rms(prec ) = 0.44886E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5428
0.5428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.94775459
-Hartree energ DENC = -36627.15324368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.09536020
PAW double counting = 19955.95492723 -19287.56831833
entropy T*S EENTRO = 0.01937124
eigenvalues EBANDS = -2716.71308743
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.53536197 eV
energy without entropy = -456.55473321 energy(sigma->0) = -456.54181905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.4217802E+01 (-0.4279626E+01)
number of electron 325.9999786 magnetization
augmentation part 9.6092772 magnetization
Broyden mixing:
rms(total) = 0.21944E+01 rms(broyden)= 0.21919E+01
rms(prec ) = 0.23362E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7631
1.1615 0.3648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.94775459
-Hartree energ DENC = -36665.73218313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.51491444
PAW double counting = 23598.49443311 -22928.06239011
entropy T*S EENTRO = -0.02185307
eigenvalues EBANDS = -2674.34010987
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.31755983 eV
energy without entropy = -452.29570676 energy(sigma->0) = -452.31027548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.6963634E+01 (-0.9848650E+00)
number of electron 325.9999778 magnetization
augmentation part 9.5125067 magnetization
Broyden mixing:
rms(total) = 0.11370E+01 rms(broyden)= 0.11363E+01
rms(prec ) = 0.12357E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0756
0.3929 0.9571 1.8769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.94775459
-Hartree energ DENC = -36711.19022433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.36218916
PAW double counting = 29092.84260801 -28423.34806128
entropy T*S EENTRO = -0.05989661
eigenvalues EBANDS = -2625.79016910
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35392536 eV
energy without entropy = -445.29402875 energy(sigma->0) = -445.33395982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1046292E+01 (-0.3978009E+01)
number of electron 325.9999754 magnetization
augmentation part 8.8864802 magnetization
Broyden mixing:
rms(total) = 0.10136E+01 rms(broyden)= 0.10051E+01
rms(prec ) = 0.10541E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8872
1.8451 0.9712 0.3662 0.3662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.94775459
-Hartree energ DENC = -36738.86501660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.07064148
PAW double counting = 34392.02427001 -33723.44228087
entropy T*S EENTRO = 0.02883765
eigenvalues EBANDS = -2604.04629786
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.40021740 eV
energy without entropy = -446.42905505 energy(sigma->0) = -446.40982995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6817797E+00 (-0.1661704E+00)
number of electron 325.9999759 magnetization
augmentation part 8.9070303 magnetization
Broyden mixing:
rms(total) = 0.85646E+00 rms(broyden)= 0.85603E+00
rms(prec ) = 0.89595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9828
1.5324 0.4029 1.0307 1.0307 0.9175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.94775459
-Hartree energ DENC = -36740.49333893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.15468402
PAW double counting = 34491.18323879 -33822.34045379
entropy T*S EENTRO = 0.02607117
eigenvalues EBANDS = -2602.07826773
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71843768 eV
energy without entropy = -445.74450885 energy(sigma->0) = -445.72712807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1140283E+01 (-0.1288137E+00)
number of electron 325.9999757 magnetization
augmentation part 8.9762475 magnetization
Broyden mixing:
rms(total) = 0.51306E+00 rms(broyden)= 0.51293E+00
rms(prec ) = 0.55370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2373
2.2534 2.2534 1.0357 0.4059 0.7377 0.7377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.94775459
-Hartree energ DENC = -36739.86016053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.73784652
PAW double counting = 33880.04198273 -33210.55628904
entropy T*S EENTRO = 0.00346185
eigenvalues EBANDS = -2601.77462455
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.57815421 eV
energy without entropy = -444.58161607 energy(sigma->0) = -444.57930816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2236890E+01 (-0.2611861E+01)
number of electron 325.9999788 magnetization
augmentation part 9.7438901 magnetization
Broyden mixing:
rms(total) = 0.15139E+01 rms(broyden)= 0.15046E+01
rms(prec ) = 0.16381E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0009
2.2940 1.1437 1.1437 0.8207 0.8207 0.3916 0.3916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.94775459
-Hartree energ DENC = -36758.32389980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.18173076
PAW double counting = 34098.26615921 -33428.34673895
entropy T*S EENTRO = -0.00890475
eigenvalues EBANDS = -2586.41301913
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.81504387 eV
energy without entropy = -446.80613912 energy(sigma->0) = -446.81207562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2677614E+01 (-0.1190575E+00)
number of electron 325.9999762 magnetization
augmentation part 9.1538802 magnetization
Broyden mixing:
rms(total) = 0.15884E+00 rms(broyden)= 0.11877E+00
rms(prec ) = 0.12376E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9603
2.3308 1.1295 1.1295 0.8338 0.7576 0.7576 0.3991 0.3445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.94775459
-Hartree energ DENC = -36754.11684148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02119280
PAW double counting = 34759.58688072 -34090.00280738
entropy T*S EENTRO = -0.02389717
eigenvalues EBANDS = -2588.43158573
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13742944 eV
energy without entropy = -444.11353227 energy(sigma->0) = -444.12946372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1972742E+00 (-0.3818920E-01)
number of electron 325.9999761 magnetization
augmentation part 9.0888067 magnetization
Broyden mixing:
rms(total) = 0.14289E+00 rms(broyden)= 0.13958E+00
rms(prec ) = 0.15904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9577
2.2810 1.3456 0.9140 0.9140 1.0803 0.6414 0.6414 0.4008 0.4008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.94775459
-Hartree energ DENC = -36756.99873046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08825698
PAW double counting = 34897.36148270 -34227.83834291
entropy T*S EENTRO = -0.02728435
eigenvalues EBANDS = -2585.74971443
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33470368 eV
energy without entropy = -444.30741933 energy(sigma->0) = -444.32560889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.3310480E-02 (-0.1443055E-02)
number of electron 325.9999762 magnetization
augmentation part 9.1147682 magnetization
Broyden mixing:
rms(total) = 0.75849E-01 rms(broyden)= 0.75815E-01
rms(prec ) = 0.86883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0032
2.1764 1.1065 1.1065 1.4131 1.2504 0.7254 0.7254 0.7428 0.3927 0.3927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.94775459
-Hartree energ DENC = -36759.58536845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13491534
PAW double counting = 34900.93672911 -34231.39430922
entropy T*S EENTRO = -0.02708307
eigenvalues EBANDS = -2583.22590571
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33139320 eV
energy without entropy = -444.30431013 energy(sigma->0) = -444.32236551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) : 0.2430598E-02 (-0.3280060E-02)
number of electron 325.9999764 magnetization
augmentation part 9.1512416 magnetization
Broyden mixing:
rms(total) = 0.28421E-01 rms(broyden)= 0.27171E-01
rms(prec ) = 0.29237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1154
2.3984 2.3984 1.3788 0.9940 0.9940 1.0015 1.0015 0.6599 0.6599 0.3914
0.3914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.94775459
-Hartree energ DENC = -36762.88900504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17952309
PAW double counting = 34871.29159026 -34201.71673762
entropy T*S EENTRO = -0.01862408
eigenvalues EBANDS = -2580.00533801
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32896260 eV
energy without entropy = -444.31033852 energy(sigma->0) = -444.32275457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.8659593E-02 (-0.1283087E-02)
number of electron 325.9999765 magnetization
augmentation part 9.1660463 magnetization
Broyden mixing:
rms(total) = 0.46144E-01 rms(broyden)= 0.45771E-01
rms(prec ) = 0.50095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1231
2.6092 2.6092 1.2680 1.2680 0.9537 0.9537 0.8414 0.8414 0.6744 0.6744
0.3919 0.3919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.94775459
-Hartree energ DENC = -36768.04089248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31787410
PAW double counting = 34879.67702754 -34210.08361765
entropy T*S EENTRO = -0.02110760
eigenvalues EBANDS = -2575.01653489
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33762219 eV
energy without entropy = -444.31651460 energy(sigma->0) = -444.33058633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.7163541E-03 (-0.4406060E-03)
number of electron 325.9999764 magnetization
augmentation part 9.1522576 magnetization
Broyden mixing:
rms(total) = 0.14243E-01 rms(broyden)= 0.14116E-01
rms(prec ) = 0.15564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0803
2.5969 2.5969 1.1783 1.1783 0.9870 0.9870 0.8814 0.8814 0.6476 0.6476
0.6779 0.3918 0.3918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.94775459
-Hartree energ DENC = -36768.77809350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34819471
PAW double counting = 34892.81716291 -34223.23382354
entropy T*S EENTRO = -0.01869126
eigenvalues EBANDS = -2574.30128396
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33690584 eV
energy without entropy = -444.31821458 energy(sigma->0) = -444.33067542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.9071468E-03 (-0.2322746E-03)
number of electron 325.9999764 magnetization
augmentation part 9.1475475 magnetization
Broyden mixing:
rms(total) = 0.87827E-02 rms(broyden)= 0.86370E-02
rms(prec ) = 0.95566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0830
2.6970 2.2915 0.9329 0.9329 1.0261 1.0261 1.2357 1.2357 0.8330 0.8330
0.6676 0.6676 0.3918 0.3918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.94775459
-Hartree energ DENC = -36769.15016326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35830412
PAW double counting = 34897.70391228 -34228.12767379
entropy T*S EENTRO = -0.01873816
eigenvalues EBANDS = -2573.93308296
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33781299 eV
energy without entropy = -444.31907482 energy(sigma->0) = -444.33156693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.7621904E-03 (-0.3045796E-04)
number of electron 325.9999764 magnetization
augmentation part 9.1482695 magnetization
Broyden mixing:
rms(total) = 0.50665E-02 rms(broyden)= 0.50652E-02
rms(prec ) = 0.59644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
2.4646 2.2552 2.2552 1.4572 1.1504 1.1504 0.9812 0.9812 0.8708 0.7910
0.7910 0.6621 0.6621 0.3918 0.3918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.94775459
-Hartree energ DENC = -36769.93101864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37964072
PAW double counting = 34902.52956430 -34232.95628294
entropy T*S EENTRO = -0.01867304
eigenvalues EBANDS = -2573.17143437
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33857518 eV
energy without entropy = -444.31990214 energy(sigma->0) = -444.33235083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1576086E-02 (-0.2381539E-04)
number of electron 325.9999764 magnetization
augmentation part 9.1489951 magnetization
Broyden mixing:
rms(total) = 0.27801E-02 rms(broyden)= 0.27753E-02
rms(prec ) = 0.35131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1763
3.0292 2.5099 1.7724 1.7724 1.0423 1.0423 0.9372 0.9372 1.1389 0.8993
0.8993 0.7318 0.6629 0.6629 0.3918 0.3918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.94775459
-Hartree energ DENC = -36771.01430790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38962240
PAW double counting = 34893.15873610 -34223.58616859
entropy T*S EENTRO = -0.01860292
eigenvalues EBANDS = -2572.09905914
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34015126 eV
energy without entropy = -444.32154834 energy(sigma->0) = -444.33395029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.8900873E-03 (-0.1314806E-04)
number of electron 325.9999764 magnetization
augmentation part 9.1540348 magnetization
Broyden mixing:
rms(total) = 0.10683E-01 rms(broyden)= 0.10632E-01
rms(prec ) = 0.11884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1617
2.8637 2.5502 1.8180 1.5014 1.5014 1.0890 1.0890 0.9913 0.9913 0.8947
0.8947 0.3918 0.3918 0.6790 0.6790 0.7115 0.7115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.94775459
-Hartree energ DENC = -36771.64941944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38975001
PAW double counting = 34882.98587537 -34213.41068539
entropy T*S EENTRO = -0.01864999
eigenvalues EBANDS = -2571.46754069
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34104135 eV
energy without entropy = -444.32239136 energy(sigma->0) = -444.33482468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1907311E-03 (-0.1041442E-04)
number of electron 325.9999764 magnetization
augmentation part 9.1504978 magnetization
Broyden mixing:
rms(total) = 0.27839E-02 rms(broyden)= 0.26739E-02
rms(prec ) = 0.30795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1520
3.0147 2.3204 1.8948 1.8948 1.1091 1.1091 1.0102 1.0102 1.0704 0.8861
0.8861 0.8760 0.8760 0.3918 0.3918 0.6653 0.6653 0.6635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.94775459
-Hartree energ DENC = -36771.84486361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39210963
PAW double counting = 34885.07297296 -34215.49933373
entropy T*S EENTRO = -0.01857123
eigenvalues EBANDS = -2571.27317490
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34123208 eV
energy without entropy = -444.32266085 energy(sigma->0) = -444.33504167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.2729858E-03 (-0.5844413E-05)
number of electron 325.9999764 magnetization
augmentation part 9.1495929 magnetization
Broyden mixing:
rms(total) = 0.19993E-02 rms(broyden)= 0.19812E-02
rms(prec ) = 0.22793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1723
3.0529 2.6248 2.0167 1.3366 1.3366 1.3186 1.3186 0.9792 0.9792 1.0348
1.0348 0.3918 0.3918 0.8662 0.8065 0.8065 0.6705 0.6705 0.6374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.94775459
-Hartree energ DENC = -36771.99917725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39436183
PAW double counting = 34888.06234361 -34218.48895199
entropy T*S EENTRO = -0.01861694
eigenvalues EBANDS = -2571.12109313
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34150507 eV
energy without entropy = -444.32288813 energy(sigma->0) = -444.33529942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.4013143E-03 (-0.1027416E-04)
number of electron 325.9999764 magnetization
augmentation part 9.1496986 magnetization
Broyden mixing:
rms(total) = 0.12508E-02 rms(broyden)= 0.12483E-02
rms(prec ) = 0.14913E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2453
3.9940 2.5940 2.3607 1.5882 1.5882 1.2524 1.2524 0.9825 0.9825 1.0523
1.0523 0.3918 0.3918 0.9185 0.9185 0.8061 0.8061 0.6682 0.6682 0.6372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.94775459
-Hartree energ DENC = -36772.39016041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39685210
PAW double counting = 34888.10071626 -34218.52626202
entropy T*S EENTRO = -0.01861621
eigenvalues EBANDS = -2570.73406490
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34190638 eV
energy without entropy = -444.32329017 energy(sigma->0) = -444.33570098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.2931141E-03 (-0.3855508E-05)
number of electron 325.9999764 magnetization
augmentation part 9.1488130 magnetization
Broyden mixing:
rms(total) = 0.14872E-02 rms(broyden)= 0.14706E-02
rms(prec ) = 0.16809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3173
5.3969 2.5505 2.5505 1.8603 1.8603 1.1864 1.1864 0.9815 0.9815 1.0350
1.0350 1.0017 0.3918 0.3918 0.8734 0.8734 0.7489 0.7489 0.6701 0.6701
0.6684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.94775459
-Hartree energ DENC = -36772.71252182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39909899
PAW double counting = 34888.24886186 -34218.67500566
entropy T*S EENTRO = -0.01864292
eigenvalues EBANDS = -2570.41361874
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34219949 eV
energy without entropy = -444.32355658 energy(sigma->0) = -444.33598519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.8500525E-04 (-0.1685707E-05)
number of electron 325.9999764 magnetization
augmentation part 9.1489674 magnetization
Broyden mixing:
rms(total) = 0.11397E-02 rms(broyden)= 0.11396E-02
rms(prec ) = 0.12695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3531
6.1077 2.7481 2.1559 2.1559 1.6537 1.2608 1.2608 1.2740 0.9716 0.9716
1.0425 1.0425 0.9710 0.9710 0.3918 0.3918 0.7871 0.7871 0.8157 0.6678
0.6678 0.6713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.94775459
-Hartree energ DENC = -36772.85663108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39920320
PAW double counting = 34888.75334970 -34219.17933279
entropy T*S EENTRO = -0.01864356
eigenvalues EBANDS = -2570.26985877
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34228450 eV
energy without entropy = -444.32364094 energy(sigma->0) = -444.33606998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.3388869E-04 (-0.2742338E-06)
number of electron 325.9999764 magnetization
augmentation part 9.1494887 magnetization
Broyden mixing:
rms(total) = 0.27291E-03 rms(broyden)= 0.25202E-03
rms(prec ) = 0.29367E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3931
6.6291 2.6927 2.6927 2.0212 2.0212 1.2356 1.2356 0.9782 0.9782 1.0521
1.0521 1.1308 1.1308 0.3918 0.3918 1.0184 0.9108 0.9108 0.7819 0.7819
0.6685 0.6685 0.6658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.94775459
-Hartree energ DENC = -36772.89844218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39808368
PAW double counting = 34888.16509538 -34218.59059987
entropy T*S EENTRO = -0.01862586
eigenvalues EBANDS = -2570.22745833
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34231839 eV
energy without entropy = -444.32369253 energy(sigma->0) = -444.33610977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.2800249E-04 (-0.2862237E-06)
number of electron 325.9999764 magnetization
augmentation part 9.1497309 magnetization
Broyden mixing:
rms(total) = 0.40734E-03 rms(broyden)= 0.40409E-03
rms(prec ) = 0.45877E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4078
6.9195 2.7841 2.7841 1.8342 1.8342 1.4334 1.2276 1.2276 1.2823 1.2823
0.9741 0.9741 1.0282 1.0282 0.9797 0.9797 0.3918 0.3918 0.8692 0.7795
0.7795 0.6684 0.6684 0.6658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.94775459
-Hartree energ DENC = -36772.93270576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39818209
PAW double counting = 34888.23632333 -34218.66171301
entropy T*S EENTRO = -0.01861722
eigenvalues EBANDS = -2570.19344462
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34234639 eV
energy without entropy = -444.32372917 energy(sigma->0) = -444.33614065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1321113E-04 (-0.8443758E-07)
number of electron 325.9999764 magnetization
augmentation part 9.1496864 magnetization
Broyden mixing:
rms(total) = 0.31626E-03 rms(broyden)= 0.31625E-03
rms(prec ) = 0.35797E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4453
7.2597 2.9835 2.9835 2.2348 1.7918 1.7918 1.2199 1.2199 0.9759 0.9759
1.0436 1.0436 1.2306 1.2306 0.3918 0.3918 0.9616 0.9616 0.9455 0.9455
0.6683 0.6683 0.7741 0.7741 0.6657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.94775459
-Hartree energ DENC = -36772.94542086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39832403
PAW double counting = 34888.41422470 -34218.83980608
entropy T*S EENTRO = -0.01861821
eigenvalues EBANDS = -2570.18069199
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34235960 eV
energy without entropy = -444.32374139 energy(sigma->0) = -444.33615353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.9740412E-05 (-0.1000218E-06)
number of electron 325.9999764 magnetization
augmentation part 9.1496864 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.94775459
-Hartree energ DENC = -36772.95198338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39823861
PAW double counting = 34888.47200662 -34218.89773442
entropy T*S EENTRO = -0.01862046
eigenvalues EBANDS = -2570.17390511
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34236934 eV
energy without entropy = -444.32374888 energy(sigma->0) = -444.33616252
--------------------------------------------------------------------------------------------------------
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 -89.6091 2 -89.6547 3 -89.6095 4 -89.6202 5 -89.7435
6 -89.7603 7 -89.4823 8 -89.9542 9 -89.4838 10 -89.9469
11 -90.5095 12 -89.5826 13 -89.6224 14 -89.5887 15 -89.6698
16 -89.7439 17 -89.7540 18 -89.5930 19 -89.9436 20 -89.6068
21 -89.9547 22 -89.6075 23 -89.6646 24 -89.6092 25 -89.6200
26 -89.8771 27 -89.7286 28 -89.4570 29 -89.9566 30 -89.4730
31 -89.9466 32 -89.5859 33 -89.6220 34 -89.5873 35 -89.6681
36 -89.6923 37 -89.8584 38 -89.6231 39 -89.9440 40 -89.6237
41 -89.9534 42 -90.4432 43 -76.5527 44 -76.5922 45 -76.7466
46 -76.7505 47 -76.5224 48 -76.3039 49 -76.7499 50 -76.7500
51 -76.3025 52 -76.5479 53 -76.7438 54 -76.7477 55 -76.5615
56 -76.5123 57 -76.7489 58 -76.7447 59 -39.7970 60 -40.0539
61 -40.0866 62 -39.7450 63 -40.3619 64 -40.0823 65 -40.0583
66 -40.1760 67 -39.7194 68 -40.0589 69 -40.0830 70 -39.7277
71 -40.0849 72 -40.0529 73 -38.5524 74 -68.3191 75 -80.7954
76 -80.5633 77 -80.5253 78 -81.0120 79 -79.8118 80 -79.6282
E-fermi : -0.5917 XC(G=0): -5.5600 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2736 2.00000
2 -25.1108 2.00000
3 -24.6242 2.00000
4 -24.5329 2.00000
5 -23.9429 2.00000
6 -21.4873 2.00000
7 -21.4439 2.00000
8 -21.3633 2.00000
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10 -20.9546 2.00000
11 -20.9513 2.00000
12 -20.9503 2.00000
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14 -20.7918 2.00000
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16 -20.6988 2.00000
17 -20.6124 2.00000
18 -20.5691 2.00000
19 -20.5415 2.00000
20 -20.5145 2.00000
21 -20.4536 2.00000
22 -20.2153 2.00000
23 -16.4316 2.00000
24 -12.1290 2.00000
25 -11.4624 2.00000
26 -11.1403 2.00000
27 -11.0519 2.00000
28 -10.7509 2.00000
29 -10.7382 2.00000
30 -10.5029 2.00000
31 -10.4333 2.00000
32 -10.2333 2.00000
33 -10.2078 2.00000
34 -10.1021 2.00000
35 -10.0878 2.00000
36 -10.0006 2.00000
37 -9.9962 2.00000
38 -9.8592 2.00000
39 -9.8225 2.00000
40 -9.8097 2.00000
41 -9.5231 2.00000
42 -9.4819 2.00000
43 -9.4135 2.00000
44 -9.3956 2.00000
45 -9.2629 2.00000
46 -9.1523 2.00000
47 -9.0842 2.00000
48 -8.9312 2.00000
49 -8.8545 2.00000
50 -8.6921 2.00000
51 -8.6341 2.00000
52 -8.5038 2.00000
53 -8.4552 2.00000
54 -8.2585 2.00000
55 -8.1589 2.00000
56 -8.0249 2.00000
57 -7.9213 2.00000
58 -7.7788 2.00000
59 -7.6035 2.00000
60 -7.5710 2.00000
61 -7.4798 2.00000
62 -7.4430 2.00000
63 -7.3970 2.00000
64 -7.3711 2.00000
65 -7.0876 2.00000
66 -7.0240 2.00000
67 -6.9518 2.00000
68 -6.8933 2.00000
69 -6.8460 2.00000
70 -6.7978 2.00000
71 -6.7393 2.00000
72 -6.6848 2.00000
73 -6.6090 2.00000
74 -6.6008 2.00000
75 -6.5346 2.00000
76 -6.4615 2.00000
77 -6.3559 2.00000
78 -6.3203 2.00000
79 -6.1824 2.00000
80 -6.1100 2.00000
81 -6.0465 2.00000
82 -5.9017 2.00000
83 -5.7998 2.00000
84 -5.7183 2.00000
85 -5.6225 2.00000
86 -5.5574 2.00000
87 -5.5132 2.00000
88 -5.4984 2.00000
89 -5.4712 2.00000
90 -5.4274 2.00000
91 -5.3448 2.00000
92 -5.2233 2.00000
93 -5.2103 2.00000
94 -5.1294 2.00000
95 -5.0259 2.00000
96 -4.9244 2.00000
97 -4.8980 2.00000
98 -4.8212 2.00000
99 -4.7746 2.00000
100 -4.7731 2.00000
101 -4.7369 2.00000
102 -4.7263 2.00000
103 -4.5895 2.00000
104 -4.5561 2.00000
105 -4.5047 2.00000
106 -4.4704 2.00000
107 -4.4510 2.00000
108 -4.4236 2.00000
109 -4.4043 2.00000
110 -4.3868 2.00000
111 -4.3492 2.00000
112 -4.3019 2.00000
113 -4.2642 2.00000
114 -4.2129 2.00000
115 -4.1913 2.00000
116 -4.1649 2.00000
117 -4.1472 2.00000
118 -4.0810 2.00000
119 -3.9901 2.00000
120 -3.9688 2.00000
121 -3.9316 2.00000
122 -3.8933 2.00000
123 -3.8623 2.00000
124 -3.8525 2.00000
125 -3.7765 2.00000
126 -3.5495 2.00000
127 -3.5009 2.00000
128 -3.4866 2.00000
129 -3.4777 2.00000
130 -3.3907 2.00000
131 -3.3267 2.00000
132 -3.2830 2.00000
133 -3.2489 2.00000
134 -3.2258 2.00000
135 -3.2160 2.00000
136 -2.9632 2.00000
137 -2.9240 2.00000
138 -2.5804 2.00000
139 -2.4377 2.00000
140 -2.4128 2.00000
141 -2.3282 2.00000
142 -2.2536 2.00000
143 -2.2324 2.00000
144 -2.1132 2.00000
145 -2.1015 2.00000
146 -2.0941 2.00000
147 -2.0605 2.00000
148 -2.0344 2.00000
149 -2.0212 2.00000
150 -2.0086 2.00000
151 -1.9911 2.00000
152 -1.9329 2.00000
153 -1.8594 2.00000
154 -1.8431 2.00000
155 -1.7301 2.00000
156 -1.7147 2.00000
157 -1.5770 2.00000
158 -1.5479 2.00000
159 -1.4343 2.00000
160 -1.2223 2.00008
161 -1.0264 2.00878
162 -0.7642 2.00865
163 -0.5221 0.44866
164 -0.4433 0.05270
165 0.5356 -0.00000
166 0.8561 -0.00000
167 0.8618 -0.00000
168 0.9275 -0.00000
169 0.9342 -0.00000
170 0.9394 -0.00000
171 1.1071 -0.00000
172 1.1333 -0.00000
173 1.1625 -0.00000
174 1.2244 -0.00000
175 1.2763 -0.00000
176 1.4341 -0.00000
177 1.4489 -0.00000
178 1.5978 -0.00000
179 1.7526 -0.00000
180 1.7912 -0.00000
181 1.9146 -0.00000
182 1.9202 -0.00000
183 2.2907 -0.00000
184 2.2970 -0.00000
185 2.3743 -0.00000
186 2.4497 -0.00000
187 2.4564 -0.00000
188 2.4935 -0.00000
189 2.6175 -0.00000
190 2.6685 -0.00000
191 2.6857 -0.00000
192 2.7123 -0.00000
193 2.7405 -0.00000
194 2.7633 -0.00000
195 2.7711 -0.00000
196 3.0369 -0.00000
197 3.0420 -0.00000
198 3.1106 -0.00000
199 3.2019 -0.00000
200 3.3845 -0.00000
201 3.4009 -0.00000
202 3.4088 -0.00000
203 3.4225 -0.00000
204 3.4442 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2722 2.00000
2 -25.1109 2.00000
3 -24.6236 2.00000
4 -24.5325 2.00000
5 -23.9426 2.00000
6 -21.3302 2.00000
7 -21.3278 2.00000
8 -21.2970 2.00000
9 -21.2947 2.00000
10 -21.1998 2.00000
11 -21.1802 2.00000
12 -20.8917 2.00000
13 -20.6851 2.00000
14 -20.6378 2.00000
15 -20.6356 2.00000
16 -20.6332 2.00000
17 -20.5957 2.00000
18 -20.5931 2.00000
19 -20.5605 2.00000
20 -20.5404 2.00000
21 -20.3880 2.00000
22 -20.3588 2.00000
23 -16.4311 2.00000
24 -11.6049 2.00000
25 -11.5929 2.00000
26 -11.0104 2.00000
27 -10.9643 2.00000
28 -10.7943 2.00000
29 -10.7107 2.00000
30 -10.6005 2.00000
31 -10.5841 2.00000
32 -10.5571 2.00000
33 -10.4191 2.00000
34 -10.3599 2.00000
35 -10.2889 2.00000
36 -10.1463 2.00000
37 -10.0812 2.00000
38 -10.0512 2.00000
39 -10.0179 2.00000
40 -9.6055 2.00000
41 -9.5670 2.00000
42 -9.4526 2.00000
43 -9.3885 2.00000
44 -9.3280 2.00000
45 -9.2610 2.00000
46 -9.1662 2.00000
47 -9.1627 2.00000
48 -9.1188 2.00000
49 -9.0830 2.00000
50 -8.5805 2.00000
51 -8.4754 2.00000
52 -8.4287 2.00000
53 -8.2235 2.00000
54 -8.2188 2.00000
55 -8.1422 2.00000
56 -8.0703 2.00000
57 -7.9481 2.00000
58 -7.8308 2.00000
59 -7.6151 2.00000
60 -7.3461 2.00000
61 -7.3346 2.00000
62 -7.2957 2.00000
63 -7.2847 2.00000
64 -7.1923 2.00000
65 -7.1549 2.00000
66 -7.1176 2.00000
67 -6.9636 2.00000
68 -6.8804 2.00000
69 -6.8388 2.00000
70 -6.6438 2.00000
71 -6.5349 2.00000
72 -6.4416 2.00000
73 -6.4244 2.00000
74 -6.3229 2.00000
75 -6.3001 2.00000
76 -6.1647 2.00000
77 -5.9582 2.00000
78 -5.8454 2.00000
79 -5.8114 2.00000
80 -5.7680 2.00000
81 -5.7428 2.00000
82 -5.7182 2.00000
83 -5.6646 2.00000
84 -5.6398 2.00000
85 -5.5868 2.00000
86 -5.5203 2.00000
87 -5.4300 2.00000
88 -5.4005 2.00000
89 -5.2435 2.00000
90 -5.2350 2.00000
91 -5.2223 2.00000
92 -5.1911 2.00000
93 -5.1461 2.00000
94 -5.1296 2.00000
95 -5.0922 2.00000
96 -4.9853 2.00000
97 -4.9555 2.00000
98 -4.8940 2.00000
99 -4.8792 2.00000
100 -4.8357 2.00000
101 -4.7821 2.00000
102 -4.7601 2.00000
103 -4.7476 2.00000
104 -4.6962 2.00000
105 -4.6734 2.00000
106 -4.6551 2.00000
107 -4.5532 2.00000
108 -4.4940 2.00000
109 -4.4525 2.00000
110 -4.3888 2.00000
111 -4.3617 2.00000
112 -4.3227 2.00000
113 -4.3036 2.00000
114 -4.2682 2.00000
115 -4.2184 2.00000
116 -4.1381 2.00000
117 -4.1157 2.00000
118 -4.1013 2.00000
119 -4.0750 2.00000
120 -4.0097 2.00000
121 -3.9944 2.00000
122 -3.9269 2.00000
123 -3.8654 2.00000
124 -3.8325 2.00000
125 -3.7487 2.00000
126 -3.7141 2.00000
127 -3.6718 2.00000
128 -3.6422 2.00000
129 -3.5981 2.00000
130 -3.5851 2.00000
131 -3.4660 2.00000
132 -3.4171 2.00000
133 -3.2518 2.00000
134 -3.2143 2.00000
135 -3.1312 2.00000
136 -3.1079 2.00000
137 -3.0362 2.00000
138 -3.0334 2.00000
139 -2.8745 2.00000
140 -2.8593 2.00000
141 -2.8496 2.00000
142 -2.8001 2.00000
143 -2.6909 2.00000
144 -2.6457 2.00000
145 -2.5743 2.00000
146 -2.4894 2.00000
147 -2.4187 2.00000
148 -2.2509 2.00000
149 -2.1037 2.00000
150 -2.1000 2.00000
151 -2.0320 2.00000
152 -1.9971 2.00000
153 -1.9729 2.00000
154 -1.9457 2.00000
155 -1.9295 2.00000
156 -1.8135 2.00000
157 -1.8057 2.00000
158 -1.7165 2.00000
159 -1.6927 2.00000
160 -1.6295 2.00000
161 -1.6241 2.00000
162 -1.4830 2.00000
163 -1.4723 2.00000
164 -0.5216 0.44547
165 0.5990 -0.00000
166 0.6035 -0.00000
167 1.0726 -0.00000
168 1.0741 -0.00000
169 1.7650 -0.00000
170 1.7837 -0.00000
171 1.8357 -0.00000
172 1.8422 -0.00000
173 1.8595 -0.00000
174 1.8712 -0.00000
175 2.0196 -0.00000
176 2.0247 -0.00000
177 2.2147 -0.00000
178 2.2267 -0.00000
179 2.4151 -0.00000
180 2.4194 -0.00000
181 2.4873 -0.00000
182 2.4972 -0.00000
183 2.5900 -0.00000
184 2.6002 -0.00000
185 2.6105 -0.00000
186 2.6234 -0.00000
187 2.6319 -0.00000
188 2.6400 -0.00000
189 2.8284 -0.00000
190 2.8297 -0.00000
191 2.8602 -0.00000
192 2.8697 -0.00000
193 3.0405 -0.00000
194 3.0575 -0.00000
195 3.5622 -0.00000
196 3.5682 -0.00000
197 3.6388 -0.00000
198 3.6506 -0.00000
199 3.7174 -0.00000
200 3.7212 -0.00000
201 3.7348 -0.00000
202 3.7429 -0.00000
203 3.8453 -0.00000
204 3.8606 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2729 2.00000
2 -25.1102 2.00000
3 -24.6239 2.00000
4 -24.5327 2.00000
5 -23.9425 2.00000
6 -21.4709 2.00000
7 -21.4612 2.00000
8 -21.3628 2.00000
9 -20.9547 2.00000
10 -20.9540 2.00000
11 -20.9518 2.00000
12 -20.9505 2.00000
13 -20.8921 2.00000
14 -20.7917 2.00000
15 -20.7614 2.00000
16 -20.7032 2.00000
17 -20.6124 2.00000
18 -20.5690 2.00000
19 -20.5351 2.00000
20 -20.4923 2.00000
21 -20.4741 2.00000
22 -20.2168 2.00000
23 -16.4316 2.00000
24 -11.8794 2.00000
25 -11.8500 2.00000
26 -11.2486 2.00000
27 -11.2208 2.00000
28 -10.6476 2.00000
29 -10.5821 2.00000
30 -10.3077 2.00000
31 -10.1978 2.00000
32 -10.1053 2.00000
33 -10.1019 2.00000
34 -10.0414 2.00000
35 -9.9918 2.00000
36 -9.9417 2.00000
37 -9.9235 2.00000
38 -9.8972 2.00000
39 -9.8620 2.00000
40 -9.8329 2.00000
41 -9.8201 2.00000
42 -9.5405 2.00000
43 -9.4990 2.00000
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50 -8.6941 2.00000
51 -8.5806 2.00000
52 -8.5486 2.00000
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54 -8.2102 2.00000
55 -8.0903 2.00000
56 -8.0403 2.00000
57 -8.0363 2.00000
58 -7.9668 2.00000
59 -7.7181 2.00000
60 -7.5109 2.00000
61 -7.4959 2.00000
62 -7.3969 2.00000
63 -7.2574 2.00000
64 -7.0841 2.00000
65 -7.0044 2.00000
66 -6.9801 2.00000
67 -6.8392 2.00000
68 -6.7919 2.00000
69 -6.7300 2.00000
70 -6.6601 2.00000
71 -6.6219 2.00000
72 -6.6158 2.00000
73 -6.6035 2.00000
74 -6.5813 2.00000
75 -6.5483 2.00000
76 -6.4051 2.00000
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78 -6.3448 2.00000
79 -6.2177 2.00000
80 -6.1547 2.00000
81 -6.0262 2.00000
82 -5.9289 2.00000
83 -5.8749 2.00000
84 -5.8124 2.00000
85 -5.7595 2.00000
86 -5.5386 2.00000
87 -5.5074 2.00000
88 -5.4971 2.00000
89 -5.4289 2.00000
90 -5.2779 2.00000
91 -5.2156 2.00000
92 -5.2068 2.00000
93 -5.1940 2.00000
94 -5.1889 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28017.28128-33425.31470 27464.91567 62.54489 -52.81755 -134.36161
Hartree 32446.59464-27154.01842 31480.37235 58.51849 -66.64533 -84.32134
E(xc) -1327.91999 -1329.48217 -1327.33563 0.09220 0.00147 -0.20168
Local -64712.15546 56301.95097-63173.28169 -136.31343 126.35939 196.47293
n-local 896.75061 906.62570 908.99116 -2.81076 2.29573 0.38027
augment -26.08988 -17.56629 -26.05816 1.70706 -1.35776 5.07843
Kinetic 4557.93935 4555.67100 4507.74381 15.69473 -8.26537 15.79983
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0427945 -17.5772592 -20.0958270 -0.5668169 -0.4294102 -1.1531716
in kB -2.3178706 -13.3896036 -15.3081408 -0.4317769 -0.3271063 -0.8784367
external PRESSURE = -10.3385383 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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-.467E+02 -.442E+03 -.221E+02 0.689E+02 0.463E+03 0.281E+02 -.222E+02 -.211E+02 -.603E+01 -.633E-04 -.142E-02 0.142E-04
0.258E+02 0.618E+03 0.504E+02 -.494E+02 -.638E+03 -.566E+02 0.236E+02 0.209E+02 0.618E+01 -.590E-04 0.978E-03 0.355E-04
0.261E+02 0.620E+03 -.501E+02 -.499E+02 -.641E+03 0.566E+02 0.238E+02 0.209E+02 -.653E+01 -.664E-04 0.481E-03 -.319E-03
-.463E+02 -.450E+03 0.649E+01 0.688E+02 0.470E+03 -.129E+02 -.225E+02 -.207E+02 0.642E+01 -.780E-04 -.145E-02 -.734E-04
-.127E+00 -.202E+03 -.129E+02 -.210E+01 0.196E+03 -.469E+01 0.225E+01 0.597E+01 0.176E+02 -.388E-04 -.130E-02 -.133E-03
0.261E+02 0.621E+03 0.506E+02 -.499E+02 -.641E+03 -.571E+02 0.238E+02 0.209E+02 0.647E+01 -.615E-04 0.360E-03 0.721E-04
0.260E+02 0.616E+03 -.506E+02 -.496E+02 -.637E+03 0.567E+02 0.236E+02 0.207E+02 -.604E+01 -.711E-04 0.823E-03 0.209E-03
0.401E+02 -.852E+02 0.313E+02 -.452E+02 0.860E+02 -.358E+02 0.510E+01 -.854E+00 0.450E+01 0.180E-05 -.245E-03 -.751E-07
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.808E+00 -.466E+01 -.554E-04 0.175E-03 -.216E-04
-.417E+02 0.109E+03 0.311E+02 0.470E+02 -.110E+03 -.358E+02 -.530E+01 0.849E+00 0.470E+01 -.646E-04 0.882E-04 0.148E-04
0.421E+02 -.852E+02 -.290E+02 -.472E+02 0.862E+02 0.334E+02 0.513E+01 -.104E+01 -.447E+01 -.793E-04 -.220E-03 0.710E-04
0.490E+02 -.118E+03 -.114E+02 -.559E+02 0.124E+03 0.103E+02 0.635E+01 -.567E+01 0.110E+01 -.872E-04 -.151E-03 -.143E-04
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.529E+01 0.839E+00 -.470E+01 -.563E-04 0.813E-04 -.561E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.351E+02 -.528E+01 0.832E+00 0.465E+01 -.612E-04 0.169E-03 0.763E-04
-.388E+02 -.115E+03 0.202E+02 0.446E+02 0.121E+03 -.202E+02 -.584E+01 -.562E+01 -.344E-01 0.697E-04 -.168E-03 0.193E-04
0.377E+02 -.820E+02 0.296E+02 -.428E+02 0.829E+02 -.340E+02 0.514E+01 -.912E+00 0.440E+01 0.923E-05 -.219E-03 0.107E-04
-.412E+02 0.108E+03 -.308E+02 0.465E+02 -.109E+03 0.355E+02 -.527E+01 0.812E+00 -.467E+01 -.515E-04 0.173E-03 -.190E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.846E+00 0.470E+01 -.516E-04 0.859E-04 0.299E-05
0.348E+02 -.848E+02 -.332E+02 -.398E+02 0.857E+02 0.377E+02 0.505E+01 -.952E+00 -.444E+01 -.644E-04 -.227E-03 0.361E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.844E+00 -.470E+01 -.584E-04 0.789E-04 -.586E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.818E+00 0.466E+01 -.551E-04 0.166E-03 0.697E-04
0.118E+02 -.139E+03 -.119E+02 -.122E+02 0.146E+03 0.121E+02 0.278E+00 -.682E+01 -.176E+00 -.176E-04 -.393E-03 0.543E-04
0.149E+02 -.477E+03 -.189E+02 -.155E+02 0.474E+03 0.196E+02 0.577E+00 0.332E+01 -.738E+00 0.886E-05 -.131E-02 0.889E-04
-.208E+03 -.750E+03 -.566E+02 0.249E+03 0.764E+03 0.498E+02 -.414E+02 -.137E+02 0.677E+01 -.134E-03 -.125E-02 0.169E-03
-.392E+02 -.765E+03 0.332E+03 0.486E+02 0.784E+03 -.376E+03 -.944E+01 -.185E+02 0.434E+02 0.510E-04 -.120E-02 0.705E-04
0.490E+02 -.782E+03 -.328E+03 -.590E+02 0.800E+03 0.371E+03 0.100E+02 -.180E+02 -.431E+02 0.605E-04 -.977E-03 -.933E-04
0.198E+03 -.745E+03 0.515E+02 -.238E+03 0.757E+03 -.447E+02 0.401E+02 -.126E+02 -.696E+01 0.230E-03 -.144E-02 0.623E-04
0.161E+03 -.768E+03 -.197E+03 -.170E+03 0.777E+03 0.208E+03 0.913E+01 -.883E+01 -.108E+02 -.107E-02 0.130E-02 0.189E-02
-.194E+03 -.702E+03 0.246E+03 0.204E+03 0.702E+03 -.258E+03 -.103E+02 0.689E-01 0.121E+02 0.208E-02 0.268E-04 -.261E-02
-----------------------------------------------------------------------------------------------
-.705E+02 0.798E+00 0.628E+01 -.256E-12 -.909E-12 -.568E-13 0.705E+02 -.804E+00 -.631E+01 -.707E-04 -.234E-01 -.216E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49928 7.77252 0.68525 0.003488 -0.000493 -0.002750
6.50147 9.75317 4.81927 0.007009 0.003755 0.014626
0.75100 7.77124 2.09158 0.001299 0.002060 0.007835
0.75280 9.70121 3.44534 0.003518 0.012620 -0.005131
6.54888 13.70117 4.71973 0.008784 0.033829 0.027944
0.79446 13.60957 3.34263 -0.039000 -0.014551 -0.038941
6.50788 11.60691 0.70511 0.024719 0.026800 -0.017119
6.47222 5.80187 4.79045 0.000339 -0.000905 0.002338
0.76219 11.60754 2.09132 -0.005657 0.009787 0.008788
0.72440 5.78421 3.40447 0.002049 -0.001956 -0.000928
2.58770 16.63787 5.68584 0.032573 -0.084298 0.028956
6.50117 7.78803 6.11706 -0.000404 0.000733 -0.004528
6.50703 9.70877 10.17627 -0.000985 0.013936 0.008031
0.75372 7.79504 7.51534 0.004382 0.009095 0.004408
0.76063 9.77177 8.80274 0.001816 0.014979 -0.017177
6.50786 13.60358 10.27958 0.022321 -0.001885 0.046014
0.76006 13.70162 8.92245 0.035791 0.330171 -0.174627
6.51345 11.75124 6.09682 0.002744 0.003543 0.017736
6.47268 5.78259 10.21587 0.000023 -0.001833 0.001849
0.75748 11.76996 7.51228 0.002465 -0.030489 -0.022928
0.72552 5.80324 8.83233 0.001616 -0.000294 -0.002481
2.66677 7.77199 0.68567 -0.000432 -0.000806 -0.002598
2.67178 9.74967 4.81560 -0.009210 0.013171 0.024798
4.58304 7.77120 2.09003 -0.000153 -0.003973 0.004417
4.58881 9.69947 3.44411 -0.006363 0.016951 -0.008073
2.72119 13.65915 4.69432 -0.014417 0.004651 0.007385
4.63988 13.61883 3.34117 0.044170 -0.028296 -0.050523
2.68054 11.60332 0.71522 -0.011171 -0.004775 0.007123
2.64110 5.79804 4.78942 0.000830 0.004907 0.004415
4.59896 11.61131 2.09746 0.016245 0.013214 -0.018239
4.55671 5.78492 3.40323 -0.000253 -0.004287 0.000094
2.66845 7.78411 6.11647 0.003094 0.012805 -0.011868
2.67456 9.71004 10.18049 -0.000876 0.001537 0.002857
4.58473 7.79222 7.51370 -0.000123 0.003545 0.011123
4.59029 9.76619 8.80384 -0.001540 -0.008987 -0.011178
2.66508 13.59168 10.29770 0.028333 -0.012484 0.053175
4.57282 13.65534 8.93357 0.019813 0.031811 -0.003029
2.67666 11.74367 6.10456 -0.008567 -0.050639 0.025034
2.64058 5.78198 10.21691 0.001200 -0.001511 0.000803
4.59661 11.75319 7.50462 -0.009991 -0.049294 -0.027490
4.55648 5.80185 8.83261 0.001495 0.001756 -0.005781
4.61068 16.67353 8.04418 0.006780 -0.064650 0.024148
2.76510 15.02332 5.62490 -0.102095 -0.115112 0.000503
0.85514 14.93307 2.30052 0.001458 0.000655 0.014423
2.55724 4.50081 5.86686 0.001187 0.003963 -0.004082
0.63966 4.47554 2.34080 0.000824 -0.001108 0.003710
2.77270 14.90913 0.50206 -0.008066 -0.005989 -0.011685
0.92428 15.14416 8.09475 0.414967 -0.727590 0.249602
2.55595 4.47508 0.44519 0.001487 -0.000524 -0.003415
0.64162 4.51360 7.74598 0.001524 -0.001071 0.004997
6.49679 15.07065 5.65402 -0.033790 -0.065428 -0.029884
4.70439 14.92710 2.28522 -0.002047 0.002988 0.018284
6.38796 4.50646 5.86977 0.000899 -0.000212 -0.004049
4.47287 4.47588 2.33993 0.000845 -0.000737 0.004521
6.60517 14.92622 0.48201 -0.007302 0.010367 -0.014126
4.54296 15.04845 8.04888 0.016989 -0.092922 0.071539
6.38885 4.47635 0.44487 0.000338 -0.001393 -0.003774
4.47230 4.51140 7.74733 0.001599 -0.000673 0.004831
0.09083 15.02404 1.64582 -0.001662 -0.009529 0.011687
7.14878 4.42370 6.52180 0.002920 0.000661 0.000926
1.39847 4.38783 1.68897 0.003065 0.000936 -0.002004
2.00664 15.02642 1.14884 -0.000188 0.007612 0.007179
0.19037 15.76030 7.98388 -0.533026 0.361777 -0.015051
7.14691 4.38998 1.09803 0.003234 0.000900 0.001178
1.40315 4.42731 7.09539 0.003790 -0.000905 -0.002130
7.22138 15.72952 5.63770 -0.002850 0.024277 -0.031570
3.93053 15.02614 1.64182 -0.004354 -0.003605 0.013367
3.31725 4.41762 6.51952 0.003843 0.002964 0.001208
5.23113 4.38869 1.68729 0.002663 0.001708 -0.000527
5.84024 15.03229 1.13604 -0.003702 -0.001112 -0.003548
3.31464 4.38804 1.09735 0.003622 0.001443 0.002528
5.23368 4.42704 7.09616 0.003394 -0.000021 -0.001356
3.49425 18.33226 6.93406 -0.036008 0.143734 0.029527
3.53985 17.29668 6.90436 0.007018 -0.062163 0.000566
6.16149 17.06313 7.81983 -0.093143 -0.009605 -0.020668
2.88709 17.21982 4.23042 0.006239 0.070557 0.017350
4.28954 17.24692 9.50079 0.026309 -0.033083 0.006093
1.01296 16.95700 5.90425 0.058529 -0.047093 -0.114707
3.33240 20.06650 7.13949 0.050094 0.067279 -0.059146
4.37792 19.75325 5.90329 0.043642 0.278803 -0.050806
-----------------------------------------------------------------------------------
total drift: -0.010307 -0.029784 -0.030773
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3423693427 eV
energy without entropy= -444.3237488848 energy(sigma->0) = -444.33616252
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.707
2 0.723 0.925 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.931 0.062 1.716
5 0.704 0.924 0.163 1.791
6 0.709 0.928 0.151 1.787
7 0.726 0.937 0.059 1.722
8 0.706 0.915 0.148 1.769
9 0.725 0.938 0.059 1.722
10 0.706 0.917 0.148 1.771
11 0.628 0.956 0.485 2.070
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.707
15 0.724 0.922 0.060 1.705
16 0.709 0.927 0.151 1.788
17 0.705 0.919 0.157 1.781
18 0.726 0.919 0.055 1.700
19 0.706 0.918 0.148 1.772
20 0.726 0.916 0.055 1.697
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.707
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.921 0.167 1.792
27 0.709 0.928 0.152 1.789
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.769
30 0.725 0.938 0.059 1.723
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.707
36 0.710 0.931 0.152 1.793
37 0.704 0.921 0.167 1.792
38 0.725 0.920 0.056 1.700
39 0.706 0.918 0.148 1.772
40 0.724 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.628 0.956 0.487 2.071
43 1.236 2.977 0.005 4.218
44 1.247 2.934 0.009 4.190
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 4.192
48 1.245 2.943 0.010 4.198
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.195
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.934 0.009 4.190
56 1.236 2.977 0.005 4.218
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.152 0.006 0.000 0.158
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.153
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.146 0.004 0.000 0.151
74 0.960 2.272 0.008 3.240
75 1.472 3.752 0.005 5.230
76 1.474 3.750 0.006 5.230
77 1.474 3.750 0.006 5.230
78 1.472 3.754 0.005 5.231
79 1.503 3.556 0.004 5.063
80 1.505 3.549 0.003 5.057
--------------------------------------------------
tot 61.83 110.40 5.00 177.23
total amount of memory used by VASP MPI-rank0 810207. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9192. 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): 813.720
User time (sec): 811.844
System time (sec): 1.876
Elapsed time (sec): 813.795
Maximum memory used (kb): 1602076.
Average memory used (kb): N/A
Minor page faults: 175375
Major page faults: 0
Voluntary context switches: 8425