iterations/neb0_image09_iter32_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 15:23:15
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 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.35
5 0.860 0.543 0.440- 51 1.63 6 2.37 18 2.38 27 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.35 5 2.37 26 2.38
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.351 0.659 0.518- 76 1.61 43 1.69 80 1.69 74 1.72 78 1.78
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.543 0.821- 48 1.60 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.560- 2 2.36 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.467 0.690- 38 2.38 18 2.38 15 2.39 17 2.40
21 0.096 0.231 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 25 2.35 32 2.35 4 2.35 38 2.37
24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.352 0.541 0.436- 43 1.61 27 2.37 6 2.38 38 2.38
27 0.607 0.542 0.312- 52 1.67 26 2.37 30 2.38 5 2.38
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.461 0.200- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.819- 56 1.62 40 2.38 36 2.39 16 2.40
38 0.352 0.464 0.560- 23 2.37 20 2.38 40 2.38 26 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.602 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.591 0.663 0.744- 75 1.60 77 1.60 56 1.67 74 1.68
43 0.336 0.593 0.522- 26 1.61 11 1.69
44 0.113 0.589 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.02 36 1.67
48 0.109 0.604 0.782- 63 1.01 17 1.60
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.874 0.591 0.540- 66 0.99 5 1.63
52 0.617 0.591 0.210- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.67
56 0.596 0.597 0.744- 37 1.62 42 1.67
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.184 0.174 0.156- 46 1.00
62 0.264 0.594 0.107- 47 1.02
63 0.108 0.626 0.704- 48 1.01
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.952 0.622 0.533- 51 0.99
67 0.515 0.596 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.441 0.752 0.649- 79 1.00
74 0.444 0.689 0.645- 42 1.68 11 1.72
75 0.788 0.680 0.721- 42 1.60
76 0.264 0.682 0.393- 11 1.61
77 0.543 0.680 0.882- 42 1.60
78 0.140 0.663 0.587- 11 1.78
79 0.436 0.791 0.661- 73 1.00
80 0.553 0.658 0.455- 11 1.69
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)
0.849542230 0.308013380 0.062473650
0.850194720 0.385340960 0.444319110
0.099505920 0.307679570 0.192484900
0.099589590 0.383639530 0.317661000
0.860008880 0.542925860 0.439812270
0.103394010 0.537793890 0.304842890
0.847276190 0.459112800 0.066635230
0.845916290 0.230043060 0.442235440
0.099340190 0.458701200 0.192300470
0.095662880 0.229243450 0.313620730
0.351027140 0.659195550 0.517662060
0.850169360 0.308278910 0.565100960
0.849404590 0.384738580 0.938982130
0.099823780 0.309640630 0.694744310
0.100560780 0.388266080 0.813195400
0.852478630 0.537557550 0.951013770
0.103796330 0.543213280 0.820629900
0.851215280 0.464469890 0.559958100
0.845954040 0.229327630 0.942558670
0.101282480 0.466566670 0.690208130
0.096154920 0.230535000 0.814896490
0.349620130 0.308021340 0.062584400
0.350177400 0.384890240 0.443360170
0.599646440 0.308252150 0.192456320
0.600746620 0.384152420 0.318113150
0.351523260 0.541448890 0.436029500
0.606961850 0.542059640 0.312059110
0.354117690 0.458966030 0.069042590
0.345501970 0.229680880 0.442101060
0.602528940 0.461255080 0.199611270
0.595781660 0.229798650 0.313863030
0.349096750 0.307915550 0.564793930
0.351274290 0.384922050 0.939759480
0.599480840 0.308769380 0.693558800
0.600227300 0.386904580 0.812110830
0.354120250 0.537149240 0.953539200
0.601028180 0.541557100 0.818860050
0.351666380 0.463858520 0.560367970
0.346190710 0.229325000 0.942690400
0.601592710 0.465012910 0.690778360
0.595997060 0.230034760 0.814593140
0.590552270 0.662878940 0.743648660
0.335788150 0.592763960 0.522487650
0.113173150 0.589475460 0.208447450
0.334851610 0.178099970 0.540287220
0.084555540 0.177498600 0.215910390
0.363817130 0.589497790 0.046702790
0.109237560 0.604200840 0.781694750
0.334853330 0.177823540 0.041057570
0.084973560 0.180009890 0.713814630
0.873937620 0.590970210 0.540005950
0.616689650 0.591483650 0.209951680
0.834598590 0.178580630 0.540734620
0.585036000 0.178140550 0.215888000
0.861524890 0.590129060 0.043697250
0.596280680 0.597004510 0.743517670
0.834866490 0.177820270 0.040894530
0.584740380 0.179241380 0.714261580
0.013012440 0.594385170 0.149015680
0.933740230 0.175342910 0.600975210
0.183567420 0.173947180 0.155799330
0.263510160 0.594152890 0.106897210
0.108291380 0.626295420 0.703974440
0.933872820 0.174142570 0.100992170
0.184553430 0.176115850 0.654118620
0.952269500 0.621961280 0.533484550
0.515157440 0.595611060 0.151188010
0.433853760 0.174733000 0.600554040
0.684004960 0.174494050 0.155757910
0.763093590 0.594498540 0.105596100
0.433856370 0.174311420 0.101204120
0.684092340 0.175684670 0.654257360
0.440939910 0.752053380 0.649459920
0.444392660 0.688606330 0.644744770
0.787926630 0.680438490 0.720672460
0.264351100 0.681938350 0.392781930
0.543298010 0.679798790 0.881649610
0.140115790 0.662838110 0.586504390
0.436101220 0.791001440 0.661045430
0.552986240 0.658206270 0.454967400
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)
0.84954223 0.30801338 0.06247365
0.85019472 0.38534096 0.44431911
0.09950592 0.30767957 0.19248490
0.09958959 0.38363953 0.31766100
0.86000888 0.54292586 0.43981227
0.10339401 0.53779389 0.30484289
0.84727619 0.45911280 0.06663523
0.84591629 0.23004306 0.44223544
0.09934019 0.45870120 0.19230047
0.09566288 0.22924345 0.31362073
0.35102714 0.65919555 0.51766206
0.85016936 0.30827891 0.56510096
0.84940459 0.38473858 0.93898213
0.09982378 0.30964063 0.69474431
0.10056078 0.38826608 0.81319540
0.85247863 0.53755755 0.95101377
0.10379633 0.54321328 0.82062990
0.85121528 0.46446989 0.55995810
0.84595404 0.22932763 0.94255867
0.10128248 0.46656667 0.69020813
0.09615492 0.23053500 0.81489649
0.34962013 0.30802134 0.06258440
0.35017740 0.38489024 0.44336017
0.59964644 0.30825215 0.19245632
0.60074662 0.38415242 0.31811315
0.35152326 0.54144889 0.43602950
0.60696185 0.54205964 0.31205911
0.35411769 0.45896603 0.06904259
0.34550197 0.22968088 0.44210106
0.60252894 0.46125508 0.19961127
0.59578166 0.22979865 0.31386303
0.34909675 0.30791555 0.56479393
0.35127429 0.38492205 0.93975948
0.59948084 0.30876938 0.69355880
0.60022730 0.38690458 0.81211083
0.35412025 0.53714924 0.95353920
0.60102818 0.54155710 0.81886005
0.35166638 0.46385852 0.56036797
0.34619071 0.22932500 0.94269040
0.60159271 0.46501291 0.69077836
0.59599706 0.23003476 0.81459314
0.59055227 0.66287894 0.74364866
0.33578815 0.59276396 0.52248765
0.11317315 0.58947546 0.20844745
0.33485161 0.17809997 0.54028722
0.08455554 0.17749860 0.21591039
0.36381713 0.58949779 0.04670279
0.10923756 0.60420084 0.78169475
0.33485333 0.17782354 0.04105757
0.08497356 0.18000989 0.71381463
0.87393762 0.59097021 0.54000595
0.61668965 0.59148365 0.20995168
0.83459859 0.17858063 0.54073462
0.58503600 0.17814055 0.21588800
0.86152489 0.59012906 0.04369725
0.59628068 0.59700451 0.74351767
0.83486649 0.17782027 0.04089453
0.58474038 0.17924138 0.71426158
0.01301244 0.59438517 0.14901568
0.93374023 0.17534291 0.60097521
0.18356742 0.17394718 0.15579933
0.26351016 0.59415289 0.10689721
0.10829138 0.62629542 0.70397444
0.93387282 0.17414257 0.10099217
0.18455343 0.17611585 0.65411862
0.95226950 0.62196128 0.53348455
0.51515744 0.59561106 0.15118801
0.43385376 0.17473300 0.60055404
0.68400496 0.17449405 0.15575791
0.76309359 0.59449854 0.10559610
0.43385637 0.17431142 0.10120412
0.68409234 0.17568467 0.65425736
0.44093991 0.75205338 0.64945992
0.44439266 0.68860633 0.64474477
0.78792663 0.68043849 0.72067246
0.26435110 0.68193835 0.39278193
0.54329801 0.67979879 0.88164961
0.14011579 0.66283811 0.58650439
0.43610122 0.79100144 0.66104543
0.55298624 0.65820627 0.45496740
position of ions in cartesian coordinates (Angst):
6.51012706 7.80080846 0.67704319
6.51512716 9.75922222 4.81520172
0.76252382 7.79235433 2.08600891
0.76316499 9.71613146 3.44257485
6.59033405 13.75024892 4.76635992
0.79231864 13.62027562 3.30366166
6.49276217 11.62758260 0.72214331
6.48234112 5.82611655 4.79262044
0.76125381 11.61715833 2.08401019
0.73307422 5.80586546 3.39878939
2.68995608 16.69491834 5.61003834
6.51493282 7.80753333 6.12414603
6.50907231 9.74396622 10.17599348
0.76495961 7.84202052 7.52912472
0.77060731 9.83330440 8.81280998
6.53262899 13.61429002 10.30638349
0.79540166 13.75752817 8.89337959
6.52294781 11.76325733 6.06841152
6.48263040 5.80799742 10.21475337
0.77613777 11.81636080 7.47996496
0.73684477 5.83857552 8.83124514
2.67917402 7.80101006 0.67824341
2.68344443 9.74780720 4.80480944
4.59515063 7.80685560 2.08569918
4.60358142 9.72912102 3.44747492
2.69375789 13.71284288 4.72536506
4.65120935 13.72831085 3.38186571
2.71363927 11.62386547 0.74823250
2.64761615 5.81694390 4.79116413
4.61723952 11.68183841 2.16323923
4.56553444 5.81992657 3.40141526
2.67516330 7.79833080 6.12081867
2.69185001 9.74861282 10.18441782
4.59388163 7.81995507 7.51627704
4.59960182 9.79882277 8.80105621
2.71365889 13.60394908 10.33375223
4.60573905 13.71558343 8.87419927
2.69485464 11.74777365 6.07285339
2.65289403 5.80793082 10.21618096
4.61006510 11.77700996 7.48614469
4.56718507 5.82590634 8.82795765
4.52546110 16.78820461 8.05911388
2.57317817 15.01245860 5.66233451
0.86725717 14.92917340 2.25899921
2.56600137 4.51059546 5.85523308
0.64795756 4.49536504 2.33987703
2.78796705 14.92973893 0.50613028
0.83709835 15.30211131 8.47142925
2.56601455 4.50359454 0.44495156
0.65116089 4.55896648 7.73579474
6.69707138 14.96702973 5.85218488
4.72575446 14.98003322 2.27530094
6.39561246 4.52276875 5.86008167
4.48318937 4.51162320 2.33963439
6.60195138 14.94572660 0.47355846
4.56935848 15.11985562 8.05769430
6.39766540 4.50351172 0.44318465
4.48092401 4.53950304 7.74063845
0.09971563 15.05351769 1.61492167
7.15534476 4.44076961 6.51292460
1.40669550 4.40542107 1.68843785
2.01930471 15.04763492 1.15847286
0.82984767 15.86168307 7.62915404
7.15636081 4.41036956 1.09447840
1.41425139 4.46034524 7.08885356
7.29733641 15.75191577 5.78151077
3.94770298 15.08456483 1.63846377
3.32466475 4.42532290 6.50836028
5.24159841 4.41927121 1.68798897
5.84766249 15.05638892 1.14437239
3.32468475 4.41464589 1.09677536
5.24226801 4.44942509 7.09035712
3.37896662 19.04665431 7.03836601
3.40542539 17.43978163 6.98726671
6.03796056 17.23292129 7.81011482
2.02574891 17.27090704 4.25667990
4.16334698 17.21672012 9.55466605
1.07372131 16.78717054 6.35610057
3.34188726 20.03306067 7.16392120
4.23758886 16.66986364 4.93060001
--------------------------------------------------------------------------------------------------------
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 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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 2357
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2097761E+04 (-0.1161205E+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 = 24172.01636045
-Hartree energ DENC = -38345.28106893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31442162
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00034274
eigenvalues EBANDS = -539.37646454
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.76094422 eV
energy without entropy = 2097.76060148 energy(sigma->0) = 2097.76082997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2240344E+04 (-0.2150670E+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 = 24172.01636045
-Hartree energ DENC = -38345.28106893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31442162
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01505021
eigenvalues EBANDS = -2779.73506647
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.58295024 eV
energy without entropy = -142.59800045 energy(sigma->0) = -142.58796698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3238763E+03 (-0.3205271E+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 = 24172.01636045
-Hartree energ DENC = -38345.28106893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31442162
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01446916
eigenvalues EBANDS = -3103.58188814
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.45929128 eV
energy without entropy = -466.44482212 energy(sigma->0) = -466.45446823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1276003E+02 (-0.1271158E+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 = 24172.01636045
-Hartree energ DENC = -38345.28106893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31442162
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01582088
eigenvalues EBANDS = -3116.34057123
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.21932609 eV
energy without entropy = -479.20350521 energy(sigma->0) = -479.21405247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4611108E+00 (-0.4608810E+00)
number of electron 325.9999764 magnetization
augmentation part 12.2073387 magnetization
Broyden mixing:
rms(total) = 0.42811E+01 rms(broyden)= 0.42778E+01
rms(prec ) = 0.44639E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.01636045
-Hartree energ DENC = -38345.28106893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31442162
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01585620
eigenvalues EBANDS = -3116.80164671
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.68043689 eV
energy without entropy = -479.66458069 energy(sigma->0) = -479.67515149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.3258196E+02 (-0.1430072E+02)
number of electron 325.9999802 magnetization
augmentation part 9.4486303 magnetization
Broyden mixing:
rms(total) = 0.27164E+01 rms(broyden)= 0.27144E+01
rms(prec ) = 0.27770E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9100
0.9100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.01636045
-Hartree energ DENC = -38750.70025022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.55319096
PAW double counting = 19926.62756836 -19257.65950769
entropy T*S EENTRO = 0.01161873
eigenvalues EBANDS = -2698.82933390
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.09847911 eV
energy without entropy = -447.11009784 energy(sigma->0) = -447.10235202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1947526E+01 (-0.7494758E+01)
number of electron 325.9999811 magnetization
augmentation part 9.1123416 magnetization
Broyden mixing:
rms(total) = 0.13676E+01 rms(broyden)= 0.13658E+01
rms(prec ) = 0.14345E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9968
1.2022 0.7914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.01636045
-Hartree energ DENC = -38805.76014625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.57155164
PAW double counting = 26950.06693550 -26281.13540495
entropy T*S EENTRO = -0.01432741
eigenvalues EBANDS = -2649.67284816
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.04600497 eV
energy without entropy = -449.03167756 energy(sigma->0) = -449.04122917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) : 0.2829008E+01 (-0.8133692E+00)
number of electron 325.9999808 magnetization
augmentation part 9.0878746 magnetization
Broyden mixing:
rms(total) = 0.85633E+00 rms(broyden)= 0.85459E+00
rms(prec ) = 0.90818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0543
1.4700 1.1541 0.5389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.01636045
-Hartree energ DENC = -38814.31796064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.15302044
PAW double counting = 30927.00687881 -30257.67361269
entropy T*S EENTRO = -0.02368083
eigenvalues EBANDS = -2641.25987690
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.21699716 eV
energy without entropy = -446.19331633 energy(sigma->0) = -446.20910355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5577608E+00 (-0.1445995E+01)
number of electron 325.9999808 magnetization
augmentation part 9.4135179 magnetization
Broyden mixing:
rms(total) = 0.48176E+00 rms(broyden)= 0.47886E+00
rms(prec ) = 0.55872E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1439
2.1839 0.9677 0.9677 0.4563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.01636045
-Hartree energ DENC = -38833.43880705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.84425826
PAW double counting = 33288.33258550 -32618.87595250
entropy T*S EENTRO = -0.00684342
eigenvalues EBANDS = -2624.52823341
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.77475798 eV
energy without entropy = -446.76791456 energy(sigma->0) = -446.77247684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.7923598E+00 (-0.6191035E-01)
number of electron 325.9999806 magnetization
augmentation part 9.1956305 magnetization
Broyden mixing:
rms(total) = 0.34607E+00 rms(broyden)= 0.34367E+00
rms(prec ) = 0.38202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1311
2.2499 1.0826 1.0826 0.8351 0.4051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.01636045
-Hartree energ DENC = -38859.74530212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59011831
PAW double counting = 35053.49354086 -34384.28943190
entropy T*S EENTRO = -0.04824555
eigenvalues EBANDS = -2599.88131242
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98239816 eV
energy without entropy = -445.93415261 energy(sigma->0) = -445.96631631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1197977E+00 (-0.2599282E+00)
number of electron 325.9999810 magnetization
augmentation part 9.3295883 magnetization
Broyden mixing:
rms(total) = 0.41663E+00 rms(broyden)= 0.41406E+00
rms(prec ) = 0.48575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1047
2.3003 1.5188 0.9523 0.9523 0.5581 0.3461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.01636045
-Hartree energ DENC = -38864.90230570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00072451
PAW double counting = 35097.84463903 -34428.57610335
entropy T*S EENTRO = 0.01559261
eigenvalues EBANDS = -2595.38297765
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.10219590 eV
energy without entropy = -446.11778851 energy(sigma->0) = -446.10739344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1173528E+00 (-0.2139852E+00)
number of electron 325.9999808 magnetization
augmentation part 9.1325150 magnetization
Broyden mixing:
rms(total) = 0.31453E+00 rms(broyden)= 0.31118E+00
rms(prec ) = 0.35466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2092
2.3638 2.3638 0.9761 0.9761 0.9544 0.5175 0.3128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.01636045
-Hartree energ DENC = -38863.55642823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21433957
PAW double counting = 35099.15045380 -34429.84137119
entropy T*S EENTRO = -0.04831068
eigenvalues EBANDS = -2596.80176106
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98484314 eV
energy without entropy = -445.93653246 energy(sigma->0) = -445.96873958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.3302835E-01 (-0.1625552E+00)
number of electron 325.9999809 magnetization
augmentation part 9.3262806 magnetization
Broyden mixing:
rms(total) = 0.35008E+00 rms(broyden)= 0.34783E+00
rms(prec ) = 0.40490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1443
2.4085 2.4085 0.9627 0.9627 0.9044 0.7290 0.4818 0.2964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.01636045
-Hartree energ DENC = -38861.01433173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94912698
PAW double counting = 34771.87951919 -34102.41062747
entropy T*S EENTRO = -0.01904796
eigenvalues EBANDS = -2599.30074515
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01787149 eV
energy without entropy = -445.99882353 energy(sigma->0) = -446.01152217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.8693925E-01 (-0.4113425E-01)
number of electron 325.9999808 magnetization
augmentation part 9.2316225 magnetization
Broyden mixing:
rms(total) = 0.37731E-01 rms(broyden)= 0.31482E-01
rms(prec ) = 0.36343E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1402
2.4655 2.4655 1.1722 0.9425 0.9425 0.7517 0.7517 0.4754 0.2946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.01636045
-Hartree energ DENC = -38860.28234893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06060262
PAW double counting = 34780.26255728 -34110.79734260
entropy T*S EENTRO = -0.07642907
eigenvalues EBANDS = -2599.99620619
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93093224 eV
energy without entropy = -445.85450317 energy(sigma->0) = -445.90545588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1044730E-01 (-0.1944686E-02)
number of electron 325.9999808 magnetization
augmentation part 9.2210231 magnetization
Broyden mixing:
rms(total) = 0.61803E-01 rms(broyden)= 0.61425E-01
rms(prec ) = 0.70295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1294
2.5847 2.5847 1.2408 0.9177 0.9177 0.7913 0.7913 0.6886 0.4822 0.2952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.01636045
-Hartree energ DENC = -38860.60752299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10937516
PAW double counting = 34778.40518928 -34108.93487223
entropy T*S EENTRO = -0.07854521
eigenvalues EBANDS = -2599.73323821
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94137953 eV
energy without entropy = -445.86283433 energy(sigma->0) = -445.91519780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.5686213E-03 (-0.5708214E-03)
number of electron 325.9999808 magnetization
augmentation part 9.2386866 magnetization
Broyden mixing:
rms(total) = 0.14309E-01 rms(broyden)= 0.13766E-01
rms(prec ) = 0.18074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1426
2.9340 2.3385 1.6543 0.9873 0.9873 0.8832 0.7134 0.7134 0.5899 0.4726
0.2950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.01636045
-Hartree energ DENC = -38860.60431222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12261245
PAW double counting = 34738.03075958 -34068.54838984
entropy T*S EENTRO = -0.07823466
eigenvalues EBANDS = -2599.76148089
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94081091 eV
energy without entropy = -445.86257626 energy(sigma->0) = -445.91473269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2193475E-02 (-0.1954935E-03)
number of electron 325.9999808 magnetization
augmentation part 9.2298152 magnetization
Broyden mixing:
rms(total) = 0.16470E-01 rms(broyden)= 0.16411E-01
rms(prec ) = 0.19680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1742
3.0937 2.2529 2.2529 0.8754 0.8754 0.9440 0.9440 0.7546 0.7546 0.5668
0.4813 0.2951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.01636045
-Hartree energ DENC = -38860.70068222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16122823
PAW double counting = 34730.76781072 -34061.29048419
entropy T*S EENTRO = -0.07894335
eigenvalues EBANDS = -2599.70016822
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94300439 eV
energy without entropy = -445.86406103 energy(sigma->0) = -445.91668994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.3315113E-02 (-0.6452697E-03)
number of electron 325.9999808 magnetization
augmentation part 9.2436359 magnetization
Broyden mixing:
rms(total) = 0.40901E-01 rms(broyden)= 0.40708E-01
rms(prec ) = 0.47649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2179
3.4289 2.2894 2.2894 1.2182 0.9692 0.9692 0.8923 0.8923 0.7464 0.7464
0.6123 0.4837 0.2952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.01636045
-Hartree energ DENC = -38860.62624956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16191018
PAW double counting = 34722.23215937 -34052.76109973
entropy T*S EENTRO = -0.07795846
eigenvalues EBANDS = -2599.77331595
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94631950 eV
energy without entropy = -445.86836104 energy(sigma->0) = -445.92033335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.1762768E-02 (-0.8944312E-03)
number of electron 325.9999808 magnetization
augmentation part 9.2248713 magnetization
Broyden mixing:
rms(total) = 0.32469E-01 rms(broyden)= 0.32111E-01
rms(prec ) = 0.37040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2424
3.2202 2.5443 2.5443 1.7729 0.9217 0.9217 0.9666 0.9666 0.7887 0.7887
0.2952 0.5854 0.5854 0.4917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.01636045
-Hartree energ DENC = -38860.01428929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15670820
PAW double counting = 34717.19916211 -34047.72700288
entropy T*S EENTRO = -0.07846456
eigenvalues EBANDS = -2600.38243050
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94808227 eV
energy without entropy = -445.86961771 energy(sigma->0) = -445.92192742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1296272E-02 (-0.8168074E-04)
number of electron 325.9999808 magnetization
augmentation part 9.2325839 magnetization
Broyden mixing:
rms(total) = 0.10345E-01 rms(broyden)= 0.10314E-01
rms(prec ) = 0.11741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
3.7492 2.8383 2.3356 1.9092 0.9854 0.9854 1.0005 1.0005 0.8082 0.8082
0.7051 0.7051 0.2952 0.5488 0.4891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.01636045
-Hartree energ DENC = -38859.73177142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14349586
PAW double counting = 34719.66914897 -34050.19424237
entropy T*S EENTRO = -0.07837126
eigenvalues EBANDS = -2600.65587297
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94937854 eV
energy without entropy = -445.87100728 energy(sigma->0) = -445.92325479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.9968924E-03 (-0.5279914E-04)
number of electron 325.9999808 magnetization
augmentation part 9.2358423 magnetization
Broyden mixing:
rms(total) = 0.45565E-02 rms(broyden)= 0.44321E-02
rms(prec ) = 0.50697E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3287
4.8166 2.7339 2.4421 1.7449 1.1242 1.1242 1.0387 1.0387 0.8282 0.8282
0.2952 0.7604 0.7604 0.6890 0.4898 0.5442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.01636045
-Hartree energ DENC = -38859.74677334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15104087
PAW double counting = 34720.07001643 -34050.59578817
entropy T*S EENTRO = -0.07853902
eigenvalues EBANDS = -2600.64856686
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95037543 eV
energy without entropy = -445.87183642 energy(sigma->0) = -445.92419576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.5580775E-03 (-0.1939792E-04)
number of electron 325.9999808 magnetization
augmentation part 9.2352103 magnetization
Broyden mixing:
rms(total) = 0.74191E-02 rms(broyden)= 0.74052E-02
rms(prec ) = 0.84181E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3352
5.2286 2.9699 2.3784 1.7064 1.3152 0.9026 0.9026 1.0452 0.8937 0.8937
0.8571 0.8571 0.2952 0.7097 0.7097 0.5439 0.4900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.01636045
-Hartree energ DENC = -38859.74362053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15540109
PAW double counting = 34722.96809073 -34053.49500632
entropy T*S EENTRO = -0.07864341
eigenvalues EBANDS = -2600.65538973
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95093351 eV
energy without entropy = -445.87229010 energy(sigma->0) = -445.92471904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.2105006E-03 (-0.3073167E-05)
number of electron 325.9999808 magnetization
augmentation part 9.2355951 magnetization
Broyden mixing:
rms(total) = 0.67314E-02 rms(broyden)= 0.67311E-02
rms(prec ) = 0.76913E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3656
5.7950 2.8343 2.3277 1.8147 1.8147 1.0140 1.0140 0.9487 0.9487 0.8301
0.8301 0.8440 0.8440 0.2952 0.6968 0.6968 0.4900 0.5416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.01636045
-Hartree energ DENC = -38859.65751380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15132463
PAW double counting = 34723.29832008 -34053.82453933
entropy T*S EENTRO = -0.07866999
eigenvalues EBANDS = -2600.73830026
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95114401 eV
energy without entropy = -445.87247402 energy(sigma->0) = -445.92492068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1242654E-03 (-0.7413997E-05)
number of electron 325.9999808 magnetization
augmentation part 9.2341372 magnetization
Broyden mixing:
rms(total) = 0.90553E-03 rms(broyden)= 0.75109E-03
rms(prec ) = 0.92192E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3956
6.2849 2.8939 2.2979 2.2979 1.6868 1.0167 1.0167 0.9440 0.9440 0.8426
0.8426 0.9639 0.9639 0.2952 0.7425 0.7425 0.7062 0.4899 0.5442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.01636045
-Hartree energ DENC = -38859.60216146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15048217
PAW double counting = 34722.52525512 -34053.05172592
entropy T*S EENTRO = -0.07870875
eigenvalues EBANDS = -2600.79264408
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95126828 eV
energy without entropy = -445.87255953 energy(sigma->0) = -445.92503203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1346179E-03 (-0.1655844E-05)
number of electron 325.9999808 magnetization
augmentation part 9.2347886 magnetization
Broyden mixing:
rms(total) = 0.21480E-02 rms(broyden)= 0.21454E-02
rms(prec ) = 0.24809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4482
7.0401 3.0843 2.5552 2.5552 1.3464 1.3464 1.0519 1.0519 0.9888 0.9888
0.8423 0.8423 0.2952 0.8863 0.8058 0.8058 0.7212 0.7212 0.4899 0.5447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.01636045
-Hartree energ DENC = -38859.60477024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15085608
PAW double counting = 34723.40203899 -34053.92870794
entropy T*S EENTRO = -0.07865731
eigenvalues EBANDS = -2600.79039714
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95140289 eV
energy without entropy = -445.87274558 energy(sigma->0) = -445.92518379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.9943014E-04 (-0.1206120E-05)
number of electron 325.9999808 magnetization
augmentation part 9.2338983 magnetization
Broyden mixing:
rms(total) = 0.92107E-03 rms(broyden)= 0.89642E-03
rms(prec ) = 0.10543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4562
7.2986 3.2597 2.4734 2.4734 1.6656 1.2517 1.2517 0.9992 0.9992 0.9790
0.9790 0.8530 0.8530 0.2952 0.8775 0.8065 0.8065 0.7116 0.7116 0.4899
0.5443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.01636045
-Hartree energ DENC = -38859.58750184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15153294
PAW double counting = 34724.19463811 -34054.72148707
entropy T*S EENTRO = -0.07865742
eigenvalues EBANDS = -2600.80826169
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95150232 eV
energy without entropy = -445.87284490 energy(sigma->0) = -445.92528318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.2860974E-04 (-0.2051542E-06)
number of electron 325.9999808 magnetization
augmentation part 9.2340240 magnetization
Broyden mixing:
rms(total) = 0.34315E-03 rms(broyden)= 0.34297E-03
rms(prec ) = 0.39320E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4792
7.3319 3.5617 2.5739 2.3569 1.7206 1.7206 1.0619 1.0619 1.1485 1.1485
1.0089 1.0089 0.8456 0.8456 0.2952 0.8117 0.8117 0.7685 0.7133 0.7133
0.4899 0.5446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.01636045
-Hartree energ DENC = -38859.58351960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15139374
PAW double counting = 34724.04274075 -34054.56966527
entropy T*S EENTRO = -0.07865594
eigenvalues EBANDS = -2600.81205926
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95153093 eV
energy without entropy = -445.87287499 energy(sigma->0) = -445.92531229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2932450E-04 (-0.2535768E-06)
number of electron 325.9999808 magnetization
augmentation part 9.2341525 magnetization
Broyden mixing:
rms(total) = 0.33237E-03 rms(broyden)= 0.33168E-03
rms(prec ) = 0.35224E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4712
7.4540 3.6950 2.3854 2.3854 1.9145 1.9145 1.1178 1.1178 0.9966 0.9966
0.9690 0.9690 0.2952 0.8373 0.8373 0.9635 0.9635 0.7850 0.7850 0.7105
0.7105 0.4899 0.5445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.01636045
-Hartree energ DENC = -38859.56813478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15076760
PAW double counting = 34723.55033583 -34054.07713163
entropy T*S EENTRO = -0.07865889
eigenvalues EBANDS = -2600.82697305
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95156026 eV
energy without entropy = -445.87290137 energy(sigma->0) = -445.92534063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6748607E-05 (-0.6291871E-07)
number of electron 325.9999808 magnetization
augmentation part 9.2341525 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24172.01636045
-Hartree energ DENC = -38859.56731601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15096429
PAW double counting = 34723.61069286 -34054.13752069
entropy T*S EENTRO = -0.07866405
eigenvalues EBANDS = -2600.82795805
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95156701 eV
energy without entropy = -445.87290296 energy(sigma->0) = -445.92534566
--------------------------------------------------------------------------------------------------------
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 -89.9300 2 -89.9373 3 -89.9253 4 -89.9186 5 -90.0708
6 -90.0868 7 -89.8104 8 -90.2777 9 -89.8060 10 -90.2700
11 -89.7475 12 -89.9002 13 -89.9373 14 -89.9291 15 -90.0225
16 -90.2336 17 -90.1920 18 -89.9143 19 -90.2608 20 -89.9755
21 -90.2764 22 -89.9312 23 -89.9472 24 -89.9303 25 -89.9071
26 -90.0016 27 -90.1506 28 -89.8122 29 -90.2797 30 -89.8349
31 -90.2732 32 -89.9022 33 -89.9474 34 -89.9112 35 -89.9825
36 -90.2135 37 -90.3157 38 -89.9179 39 -90.2623 40 -89.9723
41 -90.2732 42 -90.0401 43 -76.1352 44 -76.8585 45 -77.0490
46 -77.0492 47 -76.8119 48 -76.3060 49 -77.0508 50 -77.0577
51 -76.3817 52 -76.8321 53 -77.0423 54 -77.0492 55 -76.8498
56 -76.5459 57 -77.0509 58 -77.0460 59 -40.0554 60 -40.3572
61 -40.3856 62 -39.9291 63 -39.3261 64 -40.3818 65 -40.3606
66 -39.8915 67 -39.9984 68 -40.3678 69 -40.3821 70 -39.9523
71 -40.3841 72 -40.3529 73 -37.2542 74 -67.9051 75 -80.2445
76 -79.5155 77 -80.2383 78 -79.6507 79 -77.6879 80 -79.2214
E-fermi : -0.9541 XC(G=0): -5.5281 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6748 2.00000
2 -24.1684 2.00000
3 -24.0870 2.00000
4 -23.3625 2.00000
5 -23.0185 2.00000
6 -21.8653 2.00000
7 -21.7884 2.00000
8 -21.7448 2.00000
9 -21.6789 2.00000
10 -21.2594 2.00000
11 -21.2577 2.00000
12 -21.2561 2.00000
13 -21.2518 2.00000
14 -21.0977 2.00000
15 -21.0566 2.00000
16 -20.8203 2.00000
17 -20.7603 2.00000
18 -20.6248 2.00000
19 -20.5443 2.00000
20 -20.4953 2.00000
21 -20.3987 2.00000
22 -20.1837 2.00000
23 -14.9059 2.00000
24 -12.4402 2.00000
25 -11.7457 2.00000
26 -11.4360 2.00000
27 -11.3680 2.00000
28 -11.0027 2.00000
29 -10.9486 2.00000
30 -10.8150 2.00000
31 -10.6362 2.00000
32 -10.4859 2.00000
33 -10.4777 2.00000
34 -10.3667 2.00000
35 -10.3559 2.00000
36 -10.2343 2.00000
37 -10.1795 2.00000
38 -10.1338 2.00000
39 -10.1152 2.00000
40 -10.0744 2.00000
41 -9.7415 2.00000
42 -9.7242 2.00000
43 -9.6901 2.00000
44 -9.6391 2.00000
45 -9.5589 2.00000
46 -9.3683 2.00000
47 -9.2924 2.00000
48 -9.2382 2.00000
49 -9.1226 2.00000
50 -8.9070 2.00000
51 -8.8941 2.00000
52 -8.7454 2.00000
53 -8.7015 2.00000
54 -8.5422 2.00000
55 -8.3512 2.00000
56 -8.1550 2.00000
57 -7.9279 2.00000
58 -7.8954 2.00000
59 -7.8186 2.00000
60 -7.7751 2.00000
61 -7.7182 2.00000
62 -7.6426 2.00000
63 -7.5003 2.00000
64 -7.2981 2.00000
65 -7.1886 2.00000
66 -7.0814 2.00000
67 -7.0347 2.00000
68 -6.9899 2.00000
69 -6.9242 2.00000
70 -6.9193 2.00000
71 -6.8284 2.00000
72 -6.6946 2.00000
73 -6.5912 2.00000
74 -6.5413 2.00000
75 -6.3712 2.00000
76 -6.3323 2.00000
77 -6.2920 2.00000
78 -6.2764 2.00000
79 -6.1341 2.00000
80 -5.9151 2.00000
81 -5.8987 2.00000
82 -5.8835 2.00000
83 -5.7927 2.00000
84 -5.7731 2.00000
85 -5.6538 2.00000
86 -5.5986 2.00000
87 -5.5661 2.00000
88 -5.5187 2.00000
89 -5.4832 2.00000
90 -5.1955 2.00000
91 -5.1391 2.00000
92 -5.1033 2.00000
93 -5.0839 2.00000
94 -5.0704 2.00000
95 -5.0664 2.00000
96 -4.9944 2.00000
97 -4.9482 2.00000
98 -4.8610 2.00000
99 -4.8376 2.00000
100 -4.8047 2.00000
101 -4.7826 2.00000
102 -4.7436 2.00000
103 -4.7218 2.00000
104 -4.6827 2.00000
105 -4.6762 2.00000
106 -4.6235 2.00000
107 -4.5941 2.00000
108 -4.5308 2.00000
109 -4.5007 2.00000
110 -4.4888 2.00000
111 -4.4521 2.00000
112 -4.3114 2.00000
113 -4.2879 2.00000
114 -4.2274 2.00000
115 -4.2015 2.00000
116 -4.1874 2.00000
117 -4.1480 2.00000
118 -4.1337 2.00000
119 -4.0790 2.00000
120 -4.0112 2.00000
121 -3.9692 2.00000
122 -3.9011 2.00000
123 -3.8358 2.00000
124 -3.7994 2.00000
125 -3.7383 2.00000
126 -3.6967 2.00000
127 -3.6294 2.00000
128 -3.6167 2.00000
129 -3.5695 2.00000
130 -3.5626 2.00000
131 -3.5427 2.00000
132 -3.4767 2.00000
133 -3.4244 2.00000
134 -3.3133 2.00000
135 -3.2477 2.00000
136 -3.2328 2.00000
137 -3.0108 2.00000
138 -2.6869 2.00000
139 -2.6779 2.00000
140 -2.6137 2.00000
141 -2.5069 2.00000
142 -2.4290 2.00000
143 -2.4133 2.00000
144 -2.3771 2.00000
145 -2.3699 2.00000
146 -2.3224 2.00000
147 -2.3036 2.00000
148 -2.2873 2.00000
149 -2.2648 2.00000
150 -2.1539 2.00000
151 -2.0888 2.00000
152 -2.0432 2.00000
153 -2.0290 2.00000
154 -1.9344 2.00000
155 -1.9164 2.00000
156 -1.8889 2.00000
157 -1.8434 2.00000
158 -1.7398 2.00000
159 -1.6537 2.00001
160 -1.5200 2.00047
161 -1.0897 1.90387
162 -0.9949 1.33755
163 -0.9776 1.19707
164 -0.6551 -0.05577
165 0.2295 -0.00000
166 0.5566 -0.00000
167 0.5638 -0.00000
168 0.6202 -0.00000
169 0.6233 -0.00000
170 0.6310 -0.00000
171 0.8104 -0.00000
172 0.8440 -0.00000
173 0.8904 -0.00000
174 0.9065 -0.00000
175 0.9957 -0.00000
176 1.0975 -0.00000
177 1.1474 -0.00000
178 1.2858 -0.00000
179 1.5329 -0.00000
180 1.5416 -0.00000
181 1.6365 -0.00000
182 1.6520 -0.00000
183 1.9819 -0.00000
184 1.9956 -0.00000
185 2.0528 -0.00000
186 2.1364 -0.00000
187 2.1921 -0.00000
188 2.2339 -0.00000
189 2.3189 -0.00000
190 2.3522 -0.00000
191 2.3846 -0.00000
192 2.4027 -0.00000
193 2.4587 -0.00000
194 2.4906 -0.00000
195 2.5509 -0.00000
196 2.7073 -0.00000
197 2.7250 -0.00000
198 2.7750 -0.00000
199 2.9208 -0.00000
200 2.9964 -0.00000
201 3.0946 -0.00000
202 3.1031 -0.00000
203 3.1097 -0.00000
204 3.1443 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6737 2.00000
2 -24.1676 2.00000
3 -24.0869 2.00000
4 -23.3633 2.00000
5 -23.0167 2.00000
6 -21.8644 2.00000
7 -21.6325 2.00000
8 -21.6290 2.00000
9 -21.5988 2.00000
10 -21.5960 2.00000
11 -21.5135 2.00000
12 -21.4899 2.00000
13 -20.9409 2.00000
14 -20.9378 2.00000
15 -20.9021 2.00000
16 -20.8982 2.00000
17 -20.6793 2.00000
18 -20.6592 2.00000
19 -20.6221 2.00000
20 -20.5238 2.00000
21 -20.4050 2.00000
22 -20.1840 2.00000
23 -14.9048 2.00000
24 -11.9126 2.00000
25 -11.9039 2.00000
26 -11.2681 2.00000
27 -11.2537 2.00000
28 -11.0265 2.00000
29 -11.0169 2.00000
30 -10.9053 2.00000
31 -10.8976 2.00000
32 -10.7225 2.00000
33 -10.7015 2.00000
34 -10.5891 2.00000
35 -10.5580 2.00000
36 -10.3767 2.00000
37 -10.3681 2.00000
38 -10.3451 2.00000
39 -10.3286 2.00000
40 -9.7837 2.00000
41 -9.7564 2.00000
42 -9.6463 2.00000
43 -9.6347 2.00000
44 -9.6007 2.00000
45 -9.4753 2.00000
46 -9.4692 2.00000
47 -9.4345 2.00000
48 -9.3548 2.00000
49 -9.3040 2.00000
50 -8.7495 2.00000
51 -8.7161 2.00000
52 -8.5838 2.00000
53 -8.5446 2.00000
54 -8.5248 2.00000
55 -8.4388 2.00000
56 -8.2725 2.00000
57 -8.1000 2.00000
58 -7.7248 2.00000
59 -7.6519 2.00000
60 -7.6176 2.00000
61 -7.6021 2.00000
62 -7.5164 2.00000
63 -7.4103 2.00000
64 -7.2818 2.00000
65 -7.0328 2.00000
66 -6.9485 2.00000
67 -6.8478 2.00000
68 -6.7607 2.00000
69 -6.7246 2.00000
70 -6.6001 2.00000
71 -6.5076 2.00000
72 -6.4220 2.00000
73 -6.3344 2.00000
74 -6.2054 2.00000
75 -6.1146 2.00000
76 -6.0543 2.00000
77 -6.0247 2.00000
78 -5.9973 2.00000
79 -5.8559 2.00000
80 -5.8496 2.00000
81 -5.8443 2.00000
82 -5.7044 2.00000
83 -5.6436 2.00000
84 -5.5389 2.00000
85 -5.5351 2.00000
86 -5.4553 2.00000
87 -5.4502 2.00000
88 -5.4271 2.00000
89 -5.3667 2.00000
90 -5.3380 2.00000
91 -5.2990 2.00000
92 -5.2522 2.00000
93 -5.2028 2.00000
94 -5.1481 2.00000
95 -5.1163 2.00000
96 -5.0614 2.00000
97 -5.0439 2.00000
98 -5.0190 2.00000
99 -4.9796 2.00000
100 -4.9624 2.00000
101 -4.9030 2.00000
102 -4.8194 2.00000
103 -4.7856 2.00000
104 -4.7392 2.00000
105 -4.6466 2.00000
106 -4.6146 2.00000
107 -4.5985 2.00000
108 -4.5713 2.00000
109 -4.5461 2.00000
110 -4.4720 2.00000
111 -4.4508 2.00000
112 -4.4016 2.00000
113 -4.3720 2.00000
114 -4.3268 2.00000
115 -4.2763 2.00000
116 -4.2272 2.00000
117 -4.2116 2.00000
118 -4.1520 2.00000
119 -4.1261 2.00000
120 -4.0538 2.00000
121 -4.0273 2.00000
122 -3.9895 2.00000
123 -3.9650 2.00000
124 -3.9346 2.00000
125 -3.8799 2.00000
126 -3.8389 2.00000
127 -3.8105 2.00000
128 -3.7641 2.00000
129 -3.6923 2.00000
130 -3.6190 2.00000
131 -3.4719 2.00000
132 -3.4161 2.00000
133 -3.3897 2.00000
134 -3.3765 2.00000
135 -3.3211 2.00000
136 -3.3049 2.00000
137 -3.2579 2.00000
138 -3.1787 2.00000
139 -3.1398 2.00000
140 -3.1115 2.00000
141 -3.0669 2.00000
142 -3.0035 2.00000
143 -2.9622 2.00000
144 -2.9399 2.00000
145 -2.6399 2.00000
146 -2.5604 2.00000
147 -2.4146 2.00000
148 -2.4093 2.00000
149 -2.2998 2.00000
150 -2.2820 2.00000
151 -2.2145 2.00000
152 -2.2121 2.00000
153 -2.1212 2.00000
154 -2.1106 2.00000
155 -1.9927 2.00000
156 -1.9420 2.00000
157 -1.9311 2.00000
158 -1.9099 2.00000
159 -1.8777 2.00000
160 -1.8594 2.00000
161 -1.7991 2.00000
162 -1.7370 2.00000
163 -1.6597 2.00001
164 -0.9819 1.23279
165 0.3103 -0.00000
166 0.3271 -0.00000
167 0.7658 -0.00000
168 0.7761 -0.00000
169 1.4362 -0.00000
170 1.4909 -0.00000
171 1.5467 -0.00000
172 1.5594 -0.00000
173 1.5742 -0.00000
174 1.5895 -0.00000
175 1.7031 -0.00000
176 1.7157 -0.00000
177 1.8831 -0.00000
178 1.9109 -0.00000
179 2.1235 -0.00000
180 2.1546 -0.00000
181 2.1615 -0.00000
182 2.1844 -0.00000
183 2.2790 -0.00000
184 2.2913 -0.00000
185 2.2998 -0.00000
186 2.3274 -0.00000
187 2.3397 -0.00000
188 2.3638 -0.00000
189 2.5025 -0.00000
190 2.5321 -0.00000
191 2.5577 -0.00000
192 2.5947 -0.00000
193 2.7204 -0.00000
194 2.7700 -0.00000
195 3.2243 -0.00000
196 3.2397 -0.00000
197 3.3273 -0.00000
198 3.3651 -0.00000
199 3.4035 -0.00000
200 3.4180 -0.00000
201 3.4637 -0.00000
202 3.4705 -0.00000
203 3.5527 -0.00000
204 3.6121 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6743 2.00000
2 -24.1681 2.00000
3 -24.0866 2.00000
4 -23.3621 2.00000
5 -23.0179 2.00000
6 -21.8648 2.00000
7 -21.7718 2.00000
8 -21.7622 2.00000
9 -21.6787 2.00000
10 -21.2588 2.00000
11 -21.2576 2.00000
12 -21.2563 2.00000
13 -21.2520 2.00000
14 -21.0976 2.00000
15 -21.0565 2.00000
16 -20.7967 2.00000
17 -20.7821 2.00000
18 -20.6307 2.00000
19 -20.5350 2.00000
20 -20.4950 2.00000
21 -20.4011 2.00000
22 -20.1841 2.00000
23 -14.9059 2.00000
24 -12.1951 2.00000
25 -12.1557 2.00000
26 -11.5408 2.00000
27 -11.4821 2.00000
28 -10.8866 2.00000
29 -10.8016 2.00000
30 -10.4371 2.00000
31 -10.4221 2.00000
32 -10.4043 2.00000
33 -10.3892 2.00000
34 -10.3165 2.00000
35 -10.2392 2.00000
36 -10.2318 2.00000
37 -10.2175 2.00000
38 -10.1759 2.00000
39 -10.1595 2.00000
40 -10.1186 2.00000
41 -10.0856 2.00000
42 -9.7674 2.00000
43 -9.7489 2.00000
44 -9.7014 2.00000
45 -9.6529 2.00000
46 -9.4319 2.00000
47 -9.3836 2.00000
48 -9.3644 2.00000
49 -9.1669 2.00000
50 -8.8822 2.00000
51 -8.8617 2.00000
52 -8.8102 2.00000
53 -8.7420 2.00000
54 -8.3583 2.00000
55 -8.3412 2.00000
56 -8.3312 2.00000
57 -8.2346 2.00000
58 -7.8589 2.00000
59 -7.8174 2.00000
60 -7.7335 2.00000
61 -7.6591 2.00000
62 -7.4506 2.00000
63 -7.2913 2.00000
64 -7.0569 2.00000
65 -7.0045 2.00000
66 -6.9470 2.00000
67 -6.9292 2.00000
68 -6.9239 2.00000
69 -6.9117 2.00000
70 -6.8748 2.00000
71 -6.8139 2.00000
72 -6.7099 2.00000
73 -6.6518 2.00000
74 -6.5594 2.00000
75 -6.4108 2.00000
76 -6.3411 2.00000
77 -6.2874 2.00000
78 -6.2480 2.00000
79 -6.1966 2.00000
80 -6.1191 2.00000
81 -5.9900 2.00000
82 -5.8528 2.00000
83 -5.8104 2.00000
84 -5.6280 2.00000
85 -5.5761 2.00000
86 -5.5276 2.00000
87 -5.5067 2.00000
88 -5.4895 2.00000
89 -5.4694 2.00000
90 -5.4651 2.00000
91 -5.4503 2.00000
92 -5.3559 2.00000
93 -5.2452 2.00000
94 -5.2028 2.00000
95 -5.1585 2.00000
96 -5.0966 2.00000
97 -5.0087 2.00000
98 -4.9853 2.00000
99 -4.8722 2.00000
100 -4.8680 2.00000
101 -4.8191 2.00000
102 -4.7673 2.00000
103 -4.7058 2.00000
104 -4.6918 2.00000
105 -4.6387 2.00000
106 -4.6073 2.00000
107 -4.5829 2.00000
108 -4.5529 2.00000
109 -4.5181 2.00000
110 -4.4425 2.00000
111 -4.4244 2.00000
112 -4.3458 2.00000
113 -4.3189 2.00000
114 -4.2659 2.00000
115 -4.1530 2.00000
116 -4.1363 2.00000
117 -4.1172 2.00000
118 -4.0264 2.00000
119 -3.9694 2.00000
120 -3.9444 2.00000
121 -3.8344 2.00000
122 -3.7465 2.00000
123 -3.7021 2.00000
124 -3.6887 2.00000
125 -3.6236 2.00000
126 -3.5467 2.00000
127 -3.5221 2.00000
128 -3.5095 2.00000
129 -3.5010 2.00000
130 -3.4927 2.00000
131 -3.4155 2.00000
132 -3.3983 2.00000
133 -3.3186 2.00000
134 -3.2193 2.00000
135 -3.2132 2.00000
136 -3.0532 2.00000
137 -3.0374 2.00000
138 -3.0115 2.00000
139 -2.8994 2.00000
140 -2.8160 2.00000
141 -2.7662 2.00000
142 -2.7502 2.00000
143 -2.6920 2.00000
144 -2.6464 2.00000
145 -2.3410 2.00000
146 -2.2954 2.00000
147 -2.2810 2.00000
148 -2.2192 2.00000
149 -2.1274 2.00000
150 -2.0885 2.00000
151 -2.0597 2.00000
152 -2.0472 2.00000
153 -1.9316 2.00000
154 -1.8904 2.00000
155 -1.7967 2.00000
156 -1.7545 2.00000
157 -1.7116 2.00000
158 -1.6564 2.00001
159 -1.6178 2.00003
160 -1.3342 2.02174
161 -1.3209 2.02631
162 -1.0008 1.38344
163 -0.9788 1.20710
164 -0.8937 0.51352
165 0.2753 -0.00000
166 0.3329 -0.00000
167 0.8820 -0.00000
168 0.8927 -0.00000
169 0.9083 -0.00000
170 0.9237 -0.00000
171 0.9718 -0.00000
172 0.9932 -0.00000
173 1.0167 -0.00000
174 1.0337 -0.00000
175 1.0382 -0.00000
176 1.0691 -0.00000
177 1.0851 -0.00000
178 1.1496 -0.00000
179 1.4156 -0.00000
180 1.4590 -0.00000
181 1.5976 -0.00000
182 1.6325 -0.00000
183 1.6806 -0.00000
184 1.7555 -0.00000
185 1.7834 -0.00000
186 1.8207 -0.00000
187 1.8584 -0.00000
188 1.9331 -0.00000
189 2.0110 -0.00000
190 2.0368 -0.00000
191 2.2791 -0.00000
192 2.3927 -0.00000
193 2.4276 -0.00000
194 2.4362 -0.00000
195 2.4946 -0.00000
196 2.5021 -0.00000
197 2.5556 -0.00000
198 2.6475 -0.00000
199 2.8048 -0.00000
200 2.8812 -0.00000
201 2.9800 -0.00000
202 3.0084 -0.00000
203 3.0772 -0.00000
204 3.1005 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.6743 2.00000
2 -24.1674 2.00000
3 -24.0871 2.00000
4 -23.3636 2.00000
5 -23.0169 2.00000
6 -21.8646 2.00000
7 -21.6207 2.00000
8 -21.6155 2.00000
9 -21.6124 2.00000
10 -21.6107 2.00000
11 -21.5138 2.00000
12 -21.4902 2.00000
13 -20.9256 2.00000
14 -20.9233 2.00000
15 -20.9163 2.00000
16 -20.9114 2.00000
17 -20.6830 2.00000
18 -20.6600 2.00000
19 -20.6163 2.00000
20 -20.5240 2.00000
21 -20.4059 2.00000
22 -20.1841 2.00000
23 -14.9048 2.00000
24 -11.6846 2.00000
25 -11.6781 2.00000
26 -11.6529 2.00000
27 -11.6354 2.00000
28 -11.0979 2.00000
29 -11.0966 2.00000
30 -11.0624 2.00000
31 -11.0389 2.00000
32 -10.5512 2.00000
33 -10.5304 2.00000
34 -10.4771 2.00000
35 -10.4519 2.00000
36 -10.0478 2.00000
37 -9.9893 2.00000
38 -9.9349 2.00000
39 -9.9268 2.00000
40 -9.9263 2.00000
41 -9.9076 2.00000
42 -9.8992 2.00000
43 -9.8640 2.00000
44 -9.5439 2.00000
45 -9.5201 2.00000
46 -9.4966 2.00000
47 -9.4887 2.00000
48 -9.4441 2.00000
49 -9.3781 2.00000
50 -9.2674 2.00000
51 -9.1943 2.00000
52 -8.4269 2.00000
53 -8.3147 2.00000
54 -8.2981 2.00000
55 -8.2945 2.00000
56 -8.2873 2.00000
57 -8.2489 2.00000
58 -8.1940 2.00000
59 -7.9669 2.00000
60 -7.4203 2.00000
61 -7.2260 2.00000
62 -7.1144 2.00000
63 -7.0763 2.00000
64 -7.0168 2.00000
65 -6.9476 2.00000
66 -6.9271 2.00000
67 -6.8989 2.00000
68 -6.8306 2.00000
69 -6.8046 2.00000
70 -6.6487 2.00000
71 -6.5858 2.00000
72 -6.5375 2.00000
73 -6.5041 2.00000
74 -6.4279 2.00000
75 -6.3099 2.00000
76 -6.1589 2.00000
77 -6.1072 2.00000
78 -6.0668 2.00000
79 -5.8966 2.00000
80 -5.8683 2.00000
81 -5.8162 2.00000
82 -5.6379 2.00000
83 -5.6163 2.00000
84 -5.5948 2.00000
85 -5.5878 2.00000
86 -5.4532 2.00000
87 -5.4119 2.00000
88 -5.3631 2.00000
89 -5.3093 2.00000
90 -5.2680 2.00000
91 -5.2583 2.00000
92 -5.2111 2.00000
93 -5.2032 2.00000
94 -5.1834 2.00000
95 -5.1643 2.00000
96 -5.1538 2.00000
97 -5.1068 2.00000
98 -5.0321 2.00000
99 -4.9500 2.00000
100 -4.9153 2.00000
101 -4.8890 2.00000
102 -4.8502 2.00000
103 -4.6723 2.00000
104 -4.5802 2.00000
105 -4.5392 2.00000
106 -4.4730 2.00000
107 -4.4209 2.00000
108 -4.4105 2.00000
109 -4.4063 2.00000
110 -4.4017 2.00000
111 -4.3471 2.00000
112 -4.3223 2.00000
113 -4.2634 2.00000
114 -4.2441 2.00000
115 -4.1892 2.00000
116 -4.1559 2.00000
117 -4.1321 2.00000
118 -4.1273 2.00000
119 -4.1115 2.00000
120 -4.0770 2.00000
121 -4.0634 2.00000
122 -4.0463 2.00000
123 -4.0338 2.00000
124 -3.9559 2.00000
125 -3.9269 2.00000
126 -3.8689 2.00000
127 -3.8512 2.00000
128 -3.8284 2.00000
129 -3.8013 2.00000
130 -3.7523 2.00000
131 -3.6583 2.00000
132 -3.6363 2.00000
133 -3.5703 2.00000
134 -3.4739 2.00000
135 -3.4362 2.00000
136 -3.3182 2.00000
137 -3.2598 2.00000
138 -3.2097 2.00000
139 -3.1747 2.00000
140 -3.0251 2.00000
141 -3.0122 2.00000
142 -2.9818 2.00000
143 -2.9472 2.00000
144 -2.9396 2.00000
145 -2.5629 2.00000
146 -2.5297 2.00000
147 -2.5107 2.00000
148 -2.4996 2.00000
149 -2.4594 2.00000
150 -2.4406 2.00000
151 -2.3649 2.00000
152 -2.3522 2.00000
153 -2.0170 2.00000
154 -1.9990 2.00000
155 -1.9403 2.00000
156 -1.9186 2.00000
157 -1.8898 2.00000
158 -1.8790 2.00000
159 -1.8616 2.00000
160 -1.7942 2.00000
161 -1.7484 2.00000
162 -1.7069 2.00000
163 -1.6306 2.00002
164 -0.9818 1.23182
165 1.0508 -0.00000
166 1.0619 -0.00000
167 1.0722 -0.00000
168 1.0818 -0.00000
169 1.1721 -0.00000
170 1.1904 -0.00000
171 1.2040 -0.00000
172 1.2056 -0.00000
173 1.2398 -0.00000
174 1.2784 -0.00000
175 1.3140 -0.00000
176 1.3245 -0.00000
177 1.6475 -0.00000
178 1.6797 -0.00000
179 1.7055 -0.00000
180 1.7190 -0.00000
181 2.0528 -0.00000
182 2.0626 -0.00000
183 2.1003 -0.00000
184 2.1069 -0.00000
185 2.5661 -0.00000
186 2.5892 -0.00000
187 2.6076 -0.00000
188 2.6421 -0.00000
189 2.6808 -0.00000
190 2.7143 -0.00000
191 2.8252 -0.00000
192 2.9134 -0.00000
193 3.0521 -0.00000
194 3.0682 -0.00000
195 3.0924 -0.00000
196 3.0955 -0.00000
197 3.2260 -0.00000
198 3.2466 -0.00000
199 3.2642 -0.00000
200 3.3120 -0.00000
201 3.6469 -0.00000
202 3.6900 -0.00000
203 3.7181 -0.00000
204 3.7408 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.203 26.797 0.002 0.001 0.000 0.003 0.002 0.000
26.797 37.397 0.002 0.002 0.000 0.004 0.003 0.000
0.002 0.002 4.297 -0.000 -0.000 8.013 -0.001 -0.000
0.001 0.002 -0.000 4.297 -0.000 -0.001 8.013 -0.000
0.000 0.000 -0.000 -0.000 4.297 -0.000 -0.000 8.013
0.003 0.004 8.013 -0.001 -0.000 14.953 -0.001 -0.000
0.002 0.003 -0.001 8.013 -0.000 -0.001 14.953 -0.000
0.000 0.000 -0.000 -0.000 8.013 -0.000 -0.000 14.953
total augmentation occupancy for first ion, spin component: 1
5.535 -2.065 -0.005 0.022 -0.008 0.005 -0.006 0.003
-2.065 0.885 -0.014 -0.029 0.005 0.001 0.006 -0.002
-0.005 -0.014 2.990 0.006 0.003 -0.669 0.003 -0.001
0.022 -0.029 0.006 2.896 0.005 0.003 -0.649 -0.002
-0.008 0.005 0.003 0.005 2.861 -0.001 -0.001 -0.635
0.005 0.001 -0.669 0.003 -0.001 0.158 -0.002 0.000
-0.006 0.006 0.003 -0.649 -0.001 -0.002 0.153 0.000
0.003 -0.002 -0.001 -0.002 -0.635 0.000 0.000 0.149
------------------------ 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 30374.13572-36116.04595 29913.86078 33.93182 103.61467 0.37883
Hartree 34771.56120-29738.02965 33826.09294 -0.55428 93.68929 12.94751
E(xc) -1328.27290 -1329.88069 -1327.64475 0.26611 -0.11855 -0.25195
Local -69403.05541 61586.45329-67961.80706 -33.02815 -201.39307 -20.88953
n-local 889.06474 908.57329 908.39980 -1.33778 0.77002 4.19000
augment -22.44610 -20.67212 -24.11126 -0.03443 -0.02332 0.84440
Kinetic 4567.00336 4546.72446 4503.86184 -0.00719 3.62664 1.93228
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.4527366 -18.3207269 -16.7910581 -0.7639006 0.1656656 -0.8484616
in kB -5.6771757 -13.9559456 -12.7907093 -0.5819068 0.1261970 -0.6463217
external PRESSURE = -10.8079435 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.410E+00 0.146E+03 0.318E+01 0.371E+00 -.147E+03 -.362E+01 0.433E-01 0.581E+00 0.450E+00 -.284E-05 -.512E-03 -.488E-04
-.169E+00 0.895E+02 -.254E+01 0.115E+00 -.897E+02 0.221E+01 0.584E-01 0.184E+00 0.331E+00 -.811E-05 0.123E-03 0.579E-04
-.272E+00 0.147E+03 -.168E+01 0.234E+00 -.148E+03 0.222E+01 0.398E-01 0.422E+00 -.546E+00 0.367E-05 -.491E-03 0.723E-04
0.250E+00 0.936E+02 -.490E+00 -.275E+00 -.933E+02 0.427E+00 0.323E-01 -.363E+00 0.724E-01 0.108E-04 0.262E-04 0.111E-03
0.929E+01 -.318E+02 0.683E+02 -.800E+01 0.327E+02 -.688E+02 -.127E+01 -.898E+00 0.449E+00 -.189E-03 0.177E-02 0.627E-03
0.142E+02 -.331E+02 -.300E+02 -.142E+02 0.320E+02 0.315E+02 0.509E-01 0.109E+01 -.155E+01 -.561E-05 0.120E-02 0.193E-03
0.449E+00 0.336E+02 0.174E+01 -.340E+00 -.328E+02 -.257E+01 -.739E-01 -.876E+00 0.819E+00 -.387E-04 0.377E-03 0.118E-03
-.291E+01 0.214E+03 0.515E+02 0.291E+01 -.213E+03 -.529E+02 0.340E-03 -.105E+01 0.146E+01 -.643E-05 -.712E-03 -.124E-03
0.179E+01 0.351E+02 0.144E+01 -.177E+01 -.341E+02 -.478E+00 -.791E-02 -.947E+00 -.949E+00 0.110E-04 0.406E-03 0.110E-03
-.281E+01 0.216E+03 -.502E+02 0.283E+01 -.215E+03 0.516E+02 -.123E-01 -.128E+01 -.143E+01 0.756E-05 -.852E-03 -.194E-03
0.764E+01 -.394E+03 0.177E+02 -.368E+01 0.394E+03 -.164E+02 -.406E+01 -.362E+00 -.123E+01 0.287E-02 0.516E-02 0.415E-02
-.485E+00 0.147E+03 0.226E+01 0.447E+00 -.147E+03 -.262E+01 0.387E-01 0.153E+00 0.376E+00 -.774E-05 -.305E-03 -.766E-04
-.719E+00 0.920E+02 0.142E+01 0.621E+00 -.915E+02 -.136E+01 0.100E+00 -.480E+00 -.592E-01 -.134E-04 -.546E-04 -.651E-04
-.293E+00 0.144E+03 -.446E+01 0.267E+00 -.144E+03 0.462E+01 0.309E-01 0.519E+00 -.171E+00 0.477E-05 -.312E-03 0.595E-04
0.303E-01 0.846E+02 0.216E+01 -.500E-01 -.850E+02 -.166E+01 0.299E-01 0.416E+00 -.509E+00 0.103E-04 0.459E-04 -.123E-03
-.169E+01 -.319E+02 0.375E+02 0.169E+01 0.311E+02 -.383E+02 0.326E-02 0.833E+00 0.805E+00 -.156E-03 0.118E-02 -.114E-04
0.580E+01 -.261E+01 -.325E+02 -.567E+01 0.519E+01 0.336E+02 -.144E+00 -.281E+01 -.972E+00 0.143E-03 0.150E-02 -.861E-03
0.865E+00 0.341E+02 0.294E+00 -.705E+00 -.332E+02 -.849E+00 -.157E+00 -.976E+00 0.587E+00 -.516E-04 0.691E-03 0.119E-03
-.289E+01 0.217E+03 0.509E+02 0.291E+01 -.216E+03 -.524E+02 -.137E-01 -.135E+01 0.148E+01 -.741E-05 -.849E-03 0.236E-03
0.123E+01 0.283E+02 -.590E+01 -.126E+01 -.278E+02 0.602E+01 0.339E-01 -.526E+00 -.113E+00 0.307E-04 0.656E-03 -.328E-03
-.294E+01 0.215E+03 -.525E+02 0.294E+01 -.214E+03 0.541E+02 -.196E-02 -.106E+01 -.160E+01 0.679E-05 -.635E-03 0.146E-03
-.373E-01 0.147E+03 0.322E+01 0.352E-01 -.147E+03 -.367E+01 0.172E-02 0.555E+00 0.460E+00 0.151E-05 -.508E-03 -.522E-04
0.264E+00 0.908E+02 -.235E+01 -.195E+00 -.910E+02 0.204E+01 -.716E-01 0.237E+00 0.338E+00 0.788E-05 0.136E-03 0.648E-04
-.266E+00 0.146E+03 -.183E+01 0.244E+00 -.147E+03 0.232E+01 0.228E-01 0.463E+00 -.495E+00 -.314E-05 -.491E-03 0.693E-04
-.254E+00 0.934E+02 0.416E+00 0.275E+00 -.929E+02 -.353E+00 -.240E-01 -.492E+00 -.571E-01 -.121E-04 0.425E-04 0.119E-03
-.732E+01 0.168E+02 0.635E+02 0.724E+01 -.146E+02 -.639E+02 0.923E-01 -.239E+01 0.235E+00 0.302E-03 0.118E-02 0.151E-03
-.107E+02 -.408E+02 -.342E+02 0.102E+02 0.399E+02 0.356E+02 0.481E+00 0.923E+00 -.141E+01 -.526E-04 0.166E-02 0.263E-03
-.267E+00 0.364E+02 0.132E+01 0.195E+00 -.353E+02 -.236E+01 0.606E-01 -.107E+01 0.103E+01 0.356E-04 0.386E-03 0.109E-03
-.275E+01 0.215E+03 0.513E+02 0.273E+01 -.214E+03 -.528E+02 0.177E-01 -.109E+01 0.146E+01 0.520E-05 -.685E-03 -.146E-03
-.110E+01 0.306E+02 -.188E+01 0.124E+01 -.300E+02 0.255E+01 -.139E+00 -.548E+00 -.687E+00 -.170E-04 0.493E-03 0.108E-03
-.270E+01 0.215E+03 -.504E+02 0.271E+01 -.214E+03 0.518E+02 -.578E-02 -.123E+01 -.142E+01 -.316E-05 -.861E-03 -.196E-03
-.579E-01 0.147E+03 0.231E+01 0.429E-01 -.147E+03 -.266E+01 0.158E-01 0.218E+00 0.350E+00 0.646E-05 -.303E-03 -.837E-04
0.619E+00 0.918E+02 0.151E+01 -.536E+00 -.914E+02 -.144E+01 -.851E-01 -.378E+00 -.762E-01 0.104E-04 -.432E-04 -.620E-04
-.170E+00 0.145E+03 -.382E+01 0.153E+00 -.146E+03 0.410E+01 0.161E-01 0.385E+00 -.275E+00 -.425E-05 -.312E-03 0.599E-04
0.683E-01 0.871E+02 0.216E+01 -.148E-01 -.874E+02 -.167E+01 -.560E-01 0.322E+00 -.478E+00 -.865E-05 0.666E-04 -.126E-03
0.758E+01 -.257E+02 0.375E+02 -.787E+01 0.248E+02 -.382E+02 0.288E+00 0.913E+00 0.675E+00 0.149E-03 0.129E-02 -.127E-03
-.681E+01 0.455E+01 -.505E+02 0.678E+01 -.377E+01 0.520E+02 0.329E-01 -.739E+00 -.152E+01 -.170E-03 0.147E-02 -.626E-03
-.173E+00 0.382E+02 -.128E+01 0.118E+00 -.373E+02 0.744E+00 0.516E-01 -.852E+00 0.524E+00 0.498E-04 0.672E-03 0.116E-03
-.287E+01 0.217E+03 0.509E+02 0.288E+01 -.216E+03 -.523E+02 -.570E-02 -.134E+01 0.148E+01 0.686E-05 -.826E-03 0.214E-03
-.154E+01 0.329E+02 -.316E+01 0.147E+01 -.323E+02 0.336E+01 0.548E-01 -.558E+00 -.208E+00 -.295E-04 0.698E-03 -.306E-03
-.288E+01 0.216E+03 -.523E+02 0.289E+01 -.214E+03 0.538E+02 -.277E-02 -.110E+01 -.153E+01 -.260E-05 -.625E-03 0.156E-03
0.814E+01 -.375E+03 -.316E+02 -.114E+02 0.378E+03 0.292E+02 0.325E+01 -.269E+01 0.245E+01 -.354E-02 0.472E-02 -.403E-02
0.155E+02 -.159E+03 -.551E+01 -.197E+02 0.159E+03 0.262E+02 0.399E+01 -.548E+00 -.203E+02 0.137E-02 0.628E-02 0.135E-02
0.450E+01 -.440E+03 0.255E+01 0.177E+02 0.461E+03 0.388E+01 -.223E+02 -.210E+02 -.646E+01 -.485E-04 0.222E-02 0.400E-03
0.258E+02 0.631E+03 0.500E+02 -.494E+02 -.653E+03 -.565E+02 0.236E+02 0.212E+02 0.651E+01 0.425E-04 -.805E-03 -.340E-03
0.262E+02 0.631E+03 -.496E+02 -.501E+02 -.652E+03 0.562E+02 0.239E+02 0.210E+02 -.654E+01 0.152E-04 -.177E-02 -.291E-03
-.645E+01 -.431E+03 0.955E+01 0.281E+02 0.453E+03 -.159E+02 -.217E+02 -.220E+02 0.635E+01 0.480E-04 0.279E-02 -.118E-03
0.137E+02 -.401E+03 -.134E+03 -.126E+02 0.417E+03 0.155E+03 -.113E+01 -.164E+02 -.212E+02 0.107E-02 0.478E-02 -.211E-02
0.264E+02 0.630E+03 0.508E+02 -.502E+02 -.651E+03 -.572E+02 0.239E+02 0.209E+02 0.638E+01 0.258E-04 -.168E-02 0.386E-03
0.260E+02 0.623E+03 -.504E+02 -.498E+02 -.643E+03 0.560E+02 0.238E+02 0.202E+02 -.569E+01 0.405E-04 -.686E-03 0.216E-03
0.306E+02 -.286E+03 0.228E+02 -.514E+02 0.283E+03 0.294E+01 0.210E+02 0.311E+01 -.257E+02 -.462E-03 0.428E-02 0.614E-03
-.501E+02 -.443E+03 -.197E+01 0.724E+02 0.464E+03 0.709E+01 -.222E+02 -.212E+02 -.517E+01 -.418E-03 0.262E-02 0.757E-03
0.260E+02 0.630E+03 0.499E+02 -.496E+02 -.651E+03 -.563E+02 0.236E+02 0.212E+02 0.640E+01 -.627E-05 -.792E-03 -.338E-03
0.261E+02 0.629E+03 -.495E+02 -.499E+02 -.650E+03 0.560E+02 0.238E+02 0.209E+02 -.647E+01 0.694E-05 -.177E-02 -.295E-03
-.394E+02 -.453E+03 0.810E+01 0.606E+02 0.476E+03 -.150E+02 -.213E+02 -.223E+02 0.697E+01 -.455E-03 0.241E-02 0.827E-04
-.132E+02 -.217E+03 -.250E+02 0.134E+02 0.217E+03 0.746E+01 -.247E+00 0.858E+00 0.175E+02 -.139E-02 0.674E-02 -.217E-02
0.262E+02 0.630E+03 0.510E+02 -.501E+02 -.651E+03 -.574E+02 0.239E+02 0.209E+02 0.638E+01 -.166E-04 -.168E-02 0.397E-03
0.262E+02 0.626E+03 -.507E+02 -.499E+02 -.647E+03 0.566E+02 0.238E+02 0.206E+02 -.589E+01 0.183E-04 -.698E-03 0.211E-03
0.407E+02 -.883E+02 0.313E+02 -.458E+02 0.894E+02 -.357E+02 0.513E+01 -.110E+01 0.444E+01 -.901E-04 0.377E-03 -.149E-04
-.413E+02 0.110E+03 -.312E+02 0.465E+02 -.111E+03 0.358E+02 -.528E+01 0.808E+00 -.468E+01 -.249E-04 -.115E-03 -.500E-04
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.870E+00 0.470E+01 0.145E-04 -.300E-03 -.184E-04
0.398E+02 -.856E+02 -.277E+02 -.447E+02 0.866E+02 0.320E+02 0.495E+01 -.104E+01 -.431E+01 -.637E-04 0.431E-03 0.108E-03
0.944E+01 -.996E+02 0.164E+02 -.937E+01 0.103E+03 -.217E+02 0.754E-01 -.399E+01 0.558E+01 0.354E-03 0.110E-02 -.522E-03
-.416E+02 0.111E+03 -.308E+02 0.469E+02 -.112E+03 0.355E+02 -.530E+01 0.891E+00 -.469E+01 -.264E-04 -.291E-03 0.802E-05
-.413E+02 0.110E+03 0.300E+02 0.466E+02 -.111E+03 -.346E+02 -.528E+01 0.921E+00 0.463E+01 0.916E-05 -.116E-03 0.372E-06
-.244E+02 -.124E+03 0.244E+02 0.288E+02 0.130E+03 -.248E+02 -.459E+01 -.625E+01 0.335E+00 0.409E-04 0.797E-03 0.184E-03
0.378E+02 -.843E+02 0.310E+02 -.430E+02 0.853E+02 -.353E+02 0.518E+01 -.968E+00 0.437E+01 0.244E-04 0.428E-03 0.105E-03
-.414E+02 0.111E+03 -.312E+02 0.467E+02 -.112E+03 0.359E+02 -.529E+01 0.834E+00 -.469E+01 -.113E-05 -.123E-03 -.328E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.885E+00 0.470E+01 0.120E-04 -.299E-03 -.223E-04
0.327E+02 -.853E+02 -.321E+02 -.376E+02 0.863E+02 0.365E+02 0.484E+01 -.988E+00 -.441E+01 -.169E-03 0.394E-03 0.130E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.861E+00 -.470E+01 0.350E-06 -.296E-03 0.270E-04
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.862E+00 0.465E+01 0.181E-04 -.116E-03 -.165E-04
-.537E+00 -.588E+02 0.771E+01 0.666E+00 0.530E+02 -.838E+01 -.228E+00 0.627E+01 0.834E+00 0.229E-04 -.178E-02 -.473E-04
0.254E+02 -.595E+03 -.573E+02 -.304E+02 0.609E+03 0.573E+02 0.505E+01 -.133E+02 0.111E-01 0.106E-03 0.136E-02 0.689E-03
-.206E+03 -.822E+03 -.558E+02 0.251E+03 0.837E+03 0.482E+02 -.448E+02 -.145E+02 0.753E+01 -.403E-02 0.359E-02 -.315E-02
0.124E+03 -.865E+03 0.340E+03 -.142E+03 0.882E+03 -.377E+03 0.182E+02 -.171E+02 0.377E+02 0.212E-02 0.271E-02 0.467E-02
0.451E+02 -.805E+03 -.325E+03 -.564E+02 0.819E+03 0.369E+03 0.113E+02 -.144E+02 -.437E+02 -.200E-02 0.328E-02 -.654E-02
0.188E+03 -.760E+03 -.353E+02 -.210E+03 0.771E+03 0.426E+02 0.222E+02 -.109E+02 -.724E+01 0.458E-02 0.572E-02 0.249E-02
0.135E+02 -.820E+03 -.272E+02 -.154E+02 0.865E+03 0.329E+02 0.194E+01 -.447E+02 -.580E+01 -.134E-05 -.567E-02 -.347E-03
-.240E+03 -.695E+03 0.234E+03 0.273E+03 0.697E+03 -.248E+03 -.328E+02 -.224E+01 0.142E+02 -.140E-02 0.621E-02 0.766E-02
-----------------------------------------------------------------------------------------------
-.794E+02 0.700E+02 0.390E+02 -.171E-12 0.455E-12 0.284E-13 0.795E+02 -.700E+02 -.390E+02 -.133E-02 0.561E-01 0.390E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51013 7.80081 0.67704 0.003721 -0.001190 0.005092
6.51513 9.75922 4.81520 0.003597 -0.005763 -0.000910
0.76252 7.79235 2.08601 0.001868 -0.000223 -0.002292
0.76316 9.71613 3.44257 0.007183 -0.003512 0.008353
6.59033 13.75025 4.76636 0.016824 -0.016303 -0.034096
0.79232 13.62028 3.30366 0.038906 0.012062 0.032556
6.49276 11.62758 0.72214 0.034811 -0.010996 -0.013147
6.48234 5.82612 4.79262 0.000598 -0.003259 -0.000098
0.76125 11.61716 2.08401 0.011525 0.001637 0.011459
0.73307 5.80587 3.39879 0.000180 -0.000560 0.000089
2.68996 16.69492 5.61004 -0.105726 0.021781 0.082734
6.51493 7.80753 6.12415 0.000128 -0.003607 0.009017
6.50907 9.74397 10.17599 0.001900 -0.013119 -0.007825
0.76496 7.84202 7.52912 0.004512 0.002719 -0.007280
0.77061 9.83330 8.81281 0.009839 0.018673 -0.008357
6.53263 13.61429 10.30638 -0.003145 -0.000155 -0.001916
0.79540 13.75753 8.89338 -0.007833 -0.224580 0.073392
6.52295 11.76326 6.06841 0.003235 -0.026750 0.031307
6.48263 5.80800 10.21475 0.002393 -0.001205 -0.001699
0.77614 11.81636 7.47996 0.003677 0.040624 0.008101
0.73684 5.83858 8.83125 -0.000037 -0.001713 0.006151
2.67917 7.80101 0.67824 -0.000734 0.003654 0.005981
2.68344 9.74781 4.80481 -0.003020 0.053365 0.025763
4.59515 7.80686 2.08570 0.000148 -0.010265 -0.005359
4.60358 9.72912 3.44747 -0.003798 -0.003211 0.004608
2.69376 13.71284 4.72537 0.014936 -0.258959 -0.199891
4.65121 13.72831 3.38187 0.029103 -0.006635 -0.003763
2.71364 11.62387 0.74823 -0.011791 -0.009919 -0.004228
2.64762 5.81694 4.79116 0.001228 0.007367 -0.001943
4.61724 11.68184 2.16324 -0.003997 -0.020612 -0.014908
4.56553 5.81993 3.40142 0.003391 -0.005967 0.001563
2.67516 7.79833 6.12082 0.000465 0.020744 -0.001082
2.69185 9.74861 10.18442 -0.002845 -0.006503 -0.008688
4.59388 7.81996 7.51628 -0.001128 -0.001530 -0.002294
4.59960 9.79882 8.80106 -0.002819 -0.005292 0.011127
2.71366 13.60395 10.33375 -0.001305 -0.009938 0.002519
4.60574 13.71558 8.87420 0.004546 0.038575 -0.022213
2.69485 11.74777 6.07285 -0.003648 0.041351 -0.010991
2.65289 5.80793 10.21618 0.004326 -0.002091 -0.000984
4.61007 11.77701 7.48614 -0.013134 0.009318 -0.005806
4.56719 5.82591 8.82796 0.000902 -0.002096 0.001058
4.52546 16.78820 8.05911 -0.034154 -0.071838 0.067349
2.57318 15.01246 5.66233 -0.186222 -0.213189 0.310549
0.86726 14.92917 2.25900 -0.015457 0.010197 -0.022095
2.56600 4.51060 5.85523 0.002869 0.008366 0.002535
0.64796 4.49537 2.33988 0.003388 0.001312 0.000147
2.78797 14.92974 0.50613 -0.000328 -0.002425 0.017892
0.83710 15.30211 8.47143 -0.010595 0.429976 -0.418945
2.56601 4.50359 0.44495 0.003268 0.002702 0.001295
0.65116 4.55897 7.73579 0.003239 0.003914 0.000655
6.69707 14.96703 5.85218 0.141148 0.095277 0.022606
4.72575 14.98003 2.27530 0.005503 -0.001570 -0.044459
6.39561 4.52277 5.86008 0.002182 -0.000255 0.000155
4.48319 4.51162 2.33963 0.001465 -0.000080 -0.002266
6.60195 14.94573 0.47356 -0.010030 0.011955 0.038189
4.56936 15.11986 8.05769 -0.061280 0.085992 0.009951
6.39767 4.50351 0.44318 0.002650 0.002127 0.000418
4.48092 4.53950 7.74064 0.004208 0.002005 0.000301
0.09972 15.05352 1.61492 -0.001533 0.001024 -0.003414
7.15534 4.44077 6.51292 0.000769 -0.001221 -0.001153
1.40670 4.40542 1.68844 0.000556 -0.001863 0.000634
2.01930 15.04763 1.15847 0.011742 0.005635 -0.004756
0.82985 15.86168 7.62915 0.152705 -0.140399 0.209950
7.15636 4.41037 1.09448 0.000445 -0.001634 -0.001779
1.41425 4.46035 7.08885 -0.000247 -0.001108 0.001110
7.29734 15.75192 5.78151 -0.095279 -0.052252 -0.018648
3.94770 15.08456 1.63846 0.005453 0.014185 0.021771
3.32466 4.42532 6.50836 0.002289 0.000085 -0.001245
5.24160 4.41927 1.68799 0.000711 -0.000688 0.000861
5.84766 15.05639 1.14437 -0.011470 0.016263 0.001212
3.32468 4.41465 1.09678 -0.000018 -0.001379 -0.001235
5.24227 4.44943 7.09036 0.000515 -0.003498 0.001357
3.37897 19.04665 7.03837 -0.099544 0.491916 0.162131
3.40543 17.43978 6.98727 0.041254 0.150619 0.022649
6.03796 17.23292 7.81011 -0.090525 0.059051 -0.048980
2.02575 17.27091 4.25668 -0.000632 0.196459 -0.069172
4.16335 17.21672 9.55467 0.030881 -0.036898 0.101856
1.07372 16.78717 6.35610 -0.010476 -0.167991 0.079750
3.34189 20.03306 7.16392 0.042344 -0.399301 -0.097142
4.23759 16.66986 4.93060 0.129222 -0.107387 -0.301133
-----------------------------------------------------------------------------------
total drift: 0.028506 -0.007402 0.054859
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9515670076 eV
energy without entropy= -445.8729029592 energy(sigma->0) = -445.92534566
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.705 0.919 0.173 1.797
6 0.714 0.919 0.153 1.785
7 0.727 0.940 0.059 1.726
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.598 0.903 0.468 1.970
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.903 0.153 1.776
17 0.709 0.909 0.188 1.806
18 0.727 0.919 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.727 0.910 0.054 1.690
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.713
24 0.725 0.924 0.057 1.706
25 0.723 0.935 0.063 1.721
26 0.706 0.929 0.189 1.823
27 0.714 0.904 0.153 1.771
28 0.727 0.939 0.059 1.724
29 0.706 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.707 0.915 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.719 0.906 0.154 1.778
37 0.707 0.903 0.176 1.786
38 0.727 0.918 0.055 1.700
39 0.706 0.917 0.149 1.772
40 0.725 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.629 0.950 0.481 2.060
43 1.242 2.967 0.006 4.215
44 1.247 2.938 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.194
48 1.241 2.953 0.008 4.202
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.946 0.009 4.198
52 1.247 2.939 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.964 0.005 4.207
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 0.135 0.006 0.000 0.141
63 0.130 0.006 0.000 0.136
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.140 0.006 0.000 0.146
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.128 0.007 0.000 0.135
74 1.008 2.082 0.006 3.097
75 1.475 3.748 0.006 5.229
76 1.473 3.753 0.005 5.232
77 1.474 3.749 0.006 5.229
78 1.471 3.739 0.003 5.213
79 1.471 3.736 0.006 5.213
80 1.476 3.731 0.004 5.211
--------------------------------------------------
tot 61.80 110.37 5.06 177.22
total amount of memory used by VASP MPI-rank0 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 783.109
User time (sec): 781.298
System time (sec): 1.812
Elapsed time (sec): 783.109
Maximum memory used (kb): 1577868.
Average memory used (kb): N/A
Minor page faults: 167049
Major page faults: 0
Voluntary context switches: 8334