./iterations/neb0_image08_iter31_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 15:09:41
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 25 2.35 12 2.35 4 2.35 18 2.36
3 0.099 0.308 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.859 0.542 0.439- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.104 0.538 0.306- 44 1.68 9 2.35 5 2.37 26 2.38
7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.193- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.350 0.662 0.518- 76 1.61 43 1.67 80 1.71 74 1.73 78 1.75
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.100 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.102 0.543 0.822- 48 1.61 16 2.38 36 2.39 20 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 0.466 0.691- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 25 2.35 32 2.36 4 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.542 0.436- 43 1.61 27 2.37 6 2.38 38 2.40
27 0.607 0.541 0.311- 52 1.68 26 2.37 30 2.37 5 2.38
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.198- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.37
36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.39
37 0.600 0.541 0.821- 56 1.63 36 2.38 40 2.38 16 2.39
38 0.351 0.464 0.561- 23 2.38 40 2.38 20 2.38 26 2.40
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.37 38 2.38 37 2.38 18 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.594 0.662 0.745- 77 1.59 75 1.60 56 1.66 74 1.69
43 0.356 0.596 0.516- 26 1.61 11 1.67
44 0.113 0.589 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.115 0.603 0.780- 63 1.00 17 1.61
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 0.868 0.592 0.536- 66 0.99 5 1.64
52 0.615 0.591 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.67
56 0.597 0.596 0.744- 37 1.63 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.092 0.625 0.705- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.949 0.622 0.529- 51 0.99
67 0.515 0.595 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.441 0.751 0.652- 79 1.01
74 0.442 0.688 0.650- 42 1.69 11 1.73
75 0.791 0.679 0.720- 42 1.60
76 0.274 0.679 0.385- 11 1.61
77 0.547 0.680 0.882- 42 1.59
78 0.139 0.665 0.579- 11 1.75
79 0.435 0.790 0.660- 73 1.01
80 0.559 0.676 0.471- 11 1.71
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)
0.849321950 0.307785670 0.062611870
0.849876500 0.385245780 0.444390310
0.099229460 0.307505690 0.192613360
0.099202380 0.383536590 0.317613410
0.858628140 0.542262950 0.438602190
0.103946300 0.537851880 0.305974200
0.847829190 0.458899690 0.066333560
0.845637060 0.229838220 0.442200420
0.099464590 0.458666100 0.192552540
0.095403180 0.229089560 0.313707930
0.349756100 0.661653830 0.517702060
0.849811900 0.308075120 0.564956050
0.849506750 0.384458320 0.939084970
0.099518190 0.309233280 0.694488680
0.100248290 0.387695050 0.813086340
0.851594380 0.537226600 0.950640530
0.102148040 0.542615450 0.821889620
0.850901850 0.464311060 0.560306140
0.845651630 0.229109160 0.942590010
0.100614240 0.466149540 0.690994790
0.095779870 0.230239710 0.814896160
0.349315500 0.307796060 0.062730340
0.349822440 0.385058540 0.443477720
0.599388860 0.307979640 0.192583380
0.600444340 0.383889130 0.318164550
0.353790800 0.542389200 0.435800860
0.606707150 0.540558330 0.310605270
0.353157950 0.458875540 0.068308170
0.345335390 0.229551260 0.442013420
0.602137090 0.460401490 0.197864960
0.595566090 0.229532180 0.313885690
0.348934500 0.307857880 0.564707370
0.350776980 0.384652910 0.939772000
0.599255640 0.308540950 0.693578730
0.600074430 0.386602280 0.812239720
0.352220250 0.536983140 0.952617290
0.600281410 0.540720170 0.820973750
0.351110230 0.464331270 0.560960670
0.345784380 0.229111580 0.942729770
0.601267310 0.464732660 0.691362930
0.595641200 0.229845800 0.814664180
0.594065550 0.661543130 0.745219440
0.355751550 0.595797670 0.515718260
0.112769010 0.589448740 0.209206220
0.334605390 0.178066740 0.540505980
0.084289860 0.177347000 0.215946660
0.363779260 0.589230950 0.046539040
0.115317290 0.603336810 0.780392560
0.334521970 0.177583240 0.041070670
0.084673290 0.179635880 0.713997000
0.867606300 0.591818890 0.536374000
0.615218580 0.591240740 0.211482180
0.834370400 0.178439870 0.540905700
0.584745770 0.177858180 0.215920050
0.861514010 0.589864000 0.043725380
0.597071560 0.596157020 0.744298810
0.834584980 0.177584370 0.040918600
0.584470300 0.179001930 0.714407490
0.012717700 0.594057740 0.149627720
0.933539120 0.175213380 0.601147320
0.183309430 0.173817910 0.155816050
0.263360030 0.593937110 0.106411630
0.091661640 0.625480300 0.705286070
0.933580500 0.173983250 0.101068620
0.184224750 0.175857720 0.654231260
0.949238550 0.621777590 0.528882210
0.514674500 0.594959750 0.151614480
0.433654830 0.174692910 0.600764790
0.683696480 0.174256690 0.155745470
0.763032130 0.594295890 0.105135000
0.433555800 0.174107010 0.101215900
0.683826400 0.175515130 0.654373680
0.440557420 0.750699090 0.651948730
0.441846800 0.687533040 0.650342180
0.790575150 0.679364150 0.720199120
0.274286040 0.679400170 0.385186850
0.547206130 0.679871230 0.881987120
0.139135200 0.664999010 0.578726560
0.435377440 0.790256060 0.660384940
0.558549670 0.675544730 0.471251720
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)
0.84932195 0.30778567 0.06261187
0.84987650 0.38524578 0.44439031
0.09922946 0.30750569 0.19261336
0.09920238 0.38353659 0.31761341
0.85862814 0.54226295 0.43860219
0.10394630 0.53785188 0.30597420
0.84782919 0.45889969 0.06633356
0.84563706 0.22983822 0.44220042
0.09946459 0.45866610 0.19255254
0.09540318 0.22908956 0.31370793
0.34975610 0.66165383 0.51770206
0.84981190 0.30807512 0.56495605
0.84950675 0.38445832 0.93908497
0.09951819 0.30923328 0.69448868
0.10024829 0.38769505 0.81308634
0.85159438 0.53722660 0.95064053
0.10214804 0.54261545 0.82188962
0.85090185 0.46431106 0.56030614
0.84565163 0.22910916 0.94259001
0.10061424 0.46614954 0.69099479
0.09577987 0.23023971 0.81489616
0.34931550 0.30779606 0.06273034
0.34982244 0.38505854 0.44347772
0.59938886 0.30797964 0.19258338
0.60044434 0.38388913 0.31816455
0.35379080 0.54238920 0.43580086
0.60670715 0.54055833 0.31060527
0.35315795 0.45887554 0.06830817
0.34533539 0.22955126 0.44201342
0.60213709 0.46040149 0.19786496
0.59556609 0.22953218 0.31388569
0.34893450 0.30785788 0.56470737
0.35077698 0.38465291 0.93977200
0.59925564 0.30854095 0.69357873
0.60007443 0.38660228 0.81223972
0.35222025 0.53698314 0.95261729
0.60028141 0.54072017 0.82097375
0.35111023 0.46433127 0.56096067
0.34578438 0.22911158 0.94272977
0.60126731 0.46473266 0.69136293
0.59564120 0.22984580 0.81466418
0.59406555 0.66154313 0.74521944
0.35575155 0.59579767 0.51571826
0.11276901 0.58944874 0.20920622
0.33460539 0.17806674 0.54050598
0.08428986 0.17734700 0.21594666
0.36377926 0.58923095 0.04653904
0.11531729 0.60333681 0.78039256
0.33452197 0.17758324 0.04107067
0.08467329 0.17963588 0.71399700
0.86760630 0.59181889 0.53637400
0.61521858 0.59124074 0.21148218
0.83437040 0.17843987 0.54090570
0.58474577 0.17785818 0.21592005
0.86151401 0.58986400 0.04372538
0.59707156 0.59615702 0.74429881
0.83458498 0.17758437 0.04091860
0.58447030 0.17900193 0.71440749
0.01271770 0.59405774 0.14962772
0.93353912 0.17521338 0.60114732
0.18330943 0.17381791 0.15581605
0.26336003 0.59393711 0.10641163
0.09166164 0.62548030 0.70528607
0.93358050 0.17398325 0.10106862
0.18422475 0.17585772 0.65423126
0.94923855 0.62177759 0.52888221
0.51467450 0.59495975 0.15161448
0.43365483 0.17469291 0.60076479
0.68369648 0.17425669 0.15574547
0.76303213 0.59429589 0.10513500
0.43355580 0.17410701 0.10121590
0.68382640 0.17551513 0.65437368
0.44055742 0.75069909 0.65194873
0.44184680 0.68753304 0.65034218
0.79057515 0.67936415 0.72019912
0.27428604 0.67940017 0.38518685
0.54720613 0.67987123 0.88198712
0.13913520 0.66499901 0.57872656
0.43537744 0.79025606 0.66038494
0.55854967 0.67554473 0.47125172
position of ions in cartesian coordinates (Angst):
6.50843904 7.79504144 0.67854111
6.51268861 9.75681167 4.81597333
0.76040527 7.78795061 2.08740106
0.76019776 9.71352439 3.44205910
6.57975330 13.73345992 4.75324597
0.79655089 13.62174428 3.31592196
6.49699987 11.62218533 0.71887404
6.48020135 5.82092873 4.79224092
0.76220710 11.61626938 2.08674194
0.73108411 5.80196801 3.39973440
2.68021597 16.75717723 5.61047183
6.51219357 7.80237210 6.12257560
6.50985518 9.73686830 10.17710798
0.76261784 7.83170390 7.52635439
0.76821267 9.81884238 8.81162807
6.52585289 13.60590832 10.30233859
0.78277065 13.74238741 8.90703150
6.52054597 11.75923477 6.07218332
6.48031301 5.80246441 10.21509301
0.77101698 11.80579648 7.48849020
0.73397072 5.83109694 8.83124156
2.67683961 7.79530457 0.67982500
2.68072434 9.75206960 4.80608336
4.59317677 7.79995396 2.08707616
4.60126502 9.72245288 3.44803195
2.71113428 13.73665736 4.72288723
4.64925756 13.69028838 3.36611007
2.70628469 11.62157370 0.74027340
2.64633963 5.81366112 4.79021436
4.61423673 11.66022022 2.14431402
4.56388250 5.81317790 3.40166083
2.67391997 7.79687024 6.11988059
2.68803908 9.74179653 10.18455350
4.59215589 7.81416981 7.51649303
4.59843036 9.79116666 8.80245303
2.69909900 13.59974240 10.32376125
4.60001647 13.69438717 8.89710598
2.69059280 11.75974661 6.07927663
2.64978028 5.80252570 10.21660763
4.60757152 11.76991229 7.49247983
4.56445808 5.82112070 8.82872753
4.55238372 16.75437362 8.07613683
2.72615970 15.08929095 5.58897287
0.86416020 14.92849668 2.26722220
2.56411456 4.50975387 5.85760384
0.64592163 4.49152559 2.34027010
2.78767685 14.92298089 0.50435568
0.88368792 15.28022872 8.45731707
2.56347531 4.49750865 0.44509353
0.64885989 4.54949422 7.73777113
6.64855384 14.98852357 5.81282450
4.71448150 14.97388123 2.29188737
6.39386381 4.51920384 5.86193571
4.48096531 4.50447184 2.33998172
6.60186801 14.93901364 0.47386331
4.57541907 15.09839192 8.06615972
6.39550816 4.49753727 0.44344551
4.47885436 4.53343868 7.74221972
0.09745701 15.04522513 1.62155450
7.15380363 4.43748910 6.51478981
1.40471849 4.40214715 1.68861905
2.01815425 15.04217004 1.15321050
0.70241231 15.84103917 7.64336851
7.15412073 4.40633459 1.09530691
1.41173268 4.45380779 7.09007426
7.27410993 15.74726360 5.73163402
3.94400216 15.06806962 1.64308554
3.32314033 4.42430758 6.51064423
5.23923450 4.41325978 1.68785415
5.84719152 15.05125657 1.13937533
3.32238145 4.40946896 1.09690302
5.24023009 4.44513129 7.09161771
3.37603557 19.01235529 7.06533789
3.38591621 17.41259928 7.04792729
6.05825643 17.20571234 7.80498512
2.10188135 17.20662459 4.17437004
4.19329529 17.21855475 9.55832374
1.06620695 16.84189793 6.27181020
3.33634086 20.01418303 7.15676329
4.28022198 17.10898094 5.10707742
--------------------------------------------------------------------------------------------------------
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 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. 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 2356
Maximum index for augmentation-charges 4219 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2103904E+04 (-0.1160450E+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 = 23869.80398434
-Hartree energ DENC = -38043.40854479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25224929
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00416194
eigenvalues EBANDS = -532.83490038
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2103.90430328 eV
energy without entropy = 2103.90014134 energy(sigma->0) = 2103.90291597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2245188E+04 (-0.2155384E+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 = 23869.80398434
-Hartree energ DENC = -38043.40854479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25224929
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01289738
eigenvalues EBANDS = -2778.03175889
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.28381979 eV
energy without entropy = -141.29671716 energy(sigma->0) = -141.28811891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3252648E+03 (-0.3220370E+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 = 23869.80398434
-Hartree energ DENC = -38043.40854479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25224929
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02038888
eigenvalues EBANDS = -3103.26326257
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.54860973 eV
energy without entropy = -466.52822084 energy(sigma->0) = -466.54181343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1228381E+02 (-0.1223507E+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 = 23869.80398434
-Hartree energ DENC = -38043.40854479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25224929
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02304132
eigenvalues EBANDS = -3115.54441837
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.83241797 eV
energy without entropy = -478.80937665 energy(sigma->0) = -478.82473753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4552166E+00 (-0.4550031E+00)
number of electron 325.9999886 magnetization
augmentation part 12.2205961 magnetization
Broyden mixing:
rms(total) = 0.42894E+01 rms(broyden)= 0.42860E+01
rms(prec ) = 0.44757E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23869.80398434
-Hartree energ DENC = -38043.40854479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25224929
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02312270
eigenvalues EBANDS = -3115.99955363
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.28763461 eV
energy without entropy = -479.26451191 energy(sigma->0) = -479.27992704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.3168349E+02 (-0.1443153E+02)
number of electron 325.9999888 magnetization
augmentation part 9.4285549 magnetization
Broyden mixing:
rms(total) = 0.27104E+01 rms(broyden)= 0.27084E+01
rms(prec ) = 0.27677E+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 = 23869.80398434
-Hartree energ DENC = -38449.53029257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.58748907
PAW double counting = 19935.47462033 -19266.54785265
entropy T*S EENTRO = 0.01033206
eigenvalues EBANDS = -2698.28429547
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.60414069 eV
energy without entropy = -447.61447275 energy(sigma->0) = -447.60758471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.4138799E+00 (-0.4425158E+01)
number of electron 325.9999898 magnetization
augmentation part 9.1278699 magnetization
Broyden mixing:
rms(total) = 0.13540E+01 rms(broyden)= 0.13520E+01
rms(prec ) = 0.14222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0039
1.2104 0.7975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23869.80398434
-Hartree energ DENC = -38499.88052921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.54814040
PAW double counting = 26958.28709271 -26289.33651496
entropy T*S EENTRO = -0.01308675
eigenvalues EBANDS = -2652.30898135
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.01802062 eV
energy without entropy = -448.00493387 energy(sigma->0) = -448.01365837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) : 0.1051537E+01 (-0.7879088E+00)
number of electron 325.9999888 magnetization
augmentation part 9.0080325 magnetization
Broyden mixing:
rms(total) = 0.99013E+00 rms(broyden)= 0.98736E+00
rms(prec ) = 0.10670E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0240
1.2860 1.2860 0.5000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23869.80398434
-Hartree energ DENC = -38508.92679997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.23085431
PAW double counting = 30980.18441110 -30310.90345723
entropy T*S EENTRO = 0.00413851
eigenvalues EBANDS = -2645.24148870
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.96648344 eV
energy without entropy = -446.97062195 energy(sigma->0) = -446.96786294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.8462915E+00 (-0.1024988E+01)
number of electron 325.9999899 magnetization
augmentation part 9.4295670 magnetization
Broyden mixing:
rms(total) = 0.55776E+00 rms(broyden)= 0.55303E+00
rms(prec ) = 0.64431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1440
2.2288 0.9657 0.9657 0.4161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23869.80398434
-Hartree energ DENC = -38523.60874598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.49733214
PAW double counting = 33029.97192340 -32360.48329330
entropy T*S EENTRO = -0.00700740
eigenvalues EBANDS = -2631.17625938
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.12019198 eV
energy without entropy = -446.11318458 energy(sigma->0) = -446.11785618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.6906944E-01 (-0.9051317E-01)
number of electron 325.9999885 magnetization
augmentation part 9.0767360 magnetization
Broyden mixing:
rms(total) = 0.64443E+00 rms(broyden)= 0.63969E+00
rms(prec ) = 0.72728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0748
2.2747 1.0464 1.0464 0.6668 0.3395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23869.80398434
-Hartree energ DENC = -38553.84308859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56799314
PAW double counting = 35144.24869228 -34475.01042598
entropy T*S EENTRO = 0.02140723
eigenvalues EBANDS = -2603.85969804
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.18926143 eV
energy without entropy = -446.21066866 energy(sigma->0) = -446.19639717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.5705227E+00 (-0.2097958E+00)
number of electron 325.9999893 magnetization
augmentation part 9.1999983 magnetization
Broyden mixing:
rms(total) = 0.10547E+00 rms(broyden)= 0.10029E+00
rms(prec ) = 0.11015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0741
2.2891 1.3339 0.9015 0.9015 0.6734 0.3453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23869.80398434
-Hartree energ DENC = -38558.47405545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81033150
PAW double counting = 35149.19547077 -34479.85974325
entropy T*S EENTRO = -0.07213883
eigenvalues EBANDS = -2598.90446196
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61873869 eV
energy without entropy = -445.54659985 energy(sigma->0) = -445.59469241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2847722E-01 (-0.1838809E-01)
number of electron 325.9999893 magnetization
augmentation part 9.2160709 magnetization
Broyden mixing:
rms(total) = 0.82797E-01 rms(broyden)= 0.82513E-01
rms(prec ) = 0.86529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0146
2.2571 1.4680 0.8317 0.8317 0.6835 0.6835 0.3467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23869.80398434
-Hartree energ DENC = -38557.06824467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87650839
PAW double counting = 35050.48330234 -34381.06513648
entropy T*S EENTRO = -0.07593881
eigenvalues EBANDS = -2600.48356522
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64721590 eV
energy without entropy = -445.57127710 energy(sigma->0) = -445.62190297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.4624200E-02 (-0.4202403E-02)
number of electron 325.9999893 magnetization
augmentation part 9.2307453 magnetization
Broyden mixing:
rms(total) = 0.68962E-01 rms(broyden)= 0.68821E-01
rms(prec ) = 0.75085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1197
2.2584 2.2584 0.9403 0.9403 0.7788 0.7788 0.6578 0.3451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23869.80398434
-Hartree energ DENC = -38557.69209206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91415096
PAW double counting = 34971.31796213 -34301.88519993
entropy T*S EENTRO = -0.07708009
eigenvalues EBANDS = -2599.91543966
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65184010 eV
energy without entropy = -445.57476001 energy(sigma->0) = -445.62614674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4874550E-02 (-0.4357818E-02)
number of electron 325.9999892 magnetization
augmentation part 9.1989199 magnetization
Broyden mixing:
rms(total) = 0.82338E-01 rms(broyden)= 0.81863E-01
rms(prec ) = 0.93022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1780
2.7670 2.5219 1.0188 0.9650 0.9650 0.7392 0.7392 0.3438 0.5421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23869.80398434
-Hartree energ DENC = -38557.69003386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99256541
PAW double counting = 34853.38348993 -34183.92982443
entropy T*S EENTRO = -0.06784485
eigenvalues EBANDS = -2600.03092540
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65671465 eV
energy without entropy = -445.58886980 energy(sigma->0) = -445.63409970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1436846E-02 (-0.3912460E-02)
number of electron 325.9999894 magnetization
augmentation part 9.2472276 magnetization
Broyden mixing:
rms(total) = 0.59659E-01 rms(broyden)= 0.58826E-01
rms(prec ) = 0.69037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1317
2.7165 2.3739 1.1778 0.9275 0.9275 0.9160 0.6938 0.6938 0.3436 0.5463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23869.80398434
-Hartree energ DENC = -38557.87510560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02916853
PAW double counting = 34749.04677969 -34079.54789785
entropy T*S EENTRO = -0.07826688
eigenvalues EBANDS = -2599.91868794
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65815150 eV
energy without entropy = -445.57988462 energy(sigma->0) = -445.63206254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5156071E-04 (-0.1527561E-02)
number of electron 325.9999893 magnetization
augmentation part 9.2156472 magnetization
Broyden mixing:
rms(total) = 0.46985E-01 rms(broyden)= 0.46450E-01
rms(prec ) = 0.53383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0996
2.7847 2.3326 1.4391 0.9228 0.9228 0.7827 0.7827 0.8085 0.5852 0.3419
0.3927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23869.80398434
-Hartree energ DENC = -38558.25202087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07759473
PAW double counting = 34777.96567787 -34108.48220184
entropy T*S EENTRO = -0.07089323
eigenvalues EBANDS = -2599.58221826
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65820306 eV
energy without entropy = -445.58730983 energy(sigma->0) = -445.63457198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.4805948E-03 (-0.5312017E-03)
number of electron 325.9999893 magnetization
augmentation part 9.2288378 magnetization
Broyden mixing:
rms(total) = 0.76598E-02 rms(broyden)= 0.71184E-02
rms(prec ) = 0.10474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
2.8157 2.1860 2.1860 1.0524 0.9447 0.9447 0.7966 0.7966 0.6363 0.6363
0.3429 0.4741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23869.80398434
-Hartree energ DENC = -38558.50563273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09171243
PAW double counting = 34780.92604700 -34111.44256089
entropy T*S EENTRO = -0.07546486
eigenvalues EBANDS = -2599.33864315
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65868365 eV
energy without entropy = -445.58321879 energy(sigma->0) = -445.63352870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2916617E-02 (-0.9961308E-04)
number of electron 325.9999893 magnetization
augmentation part 9.2246267 magnetization
Broyden mixing:
rms(total) = 0.92142E-02 rms(broyden)= 0.91876E-02
rms(prec ) = 0.11125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2088
2.7719 2.7719 2.5275 0.9309 0.9309 1.0278 1.0278 0.7454 0.7454 0.8184
0.6286 0.3427 0.4445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23869.80398434
-Hartree energ DENC = -38558.44745422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10888067
PAW double counting = 34787.36120935 -34117.87877719
entropy T*S EENTRO = -0.07447147
eigenvalues EBANDS = -2599.41684596
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66160027 eV
energy without entropy = -445.58712880 energy(sigma->0) = -445.63677645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.2648551E-02 (-0.9306964E-04)
number of electron 325.9999893 magnetization
augmentation part 9.2351958 magnetization
Broyden mixing:
rms(total) = 0.27610E-01 rms(broyden)= 0.27464E-01
rms(prec ) = 0.31772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2281
2.9051 2.7596 2.7596 1.0276 1.0276 1.0978 1.0978 0.9013 0.7442 0.7442
0.6706 0.6706 0.3427 0.4452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23869.80398434
-Hartree energ DENC = -38558.24145662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10369905
PAW double counting = 34788.81966150 -34119.33802980
entropy T*S EENTRO = -0.07667928
eigenvalues EBANDS = -2599.61730221
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66424882 eV
energy without entropy = -445.58756954 energy(sigma->0) = -445.63868906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.1354628E-02 (-0.1061047E-03)
number of electron 325.9999893 magnetization
augmentation part 9.2227567 magnetization
Broyden mixing:
rms(total) = 0.16193E-01 rms(broyden)= 0.15887E-01
rms(prec ) = 0.18367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2343
3.6822 2.4492 1.9874 1.9874 0.9248 0.9248 1.0083 1.0083 0.9158 0.7463
0.7463 0.7119 0.6380 0.3427 0.4415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23869.80398434
-Hartree energ DENC = -38557.99624724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10759321
PAW double counting = 34783.78153361 -34114.30188981
entropy T*S EENTRO = -0.07368443
eigenvalues EBANDS = -2599.86876733
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66560345 eV
energy without entropy = -445.59191902 energy(sigma->0) = -445.64104197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.4254954E-03 (-0.3506406E-04)
number of electron 325.9999893 magnetization
augmentation part 9.2271100 magnetization
Broyden mixing:
rms(total) = 0.48268E-02 rms(broyden)= 0.48042E-02
rms(prec ) = 0.53272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2634
4.0448 2.4805 2.0738 2.0738 1.1119 1.1119 0.9861 0.9861 0.8362 0.7645
0.7645 0.7869 0.7869 0.6221 0.3427 0.4419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23869.80398434
-Hartree energ DENC = -38557.82709741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09895777
PAW double counting = 34776.19284443 -34106.71003745
entropy T*S EENTRO = -0.07474089
eigenvalues EBANDS = -2600.03181395
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66602895 eV
energy without entropy = -445.59128805 energy(sigma->0) = -445.64111532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.4770946E-03 (-0.1649612E-04)
number of electron 325.9999893 magnetization
augmentation part 9.2264625 magnetization
Broyden mixing:
rms(total) = 0.80923E-02 rms(broyden)= 0.80859E-02
rms(prec ) = 0.92568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3708
5.6006 2.5900 2.3099 2.3099 1.1341 1.1341 1.0131 1.0131 0.9348 0.9348
0.7451 0.7451 0.7204 0.7204 0.6151 0.3427 0.4414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23869.80398434
-Hartree energ DENC = -38557.77186530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10072817
PAW double counting = 34779.75084485 -34110.26674542
entropy T*S EENTRO = -0.07437041
eigenvalues EBANDS = -2600.09095647
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66650604 eV
energy without entropy = -445.59213563 energy(sigma->0) = -445.64171590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.4159389E-03 (-0.1225615E-04)
number of electron 325.9999893 magnetization
augmentation part 9.2292708 magnetization
Broyden mixing:
rms(total) = 0.40438E-02 rms(broyden)= 0.39354E-02
rms(prec ) = 0.45485E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3984
6.3755 2.9387 2.3413 2.0566 1.3470 1.0231 1.0231 1.1056 0.9472 0.9472
0.7529 0.7529 0.3427 0.7099 0.7099 0.7440 0.6115 0.4413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23869.80398434
-Hartree energ DENC = -38557.72884281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10152386
PAW double counting = 34784.26597598 -34114.78228609
entropy T*S EENTRO = -0.07521947
eigenvalues EBANDS = -2600.13393199
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66692198 eV
energy without entropy = -445.59170251 energy(sigma->0) = -445.64184882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1559800E-03 (-0.3940353E-05)
number of electron 325.9999893 magnetization
augmentation part 9.2286569 magnetization
Broyden mixing:
rms(total) = 0.26516E-02 rms(broyden)= 0.26509E-02
rms(prec ) = 0.29832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4098
6.7249 2.9859 2.3437 1.8898 1.8898 0.9991 0.9991 0.9389 0.9389 1.0374
1.0374 0.7527 0.7527 0.3427 0.7415 0.7415 0.4413 0.6435 0.5849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23869.80398434
-Hartree energ DENC = -38557.71151193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10220282
PAW double counting = 34786.52406442 -34117.04148322
entropy T*S EENTRO = -0.07511486
eigenvalues EBANDS = -2600.15109373
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66707796 eV
energy without entropy = -445.59196310 energy(sigma->0) = -445.64203967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.7727729E-04 (-0.1168481E-05)
number of electron 325.9999893 magnetization
augmentation part 9.2276021 magnetization
Broyden mixing:
rms(total) = 0.81961E-03 rms(broyden)= 0.77928E-03
rms(prec ) = 0.92072E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4265
7.0743 3.1130 2.3393 2.3393 1.5011 1.0034 1.0034 1.0025 1.0025 1.0335
1.0335 1.0239 0.7555 0.7555 0.3427 0.7584 0.7584 0.4413 0.6458 0.6030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23869.80398434
-Hartree energ DENC = -38557.67543412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10177320
PAW double counting = 34785.83638611 -34116.35401207
entropy T*S EENTRO = -0.07488219
eigenvalues EBANDS = -2600.18684471
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66715524 eV
energy without entropy = -445.59227305 energy(sigma->0) = -445.64219451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.5299297E-04 (-0.5757877E-06)
number of electron 325.9999893 magnetization
augmentation part 9.2278134 magnetization
Broyden mixing:
rms(total) = 0.28534E-03 rms(broyden)= 0.28502E-03
rms(prec ) = 0.34720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4558
7.3129 3.0399 2.5337 2.5337 1.8618 1.0102 1.0102 1.1032 1.1032 0.9984
0.9984 1.0262 1.0262 0.7532 0.7532 0.3427 0.7334 0.7334 0.4413 0.6063
0.6499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23869.80398434
-Hartree energ DENC = -38557.63399682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10017283
PAW double counting = 34784.93192646 -34115.44927913
entropy T*S EENTRO = -0.07492183
eigenvalues EBANDS = -2600.22696829
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66720823 eV
energy without entropy = -445.59228640 energy(sigma->0) = -445.64223429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.3742300E-04 (-0.2553098E-06)
number of electron 325.9999893 magnetization
augmentation part 9.2277614 magnetization
Broyden mixing:
rms(total) = 0.68822E-03 rms(broyden)= 0.68709E-03
rms(prec ) = 0.78827E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4776
7.5579 3.3276 2.7322 2.5331 1.9501 1.0128 1.0128 1.0642 1.0642 1.2595
0.9684 0.9684 1.0874 0.3427 0.7543 0.7543 0.9375 0.4413 0.7375 0.7375
0.6061 0.6567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23869.80398434
-Hartree energ DENC = -38557.60669100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09978264
PAW double counting = 34784.25220694 -34114.76942063
entropy T*S EENTRO = -0.07489097
eigenvalues EBANDS = -2600.25409117
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66724565 eV
energy without entropy = -445.59235468 energy(sigma->0) = -445.64228200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1744872E-04 (-0.1167225E-06)
number of electron 325.9999893 magnetization
augmentation part 9.2278919 magnetization
Broyden mixing:
rms(total) = 0.37921E-03 rms(broyden)= 0.37846E-03
rms(prec ) = 0.42467E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5231
7.7101 3.7511 3.0548 2.3682 2.0879 1.5881 1.3139 1.3139 1.0226 1.0226
0.9704 0.9704 0.3427 0.7539 0.7539 0.9449 0.9449 0.9258 0.4413 0.7429
0.7429 0.6067 0.6564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23869.80398434
-Hartree energ DENC = -38557.59355570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09968752
PAW double counting = 34784.22174667 -34114.73893404
entropy T*S EENTRO = -0.07491770
eigenvalues EBANDS = -2600.26714840
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66726310 eV
energy without entropy = -445.59234540 energy(sigma->0) = -445.64229054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1132250E-04 (-0.7800649E-07)
number of electron 325.9999893 magnetization
augmentation part 9.2280583 magnetization
Broyden mixing:
rms(total) = 0.23936E-03 rms(broyden)= 0.23322E-03
rms(prec ) = 0.27147E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5375
7.7649 4.1491 2.9728 2.2119 2.1576 2.1576 1.0181 1.0181 1.2206 1.2206
0.9746 0.9746 1.0382 1.0382 1.0685 0.3427 0.7540 0.7540 0.4413 0.8872
0.7372 0.7372 0.6065 0.6555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23869.80398434
-Hartree energ DENC = -38557.58578469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10001621
PAW double counting = 34784.42881608 -34114.94606313
entropy T*S EENTRO = -0.07495915
eigenvalues EBANDS = -2600.27515829
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66727442 eV
energy without entropy = -445.59231528 energy(sigma->0) = -445.64228804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3266789E-05 (-0.3709706E-07)
number of electron 325.9999893 magnetization
augmentation part 9.2280583 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23869.80398434
-Hartree energ DENC = -38557.58050103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10014683
PAW double counting = 34784.62987843 -34115.14721905
entropy T*S EENTRO = -0.07494617
eigenvalues EBANDS = -2600.28049524
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66727769 eV
energy without entropy = -445.59233152 energy(sigma->0) = -445.64229563
--------------------------------------------------------------------------------------------------------
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 -89.8779 2 -89.8943 3 -89.8734 4 -89.8690 5 -90.0283
6 -90.0331 7 -89.7501 8 -90.2260 9 -89.7597 10 -90.2181
11 -89.9909 12 -89.8505 13 -89.8852 14 -89.8753 15 -89.9662
16 -90.1027 17 -90.1032 18 -89.8684 19 -90.2108 20 -89.9210
21 -90.2261 22 -89.8781 23 -89.9184 24 -89.8788 25 -89.8635
26 -90.0141 27 -90.0525 28 -89.7433 29 -90.2313 30 -89.7691
31 -90.2206 32 -89.8587 33 -89.8920 34 -89.8591 35 -89.9297
36 -90.0835 37 -90.2118 38 -89.8915 39 -90.2117 40 -89.9127
41 -90.2217 42 -90.2008 43 -76.2766 44 -76.7872 45 -77.0037
46 -77.0008 47 -76.7445 48 -76.3967 49 -77.0024 50 -77.0095
51 -76.4246 52 -76.7808 53 -76.9945 54 -77.0001 55 -76.8022
56 -76.5699 57 -77.0025 58 -76.9968 59 -39.9987 60 -40.3075
61 -40.3355 62 -39.8848 63 -39.6723 64 -40.3325 65 -40.3130
66 -40.0466 67 -39.9378 68 -40.3180 69 -40.3325 70 -39.9556
71 -40.3351 72 -40.3037 73 -37.2419 74 -68.3068 75 -80.4477
76 -79.6342 77 -80.3530 78 -79.8503 79 -77.7035 80 -79.5887
E-fermi : -0.9030 XC(G=0): -5.5329 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8428 2.00000
2 -24.3296 2.00000
3 -24.2688 2.00000
4 -23.5779 2.00000
5 -23.2270 2.00000
6 -21.8367 2.00000
7 -21.7402 2.00000
8 -21.6964 2.00000
9 -21.6062 2.00000
10 -21.2108 2.00000
11 -21.2084 2.00000
12 -21.2071 2.00000
13 -21.2039 2.00000
14 -21.0268 2.00000
15 -21.0014 2.00000
16 -20.7710 2.00000
17 -20.7112 2.00000
18 -20.6844 2.00000
19 -20.5847 2.00000
20 -20.5326 2.00000
21 -20.4404 2.00000
22 -20.3382 2.00000
23 -15.1459 2.00000
24 -12.3913 2.00000
25 -11.7024 2.00000
26 -11.3908 2.00000
27 -11.3169 2.00000
28 -10.9714 2.00000
29 -10.9170 2.00000
30 -10.7638 2.00000
31 -10.6153 2.00000
32 -10.4423 2.00000
33 -10.4363 2.00000
34 -10.3278 2.00000
35 -10.3119 2.00000
36 -10.2190 2.00000
37 -10.1569 2.00000
38 -10.0958 2.00000
39 -10.0751 2.00000
40 -10.0515 2.00000
41 -9.7052 2.00000
42 -9.6821 2.00000
43 -9.6548 2.00000
44 -9.6320 2.00000
45 -9.5149 2.00000
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47 -9.2872 2.00000
48 -9.1886 2.00000
49 -9.1038 2.00000
50 -8.8630 2.00000
51 -8.8556 2.00000
52 -8.7087 2.00000
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54 -8.4981 2.00000
55 -8.3211 2.00000
56 -8.1156 2.00000
57 -7.8903 2.00000
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61 -7.6729 2.00000
62 -7.6464 2.00000
63 -7.5388 2.00000
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65 -7.1475 2.00000
66 -7.0366 2.00000
67 -7.0036 2.00000
68 -6.9535 2.00000
69 -6.8834 2.00000
70 -6.8770 2.00000
71 -6.7782 2.00000
72 -6.7335 2.00000
73 -6.6632 2.00000
74 -6.5898 2.00000
75 -6.4803 2.00000
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77 -6.3142 2.00000
78 -6.2717 2.00000
79 -6.2234 2.00000
80 -5.9679 2.00000
81 -5.8851 2.00000
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83 -5.7480 2.00000
84 -5.7311 2.00000
85 -5.6079 2.00000
86 -5.5856 2.00000
87 -5.5720 2.00000
88 -5.4952 2.00000
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90 -5.3211 2.00000
91 -5.2585 2.00000
92 -5.1804 2.00000
93 -5.1083 2.00000
94 -5.0534 2.00000
95 -5.0285 2.00000
96 -5.0233 2.00000
97 -4.9331 2.00000
98 -4.8854 2.00000
99 -4.8473 2.00000
100 -4.7993 2.00000
101 -4.7646 2.00000
102 -4.7371 2.00000
103 -4.7273 2.00000
104 -4.6866 2.00000
105 -4.6616 2.00000
106 -4.6333 2.00000
107 -4.6190 2.00000
108 -4.5248 2.00000
109 -4.4942 2.00000
110 -4.4603 2.00000
111 -4.4394 2.00000
112 -4.3531 2.00000
113 -4.3253 2.00000
114 -4.3085 2.00000
115 -4.2439 2.00000
116 -4.1903 2.00000
117 -4.1381 2.00000
118 -4.1323 2.00000
119 -4.0714 2.00000
120 -4.0534 2.00000
121 -3.9985 2.00000
122 -3.9250 2.00000
123 -3.8153 2.00000
124 -3.7893 2.00000
125 -3.7143 2.00000
126 -3.6923 2.00000
127 -3.6620 2.00000
128 -3.6281 2.00000
129 -3.6067 2.00000
130 -3.5501 2.00000
131 -3.5203 2.00000
132 -3.5041 2.00000
133 -3.4513 2.00000
134 -3.3925 2.00000
135 -3.2383 2.00000
136 -3.2124 2.00000
137 -3.1796 2.00000
138 -2.6539 2.00000
139 -2.6400 2.00000
140 -2.5782 2.00000
141 -2.4677 2.00000
142 -2.3822 2.00000
143 -2.3635 2.00000
144 -2.3396 2.00000
145 -2.3215 2.00000
146 -2.2764 2.00000
147 -2.2619 2.00000
148 -2.2422 2.00000
149 -2.2242 2.00000
150 -2.1409 2.00000
151 -2.0633 2.00000
152 -1.9936 2.00000
153 -1.9797 2.00000
154 -1.9575 2.00000
155 -1.9162 2.00000
156 -1.8913 2.00000
157 -1.8167 2.00000
158 -1.7491 2.00000
159 -1.6363 2.00000
160 -1.4727 2.00043
161 -1.0831 2.02301
162 -0.9578 1.44516
163 -0.9025 0.99599
164 -0.6245 -0.06409
165 0.2781 -0.00000
166 0.6049 -0.00000
167 0.6131 -0.00000
168 0.6702 -0.00000
169 0.6717 -0.00000
170 0.6758 -0.00000
171 0.8614 -0.00000
172 0.8871 -0.00000
173 0.9413 -0.00000
174 0.9508 -0.00000
175 1.0202 -0.00000
176 1.1538 -0.00000
177 1.1843 -0.00000
178 1.3355 -0.00000
179 1.5621 -0.00000
180 1.5795 -0.00000
181 1.6784 -0.00000
182 1.6925 -0.00000
183 2.0331 -0.00000
184 2.0448 -0.00000
185 2.1020 -0.00000
186 2.1867 -0.00000
187 2.2450 -0.00000
188 2.2662 -0.00000
189 2.3693 -0.00000
190 2.3989 -0.00000
191 2.4354 -0.00000
192 2.4486 -0.00000
193 2.5068 -0.00000
194 2.5407 -0.00000
195 2.5899 -0.00000
196 2.7645 -0.00000
197 2.7740 -0.00000
198 2.8230 -0.00000
199 2.9623 -0.00000
200 3.0621 -0.00000
201 3.1361 -0.00000
202 3.1546 -0.00000
203 3.1571 -0.00000
204 3.1767 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8416 2.00000
2 -24.3284 2.00000
3 -24.2693 2.00000
4 -23.5783 2.00000
5 -23.2255 2.00000
6 -21.8358 2.00000
7 -21.5847 2.00000
8 -21.5804 2.00000
9 -21.5505 2.00000
10 -21.5472 2.00000
11 -21.4454 2.00000
12 -21.4172 2.00000
13 -20.8920 2.00000
14 -20.8885 2.00000
15 -20.8535 2.00000
16 -20.8489 2.00000
17 -20.6828 2.00000
18 -20.6335 2.00000
19 -20.6102 2.00000
20 -20.5704 2.00000
21 -20.5105 2.00000
22 -20.3416 2.00000
23 -15.1448 2.00000
24 -11.8665 2.00000
25 -11.8527 2.00000
26 -11.2256 2.00000
27 -11.2126 2.00000
28 -10.9856 2.00000
29 -10.9731 2.00000
30 -10.8578 2.00000
31 -10.8445 2.00000
32 -10.7105 2.00000
33 -10.6685 2.00000
34 -10.5495 2.00000
35 -10.5313 2.00000
36 -10.3429 2.00000
37 -10.3286 2.00000
38 -10.3095 2.00000
39 -10.2906 2.00000
40 -9.7432 2.00000
41 -9.7149 2.00000
42 -9.6400 2.00000
43 -9.5894 2.00000
44 -9.5864 2.00000
45 -9.4305 2.00000
46 -9.4224 2.00000
47 -9.4185 2.00000
48 -9.3619 2.00000
49 -9.3065 2.00000
50 -8.7089 2.00000
51 -8.6854 2.00000
52 -8.5782 2.00000
53 -8.4919 2.00000
54 -8.4775 2.00000
55 -8.3968 2.00000
56 -8.2539 2.00000
57 -8.0622 2.00000
58 -7.7397 2.00000
59 -7.6458 2.00000
60 -7.5696 2.00000
61 -7.5594 2.00000
62 -7.4773 2.00000
63 -7.3882 2.00000
64 -7.3138 2.00000
65 -7.1066 2.00000
66 -6.9106 2.00000
67 -6.8345 2.00000
68 -6.8110 2.00000
69 -6.7011 2.00000
70 -6.6661 2.00000
71 -6.5453 2.00000
72 -6.4609 2.00000
73 -6.4039 2.00000
74 -6.3190 2.00000
75 -6.0870 2.00000
76 -6.0338 2.00000
77 -6.0032 2.00000
78 -5.9663 2.00000
79 -5.8859 2.00000
80 -5.8268 2.00000
81 -5.8076 2.00000
82 -5.7198 2.00000
83 -5.6115 2.00000
84 -5.4984 2.00000
85 -5.4921 2.00000
86 -5.4413 2.00000
87 -5.4147 2.00000
88 -5.4048 2.00000
89 -5.3923 2.00000
90 -5.3554 2.00000
91 -5.3092 2.00000
92 -5.2801 2.00000
93 -5.2649 2.00000
94 -5.2024 2.00000
95 -5.1305 2.00000
96 -5.0606 2.00000
97 -5.0479 2.00000
98 -5.0084 2.00000
99 -4.9804 2.00000
100 -4.9276 2.00000
101 -4.9146 2.00000
102 -4.8631 2.00000
103 -4.7904 2.00000
104 -4.7402 2.00000
105 -4.6969 2.00000
106 -4.6344 2.00000
107 -4.5952 2.00000
108 -4.5608 2.00000
109 -4.5318 2.00000
110 -4.5138 2.00000
111 -4.4776 2.00000
112 -4.3994 2.00000
113 -4.3782 2.00000
114 -4.3353 2.00000
115 -4.2893 2.00000
116 -4.2445 2.00000
117 -4.2327 2.00000
118 -4.2151 2.00000
119 -4.1481 2.00000
120 -4.0501 2.00000
121 -4.0215 2.00000
122 -3.9638 2.00000
123 -3.9490 2.00000
124 -3.9235 2.00000
125 -3.8477 2.00000
126 -3.8384 2.00000
127 -3.8041 2.00000
128 -3.7674 2.00000
129 -3.6676 2.00000
130 -3.6458 2.00000
131 -3.6305 2.00000
132 -3.4053 2.00000
133 -3.3731 2.00000
134 -3.3552 2.00000
135 -3.3313 2.00000
136 -3.2768 2.00000
137 -3.2645 2.00000
138 -3.2188 2.00000
139 -3.1181 2.00000
140 -3.0831 2.00000
141 -3.0807 2.00000
142 -3.0345 2.00000
143 -2.9252 2.00000
144 -2.9166 2.00000
145 -2.6182 2.00000
146 -2.5612 2.00000
147 -2.3675 2.00000
148 -2.3618 2.00000
149 -2.2527 2.00000
150 -2.2403 2.00000
151 -2.1897 2.00000
152 -2.1761 2.00000
153 -2.0765 2.00000
154 -2.0629 2.00000
155 -1.9942 2.00000
156 -1.9402 2.00000
157 -1.9158 2.00000
158 -1.9028 2.00000
159 -1.8826 2.00000
160 -1.8400 2.00000
161 -1.7872 2.00000
162 -1.6989 2.00000
163 -1.6804 2.00000
164 -0.9059 1.02490
165 0.3548 -0.00000
166 0.3664 -0.00000
167 0.8170 -0.00000
168 0.8231 -0.00000
169 1.4701 -0.00000
170 1.5350 -0.00000
171 1.5957 -0.00000
172 1.6046 -0.00000
173 1.6177 -0.00000
174 1.6349 -0.00000
175 1.7568 -0.00000
176 1.7649 -0.00000
177 1.9450 -0.00000
178 1.9631 -0.00000
179 2.1660 -0.00000
180 2.2012 -0.00000
181 2.2145 -0.00000
182 2.2292 -0.00000
183 2.3318 -0.00000
184 2.3400 -0.00000
185 2.3506 -0.00000
186 2.3723 -0.00000
187 2.3797 -0.00000
188 2.3918 -0.00000
189 2.5590 -0.00000
190 2.5754 -0.00000
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192 2.6366 -0.00000
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195 3.2778 -0.00000
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200 3.4687 -0.00000
201 3.5057 -0.00000
202 3.5122 -0.00000
203 3.5955 -0.00000
204 3.6560 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8423 2.00000
2 -24.3292 2.00000
3 -24.2682 2.00000
4 -23.5776 2.00000
5 -23.2266 2.00000
6 -21.8362 2.00000
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11 -21.2085 2.00000
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106 -4.5973 2.00000
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128 -3.4768 2.00000
129 -3.4729 2.00000
130 -3.4532 2.00000
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136 -3.1570 2.00000
137 -3.0068 2.00000
138 -2.9696 2.00000
139 -2.8563 2.00000
140 -2.7813 2.00000
141 -2.7266 2.00000
142 -2.7048 2.00000
143 -2.6567 2.00000
144 -2.6262 2.00000
145 -2.2980 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30039.37835-35768.53505 29598.89490 94.07587 67.95887 62.26005
Hartree 34434.56922-29399.33231 33522.30115 30.13269 63.75136 49.68185
E(xc) -1328.30961 -1329.89141 -1327.64902 0.30957 -0.12046 -0.12278
Local -68732.29363 60900.18303-67342.99155 -121.93572 -136.18931 -117.18518
n-local 890.73012 907.98586 908.47443 -0.86644 0.70764 3.52182
augment -22.62997 -20.36488 -24.12616 -0.35753 -0.00277 0.78541
Kinetic 4567.17746 4546.66820 4504.50397 -2.61756 3.92569 0.06662
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.8214006 -18.7299071 -16.0356181 -1.2591123 0.0310193 -0.9921896
in kB -5.1962510 -14.2676415 -12.2152474 -0.9591378 0.0236292 -0.7558076
external PRESSURE = -10.5597133 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.411E+02 -.870E+02 0.314E+02 -.462E+02 0.880E+02 -.359E+02 0.515E+01 -.105E+01 0.447E+01 0.114E-05 -.151E-03 -.273E-04
-.412E+02 0.110E+03 -.311E+02 0.465E+02 -.111E+03 0.357E+02 -.528E+01 0.805E+00 -.468E+01 -.232E-05 0.989E-04 -.135E-04
-.417E+02 0.111E+03 0.312E+02 0.470E+02 -.112E+03 -.359E+02 -.530E+01 0.865E+00 0.470E+01 0.906E-05 0.189E-04 -.765E-05
0.405E+02 -.849E+02 -.279E+02 -.455E+02 0.860E+02 0.322E+02 0.501E+01 -.105E+01 -.434E+01 0.296E-04 -.157E-03 -.550E-04
0.194E+02 -.102E+03 0.230E+02 -.204E+02 0.106E+03 -.283E+02 0.126E+01 -.426E+01 0.574E+01 -.650E-04 -.202E-03 0.523E-04
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.529E+01 0.876E+00 -.470E+01 -.111E-07 0.228E-04 0.151E-04
-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.347E+02 -.528E+01 0.900E+00 0.463E+01 -.117E-04 0.981E-04 0.114E-04
-.293E+02 -.121E+03 0.247E+02 0.341E+02 0.127E+03 -.252E+02 -.487E+01 -.619E+01 0.441E+00 -.454E-04 -.227E-03 0.982E-05
0.369E+02 -.826E+02 0.310E+02 -.420E+02 0.835E+02 -.354E+02 0.511E+01 -.893E+00 0.443E+01 0.577E-05 -.155E-03 -.284E-04
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.834E+00 -.469E+01 -.634E-05 0.943E-04 -.171E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.877E+00 0.470E+01 -.235E-06 0.194E-04 -.392E-05
0.340E+02 -.850E+02 -.332E+02 -.390E+02 0.860E+02 0.377E+02 0.496E+01 -.101E+01 -.449E+01 0.606E-04 -.158E-03 -.693E-04
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.854E+00 -.470E+01 0.127E-04 0.185E-04 0.251E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.849E+00 0.465E+01 -.549E-05 0.976E-04 0.239E-05
0.518E+00 -.619E+02 0.176E+01 -.407E+00 0.569E+02 -.208E+01 -.234E+00 0.592E+01 0.562E+00 -.175E-04 0.292E-03 0.161E-04
0.466E+02 -.574E+03 -.879E+02 -.530E+02 0.587E+03 0.890E+02 0.618E+01 -.122E+02 -.831E+00 -.168E-03 -.355E-03 0.425E-04
-.212E+03 -.809E+03 -.623E+02 0.257E+03 0.824E+03 0.542E+02 -.446E+02 -.150E+02 0.810E+01 0.849E-03 -.766E-03 0.358E-03
0.118E+03 -.829E+03 0.352E+03 -.134E+03 0.843E+03 -.392E+03 0.157E+02 -.135E+02 0.402E+02 -.490E-03 -.839E-03 -.358E-03
0.429E+02 -.802E+03 -.329E+03 -.543E+02 0.817E+03 0.372E+03 0.115E+02 -.156E+02 -.436E+02 0.378E-03 -.970E-03 0.720E-03
0.197E+03 -.747E+03 -.279E+02 -.222E+03 0.756E+03 0.369E+02 0.258E+02 -.947E+01 -.900E+01 -.950E-03 -.930E-03 -.213E-03
0.170E+02 -.827E+03 -.319E+02 -.189E+02 0.871E+03 0.360E+02 0.191E+01 -.441E+02 -.424E+01 -.775E-04 0.895E-03 0.637E-04
-.247E+03 -.760E+03 0.247E+03 0.279E+03 0.769E+03 -.259E+03 -.318E+02 -.942E+01 0.108E+02 0.447E-03 -.106E-02 -.132E-02
-----------------------------------------------------------------------------------------------
-.729E+02 0.661E+02 0.373E+02 -.171E-12 0.159E-11 0.568E-13 0.729E+02 -.661E+02 -.372E+02 -.252E-03 -.129E-01 -.703E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50844 7.79504 0.67854 0.002865 -0.004084 0.011268
6.51269 9.75681 4.81597 0.007788 -0.006869 -0.001264
0.76041 7.78795 2.08740 0.002094 0.001810 -0.004253
0.76020 9.71352 3.44206 0.008880 -0.008500 0.008956
6.57975 13.73346 4.75325 0.021368 0.021677 -0.009941
0.79655 13.62174 3.31592 0.059376 0.040716 0.065265
6.49700 11.62219 0.71887 0.052643 -0.014328 -0.003149
6.48020 5.82093 4.79224 0.000236 -0.005615 -0.002387
0.76221 11.61627 2.08674 0.027288 0.010277 0.040311
0.73108 5.80197 3.39973 0.000012 -0.004159 0.000511
2.68022 16.75718 5.61047 -0.152238 0.136284 0.097245
6.51219 7.80237 6.12258 -0.000111 0.002095 0.008810
6.50986 9.73687 10.17711 0.001795 -0.018122 -0.012414
0.76262 7.83170 7.52635 0.004870 0.008306 -0.012425
0.76821 9.81884 8.81163 0.010050 0.028958 -0.010804
6.52585 13.60591 10.30234 -0.007813 -0.003613 0.006639
0.78277 13.74239 8.90703 -0.012450 -0.368126 0.139259
6.52055 11.75923 6.07218 0.004230 -0.029837 0.050019
6.48031 5.80246 10.21509 -0.001089 -0.006589 -0.001283
0.77102 11.80580 7.48849 0.001642 0.056235 0.007383
0.73397 5.83110 8.83124 0.000775 -0.007674 0.007021
2.67684 7.79530 0.67983 -0.000242 0.002920 0.008738
2.68072 9.75207 4.80608 -0.009940 0.083959 0.034270
4.59318 7.79995 2.08708 -0.000558 -0.007973 -0.009588
4.60127 9.72245 3.44803 -0.013023 -0.001445 0.004286
2.71113 13.73666 4.72289 0.024316 -0.439836 -0.307871
4.64926 13.69029 3.36611 0.025101 -0.024449 -0.007796
2.70628 11.62157 0.74027 -0.020607 -0.028098 0.004756
2.64634 5.81366 4.79021 0.002613 0.007104 -0.003080
4.61424 11.66022 2.14431 -0.004454 -0.021442 -0.025886
4.56388 5.81318 3.40166 0.002545 -0.006290 -0.000194
2.67392 7.79687 6.11988 0.003221 0.037193 -0.000971
2.68804 9.74180 10.18455 -0.000726 -0.011770 -0.015654
4.59216 7.81417 7.51649 0.001280 -0.001718 -0.007035
4.59843 9.79117 8.80245 -0.006686 -0.008144 0.019978
2.69910 13.59974 10.32376 0.009448 -0.019924 0.017123
4.60002 13.69439 8.89711 0.001726 0.027886 -0.023751
2.69059 11.75975 6.07928 0.001372 0.095619 -0.019620
2.64978 5.80253 10.21661 0.002971 -0.007207 -0.002734
4.60757 11.76991 7.49248 -0.026074 0.012535 -0.016619
4.56446 5.82112 8.82873 -0.000028 -0.006109 0.001843
4.55238 16.75437 8.07614 -0.079465 -0.071031 0.155905
2.72616 15.08929 5.58897 -0.019206 -0.112711 0.378646
0.86416 14.92850 2.26722 -0.021248 0.000463 -0.033128
2.56411 4.50975 5.85760 0.004953 0.012846 0.002975
0.64592 4.49153 2.34027 0.004917 0.002973 -0.001834
2.78768 14.92298 0.50436 -0.004036 -0.011730 0.025691
0.88369 15.28023 8.45732 -0.082013 0.793323 -0.762670
2.56348 4.49751 0.44509 0.005043 0.005369 0.001547
0.64886 4.54949 7.73777 0.003537 0.004035 -0.002380
6.64855 14.98852 5.81282 0.110268 -0.009938 0.009267
4.71448 14.97388 2.29189 0.016278 -0.005457 -0.052671
6.39386 4.51920 5.86194 0.003797 0.002065 0.000316
4.48097 4.50447 2.33998 0.002979 0.001513 -0.004612
6.60187 14.93901 0.47386 -0.020051 0.008588 0.048209
4.57542 15.09839 8.06616 -0.019539 0.076920 0.018256
6.39551 4.49754 0.44345 0.004601 0.004319 0.000605
4.47885 4.53344 7.74222 0.005533 0.003055 -0.001546
0.09746 15.04523 1.62155 -0.006108 -0.002003 -0.006324
7.15380 4.43749 6.51479 -0.001012 -0.003431 -0.002373
1.40472 4.40215 1.68862 -0.001812 -0.002835 0.001099
2.01815 15.04217 1.15321 0.016421 0.018475 -0.002733
0.70241 15.84104 7.64337 0.290747 -0.359097 0.476853
7.15412 4.40633 1.09531 -0.002274 -0.003165 -0.003562
1.41173 4.45381 7.09007 -0.001638 -0.002390 0.000691
7.27411 15.74726 5.73163 -0.077153 0.038670 -0.077311
3.94400 15.06807 1.64309 0.000524 0.021221 0.031603
3.32314 4.42431 6.51064 0.000691 0.000627 -0.002911
5.23923 4.41326 1.68785 -0.001547 -0.001600 0.001836
5.84719 15.05126 1.13938 -0.016695 0.027125 0.002349
3.32238 4.40947 1.09690 -0.002713 -0.002921 -0.002426
5.24023 4.44513 7.09162 -0.001106 -0.005404 0.001505
3.37604 19.01236 7.06534 -0.123858 0.896490 0.243432
3.38592 17.41260 7.04793 -0.151069 0.295793 0.238095
6.05826 17.20571 7.80499 -0.103275 0.049460 -0.077848
2.10188 17.20662 4.17437 -0.139990 0.264365 -0.178287
4.19330 17.21855 9.55832 0.065235 -0.069715 0.214773
1.06621 16.84190 6.27181 0.120246 -0.231427 0.004480
3.33634 20.01418 7.15676 0.061847 -0.789228 -0.132185
4.28022 17.10898 5.10708 0.133726 -0.355267 -0.548289
-----------------------------------------------------------------------------------
total drift: 0.055034 -0.011785 0.097249
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6672776914 eV
energy without entropy= -445.5923315203 energy(sigma->0) = -445.64229563
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.724 0.926 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.705 0.919 0.169 1.793
6 0.712 0.919 0.153 1.784
7 0.726 0.941 0.060 1.727
8 0.707 0.914 0.148 1.769
9 0.726 0.938 0.060 1.724
10 0.706 0.916 0.149 1.771
11 0.596 0.905 0.475 1.976
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.725 0.922 0.057 1.704
15 0.723 0.918 0.060 1.701
16 0.717 0.913 0.153 1.783
17 0.707 0.916 0.188 1.811
18 0.727 0.919 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.910 0.054 1.691
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.925 0.057 1.706
25 0.723 0.935 0.063 1.721
26 0.704 0.926 0.189 1.819
27 0.714 0.913 0.153 1.779
28 0.727 0.940 0.059 1.726
29 0.706 0.914 0.148 1.769
30 0.727 0.934 0.059 1.720
31 0.706 0.915 0.148 1.770
32 0.725 0.926 0.057 1.708
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 0.716 0.914 0.154 1.784
37 0.706 0.909 0.174 1.789
38 0.727 0.913 0.054 1.694
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.629 0.955 0.486 2.069
43 1.238 2.979 0.005 4.222
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.936 0.009 4.193
48 1.239 2.956 0.008 4.203
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.943 0.009 4.196
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.192
56 1.237 2.968 0.005 4.210
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 0.133 0.005 0.000 0.139
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.142 0.006 0.000 0.148
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.125 0.006 0.000 0.132
74 1.017 2.063 0.007 3.087
75 1.474 3.749 0.006 5.229
76 1.473 3.755 0.005 5.234
77 1.474 3.750 0.006 5.230
78 1.471 3.740 0.003 5.214
79 1.472 3.731 0.006 5.209
80 1.481 3.707 0.004 5.193
--------------------------------------------------
tot 61.79 110.38 5.06 177.24
total amount of memory used by VASP MPI-rank0 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. 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): 792.409
User time (sec): 790.685
System time (sec): 1.724
Elapsed time (sec): 792.486
Maximum memory used (kb): 1583904.
Average memory used (kb): N/A
Minor page faults: 177531
Major page faults: 0
Voluntary context switches: 8362