iterations/neb0_image07_iter43_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 17:52:00
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 2.37 3 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.37 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.33 2 2.36 3 2.36 23 2.36
5 0.857 0.541 0.437- 51 1.66 6 2.36 27 2.36 18 2.39
6 0.105 0.538 0.309- 44 1.68 26 2.34 5 2.36 9 2.37
7 0.851 0.459 0.066- 13 2.34 30 2.36 16 2.36 9 2.37
8 0.845 0.230 0.442- 53 1.69 31 2.36 10 2.37 12 2.39
9 0.101 0.459 0.194- 4 2.33 28 2.36 7 2.37 6 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.37 3 2.38
11 0.343 0.661 0.516- 76 1.63 43 1.66 78 1.68 74 1.79 80 1.81
12 0.849 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 0.099 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.387 0.813- 33 2.36 13 2.36 14 2.37 20 2.39
16 0.849 0.537 0.949- 55 1.68 37 2.35 17 2.36 7 2.36
17 0.102 0.543 0.826- 48 1.66 36 2.34 16 2.36 20 2.41
18 0.851 0.464 0.563- 2 2.37 20 2.37 40 2.37 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.467 0.693- 18 2.37 38 2.38 15 2.39 17 2.41
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.37 39 2.38
23 0.349 0.386 0.445- 4 2.36 25 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.358 0.541 0.431- 43 1.68 27 2.33 6 2.34 38 2.37
27 0.608 0.539 0.308- 52 1.68 26 2.33 30 2.36 5 2.36
28 0.351 0.458 0.068- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.40
30 0.602 0.459 0.194- 25 2.34 7 2.36 27 2.36 28 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.349 0.308 0.565- 23 2.36 14 2.37 34 2.37 29 2.40
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 33 2.36 13 2.36 34 2.36 40 2.38
36 0.349 0.537 0.952- 47 1.68 17 2.34 37 2.34 28 2.35
37 0.598 0.539 0.826- 56 1.66 36 2.34 16 2.35 40 2.38
38 0.350 0.466 0.562- 40 2.37 26 2.37 20 2.38 23 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.598 0.659 0.746- 77 1.59 75 1.60 56 1.62 74 1.74
43 0.373 0.596 0.516- 11 1.66 26 1.68
44 0.111 0.590 0.211- 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 0.365 0.589 0.047- 62 1.01 36 1.68
48 0.142 0.603 0.771- 63 0.97 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.862 0.592 0.533- 66 0.98 5 1.66
52 0.615 0.591 0.213- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.01 16 1.68
56 0.599 0.595 0.746- 42 1.62 37 1.66
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.105- 47 1.01
63 0.061 0.620 0.716- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.940 0.622 0.519- 51 0.98
67 0.514 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.434 0.753 0.660- 79 1.00
74 0.448 0.689 0.648- 42 1.74 11 1.79
75 0.791 0.679 0.716- 42 1.60
76 0.296 0.680 0.376- 11 1.63
77 0.548 0.680 0.880- 42 1.59
78 0.138 0.668 0.568- 11 1.68
79 0.432 0.793 0.662- 73 1.00
80 0.560 0.688 0.493- 11 1.81
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)
0.849059580 0.307501420 0.063183800
0.849888570 0.385171860 0.444630320
0.099093700 0.307337090 0.192686060
0.099316440 0.383470490 0.317687640
0.856855780 0.541182030 0.436819120
0.105153140 0.538468930 0.308764290
0.850948300 0.458686900 0.065832730
0.845314880 0.229620870 0.442034530
0.100722800 0.458955040 0.194063080
0.095201230 0.228877980 0.313967100
0.343271330 0.661154270 0.515751480
0.849366030 0.307916570 0.565062100
0.849699090 0.384016240 0.939034290
0.099440660 0.308912310 0.693831570
0.100202800 0.387493590 0.812589510
0.849303200 0.537430980 0.948816870
0.102303810 0.543177530 0.825851390
0.851079480 0.463844840 0.562899120
0.845325860 0.228891870 0.942535640
0.100162040 0.466813350 0.692570350
0.095548320 0.229901320 0.815126550
0.349020330 0.307569830 0.063122200
0.348923660 0.386451550 0.444968380
0.598999050 0.307555050 0.192546270
0.599596380 0.383681530 0.318210540
0.357848590 0.540849630 0.430616060
0.607844380 0.538768810 0.308322270
0.351242400 0.458406630 0.067741680
0.345326810 0.229581280 0.441792280
0.602157180 0.459285130 0.194394530
0.595388690 0.229167340 0.314063600
0.349000220 0.308342710 0.564520260
0.350025160 0.384234050 0.939682520
0.598939620 0.308250050 0.693485300
0.599431470 0.386200450 0.812765390
0.349100830 0.536518810 0.951554610
0.597601670 0.539169930 0.825605860
0.349963480 0.465996880 0.562314650
0.345584580 0.228857650 0.942638700
0.599996040 0.464559780 0.691340040
0.595362100 0.229543610 0.814842650
0.597924250 0.659186360 0.745597850
0.372983000 0.596147130 0.515637060
0.111362980 0.589575120 0.210506930
0.334575280 0.178182610 0.540730170
0.084226390 0.177153500 0.216030540
0.364555580 0.588634030 0.046779630
0.142057940 0.603103410 0.771137920
0.334337510 0.177306940 0.040993420
0.084508060 0.179231050 0.714223640
0.862385260 0.592051590 0.533199220
0.614649000 0.590897370 0.212649120
0.834290060 0.178269040 0.541010430
0.584526510 0.177534800 0.215897360
0.860913510 0.589708130 0.044571250
0.598771600 0.595027240 0.745698200
0.834466650 0.177331590 0.040846070
0.584455920 0.178668970 0.714556640
0.011538760 0.593249930 0.150113050
0.933400130 0.175118380 0.601288210
0.183092630 0.173712360 0.155786690
0.263989470 0.593915270 0.105394470
0.060543950 0.620235550 0.716144740
0.933317460 0.173827580 0.101076440
0.183911290 0.175616910 0.654318510
0.939688270 0.622058420 0.518503130
0.513592190 0.594079240 0.153268210
0.433656670 0.174745790 0.600925730
0.683419530 0.174062380 0.155702540
0.761660410 0.594362320 0.104697980
0.433209820 0.173907570 0.101227990
0.683698200 0.175296860 0.654413880
0.433583450 0.753176010 0.659786960
0.447920470 0.689184850 0.647653530
0.791299940 0.679074140 0.716479160
0.296256030 0.680138770 0.376146460
0.548302810 0.680217060 0.879627990
0.137896500 0.667824280 0.567834590
0.432227430 0.792681280 0.662406280
0.560238140 0.688124350 0.493123980
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)
0.84905958 0.30750142 0.06318380
0.84988857 0.38517186 0.44463032
0.09909370 0.30733709 0.19268606
0.09931644 0.38347049 0.31768764
0.85685578 0.54118203 0.43681912
0.10515314 0.53846893 0.30876429
0.85094830 0.45868690 0.06583273
0.84531488 0.22962087 0.44203453
0.10072280 0.45895504 0.19406308
0.09520123 0.22887798 0.31396710
0.34327133 0.66115427 0.51575148
0.84936603 0.30791657 0.56506210
0.84969909 0.38401624 0.93903429
0.09944066 0.30891231 0.69383157
0.10020280 0.38749359 0.81258951
0.84930320 0.53743098 0.94881687
0.10230381 0.54317753 0.82585139
0.85107948 0.46384484 0.56289912
0.84532586 0.22889187 0.94253564
0.10016204 0.46681335 0.69257035
0.09554832 0.22990132 0.81512655
0.34902033 0.30756983 0.06312220
0.34892366 0.38645155 0.44496838
0.59899905 0.30755505 0.19254627
0.59959638 0.38368153 0.31821054
0.35784859 0.54084963 0.43061606
0.60784438 0.53876881 0.30832227
0.35124240 0.45840663 0.06774168
0.34532681 0.22958128 0.44179228
0.60215718 0.45928513 0.19439453
0.59538869 0.22916734 0.31406360
0.34900022 0.30834271 0.56452026
0.35002516 0.38423405 0.93968252
0.59893962 0.30825005 0.69348530
0.59943147 0.38620045 0.81276539
0.34910083 0.53651881 0.95155461
0.59760167 0.53916993 0.82560586
0.34996348 0.46599688 0.56231465
0.34558458 0.22885765 0.94263870
0.59999604 0.46455978 0.69134004
0.59536210 0.22954361 0.81484265
0.59792425 0.65918636 0.74559785
0.37298300 0.59614713 0.51563706
0.11136298 0.58957512 0.21050693
0.33457528 0.17818261 0.54073017
0.08422639 0.17715350 0.21603054
0.36455558 0.58863403 0.04677963
0.14205794 0.60310341 0.77113792
0.33433751 0.17730694 0.04099342
0.08450806 0.17923105 0.71422364
0.86238526 0.59205159 0.53319922
0.61464900 0.59089737 0.21264912
0.83429006 0.17826904 0.54101043
0.58452651 0.17753480 0.21589736
0.86091351 0.58970813 0.04457125
0.59877160 0.59502724 0.74569820
0.83446665 0.17733159 0.04084607
0.58445592 0.17866897 0.71455664
0.01153876 0.59324993 0.15011305
0.93340013 0.17511838 0.60128821
0.18309263 0.17371236 0.15578669
0.26398947 0.59391527 0.10539447
0.06054395 0.62023555 0.71614474
0.93331746 0.17382758 0.10107644
0.18391129 0.17561691 0.65431851
0.93968827 0.62205842 0.51850313
0.51359219 0.59407924 0.15326821
0.43365667 0.17474579 0.60092573
0.68341953 0.17406238 0.15570254
0.76166041 0.59436232 0.10469798
0.43320982 0.17390757 0.10122799
0.68369820 0.17529686 0.65441388
0.43358345 0.75317601 0.65978696
0.44792047 0.68918485 0.64765353
0.79129994 0.67907414 0.71647916
0.29625603 0.68013877 0.37614646
0.54830281 0.68021706 0.87962799
0.13789650 0.66782428 0.56783459
0.43222743 0.79268128 0.66240628
0.56023814 0.68812435 0.49312398
position of ions in cartesian coordinates (Angst):
6.50642847 7.78784246 0.68473927
6.51278110 9.75493956 4.81857438
0.75936493 7.78368061 2.08818893
0.76107181 9.71185032 3.44286355
6.56617153 13.70608433 4.73392238
0.80579903 13.63737181 3.34615889
6.52090192 11.61679617 0.71344641
6.47773246 5.81542408 4.79044313
0.77184889 11.62358713 2.10311205
0.72953655 5.79660950 3.40254309
2.63052253 16.74452527 5.58933288
6.50877682 7.79835664 6.12372489
6.51132910 9.72567210 10.17655875
0.76202372 7.82357495 7.51923312
0.76786408 9.81374016 8.80624379
6.50829535 13.61108449 10.28257511
0.78396433 13.75662276 8.94996623
6.52190716 11.74742719 6.10028412
6.47781660 5.79696128 10.21450379
0.76755173 11.82260826 7.50556495
0.73219633 5.82252681 8.83373836
2.67457769 7.78957503 0.68407169
2.67383690 9.78734925 4.82223803
4.59018962 7.78920071 2.08667399
4.59476702 9.71719517 3.44853036
2.74222953 13.69766590 4.66669820
4.65797227 13.64496664 3.34136860
2.69160564 11.60969799 0.73413420
2.64627388 5.81442141 4.78781780
4.61439069 11.63194706 2.10670406
4.56252307 5.80393789 3.40358889
2.67442359 7.80914914 6.11785283
2.68227780 9.73118840 10.18358379
4.58973420 7.80680242 7.51548050
4.59350330 9.78098984 8.80814985
2.67519457 13.58798269 10.31224471
4.57948136 13.65512548 8.94730536
2.68180514 11.80193018 6.09395006
2.64824919 5.79609462 10.21562068
4.59782965 11.76553390 7.49223176
4.56231931 5.81346738 8.83066166
4.58195332 16.69468559 8.08023776
2.85820603 15.09814144 5.58809288
0.85338565 14.93169740 2.28131833
2.56388383 4.51268842 5.86003344
0.64543525 4.48662497 2.34117913
2.79362587 14.90786317 0.50696301
1.08860420 15.27431758 8.35702213
2.56206177 4.49051102 0.44425635
0.64759371 4.53924142 7.74022728
6.60854449 14.99441698 5.77841858
4.71011675 14.96518497 2.30453380
6.39324816 4.51487736 5.86307069
4.47928510 4.49628185 2.33973582
6.59726632 14.93506604 0.48303022
4.58844665 15.06977889 8.08132527
6.39460139 4.49113531 0.44265948
4.47874416 4.52500607 7.74383609
0.08842267 15.02476638 1.62681415
7.15273854 4.43508312 6.51631667
1.40305713 4.39947397 1.68830086
2.02297771 15.04161691 1.14218727
0.46395434 15.70820959 7.76104675
7.15210503 4.40239206 1.09539166
1.40933061 4.44770899 7.09101982
7.20092518 15.75437596 5.61915323
3.93570831 15.04576965 1.66100744
3.32315443 4.42564683 6.51238838
5.23711220 4.40833865 1.68738891
5.83667989 15.05293899 1.13463923
3.31973017 4.40441790 1.09703405
5.23924768 4.43960334 7.09205337
3.32259334 19.07508626 7.15028283
3.43245935 17.45443335 7.01878969
6.06381057 17.19836748 7.76467094
2.27023958 17.22533052 4.07639699
4.20169926 17.22731330 9.53275723
1.05671467 16.91345128 6.15377109
3.31220202 20.07560463 7.17866908
4.29316089 17.42757491 5.34411278
--------------------------------------------------------------------------------------------------------
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 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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 2353
Maximum index for augmentation-charges 4211 (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) : 0.2099465E+04 (-0.1160051E+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 = 23522.73866645
-Hartree energ DENC = -37703.51852962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.95668986
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01575296
eigenvalues EBANDS = -529.81497073
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.46496181 eV
energy without entropy = 2099.44920885 energy(sigma->0) = 2099.45971082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2236911E+04 (-0.2144564E+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 = 23522.73866645
-Hartree energ DENC = -37703.51852962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.95668986
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01061809
eigenvalues EBANDS = -2766.72054993
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.44575227 eV
energy without entropy = -137.45637036 energy(sigma->0) = -137.44929163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3263317E+03 (-0.3209317E+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 = 23522.73866645
-Hartree energ DENC = -37703.51852962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.95668986
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02895925
eigenvalues EBANDS = -3093.01262594
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.77740562 eV
energy without entropy = -463.74844636 energy(sigma->0) = -463.76775253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1302376E+02 (-0.1297576E+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 = 23522.73866645
-Hartree energ DENC = -37703.51852962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.95668986
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02884084
eigenvalues EBANDS = -3106.03650356
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.80116483 eV
energy without entropy = -476.77232399 energy(sigma->0) = -476.79155122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4779772E+00 (-0.4777335E+00)
number of electron 325.9999736 magnetization
augmentation part 12.2156073 magnetization
Broyden mixing:
rms(total) = 0.42666E+01 rms(broyden)= 0.42632E+01
rms(prec ) = 0.44646E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23522.73866645
-Hartree energ DENC = -37703.51852962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.95668986
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02887505
eigenvalues EBANDS = -3106.51444653
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.27914202 eV
energy without entropy = -477.25026696 energy(sigma->0) = -477.26951700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2849110E+02 (-0.1486001E+02)
number of electron 325.9999752 magnetization
augmentation part 9.3340901 magnetization
Broyden mixing:
rms(total) = 0.27211E+01 rms(broyden)= 0.27190E+01
rms(prec ) = 0.27856E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8870
0.8870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23522.73866645
-Hartree energ DENC = -38111.18102423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.39296657
PAW double counting = 19841.15964186 -19172.22748383
entropy T*S EENTRO = -0.00949040
eigenvalues EBANDS = -2690.54319334
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.78804271 eV
energy without entropy = -448.77855231 energy(sigma->0) = -448.78487924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2982543E+01 (-0.3004275E+01)
number of electron 325.9999755 magnetization
augmentation part 8.8428915 magnetization
Broyden mixing:
rms(total) = 0.12854E+01 rms(broyden)= 0.12850E+01
rms(prec ) = 0.13135E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0812
1.0812 1.0812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23522.73866645
-Hartree energ DENC = -38151.44700634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.99428210
PAW double counting = 26566.57656600 -25897.49018493
entropy T*S EENTRO = -0.01704119
eigenvalues EBANDS = -2651.04265600
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80549969 eV
energy without entropy = -445.78845850 energy(sigma->0) = -445.79981930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.2048873E+00 (-0.7476843E+00)
number of electron 325.9999758 magnetization
augmentation part 9.4027006 magnetization
Broyden mixing:
rms(total) = 0.82577E+00 rms(broyden)= 0.82272E+00
rms(prec ) = 0.90926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1132
1.6942 0.8226 0.8226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23522.73866645
-Hartree energ DENC = -38156.46927842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.64105025
PAW double counting = 30610.64724071 -29940.73723418
entropy T*S EENTRO = -0.05179245
eigenvalues EBANDS = -2648.25113899
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60061242 eV
energy without entropy = -445.54881998 energy(sigma->0) = -445.58334827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) :-0.1201329E+01 (-0.2584034E+01)
number of electron 325.9999750 magnetization
augmentation part 9.0561461 magnetization
Broyden mixing:
rms(total) = 0.65728E+00 rms(broyden)= 0.65344E+00
rms(prec ) = 0.71809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0664
2.0481 0.8509 0.8509 0.5155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23522.73866645
-Hartree energ DENC = -38191.79021875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.25397024
PAW double counting = 32993.96052249 -32324.62301906
entropy T*S EENTRO = 0.00916490
eigenvalues EBANDS = -2617.23290178
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.80194132 eV
energy without entropy = -446.81110621 energy(sigma->0) = -446.80499628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.8002192E+00 (-0.1379982E+00)
number of electron 325.9999751 magnetization
augmentation part 8.9977976 magnetization
Broyden mixing:
rms(total) = 0.53348E+00 rms(broyden)= 0.53306E+00
rms(prec ) = 0.59156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0926
2.2377 1.0099 1.0099 0.6029 0.6029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23522.73866645
-Hartree energ DENC = -38206.98669201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.61904137
PAW double counting = 34166.96880069 -33497.65292305
entropy T*S EENTRO = 0.00327751
eigenvalues EBANDS = -2602.57376727
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.00172210 eV
energy without entropy = -446.00499962 energy(sigma->0) = -446.00281461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.5638259E+00 (-0.7213617E-01)
number of electron 325.9999750 magnetization
augmentation part 9.0545199 magnetization
Broyden mixing:
rms(total) = 0.37714E+00 rms(broyden)= 0.37703E+00
rms(prec ) = 0.43181E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0770
2.3462 1.1312 1.1312 0.6968 0.6968 0.4597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23522.73866645
-Hartree energ DENC = -38210.31487189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90735633
PAW double counting = 34406.15162151 -33736.55814891
entropy T*S EENTRO = 0.01734765
eigenvalues EBANDS = -2599.26174151
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43789616 eV
energy without entropy = -445.45524381 energy(sigma->0) = -445.44367871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.5291858E-01 (-0.3220601E+00)
number of electron 325.9999757 magnetization
augmentation part 9.3474922 magnetization
Broyden mixing:
rms(total) = 0.49697E+00 rms(broyden)= 0.49204E+00
rms(prec ) = 0.55864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0412
2.5149 1.0546 1.0546 1.0227 0.6179 0.6179 0.4057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23522.73866645
-Hartree energ DENC = -38213.09570028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95689048
PAW double counting = 34373.43537564 -33703.68226594
entropy T*S EENTRO = -0.06774998
eigenvalues EBANDS = -2596.55206816
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38497759 eV
energy without entropy = -445.31722760 energy(sigma->0) = -445.36239426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.2884483E-01 (-0.2466008E+00)
number of electron 325.9999750 magnetization
augmentation part 9.0926902 magnetization
Broyden mixing:
rms(total) = 0.26161E+00 rms(broyden)= 0.25596E+00
rms(prec ) = 0.29708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9597
2.5378 1.0646 1.0400 1.0400 0.6465 0.6465 0.4814 0.2205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23522.73866645
-Hartree energ DENC = -38217.76544003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51923194
PAW double counting = 34620.24099797 -33950.61497905
entropy T*S EENTRO = -0.01140769
eigenvalues EBANDS = -2592.34507656
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35613275 eV
energy without entropy = -445.34472506 energy(sigma->0) = -445.35233019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1049357E-02 (-0.1040892E-01)
number of electron 325.9999751 magnetization
augmentation part 9.0743448 magnetization
Broyden mixing:
rms(total) = 0.25364E+00 rms(broyden)= 0.25349E+00
rms(prec ) = 0.29197E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0170
2.5203 1.8162 0.9933 0.9933 0.6987 0.6987 0.5431 0.5431 0.3463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23522.73866645
-Hartree energ DENC = -38218.46041622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56045229
PAW double counting = 34630.18233273 -33960.55782986
entropy T*S EENTRO = -0.01629925
eigenvalues EBANDS = -2591.68596245
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35718211 eV
energy without entropy = -445.34088286 energy(sigma->0) = -445.35174903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.5351357E-01 (-0.8563714E-03)
number of electron 325.9999752 magnetization
augmentation part 9.1191845 magnetization
Broyden mixing:
rms(total) = 0.14071E+00 rms(broyden)= 0.14045E+00
rms(prec ) = 0.16187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0865
2.4359 2.4359 1.0630 0.9927 0.9927 0.7222 0.7222 0.5854 0.5854 0.3292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23522.73866645
-Hartree energ DENC = -38218.22816392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51398170
PAW double counting = 34498.81072708 -33829.09948312
entropy T*S EENTRO = -0.02620408
eigenvalues EBANDS = -2591.89506686
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30366854 eV
energy without entropy = -445.27746446 energy(sigma->0) = -445.29493385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1611637E-01 (-0.1028898E-01)
number of electron 325.9999753 magnetization
augmentation part 9.1646543 magnetization
Broyden mixing:
rms(total) = 0.36452E-01 rms(broyden)= 0.34836E-01
rms(prec ) = 0.40099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1210
2.8126 2.3169 1.2712 1.1216 0.9929 0.9929 0.5875 0.5875 0.6581 0.6581
0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23522.73866645
-Hartree energ DENC = -38218.18681797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48416529
PAW double counting = 34425.84120447 -33756.08375038
entropy T*S EENTRO = -0.02085987
eigenvalues EBANDS = -2591.94203436
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28755217 eV
energy without entropy = -445.26669230 energy(sigma->0) = -445.28059888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.6873015E-02 (-0.9469556E-03)
number of electron 325.9999753 magnetization
augmentation part 9.1684315 magnetization
Broyden mixing:
rms(total) = 0.25417E-01 rms(broyden)= 0.25294E-01
rms(prec ) = 0.29492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
3.0172 2.4808 1.6812 0.9410 0.9410 0.9400 0.5891 0.5891 0.7075 0.7075
0.6711 0.3312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23522.73866645
-Hartree energ DENC = -38219.31697162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55381818
PAW double counting = 34445.63723071 -33775.89272855
entropy T*S EENTRO = -0.02249319
eigenvalues EBANDS = -2590.87382137
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29442519 eV
energy without entropy = -445.27193200 energy(sigma->0) = -445.28692746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1556842E-02 (-0.1079890E-03)
number of electron 325.9999753 magnetization
augmentation part 9.1754115 magnetization
Broyden mixing:
rms(total) = 0.16232E-01 rms(broyden)= 0.15974E-01
rms(prec ) = 0.17127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
2.5814 2.5814 2.0567 1.1322 1.1322 1.0230 1.0230 0.5880 0.5880 0.7586
0.6952 0.6952 0.3314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23522.73866645
-Hartree energ DENC = -38219.54600775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55937356
PAW double counting = 34446.11695253 -33776.37532435
entropy T*S EENTRO = -0.02743964
eigenvalues EBANDS = -2590.64407703
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29598203 eV
energy without entropy = -445.26854239 energy(sigma->0) = -445.28683548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1448377E-02 (-0.7486269E-04)
number of electron 325.9999753 magnetization
augmentation part 9.1702805 magnetization
Broyden mixing:
rms(total) = 0.13709E-01 rms(broyden)= 0.13687E-01
rms(prec ) = 0.15761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1851
3.2722 2.4827 1.9555 1.2997 1.2997 0.9740 0.9740 0.8834 0.5881 0.5881
0.6950 0.6950 0.3314 0.5534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23522.73866645
-Hartree energ DENC = -38219.80305757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57221563
PAW double counting = 34461.99879182 -33792.27113720
entropy T*S EENTRO = -0.02415516
eigenvalues EBANDS = -2590.39062857
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29743040 eV
energy without entropy = -445.27327524 energy(sigma->0) = -445.28937868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1712379E-02 (-0.9317474E-04)
number of electron 325.9999753 magnetization
augmentation part 9.1700244 magnetization
Broyden mixing:
rms(total) = 0.92280E-02 rms(broyden)= 0.92226E-02
rms(prec ) = 0.10444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1748
3.1309 2.2687 1.8793 1.8793 0.9398 0.9398 1.0814 1.0814 0.5882 0.5882
0.6998 0.6998 0.7569 0.7569 0.3314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23522.73866645
-Hartree energ DENC = -38220.35953199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60530431
PAW double counting = 34480.28304163 -33810.56608331
entropy T*S EENTRO = -0.02511150
eigenvalues EBANDS = -2589.85730258
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29914278 eV
energy without entropy = -445.27403128 energy(sigma->0) = -445.29077228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.5571697E-03 (-0.2229611E-04)
number of electron 325.9999753 magnetization
augmentation part 9.1706758 magnetization
Broyden mixing:
rms(total) = 0.52442E-02 rms(broyden)= 0.52277E-02
rms(prec ) = 0.59581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1980
3.5631 2.4535 2.4535 1.4940 1.0243 1.0243 1.0889 1.0889 0.5881 0.5881
0.6901 0.6901 0.7597 0.7597 0.3314 0.5699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23522.73866645
-Hartree energ DENC = -38220.50008696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61281546
PAW double counting = 34488.90742300 -33819.19380214
entropy T*S EENTRO = -0.02580692
eigenvalues EBANDS = -2589.72078305
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29969995 eV
energy without entropy = -445.27389303 energy(sigma->0) = -445.29109765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1294556E-02 (-0.2485491E-04)
number of electron 325.9999753 magnetization
augmentation part 9.1735620 magnetization
Broyden mixing:
rms(total) = 0.86430E-02 rms(broyden)= 0.85644E-02
rms(prec ) = 0.99094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2527
4.0132 2.6013 2.6013 1.3205 1.3205 1.3211 1.0122 1.0122 0.9771 0.9771
0.5881 0.5881 0.6971 0.6971 0.3314 0.6924 0.5446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23522.73866645
-Hartree energ DENC = -38220.76029714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62558235
PAW double counting = 34501.16083592 -33831.45607556
entropy T*S EENTRO = -0.02838722
eigenvalues EBANDS = -2589.46319352
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30099451 eV
energy without entropy = -445.27260729 energy(sigma->0) = -445.29153210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3735127E-03 (-0.1091253E-04)
number of electron 325.9999753 magnetization
augmentation part 9.1731097 magnetization
Broyden mixing:
rms(total) = 0.71825E-02 rms(broyden)= 0.71821E-02
rms(prec ) = 0.82402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3050
4.2396 3.1311 2.6406 1.6543 1.6543 1.0396 1.0396 1.0563 1.0563 0.5881
0.5881 1.0002 0.6976 0.6976 0.3314 0.7416 0.7416 0.5929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23522.73866645
-Hartree energ DENC = -38220.72241649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62703742
PAW double counting = 34502.43837977 -33832.73658871
entropy T*S EENTRO = -0.02807746
eigenvalues EBANDS = -2589.50024321
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30136802 eV
energy without entropy = -445.27329056 energy(sigma->0) = -445.29200887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.2206492E-03 (-0.3414955E-05)
number of electron 325.9999753 magnetization
augmentation part 9.1715416 magnetization
Broyden mixing:
rms(total) = 0.30788E-02 rms(broyden)= 0.30478E-02
rms(prec ) = 0.33505E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3283
5.2770 2.8991 2.3632 1.6324 1.6324 1.0794 1.0794 1.0826 1.0826 1.0065
1.0065 0.5881 0.5881 0.9097 0.6992 0.6992 0.3314 0.7207 0.5608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23522.73866645
-Hartree energ DENC = -38220.59010960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62409840
PAW double counting = 34500.97735571 -33831.27585004
entropy T*S EENTRO = -0.02699933
eigenvalues EBANDS = -2589.63062447
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30158867 eV
energy without entropy = -445.27458934 energy(sigma->0) = -445.29258889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.1717515E-03 (-0.2573558E-05)
number of electron 325.9999753 magnetization
augmentation part 9.1727070 magnetization
Broyden mixing:
rms(total) = 0.48278E-02 rms(broyden)= 0.48231E-02
rms(prec ) = 0.56009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3175
5.2045 2.8969 2.2923 2.2923 1.3319 1.3319 1.0947 1.0947 1.0495 1.0495
0.5881 0.5881 0.3314 0.6992 0.6992 0.8706 0.8706 0.8156 0.6242 0.6242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23522.73866645
-Hartree energ DENC = -38220.49994961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61957844
PAW double counting = 34497.47729024 -33827.77360929
entropy T*S EENTRO = -0.02764496
eigenvalues EBANDS = -2589.71796588
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30176042 eV
energy without entropy = -445.27411546 energy(sigma->0) = -445.29254544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.3423373E-04 (-0.1392433E-05)
number of electron 325.9999753 magnetization
augmentation part 9.1728074 magnetization
Broyden mixing:
rms(total) = 0.40239E-02 rms(broyden)= 0.40237E-02
rms(prec ) = 0.46953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3807
5.6407 2.9571 2.4248 1.8747 1.8747 1.5866 1.5866 1.0435 1.0435 1.0896
1.0896 0.5881 0.5881 0.9137 0.9137 0.6986 0.6986 0.3314 0.7547 0.7143
0.5819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23522.73866645
-Hartree energ DENC = -38220.42824402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61708020
PAW double counting = 34495.43442287 -33825.72890326
entropy T*S EENTRO = -0.02744721
eigenvalues EBANDS = -2589.78924389
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30179466 eV
energy without entropy = -445.27434745 energy(sigma->0) = -445.29264559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.6857892E-04 (-0.1142815E-05)
number of electron 325.9999753 magnetization
augmentation part 9.1721823 magnetization
Broyden mixing:
rms(total) = 0.14834E-02 rms(broyden)= 0.14616E-02
rms(prec ) = 0.17352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4570
6.4889 3.0614 3.0614 2.3392 2.3392 1.4390 1.4390 1.0553 1.0553 0.5881
0.5881 1.0440 1.0440 0.3314 0.6985 0.6985 0.8836 0.8836 0.8650 0.8650
0.7022 0.5830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23522.73866645
-Hartree energ DENC = -38220.30857575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61497993
PAW double counting = 34493.44091460 -33823.73361273
entropy T*S EENTRO = -0.02684937
eigenvalues EBANDS = -2589.90926057
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30186323 eV
energy without entropy = -445.27501387 energy(sigma->0) = -445.29291344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.2702395E-04 (-0.9421775E-06)
number of electron 325.9999753 magnetization
augmentation part 9.1719978 magnetization
Broyden mixing:
rms(total) = 0.38634E-03 rms(broyden)= 0.34220E-03
rms(prec ) = 0.36876E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3943
6.4815 3.0639 3.0639 2.3454 2.3269 1.4383 1.4383 1.0555 1.0555 0.5881
0.5881 1.0447 1.0447 0.3314 0.6985 0.6985 0.8829 0.8829 0.8659 0.8659
0.7016 0.5831 0.0244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23522.73866645
-Hartree energ DENC = -38220.21610460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61315095
PAW double counting = 34491.69007332 -33821.98183318
entropy T*S EENTRO = -0.02655329
eigenvalues EBANDS = -2590.00116410
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30189026 eV
energy without entropy = -445.27533696 energy(sigma->0) = -445.29303916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1880762E-05 (-0.3239475E-06)
number of electron 325.9999753 magnetization
augmentation part 9.1719978 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23522.73866645
-Hartree energ DENC = -38220.21284762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61313693
PAW double counting = 34491.67206623 -33821.96386360
entropy T*S EENTRO = -0.02656549
eigenvalues EBANDS = -2590.00435925
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30189214 eV
energy without entropy = -445.27532665 energy(sigma->0) = -445.29303698
--------------------------------------------------------------------------------------------------------
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 -89.7307 2 -89.7478 3 -89.7259 4 -89.7170 5 -89.8711
6 -89.8587 7 -89.5770 8 -90.0660 9 -89.5792 10 -90.0606
11 -90.6583 12 -89.6894 13 -89.7345 14 -89.7066 15 -89.8034
16 -89.8232 17 -89.8170 18 -89.6999 19 -90.0562 20 -89.7413
21 -90.0684 22 -89.7203 23 -89.7795 24 -89.7289 25 -89.7247
26 -89.9388 27 -89.8343 28 -89.5439 29 -90.0766 30 -89.5710
31 -90.0590 32 -89.7050 33 -89.7279 34 -89.6996 35 -89.7841
36 -89.7597 37 -89.9784 38 -89.7430 39 -90.0532 40 -89.7459
41 -90.0650 42 -90.6747 43 -76.2833 44 -76.6183 45 -76.8552
46 -76.8522 47 -76.5757 48 -76.3950 49 -76.8504 50 -76.8545
51 -76.4533 52 -76.6355 53 -76.8420 54 -76.8503 55 -76.6330
56 -76.6671 57 -76.8531 58 -76.8456 59 -39.8143 60 -40.1587
61 -40.1907 62 -39.8101 63 -40.3137 64 -40.1917 65 -40.1638
66 -40.3037 67 -39.8115 68 -40.1692 69 -40.1905 70 -39.8383
71 -40.1903 72 -40.1555 73 -37.7134 74 -69.4811 75 -80.8651
76 -80.0325 77 -80.7355 78 -80.2877 79 -78.0104 80 -80.7479
E-fermi : -0.7662 XC(G=0): -5.5328 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2422 2.00000
2 -24.7702 2.00000
3 -24.7215 2.00000
4 -24.2878 2.00000
5 -23.8335 2.00000
6 -22.1754 2.00000
7 -21.5888 2.00000
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22 -20.1972 2.00000
23 -15.6769 2.00000
24 -12.2312 2.00000
25 -11.5607 2.00000
26 -11.2376 2.00000
27 -11.1564 2.00000
28 -10.8493 2.00000
29 -10.8046 2.00000
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31 -10.5063 2.00000
32 -10.2900 2.00000
33 -10.2778 2.00000
34 -10.1787 2.00000
35 -10.1677 2.00000
36 -10.0833 2.00000
37 -10.0455 2.00000
38 -9.9575 2.00000
39 -9.9235 2.00000
40 -9.9067 2.00000
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103 -4.6784 2.00000
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119 -4.0296 2.00000
120 -4.0024 2.00000
121 -3.9712 2.00000
122 -3.9655 2.00000
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124 -3.8082 2.00000
125 -3.7030 2.00000
126 -3.6489 2.00000
127 -3.5993 2.00000
128 -3.5797 2.00000
129 -3.5643 2.00000
130 -3.4851 2.00000
131 -3.4159 2.00000
132 -3.3822 2.00000
133 -3.3541 2.00000
134 -3.3168 2.00000
135 -3.2925 2.00000
136 -3.0661 2.00000
137 -3.0239 2.00000
138 -2.5459 2.00000
139 -2.5341 2.00000
140 -2.5037 2.00000
141 -2.3721 2.00000
142 -2.3240 2.00000
143 -2.2207 2.00000
144 -2.2141 2.00000
145 -2.2100 2.00000
146 -2.2055 2.00000
147 -2.1976 2.00000
148 -2.1747 2.00000
149 -2.1235 2.00000
150 -2.1126 2.00000
151 -2.0916 2.00000
152 -2.0430 2.00000
153 -1.9541 2.00000
154 -1.9412 2.00000
155 -1.8425 2.00000
156 -1.8230 2.00000
157 -1.6951 2.00000
158 -1.6271 2.00000
159 -1.5347 2.00000
160 -1.3311 2.00048
161 -1.1169 2.03259
162 -0.8753 1.78797
163 -0.7085 0.53303
164 -0.5573 -0.05836
165 0.4271 -0.00000
166 0.7506 -0.00000
167 0.7582 -0.00000
168 0.8197 -0.00000
169 0.8324 -0.00000
170 0.8369 -0.00000
171 1.0003 -0.00000
172 1.0221 -0.00000
173 1.0685 -0.00000
174 1.1112 -0.00000
175 1.1655 -0.00000
176 1.3215 -0.00000
177 1.3463 -0.00000
178 1.4892 -0.00000
179 1.6503 -0.00000
180 1.6945 -0.00000
181 1.8159 -0.00000
182 1.8222 -0.00000
183 2.1879 -0.00000
184 2.1925 -0.00000
185 2.2655 -0.00000
186 2.3533 -0.00000
187 2.3645 -0.00000
188 2.3872 -0.00000
189 2.5063 -0.00000
190 2.5594 -0.00000
191 2.5868 -0.00000
192 2.6085 -0.00000
193 2.6320 -0.00000
194 2.6726 -0.00000
195 2.6869 -0.00000
196 2.9262 -0.00000
197 2.9415 -0.00000
198 2.9849 -0.00000
199 3.0896 -0.00000
200 3.2252 -0.00000
201 3.2912 -0.00000
202 3.3078 -0.00000
203 3.3266 -0.00000
204 3.3450 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2408 2.00000
2 -24.7665 2.00000
3 -24.7258 2.00000
4 -24.2863 2.00000
5 -23.8330 2.00000
6 -22.1745 2.00000
7 -21.4320 2.00000
8 -21.4303 2.00000
9 -21.3990 2.00000
10 -21.3974 2.00000
11 -21.2794 2.00000
12 -21.2502 2.00000
13 -20.7666 2.00000
14 -20.7408 2.00000
15 -20.7392 2.00000
16 -20.7168 2.00000
17 -20.7010 2.00000
18 -20.6975 2.00000
19 -20.6671 2.00000
20 -20.4594 2.00000
21 -20.4441 2.00000
22 -20.2008 2.00000
23 -15.6760 2.00000
24 -11.7075 2.00000
25 -11.6923 2.00000
26 -11.0983 2.00000
27 -11.0597 2.00000
28 -10.8664 2.00000
29 -10.8095 2.00000
30 -10.7012 2.00000
31 -10.6805 2.00000
32 -10.6325 2.00000
33 -10.5047 2.00000
34 -10.4276 2.00000
35 -10.3876 2.00000
36 -10.2261 2.00000
37 -10.1736 2.00000
38 -10.1525 2.00000
39 -10.1185 2.00000
40 -9.6635 2.00000
41 -9.5874 2.00000
42 -9.5560 2.00000
43 -9.4551 2.00000
44 -9.4284 2.00000
45 -9.3144 2.00000
46 -9.2700 2.00000
47 -9.2669 2.00000
48 -9.2086 2.00000
49 -9.1079 2.00000
50 -8.6786 2.00000
51 -8.5501 2.00000
52 -8.5256 2.00000
53 -8.3196 2.00000
54 -8.3069 2.00000
55 -8.2430 2.00000
56 -8.1679 2.00000
57 -7.9755 2.00000
58 -7.8176 2.00000
59 -7.6709 2.00000
60 -7.4307 2.00000
61 -7.4165 2.00000
62 -7.3930 2.00000
63 -7.3153 2.00000
64 -7.2781 2.00000
65 -7.2004 2.00000
66 -7.1323 2.00000
67 -7.0232 2.00000
68 -6.7593 2.00000
69 -6.7235 2.00000
70 -6.7047 2.00000
71 -6.5306 2.00000
72 -6.5027 2.00000
73 -6.3810 2.00000
74 -6.3266 2.00000
75 -6.2355 2.00000
76 -6.1616 2.00000
77 -5.9648 2.00000
78 -5.9164 2.00000
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80 -5.8212 2.00000
81 -5.7814 2.00000
82 -5.7648 2.00000
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84 -5.6619 2.00000
85 -5.6145 2.00000
86 -5.5187 2.00000
87 -5.3811 2.00000
88 -5.3656 2.00000
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90 -5.3213 2.00000
91 -5.2564 2.00000
92 -5.2459 2.00000
93 -5.2356 2.00000
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95 -5.1422 2.00000
96 -5.0761 2.00000
97 -5.0603 2.00000
98 -5.0391 2.00000
99 -4.9561 2.00000
100 -4.8634 2.00000
101 -4.8554 2.00000
102 -4.8206 2.00000
103 -4.7867 2.00000
104 -4.7821 2.00000
105 -4.7550 2.00000
106 -4.6603 2.00000
107 -4.6400 2.00000
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115 -4.2734 2.00000
116 -4.2003 2.00000
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118 -4.1473 2.00000
119 -4.1163 2.00000
120 -4.0875 2.00000
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122 -3.9596 2.00000
123 -3.8976 2.00000
124 -3.8301 2.00000
125 -3.7967 2.00000
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128 -3.6953 2.00000
129 -3.6772 2.00000
130 -3.6720 2.00000
131 -3.5497 2.00000
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133 -3.3131 2.00000
134 -3.2752 2.00000
135 -3.2366 2.00000
136 -3.2137 2.00000
137 -3.1421 2.00000
138 -3.1220 2.00000
139 -2.9735 2.00000
140 -2.9601 2.00000
141 -2.9430 2.00000
142 -2.8977 2.00000
143 -2.7876 2.00000
144 -2.7763 2.00000
145 -2.5743 2.00000
146 -2.5267 2.00000
147 -2.4256 2.00000
148 -2.2178 2.00000
149 -2.2081 2.00000
150 -2.2056 2.00000
151 -2.2020 2.00000
152 -2.0917 2.00000
153 -2.0856 2.00000
154 -2.0379 2.00000
155 -2.0256 2.00000
156 -1.9197 2.00000
157 -1.9096 2.00000
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159 -1.7991 2.00000
160 -1.7286 2.00000
161 -1.7151 2.00000
162 -1.5749 2.00000
163 -1.5711 2.00000
164 -0.7110 0.55138
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167 0.9751 -0.00000
168 0.9781 -0.00000
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170 1.6749 -0.00000
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204 3.7921 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2417 2.00000
2 -24.7700 2.00000
3 -24.7210 2.00000
4 -24.2872 2.00000
5 -23.8331 2.00000
6 -22.1749 2.00000
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160 -1.1396 2.02400
161 -1.1304 2.02730
162 -0.9800 2.06172
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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 29655.21182-35362.75124 29230.21214 111.41535 31.90616 92.26881
Hartree 34040.86095-28997.05019 33176.24204 40.75403 42.30214 72.67737
E(xc) -1327.93240 -1329.30700 -1327.11954 0.30586 -0.01822 0.03156
Local -67951.75613 60088.15195-66628.63906 -151.00831 -80.36792 -169.05935
n-local 896.51353 905.23484 908.98212 -0.86872 -0.80042 0.97797
augment -23.56871 -19.99030 -24.43522 -0.36285 0.23617 1.00351
Kinetic 4562.92592 4548.01871 4501.58205 -1.92022 5.27262 0.53619
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1883644 -23.1365649 -18.6188179 -1.6848505 -1.4694774 -1.5639409
in kB -2.4287595 -17.6244448 -14.1830185 -1.2834470 -1.1193850 -1.1913432
external PRESSURE = -11.4120743 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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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.109E+03 0.304E+02 0.466E+02 -.110E+03 -.350E+02 -.528E+01 0.871E+00 0.465E+01 0.812E-04 0.390E-03 -.621E-04
-.320E+02 -.124E+03 0.306E+02 0.370E+02 0.131E+03 -.318E+02 -.487E+01 -.651E+01 0.111E+01 0.225E-04 -.796E-03 -.667E-04
0.375E+02 -.809E+02 0.306E+02 -.427E+02 0.818E+02 -.350E+02 0.518E+01 -.794E+00 0.443E+01 -.210E-03 -.530E-03 -.235E-03
-.413E+02 0.110E+03 -.310E+02 0.466E+02 -.111E+03 0.357E+02 -.528E+01 0.843E+00 -.468E+01 0.117E-03 0.379E-03 0.433E-04
-.416E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.360E+02 -.531E+01 0.854E+00 0.471E+01 0.123E-03 0.171E-03 -.854E-04
0.351E+02 -.858E+02 -.327E+02 -.403E+02 0.869E+02 0.373E+02 0.512E+01 -.105E+01 -.451E+01 -.573E-04 -.538E-03 0.476E-04
-.416E+02 0.110E+03 -.312E+02 0.470E+02 -.111E+03 0.359E+02 -.531E+01 0.840E+00 -.472E+01 0.135E-03 0.179E-03 0.150E-03
-.412E+02 0.109E+03 0.306E+02 0.465E+02 -.110E+03 -.352E+02 -.527E+01 0.828E+00 0.466E+01 0.863E-04 0.391E-03 -.713E-04
0.695E+01 -.580E+02 -.892E+01 -.689E+01 0.528E+02 0.881E+01 -.391E-01 0.624E+01 0.154E+00 -.112E-03 0.301E-03 0.121E-03
0.619E+02 -.562E+03 -.109E+03 -.701E+02 0.575E+03 0.112E+03 0.777E+01 -.139E+02 -.309E+01 -.159E-02 -.178E-02 0.131E-02
-.224E+03 -.795E+03 -.687E+02 0.268E+03 0.812E+03 0.592E+02 -.434E+02 -.170E+02 0.950E+01 0.450E-03 -.424E-02 0.158E-02
0.899E+02 -.806E+03 0.355E+03 -.997E+02 0.821E+03 -.396E+03 0.981E+01 -.145E+02 0.417E+02 -.202E-03 -.382E-02 0.151E-03
0.425E+02 -.799E+03 -.331E+03 -.544E+02 0.817E+03 0.374E+03 0.119E+02 -.175E+02 -.436E+02 0.319E-04 -.369E-02 0.229E-02
0.206E+03 -.742E+03 -.116E+02 -.239E+03 0.750E+03 0.242E+02 0.330E+02 -.875E+01 -.129E+02 0.618E-03 -.422E-02 -.103E-02
0.219E+02 -.819E+03 -.383E+02 -.223E+02 0.863E+03 0.396E+02 0.397E+00 -.457E+02 -.130E+01 -.412E-03 0.127E-02 0.385E-03
-.241E+03 -.796E+03 0.258E+03 0.267E+03 0.808E+03 -.268E+03 -.262E+02 -.126E+02 0.986E+01 -.183E-02 -.388E-02 -.203E-02
-----------------------------------------------------------------------------------------------
-.578E+02 0.524E+02 0.330E+02 -.284E-12 0.171E-11 0.000E+00 0.578E+02 -.524E+02 -.330E+02 -.271E-02 -.551E-01 0.321E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50643 7.78784 0.68474 0.011724 -0.001774 -0.042175
6.51278 9.75494 4.81857 -0.024672 0.009579 0.027218
0.75936 7.78368 2.08819 0.009470 -0.003439 0.049696
0.76107 9.71185 3.44286 0.015234 0.011232 0.024438
6.56617 13.70608 4.73392 0.051340 -0.073490 0.104751
0.80580 13.63737 3.34616 -0.130065 -0.087671 -0.136370
6.52090 11.61680 0.71345 0.019803 0.044554 -0.063536
6.47773 5.81542 4.79044 0.010068 0.007586 0.036303
0.77185 11.62359 2.10311 -0.017881 0.018702 0.032901
0.72954 5.79661 3.40254 0.007096 0.004569 -0.018498
2.63052 16.74453 5.58933 -0.209953 0.231250 0.136466
6.50878 7.79836 6.12372 0.002989 -0.010887 -0.049729
6.51133 9.72567 10.17656 0.038510 0.033339 0.025101
0.76202 7.82357 7.51923 0.006592 0.018046 0.068381
0.76786 9.81374 8.80624 0.003542 0.004296 -0.082457
6.50830 13.61108 10.28258 0.133534 0.050818 0.101697
0.78396 13.75662 8.94997 0.067564 -0.072204 -0.017382
6.52191 11.74743 6.10028 -0.008446 0.056120 -0.097339
6.47782 5.79696 10.21450 0.009007 0.002900 0.024087
0.76755 11.82261 7.50556 0.009951 0.032960 0.088065
0.73220 5.82253 8.83374 0.008828 0.032178 -0.050768
2.67458 7.78958 0.68407 0.000012 -0.028787 -0.050017
2.67384 9.78735 4.82224 0.031511 -0.028910 0.018793
4.59019 7.78920 2.08667 -0.010018 0.029292 0.072259
4.59477 9.71720 3.44853 -0.005859 0.026549 0.014236
2.74223 13.69767 4.66670 0.058813 0.831994 0.625928
4.65797 13.64497 3.34137 0.135407 -0.030833 -0.077012
2.69161 11.60970 0.73413 0.028622 0.014327 -0.023218
2.64627 5.81442 4.78782 -0.002537 0.037635 0.044407
4.61439 11.63195 2.10670 0.057747 -0.007227 -0.014243
4.56252 5.80394 3.40359 -0.001431 0.003970 -0.027065
2.67442 7.80915 6.11785 -0.004742 0.015225 -0.068912
2.68228 9.73119 10.18358 -0.029092 -0.024861 0.029510
4.58973 7.80680 7.51548 -0.004980 0.001607 0.042445
4.59350 9.78099 8.80815 0.000737 0.022223 -0.088780
2.67519 13.58798 10.31224 0.059267 -0.067942 0.167772
4.57948 13.65513 8.94731 0.025642 0.116761 -0.214486
2.68181 11.80193 6.09395 -0.031240 -0.198587 0.018293
2.64825 5.79609 10.21562 -0.005568 0.012079 0.031257
4.59783 11.76553 7.49223 0.009307 -0.010758 0.113242
4.56232 5.81347 8.83066 -0.001851 0.005488 -0.035537
4.58195 16.69469 8.08024 -0.119380 0.342339 -0.023084
2.85821 15.09814 5.58809 -0.173622 -0.214254 -0.477214
0.85339 14.93170 2.28132 -0.000604 0.060245 -0.041992
2.56388 4.51269 5.86003 -0.004296 0.032376 -0.007736
0.64544 4.48662 2.34118 -0.006318 0.007562 0.007535
2.79363 14.90786 0.50696 0.046624 0.020698 0.034270
1.08860 15.27432 8.35702 0.080861 -0.588055 0.236169
2.56206 4.49051 0.44426 -0.008981 -0.001223 -0.004994
0.64759 4.53924 7.74023 -0.007441 0.008414 0.013494
6.60854 14.99442 5.77842 -0.065369 -0.161898 0.056841
4.71012 14.96518 2.30453 0.025130 -0.017919 0.007831
6.39325 4.51488 5.86307 -0.006510 0.000319 -0.008369
4.47929 4.49628 2.33974 -0.007627 -0.003176 0.008525
6.59727 14.93507 0.48303 0.022443 -0.007905 -0.057812
4.58845 15.06978 8.08133 -0.041444 -0.018772 0.046706
6.39460 4.49114 0.44266 -0.010653 -0.004576 -0.003169
4.47874 4.52501 7.74384 -0.001208 0.000033 0.008250
0.08842 15.02477 1.62681 -0.006488 -0.014750 0.018032
7.15274 4.43508 6.51632 0.007891 -0.004310 0.004291
1.40306 4.39947 1.68830 0.008578 -0.003445 -0.003889
2.02298 15.04162 1.14219 -0.046853 0.018290 0.028136
0.46395 15.70821 7.76105 -0.268396 0.417299 -0.352240
7.15211 4.40239 1.09539 0.009550 -0.004090 0.004272
1.40933 4.44771 7.09102 0.007485 0.003405 -0.000544
7.20093 15.75438 5.61915 0.099940 0.234847 -0.063357
3.93571 15.04577 1.66101 -0.023098 0.037190 -0.047834
3.32315 4.42565 6.51239 0.006452 0.005742 0.001681
5.23711 4.40834 1.68739 0.009868 -0.007019 -0.008204
5.83668 15.05294 1.13464 -0.051429 0.010613 0.043670
3.31973 4.40442 1.09703 0.011578 -0.005824 0.007164
5.23925 4.43960 7.09205 0.006854 -0.004405 -0.000820
3.32259 19.07509 7.15028 0.013960 1.061237 0.040378
3.43246 17.45443 7.01879 -0.461889 -0.376410 0.230698
6.06381 17.19837 7.76467 -0.065331 -0.073927 -0.020682
2.27024 17.22533 4.07640 0.040276 -0.167699 0.442801
4.20170 17.22731 9.53276 0.005173 -0.089095 0.116327
1.05671 16.91345 6.15377 0.388279 -0.191420 -0.284832
3.31220 20.07560 7.17867 -0.028897 -0.931886 -0.000964
4.29316 17.42757 5.34411 0.290909 -0.396460 -0.689056
-----------------------------------------------------------------------------------
total drift: 0.036684 0.009540 0.053861
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.3018921388 eV
energy without entropy= -445.2753266535 energy(sigma->0) = -445.29303698
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.061 1.711
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.705 0.922 0.162 1.789
6 0.709 0.929 0.155 1.793
7 0.726 0.937 0.059 1.722
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.148 1.771
11 0.593 0.877 0.451 1.921
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.056 1.703
15 0.724 0.915 0.059 1.699
16 0.711 0.926 0.151 1.788
17 0.706 0.922 0.163 1.791
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.909 0.054 1.690
21 0.706 0.914 0.148 1.768
22 0.724 0.926 0.057 1.707
23 0.724 0.919 0.060 1.702
24 0.724 0.925 0.057 1.706
25 0.723 0.929 0.062 1.715
26 0.705 0.913 0.157 1.775
27 0.711 0.929 0.154 1.794
28 0.726 0.944 0.060 1.729
29 0.706 0.913 0.147 1.767
30 0.726 0.939 0.059 1.724
31 0.706 0.917 0.148 1.772
32 0.725 0.922 0.056 1.704
33 0.723 0.932 0.062 1.717
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.706
36 0.710 0.936 0.154 1.801
37 0.705 0.918 0.163 1.786
38 0.725 0.919 0.056 1.700
39 0.706 0.917 0.149 1.772
40 0.724 0.918 0.056 1.698
41 0.706 0.916 0.148 1.770
42 0.628 0.951 0.484 2.063
43 1.237 2.948 0.005 4.191
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.250 2.937 0.011 4.197
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.245 2.942 0.010 4.197
52 1.248 2.935 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.192
56 1.236 2.972 0.005 4.213
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.144
63 0.151 0.006 0.000 0.158
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.127 0.006 0.000 0.134
74 1.038 1.984 0.008 3.029
75 1.474 3.749 0.006 5.229
76 1.474 3.744 0.005 5.224
77 1.475 3.747 0.006 5.228
78 1.471 3.745 0.004 5.221
79 1.471 3.733 0.006 5.211
80 1.492 3.657 0.004 5.153
--------------------------------------------------
tot 61.84 110.23 4.96 177.03
total amount of memory used by VASP MPI-rank0 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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): 787.129
User time (sec): 785.377
System time (sec): 1.752
Elapsed time (sec): 787.210
Maximum memory used (kb): 1582940.
Average memory used (kb): N/A
Minor page faults: 168518
Major page faults: 0
Voluntary context switches: 8616