iterations/neb0_image07_iter11_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 10:25:23
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- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.192- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36
5 0.859 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.38
6 0.103 0.538 0.306- 44 1.69 26 2.35 9 2.35 5 2.35
7 0.847 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 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 0.339 0.657 0.522- 76 1.63 78 1.64 43 1.66 74 1.74 80 2.00
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.099 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 2.38
16 0.852 0.537 0.950- 55 1.68 17 2.35 7 2.35 37 2.38
17 0.102 0.540 0.824- 48 1.68 16 2.35 20 2.36 36 2.37
18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 17 2.36 18 2.38 38 2.38 15 2.38
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.39
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.351 0.539 0.433- 43 1.68 6 2.35 27 2.36 38 2.37
27 0.606 0.541 0.313- 52 1.69 26 2.36 5 2.36 30 2.38
28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.39
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.952- 47 1.68 28 2.35 17 2.37 37 2.37
37 0.600 0.541 0.821- 56 1.66 36 2.37 16 2.38 40 2.39
38 0.351 0.463 0.562- 23 2.36 26 2.37 40 2.37 20 2.38
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- 38 2.37 35 2.38 18 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.601 0.661 0.744- 75 1.58 77 1.59 56 1.62 74 1.72
43 0.336 0.592 0.527- 11 1.66 26 1.68
44 0.113 0.590 0.210- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.113 0.602 0.774- 63 0.97 17 1.68
49 0.334 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.865 0.593 0.536- 66 0.98 5 1.66
52 0.617 0.591 0.209- 67 1.01 27 1.69
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 1.68
56 0.594 0.597 0.742- 42 1.62 37 1.66
57 0.834 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 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.083 0.628 0.710- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.951 0.621 0.532- 51 0.98
67 0.514 0.595 0.150- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.443 0.751 0.648- 79 0.91
74 0.455 0.687 0.641- 42 1.72 11 1.74
75 0.795 0.679 0.721- 42 1.58
76 0.298 0.681 0.386- 11 1.63
77 0.544 0.681 0.877- 42 1.59
78 0.140 0.665 0.576- 11 1.64
79 0.435 0.786 0.661- 73 0.91
80 0.564 0.694 0.481- 11 2.00
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)
0.849129600 0.307721400 0.062697640
0.849726430 0.385305650 0.444368940
0.099042310 0.307478160 0.192442240
0.099283540 0.383475020 0.317679270
0.859075730 0.542141560 0.437348790
0.102902870 0.537527790 0.305956230
0.847328550 0.458993230 0.066410320
0.845489530 0.229810440 0.442085900
0.099260140 0.458545610 0.192101910
0.095292180 0.229056690 0.313879470
0.339465310 0.657490670 0.522170430
0.849674190 0.308101440 0.564992430
0.849329690 0.384412210 0.938956980
0.099341090 0.309176220 0.694350270
0.100321270 0.387675970 0.812904060
0.851921180 0.537302120 0.949709300
0.102066110 0.539839500 0.824137710
0.851108510 0.464299550 0.560828960
0.845503890 0.229046360 0.942491800
0.100656730 0.465947270 0.690801880
0.095633430 0.230171100 0.815029340
0.349161180 0.307742430 0.062838770
0.349900630 0.384697370 0.443544610
0.599218200 0.307915990 0.192390260
0.600246410 0.384005220 0.317809750
0.350767310 0.538968600 0.433250900
0.606483330 0.541279130 0.312572460
0.353153530 0.458765550 0.068336240
0.345211710 0.229477930 0.441947830
0.601485340 0.460933570 0.198748520
0.595407190 0.229433270 0.314040950
0.348741090 0.307719430 0.564866190
0.350860040 0.384510980 0.939491240
0.599122630 0.308466570 0.693320910
0.600005670 0.386545350 0.812120560
0.352429540 0.536935290 0.952011090
0.600184660 0.540691160 0.821198820
0.351023680 0.463098430 0.561506320
0.345610960 0.229065710 0.942640520
0.601060250 0.464754280 0.690832440
0.595481870 0.229805190 0.814839690
0.600690430 0.660536140 0.744347080
0.336072640 0.591797690 0.526613040
0.112914790 0.589680200 0.209558240
0.334443540 0.177992220 0.540576550
0.084193650 0.177321770 0.215964730
0.363151910 0.589484950 0.046657010
0.113177440 0.602485810 0.773753130
0.334432040 0.177542660 0.041070680
0.084627880 0.179543780 0.714100120
0.865385220 0.592573750 0.535519560
0.616699440 0.590899410 0.209050480
0.834235550 0.178441450 0.541007640
0.584601180 0.177777640 0.215887240
0.862143510 0.590075130 0.043851490
0.593769920 0.596607590 0.742183410
0.834486290 0.177531930 0.040935090
0.584366080 0.178979400 0.714451110
0.012740510 0.594065620 0.149571540
0.933433300 0.175174530 0.601202280
0.183191200 0.173793940 0.155826780
0.262771490 0.593920350 0.106800410
0.082809720 0.627680090 0.709741440
0.933446660 0.173969160 0.101117840
0.184097270 0.175805980 0.654259380
0.950827330 0.621469300 0.531597140
0.514472610 0.595013170 0.150336190
0.433461490 0.174665330 0.600865110
0.683581160 0.174191140 0.155740520
0.763103650 0.593999740 0.105304180
0.433467230 0.174052480 0.101194830
0.683702400 0.175511520 0.654395840
0.443032350 0.750691550 0.647825630
0.455077960 0.687391980 0.641024590
0.795028390 0.678929830 0.720988370
0.297591510 0.680979890 0.385782850
0.544436870 0.680622140 0.877183960
0.140456400 0.664904150 0.575601590
0.435146120 0.786103060 0.661280570
0.563668140 0.693898440 0.481431750
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)
0.84912960 0.30772140 0.06269764
0.84972643 0.38530565 0.44436894
0.09904231 0.30747816 0.19244224
0.09928354 0.38347502 0.31767927
0.85907573 0.54214156 0.43734879
0.10290287 0.53752779 0.30595623
0.84732855 0.45899323 0.06641032
0.84548953 0.22981044 0.44208590
0.09926014 0.45854561 0.19210191
0.09529218 0.22905669 0.31387947
0.33946531 0.65749067 0.52217043
0.84967419 0.30810144 0.56499243
0.84932969 0.38441221 0.93895698
0.09934109 0.30917622 0.69435027
0.10032127 0.38767597 0.81290406
0.85192118 0.53730212 0.94970930
0.10206611 0.53983950 0.82413771
0.85110851 0.46429955 0.56082896
0.84550389 0.22904636 0.94249180
0.10065673 0.46594727 0.69080188
0.09563343 0.23017110 0.81502934
0.34916118 0.30774243 0.06283877
0.34990063 0.38469737 0.44354461
0.59921820 0.30791599 0.19239026
0.60024641 0.38400522 0.31780975
0.35076731 0.53896860 0.43325090
0.60648333 0.54127913 0.31257246
0.35315353 0.45876555 0.06833624
0.34521171 0.22947793 0.44194783
0.60148534 0.46093357 0.19874852
0.59540719 0.22943327 0.31404095
0.34874109 0.30771943 0.56486619
0.35086004 0.38451098 0.93949124
0.59912263 0.30846657 0.69332091
0.60000567 0.38654535 0.81212056
0.35242954 0.53693529 0.95201109
0.60018466 0.54069116 0.82119882
0.35102368 0.46309843 0.56150632
0.34561096 0.22906571 0.94264052
0.60106025 0.46475428 0.69083244
0.59548187 0.22980519 0.81483969
0.60069043 0.66053614 0.74434708
0.33607264 0.59179769 0.52661304
0.11291479 0.58968020 0.20955824
0.33444354 0.17799222 0.54057655
0.08419365 0.17732177 0.21596473
0.36315191 0.58948495 0.04665701
0.11317744 0.60248581 0.77375313
0.33443204 0.17754266 0.04107068
0.08462788 0.17954378 0.71410012
0.86538522 0.59257375 0.53551956
0.61669944 0.59089941 0.20905048
0.83423555 0.17844145 0.54100764
0.58460118 0.17777764 0.21588724
0.86214351 0.59007513 0.04385149
0.59376992 0.59660759 0.74218341
0.83448629 0.17753193 0.04093509
0.58436608 0.17897940 0.71445111
0.01274051 0.59406562 0.14957154
0.93343330 0.17517453 0.60120228
0.18319120 0.17379394 0.15582678
0.26277149 0.59392035 0.10680041
0.08280972 0.62768009 0.70974144
0.93344666 0.17396916 0.10111784
0.18409727 0.17580598 0.65425938
0.95082733 0.62146930 0.53159714
0.51447261 0.59501317 0.15033619
0.43346149 0.17466533 0.60086511
0.68358116 0.17419114 0.15574052
0.76310365 0.59399974 0.10530418
0.43346723 0.17405248 0.10119483
0.68370240 0.17551152 0.65439584
0.44303235 0.75069155 0.64782563
0.45507796 0.68739198 0.64102459
0.79502839 0.67892983 0.72098837
0.29759151 0.68097989 0.38578285
0.54443687 0.68062214 0.87718396
0.14045640 0.66490415 0.57560159
0.43514612 0.78610306 0.66128057
0.56366814 0.69389844 0.48143175
position of ions in cartesian coordinates (Angst):
6.50696504 7.79341372 0.67947063
6.51153861 9.75832795 4.81574174
0.75897113 7.78725338 2.08554659
0.76081970 9.71196505 3.44277285
6.58318323 13.73038558 4.73966255
0.78855498 13.61353632 3.31572721
6.49316341 11.62455434 0.71970590
6.47907082 5.82022517 4.79099984
0.76064038 11.61321783 2.08185835
0.73023350 5.80113554 3.40159343
2.60135662 16.65174021 5.65889671
6.51113829 7.80303869 6.12296986
6.50849835 9.73570051 10.17572092
0.76126071 7.83025878 7.52485441
0.76877192 9.81835915 8.80965265
6.52835719 13.60782095 10.29224661
0.78214281 13.67208314 8.93139464
6.52212962 11.75894326 6.07784926
6.47918086 5.80087392 10.21402868
0.77134259 11.80067375 7.48639958
0.73284854 5.82935931 8.83268487
2.67565704 7.79394633 0.68100009
2.68132352 9.74292253 4.80680826
4.59186899 7.79834195 2.08498327
4.59974826 9.72539300 3.44418689
2.68796497 13.65002656 4.69525265
4.64754241 13.70854350 3.38742902
2.70625082 11.61878807 0.74057760
2.64539185 5.81180395 4.78950354
4.60924231 11.67369578 2.15388939
4.56266484 5.81067288 3.40334343
2.67243785 7.79336383 6.12160177
2.68867557 9.73820198 10.18151084
4.59113663 7.81228605 7.51369897
4.59790345 9.78972484 8.80116166
2.70070281 13.59853054 10.31719171
4.59927507 13.69365246 8.89954512
2.68992956 11.72852346 6.08518998
2.64845135 5.80136398 10.21564040
4.60598480 11.77045985 7.48673077
4.56323712 5.82009220 8.83062958
4.60315083 16.72887039 8.06668284
2.57535825 14.98798666 5.70704243
0.86527733 14.93435868 2.27103713
2.56287429 4.50786656 5.85836862
0.64518436 4.49088661 2.34046593
2.78286940 14.92941374 0.50563415
0.86729004 15.25867612 8.38536385
2.56278617 4.49648092 0.44509364
0.64851191 4.54716168 7.73888867
6.63153348 15.00764131 5.80356471
4.72582948 14.96523664 2.26553440
6.39283044 4.51924385 5.86304046
4.47985730 4.50243207 2.33962615
6.60669193 14.94436076 0.47523000
4.55011827 15.10980315 8.04323458
6.39475189 4.49620917 0.44362421
4.47805571 4.53286808 7.74269244
0.09763180 15.04542471 1.62094567
7.15299272 4.43650518 6.51538542
1.40381248 4.40154008 1.68873533
2.01364421 15.04174557 1.15742381
0.63457917 15.89675150 7.69165252
7.15309510 4.40597774 1.09584032
1.41075579 4.45249741 7.09037901
7.28628491 15.73945579 5.76105642
3.94245506 15.06942255 1.62923238
3.32165874 4.42360908 6.51173142
5.23835079 4.41159965 1.68780051
5.84773958 15.04375622 1.14120878
3.32170273 4.40808792 1.09667468
5.23927986 4.44503986 7.09185786
3.39500120 19.01216433 7.02065479
3.48730792 17.40902676 6.94695015
6.09238206 17.19471266 7.81353842
2.28047350 17.24663289 4.18082905
4.17207418 17.23757244 9.50627064
1.07633144 16.83949548 6.23794409
3.33456823 19.90900332 7.16646947
4.31944532 17.57381067 5.21740105
--------------------------------------------------------------------------------------------------------
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 810236. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9221. 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 2368
Maximum index for augmentation-charges 4215 (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) : 0.2103653E+04 (-0.1160285E+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 = 23677.28692911
-Hartree energ DENC = -37854.01871567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.19803249
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02201080
eigenvalues EBANDS = -529.92256635
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2103.65304328 eV
energy without entropy = 2103.63103247 energy(sigma->0) = 2103.64570634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2240057E+04 (-0.2150904E+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 = 23677.28692911
-Hartree energ DENC = -37854.01871567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.19803249
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01292575
eigenvalues EBANDS = -2769.97017279
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.40364822 eV
energy without entropy = -136.41657397 energy(sigma->0) = -136.40795680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3271449E+03 (-0.3223661E+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 = 23677.28692911
-Hartree energ DENC = -37854.01871567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.19803249
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02752182
eigenvalues EBANDS = -3097.07460838
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.54853138 eV
energy without entropy = -463.52100956 energy(sigma->0) = -463.53935744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1321880E+02 (-0.1316962E+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 = 23677.28692911
-Hartree energ DENC = -37854.01871567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.19803249
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02848271
eigenvalues EBANDS = -3110.29244454
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.76732844 eV
energy without entropy = -476.73884572 energy(sigma->0) = -476.75783420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4619534E+00 (-0.4616612E+00)
number of electron 325.9999928 magnetization
augmentation part 12.2597823 magnetization
Broyden mixing:
rms(total) = 0.42808E+01 rms(broyden)= 0.42775E+01
rms(prec ) = 0.44769E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23677.28692911
-Hartree energ DENC = -37854.01871567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.19803249
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02850385
eigenvalues EBANDS = -3110.75437679
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.22928182 eV
energy without entropy = -477.20077797 energy(sigma->0) = -477.21978053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2937706E+02 (-0.1482316E+02)
number of electron 325.9999914 magnetization
augmentation part 9.3694528 magnetization
Broyden mixing:
rms(total) = 0.27234E+01 rms(broyden)= 0.27209E+01
rms(prec ) = 0.27775E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8900
0.8900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23677.28692911
-Hartree energ DENC = -38261.84992501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.73071471
PAW double counting = 19868.64485803 -19199.83135847
entropy T*S EENTRO = 0.02783890
eigenvalues EBANDS = -2693.74315728
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.85222581 eV
energy without entropy = -447.88006470 energy(sigma->0) = -447.86150544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2665530E+01 (-0.2574511E+01)
number of electron 325.9999929 magnetization
augmentation part 8.8826304 magnetization
Broyden mixing:
rms(total) = 0.12582E+01 rms(broyden)= 0.12579E+01
rms(prec ) = 0.12871E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0885
1.0885 1.0885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23677.28692911
-Hartree energ DENC = -38302.95529779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.33491304
PAW double counting = 26712.23351802 -26043.21573858
entropy T*S EENTRO = -0.02928866
eigenvalues EBANDS = -2653.72360497
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18669564 eV
energy without entropy = -445.15740698 energy(sigma->0) = -445.17693275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1840930E-01 (-0.7921090E+00)
number of electron 325.9999950 magnetization
augmentation part 9.4859234 magnetization
Broyden mixing:
rms(total) = 0.96337E+00 rms(broyden)= 0.95901E+00
rms(prec ) = 0.10761E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0611
1.6074 0.7880 0.7880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23677.28692911
-Hartree energ DENC = -38309.91347347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.02684634
PAW double counting = 30617.10439664 -29947.46752067
entropy T*S EENTRO = 0.00024307
eigenvalues EBANDS = -2649.08758156
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16828633 eV
energy without entropy = -445.16852941 energy(sigma->0) = -445.16836736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.1060952E+01 (-0.2149942E+01)
number of electron 325.9999917 magnetization
augmentation part 9.0731754 magnetization
Broyden mixing:
rms(total) = 0.70280E+00 rms(broyden)= 0.69603E+00
rms(prec ) = 0.75608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0852
2.1573 0.8900 0.8900 0.4037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23677.28692911
-Hartree energ DENC = -38339.58705898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.10825997
PAW double counting = 32595.10475600 -31925.93116014
entropy T*S EENTRO = 0.01863603
eigenvalues EBANDS = -2623.11147445
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.22923825 eV
energy without entropy = -446.24787428 energy(sigma->0) = -446.23545026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.3564420E+00 (-0.1250100E+00)
number of electron 325.9999918 magnetization
augmentation part 9.0212643 magnetization
Broyden mixing:
rms(total) = 0.59721E+00 rms(broyden)= 0.59701E+00
rms(prec ) = 0.66585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1132
2.2659 1.0483 1.0483 0.6017 0.6017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23677.28692911
-Hartree energ DENC = -38363.16565281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30825790
PAW double counting = 34437.64268410 -33768.52837016
entropy T*S EENTRO = 0.00411329
eigenvalues EBANDS = -2601.30263186
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.87279622 eV
energy without entropy = -445.87690951 energy(sigma->0) = -445.87416732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) : 0.9192581E+00 (-0.9678289E-01)
number of electron 325.9999919 magnetization
augmentation part 9.0465332 magnetization
Broyden mixing:
rms(total) = 0.41409E+00 rms(broyden)= 0.41397E+00
rms(prec ) = 0.47252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0905
2.4094 1.1310 1.1310 0.7070 0.7070 0.4578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23677.28692911
-Hartree energ DENC = -38364.39621998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35152154
PAW double counting = 34451.20329789 -33781.80001480
entropy T*S EENTRO = 0.01637065
eigenvalues EBANDS = -2599.49729678
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95353816 eV
energy without entropy = -444.96990882 energy(sigma->0) = -444.95899505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.2894241E+00 (-0.4891819E-01)
number of electron 325.9999926 magnetization
augmentation part 9.1604540 magnetization
Broyden mixing:
rms(total) = 0.13083E+00 rms(broyden)= 0.12905E+00
rms(prec ) = 0.14851E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0619
2.4364 1.1043 1.1043 0.7599 0.7599 0.6929 0.5757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23677.28692911
-Hartree energ DENC = -38366.80876228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42316092
PAW double counting = 34488.23399013 -33818.70012887
entropy T*S EENTRO = -0.02417339
eigenvalues EBANDS = -2596.95700386
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.66411404 eV
energy without entropy = -444.63994065 energy(sigma->0) = -444.65605624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1341432E-01 (-0.8974176E-02)
number of electron 325.9999926 magnetization
augmentation part 9.1841624 magnetization
Broyden mixing:
rms(total) = 0.10285E+00 rms(broyden)= 0.10267E+00
rms(prec ) = 0.11754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0685
2.4672 1.3528 0.9496 0.9496 0.8344 0.7570 0.7570 0.4804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23677.28692911
-Hartree energ DENC = -38368.47877809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56659341
PAW double counting = 34521.52465408 -33852.00377533
entropy T*S EENTRO = -0.02573249
eigenvalues EBANDS = -2595.42929326
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.67752836 eV
energy without entropy = -444.65179587 energy(sigma->0) = -444.66895086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.4087289E-02 (-0.1468559E-02)
number of electron 325.9999929 magnetization
augmentation part 9.2036022 magnetization
Broyden mixing:
rms(total) = 0.39675E-01 rms(broyden)= 0.38395E-01
rms(prec ) = 0.41976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1481
2.5376 1.8048 1.1330 1.1330 0.8875 0.8875 0.7253 0.7253 0.4984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23677.28692911
-Hartree energ DENC = -38370.67484472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69861075
PAW double counting = 34585.82230826 -33916.32252152
entropy T*S EENTRO = -0.03754713
eigenvalues EBANDS = -2593.32825004
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.67344107 eV
energy without entropy = -444.63589394 energy(sigma->0) = -444.66092536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1399220E-01 (-0.2448393E-02)
number of electron 325.9999927 magnetization
augmentation part 9.1659888 magnetization
Broyden mixing:
rms(total) = 0.93611E-01 rms(broyden)= 0.93430E-01
rms(prec ) = 0.10821E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1397
2.5068 2.4373 1.1004 1.1004 0.8606 0.8606 0.7562 0.6501 0.6501 0.4750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23677.28692911
-Hartree energ DENC = -38373.19517989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88521621
PAW double counting = 34636.25490794 -33966.77386576
entropy T*S EENTRO = -0.02418134
eigenvalues EBANDS = -2591.00313375
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.68743327 eV
energy without entropy = -444.66325193 energy(sigma->0) = -444.67937283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.7170286E-02 (-0.7358495E-03)
number of electron 325.9999928 magnetization
augmentation part 9.1870661 magnetization
Broyden mixing:
rms(total) = 0.33078E-01 rms(broyden)= 0.32597E-01
rms(prec ) = 0.36551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1290
2.5678 2.4711 0.9908 0.9908 1.0579 1.0579 0.7834 0.7834 0.6238 0.6238
0.4676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23677.28692911
-Hartree energ DENC = -38374.31720880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90999897
PAW double counting = 34616.64808549 -33947.15415248
entropy T*S EENTRO = -0.03393592
eigenvalues EBANDS = -2589.90185356
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.68026298 eV
energy without entropy = -444.64632707 energy(sigma->0) = -444.66895101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.3914485E-02 (-0.7530345E-03)
number of electron 325.9999930 magnetization
augmentation part 9.2198206 magnetization
Broyden mixing:
rms(total) = 0.53344E-01 rms(broyden)= 0.52683E-01
rms(prec ) = 0.60851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0489
2.5017 2.5017 1.0197 1.0197 1.0476 1.0476 0.7810 0.7810 0.6508 0.5560
0.4227 0.2569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23677.28692911
-Hartree energ DENC = -38374.41152460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87841632
PAW double counting = 34576.75657925 -33907.23674268
entropy T*S EENTRO = -0.04575311
eigenvalues EBANDS = -2589.79395597
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.68417747 eV
energy without entropy = -444.63842436 energy(sigma->0) = -444.66892643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.9213826E-03 (-0.2186754E-03)
number of electron 325.9999930 magnetization
augmentation part 9.2188691 magnetization
Broyden mixing:
rms(total) = 0.38783E-01 rms(broyden)= 0.38782E-01
rms(prec ) = 0.44621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0906
2.6284 2.4819 0.7546 0.7546 0.9620 0.9620 1.0797 1.0797 0.8374 0.8374
0.4836 0.6584 0.6584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23677.28692911
-Hartree energ DENC = -38374.40122613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87475782
PAW double counting = 34568.11090671 -33898.59083583
entropy T*S EENTRO = -0.04330554
eigenvalues EBANDS = -2589.80235643
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.68325609 eV
energy without entropy = -444.63995055 energy(sigma->0) = -444.66882091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.7448777E-03 (-0.5615950E-04)
number of electron 325.9999930 magnetization
augmentation part 9.2175530 magnetization
Broyden mixing:
rms(total) = 0.35951E-01 rms(broyden)= 0.35950E-01
rms(prec ) = 0.41679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1427
2.9764 2.3166 1.0375 1.0375 1.1373 1.1373 1.1998 1.1998 0.7238 0.7238
0.7236 0.4863 0.6489 0.6489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23677.28692911
-Hartree energ DENC = -38374.79804772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89247489
PAW double counting = 34575.71264205 -33906.20071470
entropy T*S EENTRO = -0.04311744
eigenvalues EBANDS = -2589.41604136
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.68400096 eV
energy without entropy = -444.64088353 energy(sigma->0) = -444.66962849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1363570E-02 (-0.2403127E-03)
number of electron 325.9999928 magnetization
augmentation part 9.1992643 magnetization
Broyden mixing:
rms(total) = 0.17718E-01 rms(broyden)= 0.17052E-01
rms(prec ) = 0.19125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1569
3.1930 2.4706 1.9320 1.0958 1.0958 0.9538 0.9538 0.7201 0.7201 0.8904
0.8904 0.7452 0.4885 0.6024 0.6024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23677.28692911
-Hartree energ DENC = -38375.44535931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93724900
PAW double counting = 34591.24915830 -33921.75293735
entropy T*S EENTRO = -0.03424747
eigenvalues EBANDS = -2588.80803101
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.68536453 eV
energy without entropy = -444.65111706 energy(sigma->0) = -444.67394871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1837935E-02 (-0.8150489E-04)
number of electron 325.9999928 magnetization
augmentation part 9.1973496 magnetization
Broyden mixing:
rms(total) = 0.21979E-01 rms(broyden)= 0.21932E-01
rms(prec ) = 0.24677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1654
3.4912 2.4955 1.7588 1.2561 1.2561 0.8458 0.8458 0.8933 0.8933 0.8255
0.8255 0.7926 0.7926 0.4865 0.5936 0.5936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23677.28692911
-Hartree energ DENC = -38375.50930791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93550138
PAW double counting = 34581.03179928 -33911.53742591
entropy T*S EENTRO = -0.03330025
eigenvalues EBANDS = -2588.74327238
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.68720247 eV
energy without entropy = -444.65390222 energy(sigma->0) = -444.67610239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.3015958E-03 (-0.3454246E-04)
number of electron 325.9999929 magnetization
augmentation part 9.2017060 magnetization
Broyden mixing:
rms(total) = 0.11109E-01 rms(broyden)= 0.11092E-01
rms(prec ) = 0.12505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1216
3.1520 2.4749 1.7282 1.3434 1.3434 0.9076 0.9076 0.8931 0.8931 0.9089
0.9089 0.5997 0.5997 0.6939 0.4884 0.6126 0.6126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23677.28692911
-Hartree energ DENC = -38375.40463205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92652685
PAW double counting = 34566.86108894 -33897.36103035
entropy T*S EENTRO = -0.03502981
eigenvalues EBANDS = -2588.84323097
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.68750407 eV
energy without entropy = -444.65247426 energy(sigma->0) = -444.67582746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.5348310E-04 (-0.1685748E-04)
number of electron 325.9999929 magnetization
augmentation part 9.2034436 magnetization
Broyden mixing:
rms(total) = 0.79376E-02 rms(broyden)= 0.79305E-02
rms(prec ) = 0.90996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0965
3.1662 2.4487 1.3892 1.2796 1.2796 0.9150 0.9150 1.0891 1.0891 0.9103
0.9103 0.6516 0.6516 0.6944 0.6944 0.4865 0.5832 0.5832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23677.28692911
-Hartree energ DENC = -38375.28922596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92008585
PAW double counting = 34563.25821229 -33893.75509920
entropy T*S EENTRO = -0.03548152
eigenvalues EBANDS = -2588.95485232
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.68755755 eV
energy without entropy = -444.65207603 energy(sigma->0) = -444.67573037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.2436434E-03 (-0.3323947E-05)
number of electron 325.9999929 magnetization
augmentation part 9.2036061 magnetization
Broyden mixing:
rms(total) = 0.63915E-02 rms(broyden)= 0.63881E-02
rms(prec ) = 0.73129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2055
2.9455 2.9455 2.4869 1.6251 1.6251 0.9526 0.9526 1.1017 1.1017 0.8807
0.8807 0.8052 0.8052 0.4870 0.7405 0.6109 0.6109 0.6735 0.6735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23677.28692911
-Hartree energ DENC = -38375.27183321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92093003
PAW double counting = 34567.49701859 -33897.99454247
entropy T*S EENTRO = -0.03580553
eigenvalues EBANDS = -2588.97237191
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.68780119 eV
energy without entropy = -444.65199567 energy(sigma->0) = -444.67586602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1142108E-02 (-0.2390159E-04)
number of electron 325.9999929 magnetization
augmentation part 9.2054274 magnetization
Broyden mixing:
rms(total) = 0.27018E-02 rms(broyden)= 0.26797E-02
rms(prec ) = 0.30306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2452
4.1962 2.7202 2.0030 1.7396 1.7396 0.9434 0.9434 1.0502 1.0502 1.0373
1.0373 0.7728 0.7728 0.8952 0.8952 0.6089 0.6089 0.4869 0.7010 0.7010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23677.28692911
-Hartree energ DENC = -38375.09075669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91287703
PAW double counting = 34567.93178850 -33898.42548962
entropy T*S EENTRO = -0.03656369
eigenvalues EBANDS = -2589.14960214
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.68894330 eV
energy without entropy = -444.65237961 energy(sigma->0) = -444.67675540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.3970902E-03 (-0.1595212E-04)
number of electron 325.9999929 magnetization
augmentation part 9.2086231 magnetization
Broyden mixing:
rms(total) = 0.81144E-02 rms(broyden)= 0.80563E-02
rms(prec ) = 0.91585E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2273
4.2972 2.6750 2.0859 2.0859 0.9676 0.9676 1.3134 1.3134 1.1109 1.1109
0.8029 0.8029 0.9067 0.9067 0.6149 0.6149 0.7429 0.7429 0.7249 0.4860
0.4999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23677.28692911
-Hartree energ DENC = -38375.05957870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91244480
PAW double counting = 34563.40924940 -33893.90078747
entropy T*S EENTRO = -0.03817226
eigenvalues EBANDS = -2589.18129948
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.68934039 eV
energy without entropy = -444.65116814 energy(sigma->0) = -444.67661631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.6557485E-04 (-0.9418813E-05)
number of electron 325.9999929 magnetization
augmentation part 9.2091549 magnetization
Broyden mixing:
rms(total) = 0.92175E-02 rms(broyden)= 0.92141E-02
rms(prec ) = 0.10364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2370
4.7688 2.6730 2.0363 1.7208 1.7208 1.4626 0.9474 0.9474 1.0606 1.0606
0.8764 0.8764 0.8838 0.8838 0.7200 0.7200 0.8004 0.6077 0.6077 0.4869
0.6757 0.6757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23677.28692911
-Hartree energ DENC = -38375.02564784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91142155
PAW double counting = 34562.69820534 -33893.18834149
entropy T*S EENTRO = -0.03826611
eigenvalues EBANDS = -2589.21558074
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.68940597 eV
energy without entropy = -444.65113986 energy(sigma->0) = -444.67665060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.1998413E-04 (-0.3087000E-05)
number of electron 325.9999929 magnetization
augmentation part 9.2075633 magnetization
Broyden mixing:
rms(total) = 0.51142E-02 rms(broyden)= 0.51063E-02
rms(prec ) = 0.57951E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3240
6.0970 2.6572 2.2407 1.8042 1.8042 1.4446 1.4446 0.9318 0.9318 1.1004
1.1004 0.7721 0.7721 0.8668 0.8668 0.8469 0.8469 0.6118 0.6118 0.4869
0.8423 0.7352 0.6355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23677.28692911
-Hartree energ DENC = -38375.06120247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91522471
PAW double counting = 34566.72935204 -33897.22177517
entropy T*S EENTRO = -0.03766555
eigenvalues EBANDS = -2589.18212285
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.68938598 eV
energy without entropy = -444.65172043 energy(sigma->0) = -444.67683080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.8609872E-04 (-0.2961162E-05)
number of electron 325.9999929 magnetization
augmentation part 9.2072545 magnetization
Broyden mixing:
rms(total) = 0.44117E-02 rms(broyden)= 0.44111E-02
rms(prec ) = 0.51037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3528
6.8491 2.7401 2.3752 1.9950 1.9950 1.4402 1.4402 0.9359 0.9359 1.0600
1.0600 0.7938 0.7938 0.9105 0.9105 0.7851 0.7851 0.6112 0.6112 0.4869
0.7556 0.7556 0.7795 0.6626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23677.28692911
-Hartree energ DENC = -38375.03878438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91635990
PAW double counting = 34569.91272650 -33900.40553726
entropy T*S EENTRO = -0.03762703
eigenvalues EBANDS = -2589.20541313
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.68947208 eV
energy without entropy = -444.65184505 energy(sigma->0) = -444.67692974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.8095038E-05 (-0.1084648E-05)
number of electron 325.9999929 magnetization
augmentation part 9.2072545 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23677.28692911
-Hartree energ DENC = -38375.04210742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91858316
PAW double counting = 34571.84114122 -33902.33519314
entropy T*S EENTRO = -0.03701737
eigenvalues EBANDS = -2589.20368994
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.68948017 eV
energy without entropy = -444.65246281 energy(sigma->0) = -444.67714105
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.7200 2 -89.7486 3 -89.7164 4 -89.7272 5 -89.8711
6 -89.8377 7 -89.5783 8 -90.0657 9 -89.5883 10 -90.0581
11 -90.6767 12 -89.6904 13 -89.7388 14 -89.7137 15 -89.8125
16 -89.8722 17 -89.9417 18 -89.7185 19 -90.0516 20 -89.7547
21 -90.0649 22 -89.7186 23 -89.7626 24 -89.7222 25 -89.7161
26 -89.9672 27 -89.9158 28 -89.5771 29 -90.0684 30 -89.6091
31 -90.0628 32 -89.6936 33 -89.7438 34 -89.7012 35 -89.7856
36 -89.8688 37 -90.0828 38 -89.7533 39 -90.0518 40 -89.7736
41 -90.0639 42 -90.5611 43 -76.4709 44 -76.6366 45 -76.8519
46 -76.8518 47 -76.5722 48 -75.9883 49 -76.8540 50 -76.8576
51 -76.3175 52 -76.6647 53 -76.8469 54 -76.8535 55 -76.6005
56 -76.6833 57 -76.8552 58 -76.8488 59 -39.8100 60 -40.1616
61 -40.1892 62 -39.7080 63 -40.0290 64 -40.1870 65 -40.1635
66 -40.1407 67 -39.7706 68 -40.1700 69 -40.1874 70 -39.7400
71 -40.1893 72 -40.1565 73 -39.0639 74 -69.2622 75 -80.8815
76 -80.0414 77 -80.7393 78 -80.7961 79 -78.3056 80 -79.8389
E-fermi : -0.7254 XC(G=0): -5.5256 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2974 2.00000
2 -25.0826 2.00000
3 -24.7632 2.00000
4 -24.1538 2.00000
5 -23.1111 2.00000
6 -22.9559 2.00000
7 -21.5903 2.00000
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20 -20.3920 2.00000
21 -20.2477 2.00000
22 -20.0709 2.00000
23 -15.7380 2.00000
24 -12.2469 2.00000
25 -11.5718 2.00000
26 -11.2559 2.00000
27 -11.1699 2.00000
28 -10.8626 2.00000
29 -10.8089 2.00000
30 -10.6172 2.00000
31 -10.5141 2.00000
32 -10.3579 2.00000
33 -10.3128 2.00000
34 -10.2074 2.00000
35 -10.1795 2.00000
36 -10.1127 2.00000
37 -10.0727 2.00000
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40 -9.9072 2.00000
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71 -6.8019 2.00000
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81 -5.9856 2.00000
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85 -5.6948 2.00000
86 -5.6193 2.00000
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96 -4.9607 2.00000
97 -4.8936 2.00000
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100 -4.8047 2.00000
101 -4.7399 2.00000
102 -4.7005 2.00000
103 -4.6323 2.00000
104 -4.5954 2.00000
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111 -4.3488 2.00000
112 -4.3184 2.00000
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115 -4.2141 2.00000
116 -4.1924 2.00000
117 -4.0983 2.00000
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119 -4.0259 2.00000
120 -3.9926 2.00000
121 -3.9770 2.00000
122 -3.9124 2.00000
123 -3.8392 2.00000
124 -3.7109 2.00000
125 -3.6539 2.00000
126 -3.6173 2.00000
127 -3.5845 2.00000
128 -3.5466 2.00000
129 -3.4731 2.00000
130 -3.4018 2.00000
131 -3.3726 2.00000
132 -3.3254 2.00000
133 -3.3039 2.00000
134 -3.2535 2.00000
135 -3.2251 2.00000
136 -3.0697 2.00000
137 -3.0318 2.00000
138 -2.5816 2.00000
139 -2.5235 2.00000
140 -2.5162 2.00000
141 -2.4950 2.00000
142 -2.4443 2.00000
143 -2.3406 2.00000
144 -2.2705 2.00000
145 -2.2300 2.00000
146 -2.2143 2.00000
147 -2.2033 2.00000
148 -2.1775 2.00000
149 -2.1267 2.00000
150 -2.1207 2.00000
151 -2.1059 2.00000
152 -2.0510 2.00000
153 -1.9655 2.00000
154 -1.9156 2.00000
155 -1.8453 2.00000
156 -1.8284 2.00000
157 -1.7289 2.00000
158 -1.6441 2.00000
159 -1.5267 2.00000
160 -1.3252 2.00019
161 -1.0649 2.03728
162 -0.8388 1.80951
163 -0.6745 0.58419
164 -0.5299 -0.04520
165 0.4196 -0.00000
166 0.7429 -0.00000
167 0.7503 -0.00000
168 0.8172 -0.00000
169 0.8199 -0.00000
170 0.8217 -0.00000
171 0.9878 -0.00000
172 1.0214 -0.00000
173 1.0722 -0.00000
174 1.1005 -0.00000
175 1.1752 -0.00000
176 1.3047 -0.00000
177 1.3441 -0.00000
178 1.4867 -0.00000
179 1.6480 -0.00000
180 1.7186 -0.00000
181 1.7967 -0.00000
182 1.8151 -0.00000
183 2.1753 -0.00000
184 2.1864 -0.00000
185 2.2551 -0.00000
186 2.3370 -0.00000
187 2.3390 -0.00000
188 2.3944 -0.00000
189 2.5082 -0.00000
190 2.5385 -0.00000
191 2.5854 -0.00000
192 2.5934 -0.00000
193 2.6289 -0.00000
194 2.6513 -0.00000
195 2.6897 -0.00000
196 2.9144 -0.00000
197 2.9247 -0.00000
198 2.9894 -0.00000
199 3.1008 -0.00000
200 3.2268 -0.00000
201 3.2812 -0.00000
202 3.2978 -0.00000
203 3.3061 -0.00000
204 3.3423 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2953 2.00000
2 -25.0836 2.00000
3 -24.7629 2.00000
4 -24.1530 2.00000
5 -23.1105 2.00000
6 -22.9549 2.00000
7 -21.4337 2.00000
8 -21.4312 2.00000
9 -21.4002 2.00000
10 -21.3982 2.00000
11 -21.2674 2.00000
12 -21.2448 2.00000
13 -20.7507 2.00000
14 -20.7410 2.00000
15 -20.7389 2.00000
16 -20.7019 2.00000
17 -20.6989 2.00000
18 -20.5488 2.00000
19 -20.4181 2.00000
20 -20.4146 2.00000
21 -20.3779 2.00000
22 -20.0735 2.00000
23 -15.7371 2.00000
24 -11.7193 2.00000
25 -11.7123 2.00000
26 -11.0953 2.00000
27 -11.0878 2.00000
28 -10.8786 2.00000
29 -10.8329 2.00000
30 -10.7095 2.00000
31 -10.7026 2.00000
32 -10.6385 2.00000
33 -10.5454 2.00000
34 -10.4240 2.00000
35 -10.4210 2.00000
36 -10.2481 2.00000
37 -10.1819 2.00000
38 -10.1725 2.00000
39 -10.1511 2.00000
40 -9.6798 2.00000
41 -9.5984 2.00000
42 -9.5798 2.00000
43 -9.4649 2.00000
44 -9.4416 2.00000
45 -9.3208 2.00000
46 -9.2750 2.00000
47 -9.2695 2.00000
48 -9.2279 2.00000
49 -9.1856 2.00000
50 -8.6800 2.00000
51 -8.5651 2.00000
52 -8.5490 2.00000
53 -8.3383 2.00000
54 -8.3279 2.00000
55 -8.2582 2.00000
56 -8.1690 2.00000
57 -7.9966 2.00000
58 -7.8495 2.00000
59 -7.6905 2.00000
60 -7.4272 2.00000
61 -7.4153 2.00000
62 -7.3880 2.00000
63 -7.3381 2.00000
64 -7.2680 2.00000
65 -7.2216 2.00000
66 -7.1712 2.00000
67 -7.0064 2.00000
68 -6.7991 2.00000
69 -6.7886 2.00000
70 -6.7449 2.00000
71 -6.6097 2.00000
72 -6.5340 2.00000
73 -6.5220 2.00000
74 -6.3479 2.00000
75 -6.2429 2.00000
76 -6.0654 2.00000
77 -5.9317 2.00000
78 -5.8892 2.00000
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80 -5.8369 2.00000
81 -5.7784 2.00000
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84 -5.6547 2.00000
85 -5.5915 2.00000
86 -5.5688 2.00000
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88 -5.3566 2.00000
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90 -5.3124 2.00000
91 -5.2496 2.00000
92 -5.2471 2.00000
93 -5.2406 2.00000
94 -5.1358 2.00000
95 -5.0956 2.00000
96 -5.0636 2.00000
97 -5.0245 2.00000
98 -4.9423 2.00000
99 -4.9105 2.00000
100 -4.8846 2.00000
101 -4.8517 2.00000
102 -4.8085 2.00000
103 -4.7932 2.00000
104 -4.7812 2.00000
105 -4.7041 2.00000
106 -4.6521 2.00000
107 -4.5756 2.00000
108 -4.4854 2.00000
109 -4.4354 2.00000
110 -4.4179 2.00000
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113 -4.3501 2.00000
114 -4.2933 2.00000
115 -4.2583 2.00000
116 -4.2177 2.00000
117 -4.1717 2.00000
118 -4.1366 2.00000
119 -4.0870 2.00000
120 -4.0503 2.00000
121 -4.0394 2.00000
122 -3.9035 2.00000
123 -3.8879 2.00000
124 -3.8240 2.00000
125 -3.7839 2.00000
126 -3.7732 2.00000
127 -3.7003 2.00000
128 -3.6501 2.00000
129 -3.6184 2.00000
130 -3.5414 2.00000
131 -3.4884 2.00000
132 -3.3023 2.00000
133 -3.2824 2.00000
134 -3.2373 2.00000
135 -3.2292 2.00000
136 -3.1623 2.00000
137 -3.1431 2.00000
138 -3.1022 2.00000
139 -2.9865 2.00000
140 -2.9674 2.00000
141 -2.9286 2.00000
142 -2.8822 2.00000
143 -2.8008 2.00000
144 -2.7684 2.00000
145 -2.5986 2.00000
146 -2.5091 2.00000
147 -2.4956 2.00000
148 -2.4626 2.00000
149 -2.2818 2.00000
150 -2.2127 2.00000
151 -2.2042 2.00000
152 -2.1050 2.00000
153 -2.0868 2.00000
154 -2.0752 2.00000
155 -2.0267 2.00000
156 -1.9208 2.00000
157 -1.9092 2.00000
158 -1.8101 2.00000
159 -1.7626 2.00000
160 -1.7372 2.00000
161 -1.7247 2.00000
162 -1.5828 2.00000
163 -1.5652 2.00000
164 -0.6766 0.60029
165 0.4909 -0.00000
166 0.5017 -0.00000
167 0.9546 -0.00000
168 0.9561 -0.00000
169 1.6385 -0.00000
170 1.6764 -0.00000
171 1.7073 -0.00000
172 1.7315 -0.00000
173 1.7597 -0.00000
174 1.7713 -0.00000
175 1.9000 -0.00000
176 1.9106 -0.00000
177 2.0816 -0.00000
178 2.1100 -0.00000
179 2.2961 -0.00000
180 2.3088 -0.00000
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183 2.4750 -0.00000
184 2.4849 -0.00000
185 2.4906 -0.00000
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190 2.7206 -0.00000
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200 3.6026 -0.00000
201 3.6312 -0.00000
202 3.6512 -0.00000
203 3.6971 -0.00000
204 3.7780 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -25.0821 2.00000
3 -24.7628 2.00000
4 -24.1534 2.00000
5 -23.1106 2.00000
6 -22.9554 2.00000
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138 -2.8308 2.00000
139 -2.7226 2.00000
140 -2.6784 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 29794.39817-35435.50733 29318.33043 150.50564 -26.00723 24.18446
Hartree 34217.34940-29102.18240 33259.51227 73.26011 -8.76801 35.72168
E(xc) -1328.31614 -1329.46794 -1327.37910 0.33504 -0.15467 -0.14276
Local -68277.34214 60275.10831-66795.81167 -221.09251 28.61436 -70.74478
n-local 894.38401 903.58324 909.81653 0.08738 0.00712 1.79076
augment -22.30507 -20.34766 -24.87291 -0.41711 0.32671 1.52053
Kinetic 4575.85104 4544.62037 4496.07275 -5.10259 7.79023 6.71540
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.4240802 -19.6367573 -19.7750497 -2.4240421 1.8085024 -0.9547080
in kB -1.0848034 -14.9584412 -15.0637864 -1.8465315 1.3776397 -0.7272557
external PRESSURE = -10.3690103 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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0.403E+02 -.867E+02 0.308E+02 -.454E+02 0.876E+02 -.352E+02 0.507E+01 -.995E+00 0.443E+01 0.226E-03 -.232E-02 -.116E-02
-.412E+02 0.110E+03 -.310E+02 0.465E+02 -.111E+03 0.357E+02 -.528E+01 0.810E+00 -.468E+01 0.105E-03 0.114E-02 -.250E-04
-.417E+02 0.111E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.863E+00 0.470E+01 0.106E-03 0.893E-03 -.443E-04
0.400E+02 -.845E+02 -.282E+02 -.449E+02 0.855E+02 0.325E+02 0.498E+01 -.997E+00 -.434E+01 -.446E-03 -.253E-02 -.104E-02
0.234E+02 -.116E+03 0.188E+02 -.255E+02 0.121E+03 -.249E+02 0.187E+01 -.565E+01 0.575E+01 -.782E-03 -.387E-02 0.183E-02
-.416E+02 0.110E+03 -.309E+02 0.469E+02 -.111E+03 0.356E+02 -.529E+01 0.868E+00 -.470E+01 0.713E-04 0.893E-03 0.978E-04
-.412E+02 0.110E+03 0.302E+02 0.465E+02 -.111E+03 -.348E+02 -.528E+01 0.891E+00 0.464E+01 0.103E-03 0.113E-02 -.597E-04
-.303E+02 -.119E+03 0.230E+02 0.353E+02 0.125E+03 -.233E+02 -.518E+01 -.608E+01 0.146E+00 0.263E-03 -.291E-02 0.273E-03
0.371E+02 -.834E+02 0.285E+02 -.421E+02 0.843E+02 -.328E+02 0.510E+01 -.936E+00 0.428E+01 0.170E-03 -.242E-02 -.118E-02
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.824E+00 -.469E+01 0.110E-03 0.113E-02 -.225E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.873E+00 0.470E+01 0.795E-04 0.891E-03 -.199E-04
0.333E+02 -.839E+02 -.326E+02 -.382E+02 0.848E+02 0.370E+02 0.489E+01 -.905E+00 -.441E+01 -.136E-03 -.261E-02 -.112E-02
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.855E+00 -.470E+01 0.863E-04 0.898E-03 0.109E-03
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.843E+00 0.465E+01 0.126E-03 0.113E-02 -.826E-04
0.159E+00 -.487E+02 0.646E+01 0.551E+00 0.366E+02 -.835E+01 -.615E+00 0.923E+01 0.153E+01 -.861E-03 0.499E-02 0.113E-02
0.399E+02 -.541E+03 -.881E+02 -.471E+02 0.555E+03 0.916E+02 0.702E+01 -.151E+02 -.361E+01 -.867E-02 -.321E-02 0.102E-01
-.216E+03 -.799E+03 -.725E+02 0.262E+03 0.815E+03 0.646E+02 -.453E+02 -.157E+02 0.779E+01 0.163E-01 -.157E-01 0.128E-01
0.966E+02 -.801E+03 0.360E+03 -.105E+03 0.819E+03 -.401E+03 0.765E+01 -.191E+02 0.408E+02 -.133E-01 -.105E-01 -.179E-01
0.518E+02 -.798E+03 -.334E+03 -.655E+02 0.815E+03 0.378E+03 0.137E+02 -.168E+02 -.438E+02 0.435E-02 -.148E-01 0.224E-01
0.202E+03 -.752E+03 -.141E+02 -.236E+03 0.763E+03 0.257E+02 0.330E+02 -.103E+02 -.114E+02 -.168E-01 -.172E-01 -.162E-02
0.299E+02 -.868E+03 -.539E+02 -.337E+02 0.924E+03 0.628E+02 0.360E+01 -.519E+02 -.837E+01 -.269E-02 0.207E-01 0.465E-02
-.232E+03 -.797E+03 0.264E+03 0.248E+03 0.809E+03 -.274E+03 -.159E+02 -.123E+02 0.106E+02 0.150E-01 -.118E-02 -.369E-01
-----------------------------------------------------------------------------------------------
-.103E+03 0.525E+02 0.473E+02 0.171E-12 -.421E-11 0.114E-12 0.104E+03 -.523E+02 -.472E+02 -.736E-02 -.253E+00 -.614E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50697 7.79341 0.67947 0.001920 -0.000558 -0.005609
6.51154 9.75833 4.81574 0.008263 -0.012911 0.022128
0.75897 7.78725 2.08555 0.002296 -0.002583 0.013071
0.76082 9.71197 3.44277 -0.008773 0.004433 -0.022535
6.58318 13.73039 4.73966 0.019617 0.256933 0.238163
0.78855 13.61354 3.31573 -0.008742 0.066360 -0.087884
6.49316 11.62455 0.71971 -0.012844 0.002797 0.006561
6.47907 5.82023 4.79100 0.002082 0.000921 0.012176
0.76064 11.61322 2.08186 0.001226 0.006358 -0.000593
0.73023 5.80114 3.40159 -0.000070 -0.000181 -0.013265
2.60136 16.65174 5.65890 0.314491 0.859860 -0.653539
6.51114 7.80304 6.12297 0.002057 -0.007958 -0.011071
6.50850 9.73570 10.17572 0.003027 0.014011 0.027510
0.76126 7.83026 7.52485 -0.000180 -0.003249 0.010794
0.76877 9.81836 8.80965 -0.005743 -0.023243 -0.020793
6.52836 13.60782 10.29225 -0.115058 0.060606 0.052740
0.78214 13.67208 8.93139 0.024059 1.845422 -0.558273
6.52213 11.75894 6.07785 -0.009301 -0.003238 -0.001541
6.47918 5.80087 10.21403 0.002261 0.003068 0.010817
0.77134 11.80067 7.48640 -0.016892 -0.182688 -0.085627
0.73285 5.82936 8.83268 0.002683 0.004428 -0.013724
2.67566 7.79395 0.68100 0.001105 -0.002804 -0.007574
2.68132 9.74292 4.80681 -0.011604 0.001940 0.007680
4.59187 7.79834 2.08498 0.001676 0.001863 0.015032
4.59975 9.72539 3.44419 0.006993 0.002183 -0.004500
2.68796 13.65003 4.69525 0.038482 0.628343 0.317789
4.64754 13.70854 3.38743 0.027978 -0.034832 -0.202258
2.70625 11.61879 0.74058 0.009026 0.022245 0.003291
2.64539 5.81180 4.78950 0.003722 0.003670 0.010532
4.60924 11.67370 2.15389 0.014868 -0.063601 -0.043163
4.56266 5.81067 3.40334 0.002866 0.003259 -0.011610
2.67244 7.79336 6.12160 0.003114 0.004147 -0.012856
2.68868 9.73820 10.18151 -0.004700 0.010355 0.030381
4.59114 7.81229 7.51370 0.004126 0.000184 0.012589
4.59790 9.78972 8.80116 -0.001754 0.005893 -0.013927
2.70070 13.59853 10.31719 0.034410 0.099373 0.019618
4.59928 13.69365 8.89955 -0.007092 0.097146 0.035956
2.68993 11.72852 6.08519 0.007892 0.037818 0.035419
2.64845 5.80136 10.21564 0.002921 0.000094 0.009239
4.60598 11.77046 7.48673 0.010543 0.016433 0.020196
4.56324 5.82009 8.83063 0.003551 -0.001077 -0.010670
4.60315 16.72887 8.06668 -0.286048 0.149238 -0.223304
2.57536 14.98799 5.70704 0.770579 0.070692 -0.759061
0.86528 14.93436 2.27104 -0.032135 -0.069706 0.052194
2.56287 4.50787 5.85837 0.003047 0.004184 -0.004187
0.64518 4.49089 2.34047 0.000210 -0.003698 0.001609
2.78287 14.92941 0.50563 -0.001399 -0.109676 -0.067177
0.86729 15.25868 8.38536 0.339130 -1.489002 1.131478
2.56279 4.49648 0.44509 -0.001367 -0.007471 -0.002118
0.64851 4.54716 7.73889 -0.002667 -0.005877 0.000137
6.63153 15.00764 5.80356 -0.053002 -0.206901 -0.180136
4.72583 14.96524 2.26553 -0.111886 -0.030255 0.199068
6.39283 4.51924 5.86304 0.001319 -0.003758 -0.004899
4.47986 4.50243 2.33963 0.001040 -0.001057 0.002811
6.60669 14.94436 0.47523 0.037851 -0.091917 -0.089306
4.55012 15.10980 8.04323 0.066767 -0.619090 0.195849
6.39475 4.49621 0.44362 0.000076 -0.006282 -0.001281
4.47806 4.53287 7.74269 0.000880 -0.007078 0.001264
0.09763 15.04542 1.62095 0.020129 -0.023816 0.024708
7.15299 4.43651 6.51539 0.001326 0.006044 -0.001711
1.40381 4.40154 1.68874 0.000918 0.004836 0.001154
2.01364 15.04175 1.15742 0.020899 -0.009699 -0.040261
0.63458 15.89675 7.69165 -0.179520 -0.193534 -0.318417
7.15310 4.40598 1.09584 0.001774 0.002701 -0.001672
1.41076 4.45250 7.09038 0.002402 0.003734 -0.000550
7.28628 15.73946 5.76106 -0.094040 -0.090320 -0.174092
3.94246 15.06942 1.62923 0.031381 -0.041921 0.055444
3.32166 4.42361 6.51173 0.003246 0.006330 -0.003095
5.23835 4.41160 1.68780 0.000853 0.005197 0.000762
5.84774 15.04376 1.14121 -0.004943 -0.006744 -0.022101
3.32170 4.40809 1.09667 0.000528 0.005020 0.000454
5.23928 4.44504 7.09186 0.001670 0.002104 0.000402
3.39500 19.01216 7.02065 0.093483 -2.850433 -0.364670
3.48731 17.40903 6.94695 -0.139814 -0.629588 -0.082531
6.09238 17.19471 7.81354 0.296415 0.176683 -0.089601
2.28047 17.24663 4.18083 -0.344802 -0.674129 0.300123
4.17207 17.23757 9.50627 -0.033672 0.064101 0.272469
1.07633 16.83950 6.23794 -0.755054 0.324604 0.261061
3.33457 19.90900 7.16647 -0.211096 3.550580 0.515375
4.31945 17.57381 5.21740 0.201022 -0.925314 0.283136
-----------------------------------------------------------------------------------
total drift: 0.058173 -0.015729 0.094884
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.6894801748 eV
energy without entropy= -444.6524628096 energy(sigma->0) = -444.67714105
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.928 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.703 0.919 0.162 1.784
6 0.709 0.931 0.152 1.791
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.606 0.892 0.449 1.947
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.715
14 0.725 0.923 0.057 1.704
15 0.723 0.918 0.060 1.701
16 0.712 0.919 0.151 1.782
17 0.703 0.892 0.159 1.754
18 0.726 0.920 0.056 1.702
19 0.706 0.918 0.149 1.773
20 0.726 0.920 0.056 1.702
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.929 0.061 1.714
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.706 0.912 0.155 1.772
27 0.709 0.916 0.149 1.775
28 0.726 0.939 0.059 1.724
29 0.706 0.915 0.148 1.769
30 0.727 0.931 0.058 1.716
31 0.706 0.915 0.148 1.770
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.714
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.711 0.919 0.151 1.781
37 0.705 0.904 0.162 1.771
38 0.725 0.924 0.057 1.705
39 0.706 0.918 0.149 1.773
40 0.724 0.918 0.055 1.698
41 0.706 0.915 0.148 1.770
42 0.630 0.971 0.504 2.106
43 1.242 2.941 0.005 4.188
44 1.247 2.934 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.934 0.009 4.190
48 1.230 2.958 0.007 4.195
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.940 0.009 4.193
52 1.246 2.935 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.933 0.009 4.189
56 1.237 2.973 0.005 4.216
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 0.135 0.006 0.000 0.141
63 0.144 0.006 0.000 0.151
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.135 0.006 0.000 0.141
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.154 0.010 0.001 0.164
74 1.030 2.023 0.008 3.061
75 1.474 3.755 0.006 5.235
76 1.475 3.743 0.005 5.223
77 1.475 3.750 0.006 5.231
78 1.470 3.766 0.004 5.240
79 1.470 3.781 0.009 5.259
80 1.494 3.625 0.003 5.122
--------------------------------------------------
tot 61.83 110.30 4.97 177.10
total amount of memory used by VASP MPI-rank0 810236. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9221. 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): 853.332
User time (sec): 851.552
System time (sec): 1.780
Elapsed time (sec): 853.382
Maximum memory used (kb): 1592768.
Average memory used (kb): N/A
Minor page faults: 171559
Major page faults: 0
Voluntary context switches: 9451