iterations/neb0_image03_iter47_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 18:44:40
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.104 0.538 0.308- 44 1.68 9 2.36 26 2.36 5 2.36
7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.37 30 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.332 0.657 0.530- 76 1.60 78 1.63 43 1.64 74 1.67
12 0.849 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 1 2.36 35 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39
15 0.100 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.850 0.538 0.949- 55 1.68 17 2.36 7 2.36 37 2.36
17 0.101 0.542 0.823- 48 1.64 36 2.35 16 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.540 0.434- 43 1.65 27 2.36 6 2.36 38 2.38
27 0.606 0.538 0.309- 52 1.68 26 2.36 30 2.36 5 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.34 37 2.35 17 2.35
37 0.597 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.37 26 2.38 40 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.37 34 2.39
42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.63 74 1.67
43 0.356 0.593 0.522- 11 1.64 26 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 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 0.130 0.599 0.754- 63 0.98 17 1.64
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.854 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.595 0.594 0.743- 42 1.63 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.032 0.622 0.734- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.942 0.622 0.520- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.442 0.726 0.650- 74 1.09
74 0.452 0.684 0.643- 73 1.09 42 1.67 11 1.67
75 0.797 0.675 0.721- 42 1.61
76 0.362 0.680 0.393- 11 1.60
77 0.560 0.680 0.880- 42 1.60
78 0.125 0.668 0.549- 11 1.63
79 0.451 0.784 0.644-
80 0.578 0.767 0.515-
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)
0.848374920 0.307107200 0.063001840
0.848886940 0.385153600 0.444805710
0.098356140 0.307016580 0.192941010
0.098642930 0.383192310 0.317826320
0.855707370 0.541220190 0.436661220
0.103786970 0.537613410 0.307764370
0.849851730 0.458762380 0.064737660
0.845061300 0.229350730 0.442166980
0.099806080 0.458534530 0.193259040
0.094924220 0.228587660 0.313919660
0.331819450 0.657299140 0.529576250
0.848815780 0.307687660 0.564561020
0.849105120 0.383652220 0.939137180
0.098861570 0.308190800 0.693811730
0.099558430 0.386474620 0.812351250
0.849717450 0.537607080 0.948552320
0.101146770 0.542058400 0.823290510
0.850175820 0.464068470 0.562533210
0.845049500 0.228533600 0.942703740
0.099130580 0.465466590 0.693430110
0.095144940 0.229385530 0.814882240
0.348398850 0.307093410 0.063030490
0.348814610 0.385358810 0.444708140
0.598379490 0.307071430 0.192874160
0.599037910 0.383213320 0.317855050
0.354621330 0.539956130 0.433722360
0.606039600 0.538455030 0.308679190
0.350353490 0.458389380 0.066285430
0.345044600 0.229154030 0.442017190
0.600834760 0.458992310 0.194342070
0.595079660 0.228707140 0.313949780
0.348611740 0.307663250 0.564263350
0.349499480 0.383710990 0.939591730
0.598602180 0.307942800 0.693568240
0.599079330 0.385917150 0.812142070
0.348404860 0.536691240 0.951215120
0.596728570 0.539562970 0.824133030
0.349124590 0.464189240 0.562817830
0.345103850 0.228497550 0.942772780
0.599651340 0.464320470 0.692322760
0.595072070 0.229282330 0.814790130
0.596645180 0.658967240 0.743138860
0.356226600 0.593133060 0.521755860
0.111478700 0.589696160 0.211694490
0.334048630 0.177846680 0.541123980
0.083734680 0.176875870 0.215970060
0.362702730 0.588687280 0.046724900
0.129764980 0.599031750 0.753601250
0.333861770 0.176921800 0.041076700
0.084065720 0.178547490 0.714485850
0.853555630 0.593831580 0.526469350
0.614188170 0.590049980 0.211558960
0.833873710 0.178103980 0.541400650
0.584044200 0.177035050 0.215917240
0.861598250 0.589578940 0.044766140
0.595010720 0.594420300 0.743356330
0.833984050 0.176961380 0.040995720
0.583950960 0.178335550 0.714721060
0.011818050 0.593348020 0.151222570
0.933149460 0.174783320 0.601541140
0.182764650 0.173367120 0.155844170
0.262581650 0.593646500 0.106043510
0.031518070 0.622334110 0.734047400
0.932960820 0.173468820 0.101188650
0.183507470 0.175033170 0.654525780
0.942037080 0.621801750 0.520435510
0.513285910 0.593868760 0.152165130
0.433237960 0.174465230 0.601296890
0.683007730 0.173532900 0.155737820
0.761975510 0.594123740 0.105000860
0.432879450 0.173463780 0.101227410
0.683301480 0.174933130 0.654654230
0.441539080 0.726373970 0.649518450
0.452271950 0.683560350 0.642746890
0.797206820 0.675016050 0.720512240
0.362077080 0.679659470 0.393456320
0.560318630 0.680103610 0.879615000
0.124545720 0.668259710 0.549143950
0.450917260 0.783597520 0.644021260
0.577999770 0.766537550 0.514554480
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)
0.84837492 0.30710720 0.06300184
0.84888694 0.38515360 0.44480571
0.09835614 0.30701658 0.19294101
0.09864293 0.38319231 0.31782632
0.85570737 0.54122019 0.43666122
0.10378697 0.53761341 0.30776437
0.84985173 0.45876238 0.06473766
0.84506130 0.22935073 0.44216698
0.09980608 0.45853453 0.19325904
0.09492422 0.22858766 0.31391966
0.33181945 0.65729914 0.52957625
0.84881578 0.30768766 0.56456102
0.84910512 0.38365222 0.93913718
0.09886157 0.30819080 0.69381173
0.09955843 0.38647462 0.81235125
0.84971745 0.53760708 0.94855232
0.10114677 0.54205840 0.82329051
0.85017582 0.46406847 0.56253321
0.84504950 0.22853360 0.94270374
0.09913058 0.46546659 0.69343011
0.09514494 0.22938553 0.81488224
0.34839885 0.30709341 0.06303049
0.34881461 0.38535881 0.44470814
0.59837949 0.30707143 0.19287416
0.59903791 0.38321332 0.31785505
0.35462133 0.53995613 0.43372236
0.60603960 0.53845503 0.30867919
0.35035349 0.45838938 0.06628543
0.34504460 0.22915403 0.44201719
0.60083476 0.45899231 0.19434207
0.59507966 0.22870714 0.31394978
0.34861174 0.30766325 0.56426335
0.34949948 0.38371099 0.93959173
0.59860218 0.30794280 0.69356824
0.59907933 0.38591715 0.81214207
0.34840486 0.53669124 0.95121512
0.59672857 0.53956297 0.82413303
0.34912459 0.46418924 0.56281783
0.34510385 0.22849755 0.94277278
0.59965134 0.46432047 0.69232276
0.59507207 0.22928233 0.81479013
0.59664518 0.65896724 0.74313886
0.35622660 0.59313306 0.52175586
0.11147870 0.58969616 0.21169449
0.33404863 0.17784668 0.54112398
0.08373468 0.17687587 0.21597006
0.36270273 0.58868728 0.04672490
0.12976498 0.59903175 0.75360125
0.33386177 0.17692180 0.04107670
0.08406572 0.17854749 0.71448585
0.85355563 0.59383158 0.52646935
0.61418817 0.59004998 0.21155896
0.83387371 0.17810398 0.54140065
0.58404420 0.17703505 0.21591724
0.86159825 0.58957894 0.04476614
0.59501072 0.59442030 0.74335633
0.83398405 0.17696138 0.04099572
0.58395096 0.17833555 0.71472106
0.01181805 0.59334802 0.15122257
0.93314946 0.17478332 0.60154114
0.18276465 0.17336712 0.15584417
0.26258165 0.59364650 0.10604351
0.03151807 0.62233411 0.73404740
0.93296082 0.17346882 0.10118865
0.18350747 0.17503317 0.65452578
0.94203708 0.62180175 0.52043551
0.51328591 0.59386876 0.15216513
0.43323796 0.17446523 0.60129689
0.68300773 0.17353290 0.15573782
0.76197551 0.59412374 0.10500086
0.43287945 0.17346378 0.10122741
0.68330148 0.17493313 0.65465423
0.44153908 0.72637397 0.64951845
0.45227195 0.68356035 0.64274689
0.79720682 0.67501605 0.72051224
0.36207708 0.67965947 0.39345632
0.56031863 0.68010361 0.87961500
0.12454572 0.66825971 0.54914395
0.45091726 0.78359752 0.64402126
0.57799977 0.76653755 0.51455448
position of ions in cartesian coordinates (Angst):
6.50118185 7.77785837 0.68276732
6.50510551 9.75447710 4.82047513
0.75371294 7.77556331 2.09095189
0.75591064 9.70480508 3.44436646
6.55737115 13.70705078 4.73221117
0.79532993 13.61570474 3.33532250
6.51249879 11.61870779 0.70157885
6.47578925 5.80858246 4.79187853
0.76482397 11.61293721 2.09439846
0.72741379 5.78925679 3.40202897
2.54276563 16.64688948 5.73915551
6.50456020 7.79255921 6.11829456
6.50677745 9.71645285 10.17767380
0.75758610 7.80530184 7.51901811
0.76292620 9.78793352 8.80366171
6.51146979 13.61554443 10.27970812
0.77509781 13.72827945 8.92221331
6.51498233 11.75309088 6.09631866
6.47569882 5.78788766 10.21632553
0.75964755 11.78849995 7.51488239
0.72910519 5.80946381 8.83109070
2.66981523 7.77750912 0.68307781
2.67300124 9.75967429 4.81941774
4.58544187 7.77695245 2.09022742
4.59048741 9.70533718 3.44467782
2.71749871 13.67503694 4.70036198
4.64414206 13.63701978 3.34523664
2.68479383 11.60926112 0.71835244
2.64411127 5.80360079 4.79025521
4.60425685 11.62453104 2.10613554
4.56015494 5.79228277 3.40235539
2.67144662 7.79194100 6.11506863
2.67824947 9.71794127 10.18259987
4.58714837 7.79902094 7.51637934
4.59080481 9.77381492 8.80139477
2.66986128 13.59234968 10.30856557
4.57279070 13.66507969 8.93134392
2.67537665 11.75614953 6.09940316
2.64456531 5.78697465 10.21707374
4.59518818 11.75947309 7.50288175
4.56009678 5.80685015 8.83009248
4.57215168 16.68913611 8.05358904
2.72980006 15.02180650 5.65440391
0.85427243 14.93476289 2.29418823
2.55984806 4.50418059 5.86430126
0.64166723 4.47959366 2.34052369
2.77942729 14.90921179 0.50636989
0.99440202 15.17119791 8.16697268
2.55841613 4.48075689 0.44515888
0.64420402 4.52192944 7.74306892
6.54088215 15.03949736 5.70548523
4.70658537 14.94372380 2.29271945
6.39005763 4.51069702 5.86729961
4.47558911 4.48362508 2.33995127
6.60251355 14.93179415 0.48514230
4.55962665 15.05440740 8.05594582
6.39090317 4.48175930 0.44428128
4.47487460 4.51656181 7.74561795
0.09056290 15.02725062 1.63883831
7.15081763 4.42659732 6.51905773
1.40054379 4.39073035 1.68892379
2.01218944 15.03480999 1.14922109
0.24152612 15.76135814 7.95506253
7.14937206 4.39330603 1.09660771
1.40623609 4.43292507 7.09326605
7.21892435 15.74787548 5.64009494
3.93336126 15.04043899 1.64905308
3.31994581 4.41854131 6.51641073
5.23395654 4.39492893 1.68777125
5.83909453 15.04689666 1.13792162
3.31719851 4.39317839 1.09702776
5.23620757 4.43039144 7.09465810
3.38355812 18.39629244 7.03900032
3.46580518 17.31198614 6.96561516
6.10907558 17.09559149 7.80837848
2.77463287 17.21319167 4.26398844
4.29377769 17.22444005 9.53261645
0.95440631 16.92447907 5.95121576
3.45542406 19.84554751 6.97942584
4.42927004 19.41348330 5.57636068
--------------------------------------------------------------------------------------------------------
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 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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 2358
Maximum index for augmentation-charges 4210 (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) : 0.2099096E+04 (-0.1159981E+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 = 22471.40022627
-Hartree energ DENC = -36653.66075034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80914294
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01215098
eigenvalues EBANDS = -528.55218242
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.09594031 eV
energy without entropy = 2099.08378933 energy(sigma->0) = 2099.09188998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2238210E+04 (-0.2148356E+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 = 22471.40022627
-Hartree energ DENC = -36653.66075034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80914294
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00720205
eigenvalues EBANDS = -2766.75673763
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.11356382 eV
energy without entropy = -139.12076587 energy(sigma->0) = -139.11596451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3249200E+03 (-0.3193192E+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 = 22471.40022627
-Hartree energ DENC = -36653.66075034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80914294
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03116604
eigenvalues EBANDS = -3091.63837098
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.03356527 eV
energy without entropy = -464.00239922 energy(sigma->0) = -464.02317659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1285293E+02 (-0.1280979E+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 = 22471.40022627
-Hartree energ DENC = -36653.66075034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80914294
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03162940
eigenvalues EBANDS = -3104.49083768
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.88649532 eV
energy without entropy = -476.85486592 energy(sigma->0) = -476.87595219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4526701E+00 (-0.4524420E+00)
number of electron 325.9999664 magnetization
augmentation part 12.3233586 magnetization
Broyden mixing:
rms(total) = 0.43273E+01 rms(broyden)= 0.43242E+01
rms(prec ) = 0.45289E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.40022627
-Hartree energ DENC = -36653.66075034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80914294
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03166282
eigenvalues EBANDS = -3104.94347439
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.33916546 eV
energy without entropy = -477.30750263 energy(sigma->0) = -477.32861118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2413640E+02 (-0.1473815E+02)
number of electron 325.9999749 magnetization
augmentation part 7.8968380 magnetization
Broyden mixing:
rms(total) = 0.42366E+01 rms(broyden)= 0.42344E+01
rms(prec ) = 0.46470E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5197
0.5197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.40022627
-Hartree energ DENC = -37044.57280545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.91302103
PAW double counting = 19965.06087460 -19296.56877201
entropy T*S EENTRO = 0.01926422
eigenvalues EBANDS = -2710.33645067
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.20276780 eV
energy without entropy = -453.22203202 energy(sigma->0) = -453.20918921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.6192304E+00 (-0.8345965E+01)
number of electron 325.9999693 magnetization
augmentation part 9.6033525 magnetization
Broyden mixing:
rms(total) = 0.21947E+01 rms(broyden)= 0.21913E+01
rms(prec ) = 0.23300E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7554
1.1577 0.3532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.40022627
-Hartree energ DENC = -37078.55871201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.50756822
PAW double counting = 23433.59260479 -22763.22820665
entropy T*S EENTRO = -0.02363059
eigenvalues EBANDS = -2677.39372243
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.82199821 eV
energy without entropy = -453.79836761 energy(sigma->0) = -453.81412134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.6431588E+01 (-0.9930072E+00)
number of electron 325.9999698 magnetization
augmentation part 9.6335391 magnetization
Broyden mixing:
rms(total) = 0.13623E+01 rms(broyden)= 0.13622E+01
rms(prec ) = 0.14962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1123
0.3925 0.9537 1.9906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.40022627
-Hartree energ DENC = -37127.32642338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.32292659
PAW double counting = 29013.89523208 -28344.48974892
entropy T*S EENTRO = -0.01544776
eigenvalues EBANDS = -2626.05904963
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.39041056 eV
energy without entropy = -447.37496279 energy(sigma->0) = -447.38526130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3873418E+00 (-0.2048914E+01)
number of electron 325.9999749 magnetization
augmentation part 8.8354181 magnetization
Broyden mixing:
rms(total) = 0.11971E+01 rms(broyden)= 0.11866E+01
rms(prec ) = 0.12522E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8783
1.9702 0.9661 0.3842 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.40022627
-Hartree energ DENC = -37154.28226551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.60411777
PAW double counting = 34859.26550961 -34190.92234861
entropy T*S EENTRO = 0.02166636
eigenvalues EBANDS = -2603.97184886
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.00306876 eV
energy without entropy = -447.02473512 energy(sigma->0) = -447.01029088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.8398897E+00 (-0.3655744E+00)
number of electron 325.9999748 magnetization
augmentation part 8.8092064 magnetization
Broyden mixing:
rms(total) = 0.10746E+01 rms(broyden)= 0.10739E+01
rms(prec ) = 0.11289E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8419
1.9079 0.9672 0.3919 0.4711 0.4711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.40022627
-Hartree energ DENC = -37155.22889257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.59229252
PAW double counting = 34916.69954008 -34248.13225530
entropy T*S EENTRO = 0.02825593
eigenvalues EBANDS = -2602.40422014
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.16317901 eV
energy without entropy = -446.19143495 energy(sigma->0) = -446.17259766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.6030894E+00 (-0.3677483E-01)
number of electron 325.9999747 magnetization
augmentation part 8.8491713 magnetization
Broyden mixing:
rms(total) = 0.95283E+00 rms(broyden)= 0.95254E+00
rms(prec ) = 0.10101E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9463
1.6054 1.1838 1.1838 0.9185 0.3993 0.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.40022627
-Hartree energ DENC = -37153.96639170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.35687511
PAW double counting = 34533.40686607 -33864.50973569
entropy T*S EENTRO = 0.00809847
eigenvalues EBANDS = -2603.13790240
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56008966 eV
energy without entropy = -445.56818813 energy(sigma->0) = -445.56278915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.8400050E+00 (-0.3821948E+00)
number of electron 325.9999695 magnetization
augmentation part 9.6654649 magnetization
Broyden mixing:
rms(total) = 0.11221E+01 rms(broyden)= 0.11098E+01
rms(prec ) = 0.12363E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9507
2.2387 1.0082 1.0082 0.8248 0.8248 0.3750 0.3750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.40022627
-Hartree energ DENC = -37157.47615811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.48122090
PAW double counting = 33366.91291216 -32697.16827725
entropy T*S EENTRO = 0.01501340
eigenvalues EBANDS = -2598.76689626
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.72008469 eV
energy without entropy = -444.73509809 energy(sigma->0) = -444.72508916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1716475E+00 (-0.6693545E+00)
number of electron 325.9999744 magnetization
augmentation part 8.9428585 magnetization
Broyden mixing:
rms(total) = 0.58859E+00 rms(broyden)= 0.57210E+00
rms(prec ) = 0.62416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8846
2.3402 1.0281 1.0281 0.7038 0.7038 0.5403 0.3580 0.3742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.40022627
-Hartree energ DENC = -37159.21741143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09124288
PAW double counting = 34653.23888983 -33983.77646099
entropy T*S EENTRO = 0.00355320
eigenvalues EBANDS = -2598.17035118
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.54843722 eV
energy without entropy = -444.55199042 energy(sigma->0) = -444.54962162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.3616647E+00 (-0.2673022E-01)
number of electron 325.9999738 magnetization
augmentation part 9.0201298 magnetization
Broyden mixing:
rms(total) = 0.29169E+00 rms(broyden)= 0.29159E+00
rms(prec ) = 0.32096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9480
2.3580 1.2858 1.2858 1.0066 0.5771 0.5771 0.6957 0.3730 0.3730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.40022627
-Hartree energ DENC = -37163.03223232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04348272
PAW double counting = 34567.05453159 -33897.50145698
entropy T*S EENTRO = -0.02807143
eigenvalues EBANDS = -2594.00512658
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18677253 eV
energy without entropy = -444.15870109 energy(sigma->0) = -444.17741538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2242040E-01 (-0.6056567E-01)
number of electron 325.9999721 magnetization
augmentation part 9.2832610 magnetization
Broyden mixing:
rms(total) = 0.30506E+00 rms(broyden)= 0.29994E+00
rms(prec ) = 0.32755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0317
2.3986 1.6612 1.6612 0.9673 0.9673 0.8386 0.5359 0.5359 0.3755 0.3755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.40022627
-Hartree energ DENC = -37166.39403225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95770414
PAW double counting = 34587.85370184 -33918.21051616
entropy T*S EENTRO = -0.06592294
eigenvalues EBANDS = -2590.58738723
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16435213 eV
energy without entropy = -444.09842919 energy(sigma->0) = -444.14237781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1638292E-01 (-0.5468495E-02)
number of electron 325.9999734 magnetization
augmentation part 9.1003023 magnetization
Broyden mixing:
rms(total) = 0.15250E+00 rms(broyden)= 0.14908E+00
rms(prec ) = 0.16367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0448
2.5321 1.7466 1.7466 0.9734 0.9734 0.8626 0.8626 0.5219 0.5219 0.3757
0.3757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.40022627
-Hartree energ DENC = -37171.14521352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23422964
PAW double counting = 34844.94681200 -34175.39808312
entropy T*S EENTRO = -0.01782992
eigenvalues EBANDS = -2586.08275060
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18073504 eV
energy without entropy = -444.16290513 energy(sigma->0) = -444.17479174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.3007295E-02 (-0.1515987E-02)
number of electron 325.9999726 magnetization
augmentation part 9.2110923 magnetization
Broyden mixing:
rms(total) = 0.13459E+00 rms(broyden)= 0.13273E+00
rms(prec ) = 0.14755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0484
2.3221 2.3221 1.3192 1.3192 1.0767 1.0767 0.5428 0.5428 0.6534 0.6534
0.3762 0.3762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.40022627
-Hartree energ DENC = -37174.28171678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28973378
PAW double counting = 34878.90155256 -34209.33136859
entropy T*S EENTRO = -0.05504548
eigenvalues EBANDS = -2582.98298371
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17772775 eV
energy without entropy = -444.12268227 energy(sigma->0) = -444.15937926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1011552E-02 (-0.6358710E-03)
number of electron 325.9999726 magnetization
augmentation part 9.2140332 magnetization
Broyden mixing:
rms(total) = 0.13479E+00 rms(broyden)= 0.13473E+00
rms(prec ) = 0.14904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0484
2.3965 2.0196 1.3250 1.3250 1.2385 1.1244 0.9597 0.7094 0.7094 0.5346
0.5346 0.3760 0.3760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.40022627
-Hartree energ DENC = -37174.59590911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28227999
PAW double counting = 34846.41239477 -34176.82723610
entropy T*S EENTRO = -0.05457782
eigenvalues EBANDS = -2582.67779150
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17873930 eV
energy without entropy = -444.12416149 energy(sigma->0) = -444.16054670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.3095895E-02 (-0.8757912E-03)
number of electron 325.9999732 magnetization
augmentation part 9.1201383 magnetization
Broyden mixing:
rms(total) = 0.85818E-01 rms(broyden)= 0.83070E-01
rms(prec ) = 0.91643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0976
2.6307 2.6307 1.3326 1.3326 1.3275 1.0818 1.0818 0.7869 0.6718 0.6718
0.5330 0.5330 0.3760 0.3760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.40022627
-Hartree energ DENC = -37175.22994108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36873782
PAW double counting = 34909.31844620 -34239.76867919
entropy T*S EENTRO = -0.02120047
eigenvalues EBANDS = -2582.12510715
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17564341 eV
energy without entropy = -444.15444293 energy(sigma->0) = -444.16857658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3010048E-02 (-0.2568689E-03)
number of electron 325.9999730 magnetization
augmentation part 9.1460500 magnetization
Broyden mixing:
rms(total) = 0.19399E-01 rms(broyden)= 0.19232E-01
rms(prec ) = 0.21227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1000
2.8346 2.1989 1.5973 1.5973 1.2009 1.2009 0.9173 0.8790 0.8790 0.6892
0.6892 0.5322 0.5322 0.3760 0.3760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.40022627
-Hartree energ DENC = -37176.31379276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37595909
PAW double counting = 34904.07136112 -34234.52239595
entropy T*S EENTRO = -0.03188480
eigenvalues EBANDS = -2581.04000063
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17865345 eV
energy without entropy = -444.14676865 energy(sigma->0) = -444.16802519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1709220E-02 (-0.7196446E-04)
number of electron 325.9999730 magnetization
augmentation part 9.1543285 magnetization
Broyden mixing:
rms(total) = 0.53643E-02 rms(broyden)= 0.47477E-02
rms(prec ) = 0.58995E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0924
2.8279 2.4284 1.5363 1.5363 1.2757 1.2757 0.8952 0.8952 0.8245 0.8245
0.6703 0.6703 0.3760 0.3760 0.5329 0.5329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.40022627
-Hartree energ DENC = -37176.69986041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37900453
PAW double counting = 34904.85227039 -34235.30345166
entropy T*S EENTRO = -0.03525660
eigenvalues EBANDS = -2580.65516940
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18036267 eV
energy without entropy = -444.14510607 energy(sigma->0) = -444.16861047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1548691E-02 (-0.1745274E-04)
number of electron 325.9999730 magnetization
augmentation part 9.1562861 magnetization
Broyden mixing:
rms(total) = 0.53480E-02 rms(broyden)= 0.52885E-02
rms(prec ) = 0.63765E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
3.1433 2.3275 2.3275 1.5101 1.5101 1.1644 1.1644 0.9191 0.9191 0.8445
0.8445 0.6765 0.6765 0.3760 0.3760 0.5326 0.5326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.40022627
-Hartree energ DENC = -37177.07410952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37724017
PAW double counting = 34902.95394509 -34233.40878952
entropy T*S EENTRO = -0.03564038
eigenvalues EBANDS = -2580.27665768
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18191137 eV
energy without entropy = -444.14627099 energy(sigma->0) = -444.17003124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1750565E-02 (-0.3392892E-04)
number of electron 325.9999729 magnetization
augmentation part 9.1603890 magnetization
Broyden mixing:
rms(total) = 0.14529E-01 rms(broyden)= 0.14481E-01
rms(prec ) = 0.16143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2106
3.4253 3.0273 2.4985 1.4231 1.4231 1.1725 1.1725 0.9658 0.9658 0.8588
0.8588 0.8430 0.6698 0.6698 0.3760 0.3760 0.5327 0.5327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.40022627
-Hartree energ DENC = -37177.98474592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38889561
PAW double counting = 34902.42528285 -34232.88609792
entropy T*S EENTRO = -0.03712519
eigenvalues EBANDS = -2579.37197183
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18366193 eV
energy without entropy = -444.14653674 energy(sigma->0) = -444.17128687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.4641858E-03 (-0.1179581E-04)
number of electron 325.9999730 magnetization
augmentation part 9.1536672 magnetization
Broyden mixing:
rms(total) = 0.34884E-02 rms(broyden)= 0.31428E-02
rms(prec ) = 0.34285E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2416
4.4081 2.6997 2.4381 1.4725 1.4725 1.0667 1.0667 1.1562 1.1562 0.9231
0.9231 0.8260 0.8260 0.6691 0.6691 0.3760 0.3760 0.5327 0.5327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.40022627
-Hartree energ DENC = -37178.34885374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39446392
PAW double counting = 34902.34258218 -34232.80572443
entropy T*S EENTRO = -0.03433496
eigenvalues EBANDS = -2579.01435956
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18412612 eV
energy without entropy = -444.14979116 energy(sigma->0) = -444.17268113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.3914041E-03 (-0.5492738E-05)
number of electron 325.9999730 magnetization
augmentation part 9.1520387 magnetization
Broyden mixing:
rms(total) = 0.54448E-02 rms(broyden)= 0.54068E-02
rms(prec ) = 0.59382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2835
4.8623 2.8270 2.3394 1.4366 1.4366 1.4344 1.1350 1.1350 1.2576 1.2576
0.8613 0.8613 0.8360 0.8360 0.3760 0.3760 0.5327 0.5327 0.6687 0.6687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.40022627
-Hartree energ DENC = -37178.54351435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39751857
PAW double counting = 34905.84210747 -34236.30485038
entropy T*S EENTRO = -0.03383160
eigenvalues EBANDS = -2578.82404771
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18451752 eV
energy without entropy = -444.15068592 energy(sigma->0) = -444.17324032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1552388E-03 (-0.4343385E-05)
number of electron 325.9999730 magnetization
augmentation part 9.1511921 magnetization
Broyden mixing:
rms(total) = 0.68461E-02 rms(broyden)= 0.68396E-02
rms(prec ) = 0.75367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3356
5.6660 3.0291 2.3177 2.3177 1.3815 1.3815 1.0938 1.0938 1.1776 1.1776
0.5327 0.5327 0.3760 0.3760 0.9106 0.9106 0.6705 0.6705 0.8139 0.8139
0.8038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.40022627
-Hartree energ DENC = -37178.60909671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39541923
PAW double counting = 34906.62257201 -34237.08349009
entropy T*S EENTRO = -0.03356465
eigenvalues EBANDS = -2578.75861303
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18467276 eV
energy without entropy = -444.15110811 energy(sigma->0) = -444.17348454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.3572647E-04 (-0.9924317E-06)
number of electron 325.9999730 magnetization
augmentation part 9.1528884 magnetization
Broyden mixing:
rms(total) = 0.29182E-02 rms(broyden)= 0.28993E-02
rms(prec ) = 0.32071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3766
6.5385 2.8399 2.3958 2.3958 1.3931 1.3931 1.1087 1.1087 1.3125 1.3125
1.0032 1.0032 0.3760 0.3760 0.5327 0.5327 0.8398 0.8398 0.8223 0.8223
0.6696 0.6696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.40022627
-Hartree energ DENC = -37178.65763671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39362885
PAW double counting = 34905.12014410 -34235.57939386
entropy T*S EENTRO = -0.03422249
eigenvalues EBANDS = -2578.70932884
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18470849 eV
energy without entropy = -444.15048599 energy(sigma->0) = -444.17330099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.5496607E-04 (-0.4894148E-06)
number of electron 325.9999730 magnetization
augmentation part 9.1536743 magnetization
Broyden mixing:
rms(total) = 0.11141E-02 rms(broyden)= 0.10865E-02
rms(prec ) = 0.12096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3790
6.7556 2.7414 2.5898 2.5898 1.4748 1.4748 1.1192 1.1192 1.2601 1.2601
0.5327 0.5327 0.3760 0.3760 1.0254 1.0254 0.6696 0.6696 0.8803 0.8803
0.7920 0.7920 0.7800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.40022627
-Hartree energ DENC = -37178.69120674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39308554
PAW double counting = 34904.70719632 -34235.16585297
entropy T*S EENTRO = -0.03451022
eigenvalues EBANDS = -2578.67557586
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18476345 eV
energy without entropy = -444.15025323 energy(sigma->0) = -444.17326005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2958257E-04 (-0.3116707E-06)
number of electron 325.9999730 magnetization
augmentation part 9.1547620 magnetization
Broyden mixing:
rms(total) = 0.13400E-02 rms(broyden)= 0.13073E-02
rms(prec ) = 0.14472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4020
7.0895 2.7495 2.7495 2.3536 1.7062 1.5312 1.5312 1.1395 1.1395 1.1806
1.1806 0.5327 0.5327 0.3760 0.3760 0.6696 0.6696 0.9470 0.9470 0.9453
0.8485 0.8485 0.8020 0.8020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.40022627
-Hartree energ DENC = -37178.70446243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39218587
PAW double counting = 34904.05364255 -34234.51197706
entropy T*S EENTRO = -0.03490881
eigenvalues EBANDS = -2578.66137363
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18479303 eV
energy without entropy = -444.14988423 energy(sigma->0) = -444.17315676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1788439E-04 (-0.1110273E-06)
number of electron 325.9999730 magnetization
augmentation part 9.1544864 magnetization
Broyden mixing:
rms(total) = 0.59814E-03 rms(broyden)= 0.59777E-03
rms(prec ) = 0.66171E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4208
7.3110 2.7922 2.6325 2.6325 2.0605 1.4639 1.4639 1.3499 1.3499 1.1402
1.1402 0.5327 0.5327 0.3760 0.3760 0.9950 0.9950 0.6696 0.6696 0.8635
0.8635 0.8767 0.8767 0.7775 0.7775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.40022627
-Hartree energ DENC = -37178.71503252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39221102
PAW double counting = 34904.16729637 -34234.62575818
entropy T*S EENTRO = -0.03477942
eigenvalues EBANDS = -2578.65084867
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18481092 eV
energy without entropy = -444.15003150 energy(sigma->0) = -444.17321778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1708535E-04 (-0.8149940E-07)
number of electron 325.9999730 magnetization
augmentation part 9.1544254 magnetization
Broyden mixing:
rms(total) = 0.43584E-03 rms(broyden)= 0.43526E-03
rms(prec ) = 0.48078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4357
7.4608 3.1147 3.1147 2.4249 1.6047 1.3826 1.3826 1.2457 1.2457 1.1523
1.1523 1.3808 1.3808 0.5327 0.5327 0.3760 0.3760 0.6696 0.6696 0.9312
0.9312 0.9110 0.9110 0.8306 0.8306 0.7838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.40022627
-Hartree energ DENC = -37178.72971406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39227399
PAW double counting = 34904.08052647 -34234.53911093
entropy T*S EENTRO = -0.03475053
eigenvalues EBANDS = -2578.63615341
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18482800 eV
energy without entropy = -444.15007747 energy(sigma->0) = -444.17324449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.7820090E-05 (-0.3934735E-07)
number of electron 325.9999730 magnetization
augmentation part 9.1544254 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.40022627
-Hartree energ DENC = -37178.73664131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39222164
PAW double counting = 34904.01424865 -34234.47270167
entropy T*S EENTRO = -0.03472930
eigenvalues EBANDS = -2578.62933430
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18483582 eV
energy without entropy = -444.15010652 energy(sigma->0) = -444.17325939
--------------------------------------------------------------------------------------------------------
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 -89.7289 2 -89.7572 3 -89.7273 4 -89.7272 5 -89.8518
6 -89.8673 7 -89.5900 8 -90.0705 9 -89.5881 10 -90.0647
11 -90.3314 12 -89.6955 13 -89.7319 14 -89.7064 15 -89.7841
16 -89.8469 17 -89.8391 18 -89.7036 19 -90.0616 20 -89.7188
21 -90.0729 22 -89.7249 23 -89.7689 24 -89.7279 25 -89.7296
26 -89.9609 27 -89.8569 28 -89.5612 29 -90.0754 30 -89.5914
31 -90.0629 32 -89.7012 33 -89.7311 34 -89.7019 35 -89.7737
36 -89.7840 37 -89.9265 38 -89.7259 39 -90.0606 40 -89.7308
41 -90.0704 42 -90.2040 43 -76.4922 44 -76.6719 45 -76.8580
46 -76.8598 47 -76.6057 48 -76.4606 49 -76.8594 50 -76.8603
51 -76.3709 52 -76.6408 53 -76.8509 54 -76.8572 55 -76.6477
56 -76.4573 57 -76.8598 58 -76.8540 59 -39.8680 60 -40.1624
61 -40.1953 62 -39.8311 63 -40.2927 64 -40.1927 65 -40.1657
66 -40.1561 67 -39.8116 68 -40.1701 69 -40.1928 70 -39.8205
71 -40.1945 72 -40.1615 73 -37.6112 74 -67.9081 75 -80.5605
76 -80.3384 77 -80.3513 78 -80.8911 79 -79.3580 80 -78.8409
E-fermi : -0.7597 XC(G=0): -5.5514 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1400 2.00000
2 -24.9216 2.00000
3 -24.4077 2.00000
4 -24.3413 2.00000
5 -22.9958 2.00000
6 -21.5971 2.00000
7 -21.5540 2.00000
8 -21.4587 2.00000
9 -21.0664 2.00000
10 -21.0656 2.00000
11 -21.0621 2.00000
12 -21.0597 2.00000
13 -20.8861 2.00000
14 -20.8574 2.00000
15 -20.7768 2.00000
16 -20.7104 2.00000
17 -20.6425 2.00000
18 -20.6260 2.00000
19 -20.5805 2.00000
20 -20.5648 2.00000
21 -20.4898 2.00000
22 -20.3077 2.00000
23 -15.9551 2.00000
24 -12.2316 2.00000
25 -11.5582 2.00000
26 -11.2358 2.00000
27 -11.1559 2.00000
28 -10.8200 2.00000
29 -10.8106 2.00000
30 -10.6053 2.00000
31 -10.4932 2.00000
32 -10.3123 2.00000
33 -10.2830 2.00000
34 -10.1903 2.00000
35 -10.1752 2.00000
36 -10.0879 2.00000
37 -10.0660 2.00000
38 -9.9566 2.00000
39 -9.9307 2.00000
40 -9.9109 2.00000
41 -9.5914 2.00000
42 -9.5505 2.00000
43 -9.5134 2.00000
44 -9.5007 2.00000
45 -9.3715 2.00000
46 -9.2381 2.00000
47 -9.1623 2.00000
48 -9.0424 2.00000
49 -8.9514 2.00000
50 -8.7583 2.00000
51 -8.7190 2.00000
52 -8.5827 2.00000
53 -8.5465 2.00000
54 -8.3457 2.00000
55 -8.2110 2.00000
56 -8.0138 2.00000
57 -7.9426 2.00000
58 -7.8323 2.00000
59 -7.6853 2.00000
60 -7.6648 2.00000
61 -7.5593 2.00000
62 -7.5166 2.00000
63 -7.4493 2.00000
64 -7.4264 2.00000
65 -7.0217 2.00000
66 -6.9495 2.00000
67 -6.9255 2.00000
68 -6.8784 2.00000
69 -6.8400 2.00000
70 -6.7864 2.00000
71 -6.7640 2.00000
72 -6.7168 2.00000
73 -6.6604 2.00000
74 -6.6483 2.00000
75 -6.5831 2.00000
76 -6.5252 2.00000
77 -6.3942 2.00000
78 -6.2578 2.00000
79 -6.1785 2.00000
80 -6.1200 2.00000
81 -5.8902 2.00000
82 -5.7417 2.00000
83 -5.6827 2.00000
84 -5.6261 2.00000
85 -5.6056 2.00000
86 -5.5845 2.00000
87 -5.5119 2.00000
88 -5.5093 2.00000
89 -5.4437 2.00000
90 -5.3947 2.00000
91 -5.3597 2.00000
92 -5.2420 2.00000
93 -5.2222 2.00000
94 -5.0689 2.00000
95 -5.0078 2.00000
96 -4.9374 2.00000
97 -4.8870 2.00000
98 -4.8813 2.00000
99 -4.8694 2.00000
100 -4.7995 2.00000
101 -4.7347 2.00000
102 -4.6583 2.00000
103 -4.6357 2.00000
104 -4.5870 2.00000
105 -4.5763 2.00000
106 -4.5715 2.00000
107 -4.5179 2.00000
108 -4.5112 2.00000
109 -4.4484 2.00000
110 -4.4220 2.00000
111 -4.3916 2.00000
112 -4.3654 2.00000
113 -4.3160 2.00000
114 -4.2978 2.00000
115 -4.2784 2.00000
116 -4.2547 2.00000
117 -4.1164 2.00000
118 -4.0776 2.00000
119 -3.9948 2.00000
120 -3.9876 2.00000
121 -3.9485 2.00000
122 -3.9461 2.00000
123 -3.8825 2.00000
124 -3.6416 2.00000
125 -3.6098 2.00000
126 -3.5947 2.00000
127 -3.5750 2.00000
128 -3.4887 2.00000
129 -3.4593 2.00000
130 -3.4195 2.00000
131 -3.3810 2.00000
132 -3.3566 2.00000
133 -3.3365 2.00000
134 -3.3255 2.00000
135 -3.1096 2.00000
136 -3.0559 2.00000
137 -3.0205 2.00000
138 -2.5321 2.00000
139 -2.5091 2.00000
140 -2.4307 2.00000
141 -2.3324 2.00000
142 -2.2935 2.00000
143 -2.2048 2.00000
144 -2.2005 2.00000
145 -2.1906 2.00000
146 -2.1624 2.00000
147 -2.1254 2.00000
148 -2.1169 2.00000
149 -2.0994 2.00000
150 -2.0470 2.00000
151 -1.9956 2.00000
152 -1.9423 2.00000
153 -1.9171 2.00000
154 -1.8386 2.00000
155 -1.8188 2.00000
156 -1.6937 2.00000
157 -1.6470 2.00000
158 -1.5888 2.00000
159 -1.5232 2.00000
160 -1.3277 2.00044
161 -1.0829 2.04469
162 -0.8533 1.70410
163 -0.7111 0.60141
164 -0.5269 -0.06970
165 0.4378 -0.00000
166 0.7507 -0.00000
167 0.7570 -0.00000
168 0.8281 -0.00000
169 0.8313 -0.00000
170 0.8367 -0.00000
171 1.0069 -0.00000
172 1.0328 -0.00000
173 1.0678 -0.00000
174 1.1201 -0.00000
175 1.1776 -0.00000
176 1.3258 -0.00000
177 1.3434 -0.00000
178 1.4911 -0.00000
179 1.6709 -0.00000
180 1.7023 -0.00000
181 1.8140 -0.00000
182 1.8189 -0.00000
183 2.1865 -0.00000
184 2.1956 -0.00000
185 2.2700 -0.00000
186 2.3439 -0.00000
187 2.3574 -0.00000
188 2.3992 -0.00000
189 2.5158 -0.00000
190 2.5655 -0.00000
191 2.5872 -0.00000
192 2.6163 -0.00000
193 2.6378 -0.00000
194 2.6747 -0.00000
195 2.6876 -0.00000
196 2.9288 -0.00000
197 2.9360 -0.00000
198 3.0007 -0.00000
199 3.0973 -0.00000
200 3.2666 -0.00000
201 3.2957 -0.00000
202 3.3072 -0.00000
203 3.3148 -0.00000
204 3.3277 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1389 2.00000
2 -24.9216 2.00000
3 -24.4070 2.00000
4 -24.3407 2.00000
5 -22.9954 2.00000
6 -21.4401 2.00000
7 -21.4380 2.00000
8 -21.4071 2.00000
9 -21.4051 2.00000
10 -21.2943 2.00000
11 -21.2764 2.00000
12 -20.7723 2.00000
13 -20.7468 2.00000
14 -20.7447 2.00000
15 -20.7094 2.00000
16 -20.7068 2.00000
17 -20.7038 2.00000
18 -20.6525 2.00000
19 -20.5781 2.00000
20 -20.5015 2.00000
21 -20.4763 2.00000
22 -20.4450 2.00000
23 -15.9545 2.00000
24 -11.7061 2.00000
25 -11.6958 2.00000
26 -11.0933 2.00000
27 -11.0630 2.00000
28 -10.8584 2.00000
29 -10.8122 2.00000
30 -10.6993 2.00000
31 -10.6865 2.00000
32 -10.6187 2.00000
33 -10.5026 2.00000
34 -10.4372 2.00000
35 -10.3870 2.00000
36 -10.2228 2.00000
37 -10.1770 2.00000
38 -10.1592 2.00000
39 -10.1169 2.00000
40 -9.6250 2.00000
41 -9.6005 2.00000
42 -9.5534 2.00000
43 -9.4751 2.00000
44 -9.4374 2.00000
45 -9.3426 2.00000
46 -9.2773 2.00000
47 -9.2740 2.00000
48 -9.2250 2.00000
49 -9.1851 2.00000
50 -8.5837 2.00000
51 -8.5450 2.00000
52 -8.5251 2.00000
53 -8.3308 2.00000
54 -8.3235 2.00000
55 -8.2496 2.00000
56 -8.1558 2.00000
57 -7.9355 2.00000
58 -7.8243 2.00000
59 -7.6551 2.00000
60 -7.4254 2.00000
61 -7.4157 2.00000
62 -7.3531 2.00000
63 -7.3399 2.00000
64 -7.2228 2.00000
65 -7.2157 2.00000
66 -6.9579 2.00000
67 -6.8714 2.00000
68 -6.7684 2.00000
69 -6.7394 2.00000
70 -6.6553 2.00000
71 -6.5740 2.00000
72 -6.5137 2.00000
73 -6.4923 2.00000
74 -6.3932 2.00000
75 -6.2457 2.00000
76 -5.9747 2.00000
77 -5.9033 2.00000
78 -5.8639 2.00000
79 -5.8277 2.00000
80 -5.7745 2.00000
81 -5.7386 2.00000
82 -5.6992 2.00000
83 -5.6281 2.00000
84 -5.5462 2.00000
85 -5.5217 2.00000
86 -5.4519 2.00000
87 -5.4014 2.00000
88 -5.3664 2.00000
89 -5.3377 2.00000
90 -5.3142 2.00000
91 -5.2694 2.00000
92 -5.2570 2.00000
93 -5.2170 2.00000
94 -5.1623 2.00000
95 -5.1075 2.00000
96 -5.0690 2.00000
97 -5.0263 2.00000
98 -4.8863 2.00000
99 -4.8684 2.00000
100 -4.8507 2.00000
101 -4.8298 2.00000
102 -4.7848 2.00000
103 -4.7767 2.00000
104 -4.7556 2.00000
105 -4.6858 2.00000
106 -4.6492 2.00000
107 -4.5723 2.00000
108 -4.5500 2.00000
109 -4.5090 2.00000
110 -4.4344 2.00000
111 -4.4220 2.00000
112 -4.3933 2.00000
113 -4.3504 2.00000
114 -4.3305 2.00000
115 -4.2205 2.00000
116 -4.2087 2.00000
117 -4.1797 2.00000
118 -4.1443 2.00000
119 -4.0909 2.00000
120 -4.0656 2.00000
121 -3.9545 2.00000
122 -3.9401 2.00000
123 -3.8466 2.00000
124 -3.8182 2.00000
125 -3.7798 2.00000
126 -3.7299 2.00000
127 -3.7117 2.00000
128 -3.6882 2.00000
129 -3.5613 2.00000
130 -3.5176 2.00000
131 -3.4632 2.00000
132 -3.3410 2.00000
133 -3.3095 2.00000
134 -3.2403 2.00000
135 -3.2120 2.00000
136 -3.1482 2.00000
137 -3.1342 2.00000
138 -3.0696 2.00000
139 -2.9743 2.00000
140 -2.9544 2.00000
141 -2.9410 2.00000
142 -2.9014 2.00000
143 -2.7778 2.00000
144 -2.7472 2.00000
145 -2.5764 2.00000
146 -2.4996 2.00000
147 -2.2913 2.00000
148 -2.2122 2.00000
149 -2.2088 2.00000
150 -2.0932 2.00000
151 -2.0899 2.00000
152 -2.0431 2.00000
153 -2.0293 2.00000
154 -1.9202 2.00000
155 -1.9169 2.00000
156 -1.9146 2.00000
157 -1.8032 2.00000
158 -1.7982 2.00000
159 -1.7399 2.00000
160 -1.7261 2.00000
161 -1.6311 2.00000
162 -1.5790 2.00000
163 -1.5370 2.00000
164 -0.7100 0.59316
165 0.4958 -0.00000
166 0.5020 -0.00000
167 0.9679 -0.00000
168 0.9706 -0.00000
169 1.6547 -0.00000
170 1.6874 -0.00000
171 1.7351 -0.00000
172 1.7413 -0.00000
173 1.7573 -0.00000
174 1.7737 -0.00000
175 1.9114 -0.00000
176 1.9190 -0.00000
177 2.1080 -0.00000
178 2.1222 -0.00000
179 2.3196 -0.00000
180 2.3242 -0.00000
181 2.3803 -0.00000
182 2.3966 -0.00000
183 2.4875 -0.00000
184 2.4959 -0.00000
185 2.5042 -0.00000
186 2.5190 -0.00000
187 2.5366 -0.00000
188 2.5422 -0.00000
189 2.7219 -0.00000
190 2.7259 -0.00000
191 2.7558 -0.00000
192 2.7679 -0.00000
193 2.9306 -0.00000
194 2.9547 -0.00000
195 3.4517 -0.00000
196 3.4619 -0.00000
197 3.5403 -0.00000
198 3.5533 -0.00000
199 3.6120 -0.00000
200 3.6214 -0.00000
201 3.6388 -0.00000
202 3.6446 -0.00000
203 3.7428 -0.00000
204 3.7558 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1394 2.00000
2 -24.9211 2.00000
3 -24.4074 2.00000
4 -24.3409 2.00000
5 -22.9954 2.00000
6 -21.5802 2.00000
7 -21.5718 2.00000
8 -21.4583 2.00000
9 -21.0660 2.00000
10 -21.0652 2.00000
11 -21.0624 2.00000
12 -21.0599 2.00000
13 -20.8860 2.00000
14 -20.8573 2.00000
15 -20.7793 2.00000
16 -20.7098 2.00000
17 -20.6412 2.00000
18 -20.6042 2.00000
19 -20.5849 2.00000
20 -20.5820 2.00000
21 -20.4833 2.00000
22 -20.3108 2.00000
23 -15.9551 2.00000
24 -11.9825 2.00000
25 -11.9514 2.00000
26 -11.3457 2.00000
27 -11.3094 2.00000
28 -10.7100 2.00000
29 -10.6548 2.00000
30 -10.3291 2.00000
31 -10.2459 2.00000
32 -10.2125 2.00000
33 -10.2092 2.00000
34 -10.1373 2.00000
35 -10.0705 2.00000
36 -10.0435 2.00000
37 -10.0277 2.00000
38 -10.0020 2.00000
39 -9.9610 2.00000
40 -9.9410 2.00000
41 -9.9197 2.00000
42 -9.6107 2.00000
43 -9.5733 2.00000
44 -9.5338 2.00000
45 -9.5232 2.00000
46 -9.2358 2.00000
47 -9.2099 2.00000
48 -9.1682 2.00000
49 -9.1128 2.00000
50 -8.7266 2.00000
51 -8.6670 2.00000
52 -8.6504 2.00000
53 -8.6217 2.00000
54 -8.2191 2.00000
55 -8.1569 2.00000
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soft charge-density along one line, 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 28405.21412-33860.69868 27926.81923 141.72345 -131.32918 -90.27701
Hartree 32843.96455-27577.60009 31912.29970 117.58231 -133.98183 -63.90460
E(xc) -1327.88280 -1329.33333 -1327.38129 0.15491 -0.01925 -0.14762
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Kinetic 4561.90266 4554.16022 4503.90435 15.55563 -9.51785 10.00748
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2541676 -16.8655270 -19.4480058 0.0645005 -1.5599565 -1.0921183
in kB -3.2406428 -12.8474365 -14.8146583 0.0491337 -1.1883081 -0.8319289
external PRESSURE = -10.3009125 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.262E+02 0.622E+03 -.501E+02 -.500E+02 -.643E+03 0.566E+02 0.239E+02 0.209E+02 -.653E+01 -.365E-04 0.166E-02 -.249E-03
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0.263E+02 0.622E+03 0.506E+02 -.502E+02 -.643E+03 -.570E+02 0.239E+02 0.209E+02 0.644E+01 -.260E-04 0.133E-02 -.296E-03
0.259E+02 0.618E+03 -.505E+02 -.496E+02 -.638E+03 0.565E+02 0.237E+02 0.205E+02 -.594E+01 -.327E-04 0.168E-02 0.511E-03
0.429E+02 -.313E+03 0.458E+02 -.699E+02 0.313E+03 -.238E+02 0.270E+02 -.457E-01 -.220E+02 0.378E-04 -.339E-02 -.219E-03
-.468E+02 -.444E+03 -.244E+02 0.689E+02 0.466E+03 0.304E+02 -.222E+02 -.214E+02 -.601E+01 0.793E-04 -.326E-02 0.339E-03
0.259E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.623E+01 -.424E-04 0.198E-02 0.191E-04
0.262E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.565E+02 0.238E+02 0.209E+02 -.650E+01 -.369E-04 0.165E-02 -.239E-03
-.456E+02 -.448E+03 0.568E+01 0.681E+02 0.469E+03 -.120E+02 -.224E+02 -.206E+02 0.636E+01 0.384E-04 -.317E-02 -.493E-03
-.736E+01 -.200E+03 -.106E+02 0.675E+01 0.196E+03 -.712E+01 0.566E+00 0.467E+01 0.177E+02 0.369E-04 -.338E-02 0.331E-03
0.262E+02 0.622E+03 0.507E+02 -.500E+02 -.643E+03 -.572E+02 0.238E+02 0.209E+02 0.644E+01 -.441E-04 0.134E-02 -.297E-03
0.261E+02 0.618E+03 -.507E+02 -.497E+02 -.639E+03 0.567E+02 0.237E+02 0.207E+02 -.602E+01 -.108E-04 0.168E-02 0.512E-03
0.399E+02 -.850E+02 0.312E+02 -.450E+02 0.859E+02 -.357E+02 0.509E+01 -.868E+00 0.450E+01 0.341E-04 -.515E-03 0.364E-04
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.527E+01 0.819E+00 -.466E+01 -.221E-04 0.301E-03 0.243E-04
-.417E+02 0.109E+03 0.311E+02 0.470E+02 -.110E+03 -.358E+02 -.530E+01 0.859E+00 0.470E+01 -.890E-05 0.239E-03 -.460E-04
0.422E+02 -.858E+02 -.292E+02 -.473E+02 0.870E+02 0.337E+02 0.516E+01 -.111E+01 -.445E+01 0.193E-04 -.506E-03 -.292E-04
0.514E+02 -.114E+03 -.563E+01 -.574E+02 0.119E+03 0.383E+01 0.607E+01 -.510E+01 0.184E+01 0.340E-05 -.537E-03 0.365E-04
-.416E+02 0.109E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.530E+01 0.855E+00 -.470E+01 -.912E-05 0.223E-03 -.605E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.350E+02 -.528E+01 0.852E+00 0.465E+01 -.120E-04 0.285E-03 0.750E-04
-.325E+02 -.117E+03 0.246E+02 0.378E+02 0.123E+03 -.250E+02 -.537E+01 -.591E+01 0.342E+00 0.212E-04 -.563E-03 -.102E-04
0.377E+02 -.822E+02 0.293E+02 -.429E+02 0.831E+02 -.337E+02 0.515E+01 -.903E+00 0.442E+01 0.192E-04 -.504E-03 0.168E-04
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.831E+00 -.467E+01 0.197E-05 0.298E-03 0.412E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.858E+00 0.470E+01 -.126E-04 0.238E-03 -.438E-04
0.348E+02 -.855E+02 -.335E+02 -.399E+02 0.865E+02 0.379E+02 0.506E+01 -.102E+01 -.445E+01 0.168E-04 -.505E-03 -.511E-04
-.417E+02 0.109E+03 -.311E+02 0.470E+02 -.110E+03 0.358E+02 -.530E+01 0.849E+00 -.470E+01 -.525E-06 0.221E-03 -.544E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.109E+03 -.351E+02 -.527E+01 0.832E+00 0.465E+01 0.633E-05 0.282E-03 0.589E-04
0.197E+02 -.127E+03 -.233E+02 -.200E+02 0.131E+03 0.235E+02 0.407E+00 -.514E+01 -.351E+00 -.281E-03 -.136E-02 0.414E-03
0.259E+02 -.474E+03 -.353E+02 -.268E+02 0.474E+03 0.362E+02 0.698E+00 -.480E+00 -.819E+00 -.438E-03 -.447E-02 0.731E-03
-.214E+03 -.755E+03 -.575E+02 0.255E+03 0.770E+03 0.500E+02 -.415E+02 -.143E+02 0.739E+01 0.600E-03 -.363E-02 0.695E-03
-.218E+02 -.754E+03 0.342E+03 0.292E+02 0.773E+03 -.386E+03 -.731E+01 -.186E+02 0.436E+02 -.778E-03 -.431E-02 -.760E-03
0.435E+02 -.787E+03 -.333E+03 -.522E+02 0.803E+03 0.377E+03 0.857E+01 -.170E+02 -.434E+02 0.205E-03 -.322E-02 0.782E-03
0.197E+03 -.743E+03 0.469E+02 -.236E+03 0.755E+03 -.405E+02 0.391E+02 -.122E+02 -.646E+01 -.341E-03 -.379E-02 0.217E-04
0.117E+03 -.844E+03 -.172E+03 -.121E+03 0.858E+03 0.178E+03 0.400E+01 -.139E+02 -.603E+01 -.341E-02 0.166E-02 0.562E-02
-.179E+03 -.737E+03 0.263E+03 0.185E+03 0.736E+03 -.272E+03 -.618E+01 0.623E+00 0.866E+01 0.410E-02 -.229E-02 -.568E-02
-----------------------------------------------------------------------------------------------
-.647E+02 0.151E+02 0.106E+02 0.284E-13 -.182E-11 -.568E-13 0.647E+02 -.151E+02 -.106E+02 -.323E-03 -.424E-01 0.231E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50118 7.77786 0.68277 0.003374 0.006524 0.008445
6.50511 9.75448 4.82048 -0.001615 0.017520 -0.007853
0.75371 7.77556 2.09095 0.002770 0.005609 0.000448
0.75591 9.70481 3.44437 0.000203 0.013251 0.019392
6.55737 13.70705 4.73221 0.012565 -0.061509 -0.044902
0.79533 13.61570 3.33532 -0.031491 -0.027044 0.003295
6.51250 11.61871 0.70158 0.010097 -0.007616 0.024131
6.47579 5.80858 4.79188 0.001263 -0.003149 -0.005955
0.76482 11.61294 2.09440 -0.017961 -0.013068 -0.027901
0.72741 5.78926 3.40203 0.002507 -0.002429 0.012720
2.54277 16.64689 5.73916 0.012891 -0.028484 -0.075877
6.50456 7.79256 6.11829 0.002133 -0.000879 0.010508
6.50678 9.71645 10.17767 0.009676 0.031906 -0.014867
0.75759 7.80530 7.51902 0.004403 0.011800 -0.002861
0.76293 9.78793 8.80366 -0.007261 0.000412 0.007399
6.51147 13.61554 10.27971 0.033930 -0.001721 0.005800
0.77510 13.72828 8.92221 -0.026894 -0.300952 0.178671
6.51498 11.75309 6.09632 0.000343 -0.011336 0.000823
6.47570 5.78789 10.21633 0.001269 -0.007331 -0.012907
0.75965 11.78850 7.51488 0.000037 -0.015495 -0.013982
0.72911 5.80946 8.83109 0.001407 0.006223 0.000628
2.66982 7.77751 0.68308 -0.004931 -0.004516 0.005704
2.67300 9.75967 4.81942 0.000212 -0.008796 -0.019526
4.58544 7.77695 2.09023 -0.003545 0.009983 0.003098
4.59049 9.70534 3.44468 0.000264 0.036096 0.008285
2.71750 13.67504 4.70036 -0.020000 0.148991 0.099427
4.64414 13.63702 3.34524 0.029649 -0.014170 0.022739
2.68479 11.60926 0.71835 0.006091 -0.041940 0.054897
2.64411 5.80360 4.79026 -0.001626 0.008474 -0.004148
4.60426 11.62453 2.10614 0.030392 -0.001959 -0.049747
4.56015 5.79228 3.40236 -0.001828 -0.009458 0.011907
2.67145 7.79194 6.11507 -0.000725 0.002498 0.005753
2.67825 9.71794 10.18260 -0.007308 0.002652 -0.016160
4.58715 7.79902 7.51638 -0.002973 -0.007208 -0.012714
4.59080 9.77381 8.80139 0.005855 -0.013829 0.018631
2.66986 13.59235 10.30857 0.050319 -0.025199 0.005587
4.57279 13.66508 8.93134 0.056384 0.026941 -0.027800
2.67538 11.75615 6.09940 -0.003577 -0.076330 0.028423
2.64457 5.78697 10.21707 -0.002195 -0.004968 -0.010727
4.59519 11.75947 7.50288 -0.004565 -0.019896 0.006710
4.56010 5.80685 8.83009 -0.003806 -0.002575 0.003058
4.57215 16.68914 8.05359 0.029791 -0.043297 0.065624
2.72980 15.02181 5.65440 -0.038488 -0.128042 -0.056745
0.85427 14.93476 2.29419 0.000829 0.015470 -0.004296
2.55985 4.50418 5.86430 0.004364 0.011892 -0.001420
0.64167 4.47959 2.34052 0.003744 0.001921 0.002218
2.77943 14.90921 0.50637 0.003284 0.031848 0.032422
0.99440 15.17120 8.16697 -0.235794 0.269698 -0.139906
2.55842 4.48076 0.44516 0.004383 0.000393 -0.001450
0.64420 4.52193 7.74307 0.005018 0.003560 0.004971
6.54088 15.03950 5.70549 0.005751 0.053480 0.040492
4.70659 14.94372 2.29272 0.012306 0.009669 0.008146
6.39006 4.51070 5.86730 0.003252 -0.001124 -0.001897
4.47559 4.48363 2.33995 0.002949 -0.004132 0.001252
6.60251 14.93179 0.48514 0.021332 0.036283 -0.003526
4.55963 15.05441 8.05595 -0.044630 -0.109502 0.028201
6.39090 4.48176 0.44428 0.001713 -0.001278 -0.000193
4.47487 4.51656 7.74562 0.005223 -0.000451 0.002848
0.09056 15.02725 1.63884 -0.013593 0.001368 0.002054
7.15082 4.42660 6.51906 0.001346 -0.000294 0.000823
1.40054 4.39073 1.68892 0.000626 -0.001120 -0.000674
2.01219 15.03481 1.14922 -0.014403 0.012404 0.017627
0.24153 15.76136 7.95506 0.059328 -0.025989 0.033642
7.14937 4.39331 1.09661 0.000444 -0.001634 0.001184
1.40624 4.43293 7.09327 -0.000598 -0.000050 0.000858
7.21892 15.74788 5.64009 -0.059884 -0.001444 -0.033297
3.93336 15.04044 1.64905 -0.013210 0.010604 -0.003190
3.31995 4.41854 6.51641 0.000640 0.003959 -0.000119
5.23396 4.39493 1.68777 0.001639 -0.002334 -0.001934
5.83909 15.04690 1.13792 -0.016691 -0.004009 -0.001269
3.31720 4.39318 1.09703 0.001721 -0.002196 0.002683
5.23621 4.43039 7.09466 0.001753 -0.000584 -0.000875
3.38356 18.39629 7.03900 0.093418 -0.553166 -0.123708
3.46581 17.31199 6.96562 -0.254867 0.083238 0.051123
6.10908 17.09559 7.80838 0.109676 -0.001399 -0.081137
2.77463 17.21319 4.26399 0.107507 0.018376 0.052194
4.29378 17.22444 9.53262 -0.038862 -0.021363 0.106766
0.95441 16.92448 5.95122 -0.002728 -0.040320 -0.036972
3.45542 19.84555 6.97943 0.198239 0.335091 -0.294965
4.42927 19.41348 5.57636 -0.082258 0.427455 0.133897
-----------------------------------------------------------------------------------
total drift: 0.023012 0.005149 -0.000913
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1848358242 eV
energy without entropy= -444.1501065240 energy(sigma->0) = -444.17325939
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.724 0.925 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.705 0.924 0.166 1.795
6 0.710 0.927 0.152 1.788
7 0.726 0.935 0.059 1.720
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 0.628 0.951 0.478 2.058
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.919 0.060 1.703
16 0.711 0.924 0.152 1.786
17 0.706 0.928 0.169 1.802
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.914 0.054 1.695
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.060 1.707
24 0.724 0.925 0.057 1.707
25 0.723 0.930 0.062 1.716
26 0.704 0.918 0.167 1.790
27 0.710 0.923 0.152 1.786
28 0.726 0.941 0.060 1.727
29 0.706 0.914 0.148 1.768
30 0.726 0.935 0.058 1.719
31 0.706 0.917 0.148 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.933 0.154 1.797
37 0.704 0.921 0.171 1.796
38 0.725 0.920 0.056 1.700
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.055 1.699
41 0.706 0.915 0.148 1.770
42 0.630 0.961 0.490 2.081
43 1.236 2.972 0.005 4.213
44 1.247 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.247 2.942 0.010 4.199
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.944 0.010 4.198
52 1.247 2.936 0.009 4.193
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 2.977 0.005 4.218
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.147 0.006 0.000 0.153
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 0.136 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 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.131 0.004 0.000 0.136
74 0.963 2.259 0.007 3.229
75 1.472 3.755 0.005 5.232
76 1.474 3.750 0.006 5.230
77 1.474 3.752 0.006 5.231
78 1.471 3.756 0.005 5.232
79 1.499 3.577 0.003 5.079
80 1.503 3.548 0.002 5.053
--------------------------------------------------
tot 61.82 110.39 5.02 177.23
total amount of memory used by VASP MPI-rank0 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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): 778.175
User time (sec): 776.251
System time (sec): 1.924
Elapsed time (sec): 778.286
Maximum memory used (kb): 1601744.
Average memory used (kb): N/A
Minor page faults: 191805
Major page faults: 0
Voluntary context switches: 8199