iterations/neb0_image04_iter33_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 15:36:44
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- 25 2.35 12 2.35 4 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 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.855 0.541 0.437- 51 1.65 6 2.37 27 2.37 18 2.38
6 0.104 0.537 0.307- 44 1.68 9 2.36 5 2.37 26 2.37
7 0.849 0.458 0.065- 13 2.34 30 2.36 9 2.36 16 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.334 0.659 0.526- 76 1.57 78 1.62 43 1.64 74 1.65
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 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.68 17 2.36 7 2.37 37 2.38
17 0.100 0.542 0.823- 48 1.65 36 2.36 16 2.36 20 2.39
18 0.850 0.464 0.562- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.39 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 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 0.444- 25 2.36 32 2.36 4 2.36 38 2.38
24 0.598 0.307 0.193- 25 2.35 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.35 24 2.35 23 2.36
26 0.355 0.541 0.436- 43 1.62 27 2.37 6 2.37 38 2.39
27 0.606 0.538 0.309- 52 1.67 30 2.37 5 2.37 26 2.37
28 0.350 0.458 0.066- 33 2.34 36 2.35 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 0.195- 25 2.34 7 2.36 27 2.37 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.35 17 2.36 37 2.36
37 0.596 0.541 0.822- 56 1.63 36 2.36 16 2.38 40 2.39
38 0.350 0.464 0.563- 23 2.38 40 2.38 20 2.39 26 2.39
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39
42 0.601 0.661 0.740- 77 1.59 75 1.60 56 1.65 74 1.66
43 0.358 0.594 0.518- 26 1.62 11 1.64
44 0.112 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 1.65
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 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.67
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 0.589 0.045- 70 1.01 16 1.68
56 0.594 0.596 0.744- 37 1.63 42 1.65
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 0.594 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 0.262 0.594 0.106- 47 1.01
63 0.033 0.623 0.732- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.943 0.622 0.521- 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 0.173 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 0.438 0.744 0.653- 79 1.02
74 0.464 0.683 0.633- 11 1.65 42 1.66
75 0.803 0.675 0.721- 42 1.60
76 0.362 0.678 0.389- 11 1.57
77 0.556 0.680 0.876- 42 1.59
78 0.129 0.669 0.554- 11 1.62
79 0.417 0.783 0.676- 73 1.02
80 0.595 0.747 0.507-
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)
0.848315110 0.307124840 0.062946700
0.848679760 0.385123760 0.444542090
0.098269720 0.306996070 0.192986630
0.098443590 0.383135710 0.317912460
0.855440180 0.541288130 0.436827460
0.103859760 0.537466840 0.307394970
0.848885910 0.458306120 0.065380400
0.844936380 0.229304490 0.442204540
0.099394620 0.458331300 0.192834940
0.094817220 0.228552760 0.313910530
0.334303520 0.658846300 0.525650190
0.848717220 0.307660740 0.564517580
0.849072730 0.383600430 0.938960690
0.098640100 0.308078790 0.693838360
0.099409560 0.386175750 0.812665870
0.849063030 0.537320960 0.949074050
0.099537380 0.541811170 0.822868630
0.850000680 0.464020230 0.561808360
0.844985370 0.228506200 0.942731570
0.099020510 0.465268370 0.693320530
0.095025480 0.229369170 0.814826240
0.348333690 0.307085900 0.062987870
0.348995290 0.384986760 0.444101490
0.598366640 0.307118270 0.192938740
0.599213220 0.383123390 0.317976010
0.354696690 0.541109400 0.435695360
0.605665480 0.538444260 0.308550570
0.350495720 0.458292420 0.066467950
0.344933410 0.229065690 0.442058630
0.600524440 0.458794860 0.194561810
0.594955940 0.228679350 0.313859760
0.348396000 0.307461240 0.564361550
0.349507440 0.383707920 0.939503050
0.598508450 0.307861500 0.693498600
0.599238270 0.385843980 0.812311570
0.347892650 0.536767920 0.950895740
0.596364010 0.540605860 0.822084810
0.349526960 0.463909640 0.562536490
0.344948960 0.228476000 0.942826690
0.600102560 0.464367910 0.692676650
0.594931430 0.229240980 0.814796760
0.600956030 0.660710820 0.739501900
0.358163530 0.594457690 0.518033190
0.111713380 0.589510330 0.211536500
0.333892270 0.177850640 0.541201020
0.083604800 0.176925670 0.215915800
0.362507020 0.588645830 0.046566090
0.129960730 0.599303200 0.753541790
0.333707600 0.176967380 0.041125880
0.083905770 0.178602740 0.714467750
0.852775860 0.594165660 0.525840240
0.614115090 0.589736370 0.211205420
0.833753480 0.178142430 0.541490550
0.583914520 0.177060900 0.215842480
0.861844890 0.589337430 0.044579230
0.594289070 0.595525030 0.743742020
0.833866500 0.177012790 0.041069080
0.583779060 0.178381320 0.714674940
0.012043010 0.593558900 0.151228960
0.933052480 0.174737010 0.601583860
0.182682290 0.173317620 0.155867030
0.262365990 0.593638460 0.106005210
0.033440440 0.622857390 0.731976330
0.932860690 0.173418880 0.101214290
0.183385180 0.174990880 0.654593460
0.942976000 0.621606430 0.521328480
0.513351390 0.593869000 0.151632200
0.433086890 0.174413990 0.601344310
0.682901100 0.173449810 0.155708150
0.762253150 0.593986140 0.104951190
0.432777190 0.173393380 0.101197570
0.683186240 0.174898460 0.654687280
0.438023330 0.744164720 0.652981350
0.464229310 0.683454240 0.633204630
0.802782630 0.674699250 0.721116410
0.362065520 0.677995700 0.389055800
0.556222920 0.680147580 0.875701150
0.129184920 0.668572410 0.553601210
0.417407620 0.782856560 0.676118010
0.594599760 0.746839880 0.506927720
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)
0.84831511 0.30712484 0.06294670
0.84867976 0.38512376 0.44454209
0.09826972 0.30699607 0.19298663
0.09844359 0.38313571 0.31791246
0.85544018 0.54128813 0.43682746
0.10385976 0.53746684 0.30739497
0.84888591 0.45830612 0.06538040
0.84493638 0.22930449 0.44220454
0.09939462 0.45833130 0.19283494
0.09481722 0.22855276 0.31391053
0.33430352 0.65884630 0.52565019
0.84871722 0.30766074 0.56451758
0.84907273 0.38360043 0.93896069
0.09864010 0.30807879 0.69383836
0.09940956 0.38617575 0.81266587
0.84906303 0.53732096 0.94907405
0.09953738 0.54181117 0.82286863
0.85000068 0.46402023 0.56180836
0.84498537 0.22850620 0.94273157
0.09902051 0.46526837 0.69332053
0.09502548 0.22936917 0.81482624
0.34833369 0.30708590 0.06298787
0.34899529 0.38498676 0.44410149
0.59836664 0.30711827 0.19293874
0.59921322 0.38312339 0.31797601
0.35469669 0.54110940 0.43569536
0.60566548 0.53844426 0.30855057
0.35049572 0.45829242 0.06646795
0.34493341 0.22906569 0.44205863
0.60052444 0.45879486 0.19456181
0.59495594 0.22867935 0.31385976
0.34839600 0.30746124 0.56436155
0.34950744 0.38370792 0.93950305
0.59850845 0.30786150 0.69349860
0.59923827 0.38584398 0.81231157
0.34789265 0.53676792 0.95089574
0.59636401 0.54060586 0.82208481
0.34952696 0.46390964 0.56253649
0.34494896 0.22847600 0.94282669
0.60010256 0.46436791 0.69267665
0.59493143 0.22924098 0.81479676
0.60095603 0.66071082 0.73950190
0.35816353 0.59445769 0.51803319
0.11171338 0.58951033 0.21153650
0.33389227 0.17785064 0.54120102
0.08360480 0.17692567 0.21591580
0.36250702 0.58864583 0.04656609
0.12996073 0.59930320 0.75354179
0.33370760 0.17696738 0.04112588
0.08390577 0.17860274 0.71446775
0.85277586 0.59416566 0.52584024
0.61411509 0.58973637 0.21120542
0.83375348 0.17814243 0.54149055
0.58391452 0.17706090 0.21584248
0.86184489 0.58933743 0.04457923
0.59428907 0.59552503 0.74374202
0.83386650 0.17701279 0.04106908
0.58377906 0.17838132 0.71467494
0.01204301 0.59355890 0.15122896
0.93305248 0.17473701 0.60158386
0.18268229 0.17331762 0.15586703
0.26236599 0.59363846 0.10600521
0.03344044 0.62285739 0.73197633
0.93286069 0.17341888 0.10121429
0.18338518 0.17499088 0.65459346
0.94297600 0.62160643 0.52132848
0.51335139 0.59386900 0.15163220
0.43308689 0.17441399 0.60134431
0.68290110 0.17344981 0.15570815
0.76225315 0.59398614 0.10495119
0.43277719 0.17339338 0.10119757
0.68318624 0.17489846 0.65468728
0.43802333 0.74416472 0.65298135
0.46422931 0.68345424 0.63320463
0.80278263 0.67469925 0.72111641
0.36206552 0.67799570 0.38905580
0.55622292 0.68014758 0.87570115
0.12918492 0.66857241 0.55360121
0.41740762 0.78285656 0.67611801
0.59459976 0.74683988 0.50692772
position of ions in cartesian coordinates (Angst):
6.50072352 7.77830512 0.68216975
6.50351787 9.75372137 4.81761821
0.75305069 7.77504387 2.09144629
0.75438307 9.70337162 3.44529999
6.55532364 13.70877144 4.73401276
0.79588773 13.61199268 3.33131921
6.50509762 11.60715246 0.70854439
6.47483197 5.80741137 4.79228557
0.76167091 11.60779017 2.08980238
0.72659384 5.78837291 3.40193003
2.56180130 16.68607316 5.69660778
6.50380493 7.79187743 6.11782379
6.50652924 9.71514121 10.17576113
0.75588895 7.80246505 7.51930671
0.76178540 9.78036428 8.80707133
6.50645491 13.60829810 10.28536224
0.76276490 13.72201805 8.91764129
6.51364021 11.75186915 6.08846327
6.47520739 5.78719372 10.21662713
0.75880407 11.78347979 7.51369485
0.72818976 5.80904947 8.83048382
2.66931590 7.77731892 0.68261592
2.67438581 9.75025168 4.81284331
4.58534340 7.77813873 2.09092729
4.59183083 9.70305960 3.44598869
2.71807621 13.70424489 4.72174390
4.64127514 13.63674702 3.34384275
2.68588375 11.60680549 0.72033046
2.64325921 5.80136348 4.79070431
4.60187884 11.61953038 2.10851692
4.55920686 5.79157895 3.40137982
2.66979339 7.78682486 6.11613285
2.67831046 9.71786352 10.18163882
4.58643010 7.79696192 7.51562464
4.59202279 9.77196181 8.80323169
2.66593617 13.59429170 10.30510437
4.56999705 13.69149213 8.90914683
2.67846005 11.74906832 6.09635420
2.64337838 5.78642887 10.21765797
4.59864593 11.76067456 7.50671695
4.55901904 5.80580291 8.83016434
4.60518615 16.73329437 8.01417436
2.74464295 15.05535435 5.61406037
0.85607080 14.93005652 2.29247605
2.55864985 4.50428088 5.86513617
0.64067194 4.48085490 2.33993566
2.77792754 14.90816202 0.50464882
0.99590207 15.17807270 8.16632830
2.55723471 4.48191126 0.44569185
0.64297831 4.52332871 7.74287277
6.53490669 15.04795834 5.69866740
4.70602535 14.93578125 2.28888805
6.38913629 4.51167081 5.86827388
4.47459536 4.48427977 2.33914107
6.60440358 14.92567762 0.48311671
4.55409657 15.08238601 8.06012564
6.39000238 4.48306132 0.44507630
4.47355731 4.51772099 7.74511814
0.09228679 15.03259141 1.63890756
7.15007446 4.42542446 6.51952070
1.39991266 4.38947671 1.68917153
2.01053682 15.03460637 1.14880602
0.25625744 15.77461083 7.93261780
7.14860475 4.39204124 1.09688558
1.40529897 4.43185403 7.09399952
7.22611939 15.74292877 5.64977228
3.93386304 15.04044507 1.64327758
3.31878815 4.41724359 6.51692464
5.23313942 4.39282458 1.68744971
5.84122211 15.04341178 1.13738333
3.31641488 4.39139542 1.09670438
5.23532448 4.42951338 7.09501627
3.35661658 18.84686453 7.07652867
3.55743563 17.30929877 6.86220321
6.15180357 17.08756815 7.81492603
2.77454429 17.17105470 4.21629886
4.26239186 17.22555364 9.49020104
0.98995696 16.93239857 5.99952025
3.19863633 19.82678181 7.32726667
4.55647742 18.91461617 5.49370750
--------------------------------------------------------------------------------------------------------
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 810210. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9195. 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 2345
Maximum index for augmentation-charges 4216 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2090408E+04 (-0.1161268E+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 = 22714.01949894
-Hartree energ DENC = -36891.37102962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68445999
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00386497
eigenvalues EBANDS = -542.00886837
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2090.40754887 eV
energy without entropy = 2090.41141383 energy(sigma->0) = 2090.40883719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2232199E+04 (-0.2141284E+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 = 22714.01949894
-Hartree energ DENC = -36891.37102962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68445999
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01300416
eigenvalues EBANDS = -2774.19889783
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.79161979 eV
energy without entropy = -141.77861563 energy(sigma->0) = -141.78728507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3245143E+03 (-0.3210965E+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 = 22714.01949894
-Hartree energ DENC = -36891.37102962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68445999
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02704058
eigenvalues EBANDS = -3098.69919882
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.30595720 eV
energy without entropy = -466.27891662 energy(sigma->0) = -466.29694367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1227736E+02 (-0.1222506E+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 = 22714.01949894
-Hartree energ DENC = -36891.37102962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68445999
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02931183
eigenvalues EBANDS = -3110.97429184
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.58332146 eV
energy without entropy = -478.55400964 energy(sigma->0) = -478.57355085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4454736E+00 (-0.4452433E+00)
number of electron 326.0000036 magnetization
augmentation part 12.2548569 magnetization
Broyden mixing:
rms(total) = 0.43206E+01 rms(broyden)= 0.43174E+01
rms(prec ) = 0.45149E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.01949894
-Hartree energ DENC = -36891.37102962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68445999
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02933474
eigenvalues EBANDS = -3111.41974257
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.02879511 eV
energy without entropy = -478.99946037 energy(sigma->0) = -479.01901686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.3180114E+02 (-0.1459219E+02)
number of electron 326.0000032 magnetization
augmentation part 8.5038230 magnetization
Broyden mixing:
rms(total) = 0.37476E+01 rms(broyden)= 0.37450E+01
rms(prec ) = 0.40139E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6068
0.6068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.01949894
-Hartree energ DENC = -37288.18651747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.36975449
PAW double counting = 19991.70567670 -19322.94994085
entropy T*S EENTRO = -0.03297692
eigenvalues EBANDS = -2703.03502057
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.22765147 eV
energy without entropy = -447.19467454 energy(sigma->0) = -447.21665916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.7077986E+01 (-0.2857266E+02)
number of electron 326.0000042 magnetization
augmentation part 9.4237156 magnetization
Broyden mixing:
rms(total) = 0.20684E+01 rms(broyden)= 0.20653E+01
rms(prec ) = 0.21812E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7873
1.1627 0.4118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.01949894
-Hartree energ DENC = -37321.46770711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41704479
PAW double counting = 24230.80404466 -23560.79767388
entropy T*S EENTRO = -0.03229728
eigenvalues EBANDS = -2678.13042158
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.30563725 eV
energy without entropy = -454.27333997 energy(sigma->0) = -454.29487149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.6022369E+01 (-0.8538409E+00)
number of electron 326.0000044 magnetization
augmentation part 9.4953376 magnetization
Broyden mixing:
rms(total) = 0.12523E+01 rms(broyden)= 0.12520E+01
rms(prec ) = 0.13573E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1635
0.4684 0.9582 2.0639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.01949894
-Hartree energ DENC = -37362.73428487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.69240074
PAW double counting = 29436.80066692 -28767.38697297
entropy T*S EENTRO = -0.00252230
eigenvalues EBANDS = -2634.55392857
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.28326790 eV
energy without entropy = -448.28074560 energy(sigma->0) = -448.28242714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2369319E+01 (-0.1754537E+01)
number of electron 326.0000043 magnetization
augmentation part 8.9419575 magnetization
Broyden mixing:
rms(total) = 0.10108E+01 rms(broyden)= 0.10053E+01
rms(prec ) = 0.10757E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9436
2.0456 0.9918 0.4393 0.2976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.01949894
-Hartree energ DENC = -37390.08580894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.76922740
PAW double counting = 35317.36237461 -34648.99178298
entropy T*S EENTRO = 0.01947076
eigenvalues EBANDS = -2609.88880290
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91394890 eV
energy without entropy = -445.93341966 energy(sigma->0) = -445.92043916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.8602246E+00 (-0.3195066E+00)
number of electron 326.0000043 magnetization
augmentation part 8.8994527 magnetization
Broyden mixing:
rms(total) = 0.10374E+01 rms(broyden)= 0.10368E+01
rms(prec ) = 0.11015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8598
1.9872 0.9823 0.4609 0.4342 0.4342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.01949894
-Hartree energ DENC = -37390.48710609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.77439408
PAW double counting = 35396.66591873 -34728.10845870
entropy T*S EENTRO = 0.05008448
eigenvalues EBANDS = -2608.84992993
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.05372428 eV
energy without entropy = -445.10380876 energy(sigma->0) = -445.07041910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.7469933E+00 (-0.1306649E+00)
number of electron 326.0000042 magnetization
augmentation part 9.1136732 magnetization
Broyden mixing:
rms(total) = 0.50537E+00 rms(broyden)= 0.50345E+00
rms(prec ) = 0.54318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8956
1.8236 0.8757 0.8757 0.8779 0.5305 0.3901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.01949894
-Hartree energ DENC = -37389.20868357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.41984560
PAW double counting = 34965.67932921 -34296.84989083
entropy T*S EENTRO = 0.00879326
eigenvalues EBANDS = -2609.25749782
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30673099 eV
energy without entropy = -444.31552425 energy(sigma->0) = -444.30966208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.4454799E+00 (-0.1071966E+01)
number of electron 326.0000037 magnetization
augmentation part 9.3201520 magnetization
Broyden mixing:
rms(total) = 0.69890E+00 rms(broyden)= 0.69297E+00
rms(prec ) = 0.76406E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8447
1.9451 0.9177 0.9177 0.6830 0.6830 0.4689 0.2979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.01949894
-Hartree energ DENC = -37388.18926875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.33234971
PAW double counting = 34460.14213059 -33790.91458946
entropy T*S EENTRO = -0.05513888
eigenvalues EBANDS = -2610.96906725
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.75221089 eV
energy without entropy = -444.69707201 energy(sigma->0) = -444.73383126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.6801497E+00 (-0.1064790E+00)
number of electron 326.0000041 magnetization
augmentation part 9.2084628 magnetization
Broyden mixing:
rms(total) = 0.22014E+00 rms(broyden)= 0.21796E+00
rms(prec ) = 0.23296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8302
1.9764 0.9160 0.9160 0.8161 0.6045 0.6045 0.4601 0.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.01949894
-Hartree energ DENC = -37389.44817360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.74567249
PAW double counting = 34901.46909184 -34232.19905692
entropy T*S EENTRO = -0.07789365
eigenvalues EBANDS = -2609.46307455
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07206123 eV
energy without entropy = -443.99416759 energy(sigma->0) = -444.04609668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.5060275E-02 (-0.2090568E-01)
number of electron 326.0000039 magnetization
augmentation part 9.1730191 magnetization
Broyden mixing:
rms(total) = 0.15519E+00 rms(broyden)= 0.15442E+00
rms(prec ) = 0.16298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9383
1.9654 1.9654 0.9377 0.9377 0.6882 0.6882 0.4876 0.3905 0.3841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.01949894
-Hartree energ DENC = -37389.70274857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97655179
PAW double counting = 34989.45876357 -34320.17153597
entropy T*S EENTRO = -0.08439439
eigenvalues EBANDS = -2609.45513108
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07712151 eV
energy without entropy = -443.99272711 energy(sigma->0) = -444.04899004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2358376E+00 (-0.1005708E+00)
number of electron 326.0000044 magnetization
augmentation part 9.4576061 magnetization
Broyden mixing:
rms(total) = 0.60501E+00 rms(broyden)= 0.60382E+00
rms(prec ) = 0.69194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8819
2.0695 1.6874 1.0547 0.8257 0.8257 0.6279 0.6279 0.4438 0.3282 0.3282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.01949894
-Hartree energ DENC = -37388.41629585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92053599
PAW double counting = 34811.22274694 -34141.74081234
entropy T*S EENTRO = 0.00351054
eigenvalues EBANDS = -2611.20401753
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31295910 eV
energy without entropy = -444.31646965 energy(sigma->0) = -444.31412929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.2597302E+00 (-0.1247580E+00)
number of electron 326.0000039 magnetization
augmentation part 9.1543814 magnetization
Broyden mixing:
rms(total) = 0.11071E+00 rms(broyden)= 0.10377E+00
rms(prec ) = 0.11596E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8928
2.4546 1.4255 1.3389 0.8147 0.8147 0.6767 0.6767 0.6120 0.4679 0.3352
0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.01949894
-Hartree energ DENC = -37387.13689787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24192073
PAW double counting = 34979.17657589 -34309.74623774
entropy T*S EENTRO = -0.07097266
eigenvalues EBANDS = -2612.41899044
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05322893 eV
energy without entropy = -443.98225628 energy(sigma->0) = -444.02957138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3339289E-01 (-0.3429495E-02)
number of electron 326.0000039 magnetization
augmentation part 9.1304480 magnetization
Broyden mixing:
rms(total) = 0.11766E+00 rms(broyden)= 0.11711E+00
rms(prec ) = 0.13303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9173
2.4490 1.6401 1.6401 0.7393 0.7393 0.8499 0.8499 0.5409 0.5409 0.4607
0.3212 0.2363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.01949894
-Hartree energ DENC = -37387.21217264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35522755
PAW double counting = 35046.50715765 -34377.06447254
entropy T*S EENTRO = -0.06842183
eigenvalues EBANDS = -2612.50531315
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08662183 eV
energy without entropy = -444.01819999 energy(sigma->0) = -444.06381455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1564786E-01 (-0.1324405E-02)
number of electron 326.0000041 magnetization
augmentation part 9.1390627 magnetization
Broyden mixing:
rms(total) = 0.17012E+00 rms(broyden)= 0.16912E+00
rms(prec ) = 0.18733E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9125
2.5606 1.7735 1.7735 0.7900 0.7900 0.8409 0.8409 0.5599 0.5599 0.4621
0.3270 0.3578 0.2260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.01949894
-Hartree energ DENC = -37387.05378892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38178301
PAW double counting = 35073.46253122 -34404.03195718
entropy T*S EENTRO = -0.04341179
eigenvalues EBANDS = -2612.71879916
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10226969 eV
energy without entropy = -444.05885790 energy(sigma->0) = -444.08779909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1775828E-01 (-0.8961584E-03)
number of electron 326.0000040 magnetization
augmentation part 9.1505339 magnetization
Broyden mixing:
rms(total) = 0.93884E-01 rms(broyden)= 0.93622E-01
rms(prec ) = 0.10603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9373
2.6085 1.8652 1.8652 0.8320 0.8320 0.9829 0.9829 0.6096 0.6096 0.5497
0.4676 0.3753 0.3093 0.2328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.01949894
-Hartree energ DENC = -37386.95087445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39918782
PAW double counting = 35051.24242153 -34381.80244961
entropy T*S EENTRO = -0.05964796
eigenvalues EBANDS = -2612.81452188
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08451141 eV
energy without entropy = -444.02486345 energy(sigma->0) = -444.06462876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2993704E-02 (-0.1945990E-02)
number of electron 326.0000040 magnetization
augmentation part 9.1839561 magnetization
Broyden mixing:
rms(total) = 0.16525E-01 rms(broyden)= 0.15092E-01
rms(prec ) = 0.18368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9957
2.6995 2.0338 2.0338 1.0695 1.0695 1.0743 0.8423 0.8423 0.6232 0.6232
0.6557 0.4629 0.3635 0.3103 0.2319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.01949894
-Hartree energ DENC = -37386.68429301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38912085
PAW double counting = 35012.15831354 -34342.70726305
entropy T*S EENTRO = -0.06671389
eigenvalues EBANDS = -2613.07804272
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08750511 eV
energy without entropy = -444.02079123 energy(sigma->0) = -444.06526715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.7203437E-02 (-0.2505859E-03)
number of electron 326.0000041 magnetization
augmentation part 9.1886385 magnetization
Broyden mixing:
rms(total) = 0.43064E-01 rms(broyden)= 0.42904E-01
rms(prec ) = 0.45552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0322
3.1173 2.2596 2.2596 1.1534 1.1534 0.8173 0.8173 0.8859 0.8859 0.6079
0.6079 0.5661 0.4636 0.3760 0.3120 0.2319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.01949894
-Hartree energ DENC = -37386.05769264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38460818
PAW double counting = 35004.33637696 -34334.88391304
entropy T*S EENTRO = -0.06089571
eigenvalues EBANDS = -2613.71456545
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09470855 eV
energy without entropy = -444.03381284 energy(sigma->0) = -444.07440998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.8433478E-03 (-0.3779498E-03)
number of electron 326.0000041 magnetization
augmentation part 9.1992395 magnetization
Broyden mixing:
rms(total) = 0.18113E-01 rms(broyden)= 0.17441E-01
rms(prec ) = 0.20911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0548
3.5878 2.3823 1.9924 1.2237 1.2237 0.8189 0.8189 0.9777 0.8488 0.8488
0.6122 0.6122 0.6049 0.4634 0.3727 0.3117 0.2319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.01949894
-Hartree energ DENC = -37385.81455986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39329999
PAW double counting = 35001.47871011 -34332.02770500
entropy T*S EENTRO = -0.06758128
eigenvalues EBANDS = -2613.95908901
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09555190 eV
energy without entropy = -444.02797062 energy(sigma->0) = -444.07302481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.2832947E-02 (-0.6965544E-04)
number of electron 326.0000041 magnetization
augmentation part 9.2037180 magnetization
Broyden mixing:
rms(total) = 0.26727E-01 rms(broyden)= 0.26682E-01
rms(prec ) = 0.30906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0825
3.6727 2.5441 1.9632 1.4681 1.4681 0.8270 0.8270 0.9774 0.8867 0.8867
0.7742 0.6121 0.6121 0.5844 0.4637 0.3740 0.3119 0.2319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.01949894
-Hartree energ DENC = -37385.55931265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39104858
PAW double counting = 35000.41236015 -34330.95898534
entropy T*S EENTRO = -0.06802721
eigenvalues EBANDS = -2614.21684153
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09838485 eV
energy without entropy = -444.03035764 energy(sigma->0) = -444.07570911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.7459480E-03 (-0.3874774E-04)
number of electron 326.0000041 magnetization
augmentation part 9.1994806 magnetization
Broyden mixing:
rms(total) = 0.18414E-01 rms(broyden)= 0.18409E-01
rms(prec ) = 0.21059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1460
4.4687 2.5464 1.9833 1.6119 1.2845 1.2845 0.8245 0.8245 0.9452 0.9452
1.0121 0.8427 0.6118 0.6118 0.5954 0.4635 0.3736 0.3118 0.2319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.01949894
-Hartree energ DENC = -37385.29600955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39021056
PAW double counting = 35008.93044003 -34339.47963089
entropy T*S EENTRO = -0.06767757
eigenvalues EBANDS = -2614.47783652
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09913079 eV
energy without entropy = -444.03145322 energy(sigma->0) = -444.07657160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.8730207E-03 (-0.4520462E-04)
number of electron 326.0000040 magnetization
augmentation part 9.1924232 magnetization
Broyden mixing:
rms(total) = 0.73520E-02 rms(broyden)= 0.72571E-02
rms(prec ) = 0.79243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1967
5.0745 2.6229 2.1209 2.1209 1.3688 1.3688 0.8243 0.8243 0.9160 0.9160
0.9484 0.8137 0.8137 0.6118 0.6118 0.5954 0.4635 0.3736 0.3118 0.2319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.01949894
-Hartree energ DENC = -37385.01096501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39260529
PAW double counting = 35016.63505570 -34347.18714768
entropy T*S EENTRO = -0.06781605
eigenvalues EBANDS = -2614.76310922
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10000381 eV
energy without entropy = -444.03218776 energy(sigma->0) = -444.07739846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.5018799E-03 (-0.2704507E-04)
number of electron 326.0000040 magnetization
augmentation part 9.1883459 magnetization
Broyden mixing:
rms(total) = 0.54180E-02 rms(broyden)= 0.53351E-02
rms(prec ) = 0.60502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2238
5.3869 2.8666 2.2225 2.0233 1.4516 1.4516 0.9726 0.9726 0.8249 0.8249
1.0147 0.8448 0.8448 0.6118 0.6118 0.7974 0.5955 0.4635 0.3736 0.3118
0.2319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.01949894
-Hartree energ DENC = -37384.83375277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39240784
PAW double counting = 35019.01202517 -34349.56512606
entropy T*S EENTRO = -0.06696918
eigenvalues EBANDS = -2614.94046385
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10050569 eV
energy without entropy = -444.03353652 energy(sigma->0) = -444.07818264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.2172044E-03 (-0.3863531E-05)
number of electron 326.0000040 magnetization
augmentation part 9.1898736 magnetization
Broyden mixing:
rms(total) = 0.21213E-02 rms(broyden)= 0.21144E-02
rms(prec ) = 0.23706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2687
6.0535 2.9763 2.2879 1.6492 1.6492 1.6739 1.2957 0.9859 0.9859 0.8237
0.8237 0.8740 0.8740 0.8790 0.8790 0.6118 0.6118 0.5964 0.4635 0.3736
0.3118 0.2319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.01949894
-Hartree energ DENC = -37384.76964964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39068458
PAW double counting = 35018.44761706 -34349.00066514
entropy T*S EENTRO = -0.06697101
eigenvalues EBANDS = -2615.00311189
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10072290 eV
energy without entropy = -444.03375189 energy(sigma->0) = -444.07839923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1415511E-03 (-0.5347063E-05)
number of electron 326.0000040 magnetization
augmentation part 9.1913611 magnetization
Broyden mixing:
rms(total) = 0.31927E-02 rms(broyden)= 0.31777E-02
rms(prec ) = 0.34455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2998
6.6263 3.1159 2.2179 2.0369 1.7293 1.7293 1.1706 0.9469 0.9469 0.8249
0.8249 1.0202 1.0202 0.8482 0.8482 0.6117 0.6117 0.7892 0.5956 0.4635
0.3736 0.3118 0.2319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.01949894
-Hartree energ DENC = -37384.72079961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38922912
PAW double counting = 35016.61710051 -34347.16943786
entropy T*S EENTRO = -0.06731627
eigenvalues EBANDS = -2615.05101348
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10086445 eV
energy without entropy = -444.03354818 energy(sigma->0) = -444.07842569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.4715962E-04 (-0.1093271E-05)
number of electron 326.0000040 magnetization
augmentation part 9.1908832 magnetization
Broyden mixing:
rms(total) = 0.23028E-02 rms(broyden)= 0.23023E-02
rms(prec ) = 0.24450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3320
6.9526 3.3826 2.4899 1.9181 1.9181 1.4984 1.4984 1.0388 1.0388 0.8242
0.8242 0.9961 0.9961 0.6118 0.6118 0.8547 0.8547 0.8922 0.7894 0.5958
0.4635 0.3736 0.3118 0.2319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.01949894
-Hartree energ DENC = -37384.68036150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38902385
PAW double counting = 35015.79258387 -34346.34505601
entropy T*S EENTRO = -0.06721353
eigenvalues EBANDS = -2615.09126143
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10091161 eV
energy without entropy = -444.03369808 energy(sigma->0) = -444.07850710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.3461690E-04 (-0.1502733E-05)
number of electron 326.0000040 magnetization
augmentation part 9.1905493 magnetization
Broyden mixing:
rms(total) = 0.13055E-02 rms(broyden)= 0.12468E-02
rms(prec ) = 0.13686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3329
7.0395 3.4280 2.5452 2.0832 2.0832 1.5181 1.5181 1.0411 1.0411 0.8244
0.8244 0.8498 0.8498 0.6118 0.6118 0.9187 0.9187 0.9438 0.8478 0.8478
0.5959 0.4635 0.3736 0.3118 0.2319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.01949894
-Hartree energ DENC = -37384.66437993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38924654
PAW double counting = 35016.17780743 -34346.73086438
entropy T*S EENTRO = -0.06678080
eigenvalues EBANDS = -2615.10734824
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10094623 eV
energy without entropy = -444.03416543 energy(sigma->0) = -444.07868596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1736648E-04 (-0.4772619E-06)
number of electron 326.0000040 magnetization
augmentation part 9.1906423 magnetization
Broyden mixing:
rms(total) = 0.13674E-02 rms(broyden)= 0.13627E-02
rms(prec ) = 0.14606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3480
7.1352 3.4940 2.5427 2.1643 2.1643 1.6233 1.6233 1.0044 1.0044 1.0122
1.0122 0.8240 0.8240 1.0079 0.9434 0.9434 0.8853 0.8853 0.6118 0.6118
0.7547 0.5958 0.4635 0.3736 0.3118 0.2319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.01949894
-Hartree energ DENC = -37384.66443926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38933523
PAW double counting = 35016.69028801 -34347.24352051
entropy T*S EENTRO = -0.06675989
eigenvalues EBANDS = -2615.10724032
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10096359 eV
energy without entropy = -444.03420370 energy(sigma->0) = -444.07871030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.7760707E-05 (-0.1090493E-06)
number of electron 326.0000040 magnetization
augmentation part 9.1906423 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.01949894
-Hartree energ DENC = -37384.65719680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38932583
PAW double counting = 35016.85968476 -34347.41270337
entropy T*S EENTRO = -0.06682509
eigenvalues EBANDS = -2615.11462983
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10097135 eV
energy without entropy = -444.03414626 energy(sigma->0) = -444.07869632
--------------------------------------------------------------------------------------------------------
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 -89.9348 2 -89.9686 3 -89.9347 4 -89.9358 5 -90.0902
6 -90.1080 7 -89.8197 8 -90.2761 9 -89.8125 10 -90.2683
11 -90.2869 12 -89.9109 13 -89.9381 14 -89.9208 15 -89.9955
16 -90.0976 17 -90.0796 18 -89.9237 19 -90.2645 20 -89.9429
21 -90.2767 22 -89.9341 23 -89.9832 24 -89.9360 25 -89.9358
26 -90.1531 27 -90.0935 28 -89.7836 29 -90.2800 30 -89.8097
31 -90.2687 32 -89.9164 33 -89.9400 34 -89.9169 35 -89.9870
36 -90.0313 37 -90.1429 38 -89.9434 39 -90.2651 40 -89.9481
41 -90.2753 42 -90.2415 43 -76.6264 44 -76.8693 45 -77.0468
46 -77.0474 47 -76.7908 48 -76.5823 49 -77.0476 50 -77.0506
51 -76.5572 52 -76.8307 53 -77.0408 54 -77.0454 55 -76.8469
56 -76.5818 57 -77.0465 58 -77.0439 59 -40.0623 60 -40.3491
61 -40.3802 62 -39.9983 63 -40.3987 64 -40.3761 65 -40.3547
66 -40.3348 67 -39.9803 68 -40.3564 69 -40.3764 70 -40.0013
71 -40.3795 72 -40.3484 73 -37.0698 74 -68.1800 75 -80.6635
76 -80.3924 77 -80.3626 78 -80.9703 79 -77.7059 80 -77.6714
E-fermi : -0.9878 XC(G=0): -5.5465 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2275 2.00000
2 -25.0020 2.00000
3 -24.5512 2.00000
4 -24.4032 2.00000
5 -21.7887 2.00000
6 -21.7517 2.00000
7 -21.7448 2.00000
8 -21.6507 2.00000
9 -21.2562 2.00000
10 -21.2559 2.00000
11 -21.2537 2.00000
12 -21.2527 2.00000
13 -21.0806 2.00000
14 -21.0480 2.00000
15 -20.8832 2.00000
16 -20.8167 2.00000
17 -20.7994 2.00000
18 -20.7564 2.00000
19 -20.7391 2.00000
20 -20.6013 2.00000
21 -20.4966 2.00000
22 -20.3554 2.00000
23 -15.4184 2.00000
24 -12.4440 2.00000
25 -11.7544 2.00000
26 -11.4459 2.00000
27 -11.3669 2.00000
28 -11.0081 2.00000
29 -10.9944 2.00000
30 -10.8115 2.00000
31 -10.6858 2.00000
32 -10.5071 2.00000
33 -10.4815 2.00000
34 -10.3800 2.00000
35 -10.3704 2.00000
36 -10.2717 2.00000
37 -10.2223 2.00000
38 -10.1496 2.00000
39 -10.1263 2.00000
40 -10.1112 2.00000
41 -9.7837 2.00000
42 -9.7275 2.00000
43 -9.7179 2.00000
44 -9.6925 2.00000
45 -9.5644 2.00000
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48 -9.2387 2.00000
49 -9.1566 2.00000
50 -8.9316 2.00000
51 -8.9104 2.00000
52 -8.7690 2.00000
53 -8.7380 2.00000
54 -8.5348 2.00000
55 -8.3747 2.00000
56 -8.1840 2.00000
57 -8.0796 2.00000
58 -7.9802 2.00000
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60 -7.8649 2.00000
61 -7.7519 2.00000
62 -7.7142 2.00000
63 -7.6413 2.00000
64 -7.5358 2.00000
65 -7.2112 2.00000
66 -7.1208 2.00000
67 -7.0592 2.00000
68 -7.0120 2.00000
69 -6.9693 2.00000
70 -6.9399 2.00000
71 -6.9116 2.00000
72 -6.8442 2.00000
73 -6.8264 2.00000
74 -6.7289 2.00000
75 -6.6766 2.00000
76 -6.6017 2.00000
77 -6.4645 2.00000
78 -6.3665 2.00000
79 -6.3151 2.00000
80 -6.1073 2.00000
81 -5.9570 2.00000
82 -5.9088 2.00000
83 -5.8322 2.00000
84 -5.7909 2.00000
85 -5.7667 2.00000
86 -5.7302 2.00000
87 -5.6803 2.00000
88 -5.6475 2.00000
89 -5.5983 2.00000
90 -5.5019 2.00000
91 -5.4049 2.00000
92 -5.3460 2.00000
93 -5.2281 2.00000
94 -5.1568 2.00000
95 -5.1126 2.00000
96 -5.0733 2.00000
97 -5.0713 2.00000
98 -5.0170 2.00000
99 -4.9402 2.00000
100 -4.8845 2.00000
101 -4.8263 2.00000
102 -4.8049 2.00000
103 -4.7731 2.00000
104 -4.7526 2.00000
105 -4.7126 2.00000
106 -4.7031 2.00000
107 -4.6721 2.00000
108 -4.6269 2.00000
109 -4.5902 2.00000
110 -4.5482 2.00000
111 -4.5301 2.00000
112 -4.4866 2.00000
113 -4.4585 2.00000
114 -4.4489 2.00000
115 -4.4062 2.00000
116 -4.2849 2.00000
117 -4.2654 2.00000
118 -4.1959 2.00000
119 -4.1916 2.00000
120 -4.1285 2.00000
121 -4.1103 2.00000
122 -4.0665 2.00000
123 -3.8305 2.00000
124 -3.8137 2.00000
125 -3.7871 2.00000
126 -3.7771 2.00000
127 -3.6610 2.00000
128 -3.6075 2.00000
129 -3.5710 2.00000
130 -3.5605 2.00000
131 -3.5292 2.00000
132 -3.5185 2.00000
133 -3.2814 2.00000
134 -3.2356 2.00000
135 -2.9293 2.00000
136 -2.7218 2.00000
137 -2.7025 2.00000
138 -2.6278 2.00000
139 -2.5373 2.00000
140 -2.4212 2.00000
141 -2.4054 2.00000
142 -2.3936 2.00000
143 -2.3736 2.00000
144 -2.3263 2.00000
145 -2.3178 2.00000
146 -2.3024 2.00000
147 -2.2711 2.00000
148 -2.2567 2.00000
149 -2.2089 2.00000
150 -2.1710 2.00000
151 -2.0448 2.00000
152 -2.0295 2.00000
153 -1.9687 2.00000
154 -1.9071 2.00000
155 -1.8784 2.00000
156 -1.8194 2.00000
157 -1.7146 2.00000
158 -1.5273 2.00092
159 -1.3940 2.01444
160 -1.2616 2.06567
161 -1.0952 1.77958
162 -1.0508 1.50531
163 -0.9800 0.93397
164 -0.7275 -0.06928
165 0.2234 -0.00000
166 0.5448 -0.00000
167 0.5509 -0.00000
168 0.6172 -0.00000
169 0.6210 -0.00000
170 0.6268 -0.00000
171 0.8068 -0.00000
172 0.8304 -0.00000
173 0.8741 -0.00000
174 0.9107 -0.00000
175 0.9722 -0.00000
176 1.1124 -0.00000
177 1.1304 -0.00000
178 1.2841 -0.00000
179 1.4815 -0.00000
180 1.5066 -0.00000
181 1.6174 -0.00000
182 1.6259 -0.00000
183 1.9825 -0.00000
184 1.9890 -0.00000
185 2.0512 -0.00000
186 2.1325 -0.00000
187 2.1697 -0.00000
188 2.1928 -0.00000
189 2.3164 -0.00000
190 2.3579 -0.00000
191 2.3763 -0.00000
192 2.3978 -0.00000
193 2.4367 -0.00000
194 2.4686 -0.00000
195 2.5008 -0.00000
196 2.7176 -0.00000
197 2.7225 -0.00000
198 2.7789 -0.00000
199 2.9037 -0.00000
200 3.0580 -0.00000
201 3.0825 -0.00000
202 3.0915 -0.00000
203 3.1028 -0.00000
204 3.1166 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2264 2.00000
2 -25.0019 2.00000
3 -24.5505 2.00000
4 -24.4028 2.00000
5 -21.7510 2.00000
6 -21.6321 2.00000
7 -21.6290 2.00000
8 -21.5982 2.00000
9 -21.5957 2.00000
10 -21.4912 2.00000
11 -21.4637 2.00000
12 -20.9380 2.00000
13 -20.9348 2.00000
14 -20.8989 2.00000
15 -20.8951 2.00000
16 -20.8758 2.00000
17 -20.8125 2.00000
18 -20.7393 2.00000
19 -20.6741 2.00000
20 -20.6563 2.00000
21 -20.5830 2.00000
22 -20.3546 2.00000
23 -15.4176 2.00000
24 -11.9159 2.00000
25 -11.9087 2.00000
26 -11.2737 2.00000
27 -11.2685 2.00000
28 -11.0517 2.00000
29 -11.0230 2.00000
30 -10.9059 2.00000
31 -10.8982 2.00000
32 -10.7985 2.00000
33 -10.6959 2.00000
34 -10.6063 2.00000
35 -10.5891 2.00000
36 -10.4233 2.00000
37 -10.3727 2.00000
38 -10.3662 2.00000
39 -10.3200 2.00000
40 -9.7927 2.00000
41 -9.7743 2.00000
42 -9.7528 2.00000
43 -9.6467 2.00000
44 -9.6301 2.00000
45 -9.4855 2.00000
46 -9.4718 2.00000
47 -9.4681 2.00000
48 -9.4128 2.00000
49 -9.3484 2.00000
50 -8.7509 2.00000
51 -8.7458 2.00000
52 -8.6878 2.00000
53 -8.5402 2.00000
54 -8.5294 2.00000
55 -8.4425 2.00000
56 -8.3344 2.00000
57 -8.1139 2.00000
58 -7.9066 2.00000
59 -7.8131 2.00000
60 -7.6233 2.00000
61 -7.6152 2.00000
62 -7.5425 2.00000
63 -7.5205 2.00000
64 -7.4035 2.00000
65 -7.2877 2.00000
66 -7.0507 2.00000
67 -6.9581 2.00000
68 -6.8945 2.00000
69 -6.8252 2.00000
70 -6.7575 2.00000
71 -6.7354 2.00000
72 -6.6784 2.00000
73 -6.5765 2.00000
74 -6.4395 2.00000
75 -6.1899 2.00000
76 -6.1007 2.00000
77 -6.0467 2.00000
78 -6.0407 2.00000
79 -6.0010 2.00000
80 -5.9257 2.00000
81 -5.8653 2.00000
82 -5.8588 2.00000
83 -5.7360 2.00000
84 -5.7051 2.00000
85 -5.6693 2.00000
86 -5.5843 2.00000
87 -5.5467 2.00000
88 -5.5274 2.00000
89 -5.4864 2.00000
90 -5.4498 2.00000
91 -5.4414 2.00000
92 -5.3904 2.00000
93 -5.3296 2.00000
94 -5.2699 2.00000
95 -5.2477 2.00000
96 -5.1854 2.00000
97 -5.0828 2.00000
98 -5.0661 2.00000
99 -5.0220 2.00000
100 -5.0075 2.00000
101 -4.9658 2.00000
102 -4.9536 2.00000
103 -4.9289 2.00000
104 -4.7875 2.00000
105 -4.7735 2.00000
106 -4.7417 2.00000
107 -4.7330 2.00000
108 -4.7022 2.00000
109 -4.6103 2.00000
110 -4.5972 2.00000
111 -4.5771 2.00000
112 -4.5142 2.00000
113 -4.4894 2.00000
114 -4.4059 2.00000
115 -4.3765 2.00000
116 -4.3015 2.00000
117 -4.2966 2.00000
118 -4.2623 2.00000
119 -4.2446 2.00000
120 -4.1355 2.00000
121 -4.1276 2.00000
122 -4.0533 2.00000
123 -4.0115 2.00000
124 -3.9734 2.00000
125 -3.9143 2.00000
126 -3.9080 2.00000
127 -3.8794 2.00000
128 -3.7580 2.00000
129 -3.7167 2.00000
130 -3.5300 2.00000
131 -3.5063 2.00000
132 -3.4337 2.00000
133 -3.4132 2.00000
134 -3.3392 2.00000
135 -3.3337 2.00000
136 -3.1729 2.00000
137 -3.1697 2.00000
138 -3.1562 2.00000
139 -3.1011 2.00000
140 -2.9838 2.00000
141 -2.9614 2.00000
142 -2.8962 2.00000
143 -2.7638 2.00000
144 -2.6839 2.00000
145 -2.4169 2.00000
146 -2.4138 2.00000
147 -2.3124 2.00000
148 -2.2962 2.00000
149 -2.2681 2.00000
150 -2.2378 2.00000
151 -2.2257 2.00000
152 -2.1345 2.00000
153 -2.1233 2.00000
154 -2.0395 2.00000
155 -1.9907 2.00000
156 -1.9618 2.00000
157 -1.9283 2.00000
158 -1.9051 2.00000
159 -1.9024 2.00000
160 -1.7771 2.00000
161 -1.7472 2.00000
162 -1.3917 2.01500
163 -1.0914 1.75984
164 -0.9897 1.01626
165 0.2929 -0.00000
166 0.3059 -0.00000
167 0.7631 -0.00000
168 0.7673 -0.00000
169 1.4446 -0.00000
170 1.4786 -0.00000
171 1.5388 -0.00000
172 1.5457 -0.00000
173 1.5583 -0.00000
174 1.5732 -0.00000
175 1.7061 -0.00000
176 1.7132 -0.00000
177 1.8963 -0.00000
178 1.9090 -0.00000
179 2.1123 -0.00000
180 2.1362 -0.00000
181 2.1651 -0.00000
182 2.1809 -0.00000
183 2.2802 -0.00000
184 2.2821 -0.00000
185 2.2980 -0.00000
186 2.3088 -0.00000
187 2.3258 -0.00000
188 2.3348 -0.00000
189 2.5185 -0.00000
190 2.5219 -0.00000
191 2.5467 -0.00000
192 2.5572 -0.00000
193 2.7267 -0.00000
194 2.7492 -0.00000
195 3.2413 -0.00000
196 3.2509 -0.00000
197 3.3349 -0.00000
198 3.3469 -0.00000
199 3.4033 -0.00000
200 3.4218 -0.00000
201 3.4382 -0.00000
202 3.4497 -0.00000
203 3.5488 -0.00000
204 3.5803 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2269 2.00000
2 -25.0014 2.00000
3 -24.5508 2.00000
4 -24.4029 2.00000
5 -21.7729 2.00000
6 -21.7614 2.00000
7 -21.7513 2.00000
8 -21.6503 2.00000
9 -21.2554 2.00000
10 -21.2548 2.00000
11 -21.2548 2.00000
12 -21.2532 2.00000
13 -21.0806 2.00000
14 -21.0479 2.00000
15 -20.8874 2.00000
16 -20.7964 2.00000
17 -20.7937 2.00000
18 -20.7777 2.00000
19 -20.7390 2.00000
20 -20.5939 2.00000
21 -20.5021 2.00000
22 -20.3548 2.00000
23 -15.4183 2.00000
24 -12.1991 2.00000
25 -12.1593 2.00000
26 -11.5460 2.00000
27 -11.4986 2.00000
28 -10.9038 2.00000
29 -10.8354 2.00000
30 -10.4999 2.00000
31 -10.4272 2.00000
32 -10.4216 2.00000
33 -10.4086 2.00000
34 -10.3427 2.00000
35 -10.2497 2.00000
36 -10.2449 2.00000
37 -10.2223 2.00000
38 -10.1970 2.00000
39 -10.1627 2.00000
40 -10.1339 2.00000
41 -10.1228 2.00000
42 -9.8048 2.00000
43 -9.7507 2.00000
44 -9.7366 2.00000
45 -9.7170 2.00000
46 -9.4269 2.00000
47 -9.3939 2.00000
48 -9.3619 2.00000
49 -9.2514 2.00000
50 -8.8897 2.00000
51 -8.8669 2.00000
52 -8.8453 2.00000
53 -8.8043 2.00000
54 -8.3629 2.00000
55 -8.3451 2.00000
56 -8.3441 2.00000
57 -8.2987 2.00000
58 -8.0444 2.00000
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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 28755.05125-34242.47676 28201.37936 97.80599 -36.32174 -57.20474
Hartree 33142.86079-27916.06596 32157.95609 70.40613 -43.64137 -50.22527
E(xc) -1327.86102 -1329.38653 -1327.50899 0.02543 0.13550 -0.14619
Local -66148.77743 57894.72459-64594.88579 -174.84654 77.14662 100.28345
n-local 893.70487 910.18906 910.22357 0.64893 -1.50610 3.98305
augment -23.30970 -21.63262 -23.55255 0.10462 0.60882 1.70650
Kinetic 4559.51638 4541.52487 4514.90265 5.09248 4.22801 1.11373
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2582056 -18.5667063 -16.9290023 -0.7629568 0.6497372 -0.4894645
in kB -3.2437187 -14.1433221 -12.8957893 -0.5811879 0.4949420 -0.3728531
external PRESSURE = -10.0942767 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.262E+02 0.624E+03 -.501E+02 -.501E+02 -.645E+03 0.566E+02 0.239E+02 0.210E+02 -.644E+01 0.498E-05 -.314E-02 -.725E-03
-.367E+01 -.428E+03 0.967E+01 0.267E+02 0.449E+03 -.160E+02 -.231E+02 -.208E+02 0.638E+01 0.149E-03 0.685E-02 -.304E-03
-.209E+02 -.350E+03 -.853E+02 0.554E+02 0.356E+03 0.803E+02 -.347E+02 -.649E+01 0.505E+01 0.295E-02 0.103E-01 -.399E-02
0.263E+02 0.624E+03 0.505E+02 -.502E+02 -.645E+03 -.568E+02 0.239E+02 0.210E+02 0.636E+01 0.153E-04 -.348E-02 0.158E-03
0.259E+02 0.619E+03 -.504E+02 -.497E+02 -.640E+03 0.562E+02 0.237E+02 0.206E+02 -.587E+01 0.458E-06 -.266E-02 0.366E-03
0.380E+02 -.309E+03 0.471E+02 -.659E+02 0.310E+03 -.259E+02 0.279E+02 -.931E+00 -.212E+02 -.138E-02 0.107E-01 0.292E-02
-.481E+02 -.439E+03 -.195E+02 0.702E+02 0.461E+03 0.253E+02 -.220E+02 -.214E+02 -.589E+01 -.582E-03 0.787E-02 0.803E-04
0.259E+02 0.621E+03 0.502E+02 -.496E+02 -.642E+03 -.564E+02 0.237E+02 0.210E+02 0.616E+01 -.396E-04 -.236E-02 0.185E-03
0.262E+02 0.623E+03 -.500E+02 -.500E+02 -.644E+03 0.565E+02 0.238E+02 0.210E+02 -.644E+01 -.296E-04 -.319E-02 -.739E-03
-.451E+02 -.447E+03 0.680E+01 0.675E+02 0.468E+03 -.132E+02 -.225E+02 -.209E+02 0.641E+01 -.599E-03 0.640E-02 0.772E-04
-.371E+01 -.201E+03 -.167E+02 0.235E+01 0.199E+03 -.352E+00 0.139E+01 0.231E+01 0.170E+02 -.364E-02 0.149E-01 -.525E-02
0.262E+02 0.624E+03 0.506E+02 -.500E+02 -.644E+03 -.570E+02 0.238E+02 0.209E+02 0.637E+01 -.362E-04 -.349E-02 0.168E-03
0.260E+02 0.620E+03 -.505E+02 -.497E+02 -.640E+03 0.564E+02 0.237E+02 0.207E+02 -.594E+01 -.148E-04 -.268E-02 0.366E-03
0.401E+02 -.859E+02 0.313E+02 -.452E+02 0.868E+02 -.358E+02 0.510E+01 -.943E+00 0.449E+01 -.143E-03 0.106E-02 -.106E-03
-.412E+02 0.109E+03 -.307E+02 0.465E+02 -.110E+03 0.354E+02 -.528E+01 0.837E+00 -.466E+01 -.171E-04 -.379E-03 0.374E-04
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.111E+03 -.358E+02 -.531E+01 0.880E+00 0.470E+01 0.277E-05 -.525E-03 -.802E-04
0.420E+02 -.856E+02 -.287E+02 -.471E+02 0.868E+02 0.331E+02 0.513E+01 -.111E+01 -.443E+01 0.282E-04 0.107E-02 0.843E-05
0.500E+02 -.114E+03 -.453E+01 -.560E+02 0.119E+03 0.257E+01 0.599E+01 -.519E+01 0.202E+01 0.545E-03 0.124E-02 -.464E-03
-.416E+02 0.110E+03 -.309E+02 0.469E+02 -.111E+03 0.356E+02 -.530E+01 0.876E+00 -.470E+01 -.254E-04 -.539E-03 -.520E-04
-.413E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.350E+02 -.528E+01 0.873E+00 0.464E+01 -.188E-04 -.397E-03 0.807E-04
-.355E+02 -.116E+03 0.235E+02 0.409E+02 0.122E+03 -.238E+02 -.551E+01 -.586E+01 0.217E+00 0.208E-04 0.180E-02 0.440E-03
0.373E+02 -.824E+02 0.300E+02 -.424E+02 0.833E+02 -.344E+02 0.511E+01 -.959E+00 0.440E+01 -.161E-03 0.117E-02 -.105E-03
-.413E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.844E+00 -.467E+01 -.774E-05 -.387E-03 0.417E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.880E+00 0.470E+01 -.801E-05 -.527E-03 -.784E-04
0.346E+02 -.855E+02 -.331E+02 -.397E+02 0.866E+02 0.375E+02 0.503E+01 -.104E+01 -.444E+01 -.213E-03 0.109E-02 0.113E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.531E+01 0.873E+00 -.470E+01 -.214E-05 -.544E-03 -.347E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.850E+00 0.465E+01 -.880E-05 -.399E-03 0.630E-04
0.576E+01 -.617E+02 -.232E+01 -.507E+01 0.580E+02 0.117E+01 -.890E+00 0.515E+01 0.145E+01 0.190E-02 -.470E-02 -.247E-02
0.173E+02 -.490E+03 -.286E+02 -.192E+02 0.501E+03 0.303E+02 0.206E+01 -.101E+02 -.179E+01 0.550E-02 0.521E-02 -.628E-02
-.215E+03 -.754E+03 -.728E+02 0.258E+03 0.768E+03 0.663E+02 -.428E+02 -.137E+02 0.646E+01 -.781E-02 0.780E-02 -.742E-02
-.272E+01 -.757E+03 0.352E+03 0.109E+02 0.775E+03 -.399E+03 -.822E+01 -.175E+02 0.460E+02 0.602E-02 0.923E-02 0.117E-01
0.479E+02 -.782E+03 -.336E+03 -.587E+02 0.798E+03 0.380E+03 0.107E+02 -.163E+02 -.440E+02 -.225E-02 0.413E-02 -.116E-01
0.195E+03 -.744E+03 0.382E+02 -.235E+03 0.756E+03 -.291E+02 0.398E+02 -.118E+02 -.919E+01 0.698E-02 0.746E-02 0.392E-02
0.854E+02 -.851E+03 -.122E+03 -.909E+02 0.891E+03 0.131E+03 0.531E+01 -.409E+02 -.861E+01 0.550E-02 -.121E-01 -.762E-02
-.156E+03 -.812E+03 0.213E+03 0.158E+03 0.816E+03 -.216E+03 -.226E+01 -.486E+01 0.259E+01 -.303E-02 -.109E-01 0.629E-02
-----------------------------------------------------------------------------------------------
-.704E+02 0.516E+02 0.203E+02 -.227E-12 -.148E-11 0.199E-12 0.704E+02 -.517E+02 -.203E+02 0.127E-01 0.931E-01 -.163E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50072 7.77831 0.68217 0.000983 -0.006675 0.001288
6.50352 9.75372 4.81762 0.015571 -0.005038 0.016908
0.75305 7.77504 2.09145 0.000982 0.003609 0.003611
0.75438 9.70337 3.44530 0.007413 0.002262 -0.008251
6.55532 13.70877 4.73401 0.031744 0.027174 0.011062
0.79589 13.61199 3.33132 0.018089 -0.008090 0.011387
6.50510 11.60715 0.70854 0.025747 0.068422 -0.056753
6.47483 5.80741 4.79229 0.001245 -0.003035 -0.002346
0.76167 11.60779 2.08980 0.013023 0.014622 0.029282
0.72659 5.78837 3.40193 0.001958 0.000230 0.000271
2.56180 16.68607 5.69661 0.140505 -0.115411 0.034699
6.50380 7.79188 6.11782 -0.000983 0.005516 -0.004542
6.50653 9.71514 10.17576 -0.001823 -0.009845 0.007612
0.75589 7.80247 7.51931 0.004336 0.016200 -0.000607
0.76179 9.78036 8.80707 0.004687 0.053532 -0.036957
6.50645 13.60830 10.28536 -0.009399 0.012931 -0.027209
0.76276 13.72202 8.91764 0.073224 0.074621 -0.013402
6.51364 11.75187 6.08846 0.005529 -0.004428 0.059724
6.47521 5.78719 10.21663 -0.003311 -0.003383 0.000954
0.75880 11.78348 7.51369 0.011508 -0.046180 -0.022500
0.72819 5.80905 8.83048 0.000410 -0.002890 0.006140
2.66932 7.77732 0.68262 -0.000240 0.000660 0.002455
2.67439 9.75025 4.81284 -0.015959 0.043443 0.035357
4.58534 7.77814 2.09093 -0.002605 -0.015457 -0.001883
4.59183 9.70306 3.44599 -0.013682 0.013348 -0.012685
2.71808 13.70424 4.72174 -0.039608 -0.447632 -0.264046
4.64128 13.63675 3.34384 -0.017816 -0.037598 0.005547
2.68588 11.60681 0.72033 -0.012544 -0.002937 -0.015322
2.64326 5.80136 4.79070 0.001300 0.003112 -0.005542
4.60188 11.61953 2.10852 -0.004084 0.022921 -0.001927
4.55921 5.79158 3.40138 0.001918 -0.005763 0.004815
2.66979 7.78682 6.11613 0.004042 0.028494 -0.010741
2.67831 9.71786 10.18164 -0.001315 -0.012275 -0.002343
4.58643 7.79696 7.51562 -0.000573 0.010149 0.006594
4.59202 9.77196 8.80323 -0.008030 0.001127 -0.006088
2.66594 13.59429 10.30510 0.097484 -0.017465 0.034681
4.57000 13.69149 8.90915 0.013835 -0.118348 0.110238
2.67846 11.74907 6.09635 -0.009915 0.047278 0.009582
2.64338 5.78643 10.21766 0.003524 -0.003278 -0.003423
4.59865 11.76067 7.50672 -0.027898 0.016193 -0.021993
4.55902 5.80580 8.83016 0.001917 -0.001285 0.000989
4.60519 16.73329 8.01417 0.167120 -0.271963 0.095403
2.74464 15.05535 5.61406 -0.197202 -0.147426 0.274173
0.85607 14.93006 2.29248 -0.019687 0.012907 -0.009174
2.55865 4.50428 5.86514 0.002259 0.005373 0.000240
0.64067 4.48085 2.33994 0.002020 -0.000843 0.002031
2.77793 14.90816 0.50465 -0.032096 -0.000579 0.025075
0.99590 15.17807 8.16633 -0.174260 -0.162289 0.042081
2.55723 4.48191 0.44569 0.002645 -0.000774 -0.000283
0.64298 4.52333 7.74287 0.002868 -0.003468 0.000401
6.53491 15.04796 5.69867 0.024445 -0.091669 0.014687
4.70603 14.93578 2.28889 0.005211 0.029340 -0.046778
6.38914 4.51167 5.86827 0.001102 0.000556 -0.000933
4.47460 4.48428 2.33914 0.001750 -0.000706 0.001678
6.60440 14.92568 0.48312 -0.019666 0.039392 0.042795
4.55410 15.08239 8.06013 0.025973 -0.028887 -0.040292
6.39000 4.48306 0.44508 0.001230 -0.002122 -0.001567
4.47356 4.51772 7.74512 0.002876 -0.000466 0.001280
0.09229 15.03259 1.63891 -0.003182 -0.004964 0.007596
7.15007 4.42542 6.51952 0.001349 -0.004837 -0.000495
1.39991 4.38948 1.68917 0.000099 -0.004802 -0.000235
2.01054 15.03461 1.14881 0.015747 0.023552 0.005132
0.25626 15.77461 7.93262 -0.018811 0.015003 0.061090
7.14860 4.39204 1.09689 0.000753 -0.004493 -0.000740
1.40530 4.43185 7.09400 0.001383 -0.007349 -0.001583
7.22612 15.74293 5.64977 -0.052736 0.084948 -0.054928
3.93386 15.04045 1.64328 0.004216 0.007872 0.024169
3.31879 4.41724 6.51692 0.002429 -0.003146 0.000106
5.23314 4.39282 1.68745 0.000548 -0.003491 0.000944
5.84122 15.04341 1.13738 0.006703 0.009438 -0.012762
3.31641 4.39140 1.09670 0.000870 -0.004564 0.000542
5.23532 4.42951 7.09502 0.001812 -0.006534 -0.000918
3.35662 18.84686 7.07653 -0.203180 1.430052 0.289151
3.55744 17.30930 6.86220 0.139025 0.689299 -0.106494
6.15180 17.08757 7.81493 0.215214 0.058159 -0.063632
2.77454 17.17105 4.21630 -0.050815 0.303812 -0.643583
4.26239 17.22555 9.49020 -0.057556 0.077714 0.099251
0.98996 16.93240 5.99952 -0.036180 0.002424 -0.092929
3.19864 19.82678 7.32727 -0.106977 -0.905273 0.086938
4.55648 18.91462 5.49371 0.031510 -0.728024 0.127934
-----------------------------------------------------------------------------------
total drift: 0.019218 -0.002863 -0.002450
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1009713537 eV
energy without entropy= -444.0341462622 energy(sigma->0) = -444.07869632
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.925 0.057 1.706
2 0.723 0.927 0.061 1.711
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.706 0.921 0.166 1.792
6 0.712 0.920 0.152 1.784
7 0.726 0.936 0.059 1.722
8 0.706 0.915 0.149 1.770
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.149 1.771
11 0.630 0.970 0.501 2.101
12 0.725 0.926 0.057 1.708
13 0.723 0.932 0.062 1.718
14 0.725 0.924 0.057 1.706
15 0.724 0.920 0.060 1.704
16 0.712 0.919 0.152 1.783
17 0.706 0.919 0.164 1.789
18 0.726 0.918 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.911 0.054 1.692
21 0.706 0.915 0.149 1.771
22 0.725 0.925 0.057 1.706
23 0.723 0.924 0.061 1.708
24 0.725 0.925 0.057 1.707
25 0.723 0.933 0.063 1.719
26 0.704 0.923 0.181 1.808
27 0.712 0.919 0.153 1.785
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.149 1.770
30 0.726 0.937 0.059 1.722
31 0.706 0.916 0.149 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.712 0.925 0.153 1.790
37 0.704 0.919 0.176 1.798
38 0.726 0.914 0.054 1.695
39 0.706 0.917 0.149 1.772
40 0.726 0.915 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.627 0.963 0.495 2.085
43 1.238 2.981 0.005 4.224
44 1.247 2.936 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 2.936 0.009 4.193
48 1.246 2.938 0.010 4.194
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.943 0.010 4.197
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.192
56 1.237 2.971 0.005 4.214
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
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 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.121 0.006 0.000 0.127
74 0.992 2.138 0.006 3.136
75 1.472 3.756 0.005 5.233
76 1.475 3.758 0.006 5.239
77 1.474 3.751 0.006 5.231
78 1.472 3.756 0.005 5.232
79 1.475 3.715 0.005 5.195
80 1.495 3.570 0.000 5.065
--------------------------------------------------
tot 61.82 110.42 5.06 177.31
total amount of memory used by VASP MPI-rank0 810210. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9195. 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): 821.796
User time (sec): 819.924
System time (sec): 1.872
Elapsed time (sec): 821.900
Maximum memory used (kb): 1587940.
Average memory used (kb): N/A
Minor page faults: 171643
Major page faults: 0
Voluntary context switches: 8967