./iterations/neb0_image02_iter25_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 13:44:48
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 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.35 25 2.36 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 0.436- 51 1.66 6 2.36 27 2.36 18 2.39
6 0.104 0.537 0.308- 44 1.69 5 2.36 9 2.36 26 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.337 0.657 0.524- 76 1.59 43 1.62 78 1.62 74 1.68
12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.848 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36
17 0.098 0.541 0.823- 48 1.67 16 2.35 36 2.36 20 2.41
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.41
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.36 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.540 0.434- 43 1.64 27 2.36 6 2.36 38 2.39
27 0.606 0.538 0.308- 52 1.68 26 2.36 5 2.36 30 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.600 0.458 0.194- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 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 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 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 2.36 39 2.36 34 2.39
42 0.602 0.659 0.742- 77 1.60 75 1.62 56 1.62 74 1.68
43 0.363 0.594 0.519- 11 1.62 26 1.64
44 0.112 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.119 0.598 0.747- 63 0.94 17 1.67
49 0.333 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.522- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.592 0.595 0.742- 42 1.62 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.027 0.622 0.736- 48 0.94
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.943 0.621 0.521- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.593 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 0.456 0.724 0.639- 74 1.04
74 0.464 0.683 0.636- 73 1.04 42 1.68 11 1.68
75 0.806 0.674 0.721- 42 1.62
76 0.378 0.679 0.390- 11 1.59
77 0.559 0.681 0.877- 42 1.60
78 0.131 0.670 0.546- 11 1.62
79 0.433 0.792 0.660- 80 1.66
80 0.571 0.779 0.547- 79 1.66
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)
0.848091290 0.306888210 0.063195940
0.848401760 0.385083110 0.444696780
0.097983400 0.306846070 0.193046340
0.098210320 0.383032280 0.317936290
0.854811140 0.541091460 0.435595760
0.103515590 0.537269380 0.308197600
0.848855500 0.458169800 0.065279720
0.844557810 0.229082800 0.442038100
0.099303440 0.458243850 0.192903300
0.094506200 0.228388610 0.314152470
0.337100510 0.657357450 0.524070870
0.848329760 0.307502880 0.564415200
0.849151890 0.383352920 0.939019600
0.098289640 0.307772530 0.693531980
0.099224900 0.385754880 0.812153960
0.848292530 0.536946550 0.948942710
0.098416250 0.541388620 0.823208470
0.849917910 0.463947540 0.562367840
0.844622510 0.228320700 0.942668030
0.098831750 0.464395500 0.692892790
0.094628540 0.229159000 0.814962950
0.347980050 0.306863030 0.063246390
0.348697350 0.384814730 0.444250640
0.598037710 0.306853850 0.192898850
0.598854930 0.383000950 0.317767900
0.354980800 0.540112280 0.434262010
0.605578280 0.537660000 0.308113640
0.349917040 0.458113610 0.066100460
0.344617840 0.228920850 0.441941520
0.600050510 0.458437450 0.193696600
0.594580770 0.228405390 0.314018660
0.348121640 0.307297870 0.564406710
0.349007130 0.383390520 0.939393900
0.598235480 0.307647260 0.693335230
0.599052400 0.385551210 0.812369850
0.348346760 0.536613800 0.950127440
0.596888430 0.539859550 0.823564470
0.349501800 0.463476290 0.563243740
0.344502220 0.228299110 0.942763110
0.599938100 0.464065540 0.692591490
0.594548980 0.229085500 0.815023600
0.602312340 0.658609930 0.742239800
0.362647220 0.593933880 0.518508650
0.111621400 0.589572660 0.212204490
0.333650980 0.177714250 0.541373820
0.083406310 0.176721660 0.215986430
0.361653110 0.588669200 0.046302590
0.118905120 0.598214930 0.746699620
0.333471920 0.176696410 0.041103570
0.083669370 0.178226440 0.714762680
0.847604020 0.595178760 0.521544520
0.613823620 0.589338360 0.210767050
0.833552990 0.177942730 0.541646280
0.583642310 0.176725110 0.215890160
0.862219560 0.589281260 0.044472080
0.592002160 0.594671130 0.742341880
0.833658800 0.176748370 0.041075850
0.583552500 0.178135360 0.714880540
0.011914070 0.593280170 0.151841150
0.932848620 0.174657580 0.601815180
0.182469760 0.173238310 0.155856640
0.261712470 0.593325980 0.106053280
0.026992700 0.622110580 0.736280580
0.932608420 0.173321330 0.101344260
0.183058480 0.174803630 0.654739100
0.942636960 0.621019720 0.520587850
0.512976290 0.593328350 0.151253660
0.432829960 0.174412460 0.601607530
0.682613350 0.173257760 0.155670930
0.762320620 0.593450300 0.104634830
0.432516550 0.173236660 0.101263890
0.682930930 0.174794260 0.654798190
0.456334400 0.723679730 0.639483770
0.463633550 0.682514070 0.636238120
0.805514080 0.673626020 0.721379250
0.378241610 0.679464960 0.389667290
0.558868810 0.681024570 0.876707760
0.131338360 0.669637380 0.546122800
0.433172980 0.792448420 0.660190840
0.570635090 0.778958720 0.546521500
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)
0.84809129 0.30688821 0.06319594
0.84840176 0.38508311 0.44469678
0.09798340 0.30684607 0.19304634
0.09821032 0.38303228 0.31793629
0.85481114 0.54109146 0.43559576
0.10351559 0.53726938 0.30819760
0.84885550 0.45816980 0.06527972
0.84455781 0.22908280 0.44203810
0.09930344 0.45824385 0.19290330
0.09450620 0.22838861 0.31415247
0.33710051 0.65735745 0.52407087
0.84832976 0.30750288 0.56441520
0.84915189 0.38335292 0.93901960
0.09828964 0.30777253 0.69353198
0.09922490 0.38575488 0.81215396
0.84829253 0.53694655 0.94894271
0.09841625 0.54138862 0.82320847
0.84991791 0.46394754 0.56236784
0.84462251 0.22832070 0.94266803
0.09883175 0.46439550 0.69289279
0.09462854 0.22915900 0.81496295
0.34798005 0.30686303 0.06324639
0.34869735 0.38481473 0.44425064
0.59803771 0.30685385 0.19289885
0.59885493 0.38300095 0.31776790
0.35498080 0.54011228 0.43426201
0.60557828 0.53766000 0.30811364
0.34991704 0.45811361 0.06610046
0.34461784 0.22892085 0.44194152
0.60005051 0.45843745 0.19369660
0.59458077 0.22840539 0.31401866
0.34812164 0.30729787 0.56440671
0.34900713 0.38339052 0.93939390
0.59823548 0.30764726 0.69333523
0.59905240 0.38555121 0.81236985
0.34834676 0.53661380 0.95012744
0.59688843 0.53985955 0.82356447
0.34950180 0.46347629 0.56324374
0.34450222 0.22829911 0.94276311
0.59993810 0.46406554 0.69259149
0.59454898 0.22908550 0.81502360
0.60231234 0.65860993 0.74223980
0.36264722 0.59393388 0.51850865
0.11162140 0.58957266 0.21220449
0.33365098 0.17771425 0.54137382
0.08340631 0.17672166 0.21598643
0.36165311 0.58866920 0.04630259
0.11890512 0.59821493 0.74669962
0.33347192 0.17669641 0.04110357
0.08366937 0.17822644 0.71476268
0.84760402 0.59517876 0.52154452
0.61382362 0.58933836 0.21076705
0.83355299 0.17794273 0.54164628
0.58364231 0.17672511 0.21589016
0.86221956 0.58928126 0.04447208
0.59200216 0.59467113 0.74234188
0.83365880 0.17674837 0.04107585
0.58355250 0.17813536 0.71488054
0.01191407 0.59328017 0.15184115
0.93284862 0.17465758 0.60181518
0.18246976 0.17323831 0.15585664
0.26171247 0.59332598 0.10605328
0.02699270 0.62211058 0.73628058
0.93260842 0.17332133 0.10134426
0.18305848 0.17480363 0.65473910
0.94263696 0.62101972 0.52058785
0.51297629 0.59332835 0.15125366
0.43282996 0.17441246 0.60160753
0.68261335 0.17325776 0.15567093
0.76232062 0.59345030 0.10463483
0.43251655 0.17323666 0.10126389
0.68293093 0.17479426 0.65479819
0.45633440 0.72367973 0.63948377
0.46363355 0.68251407 0.63623812
0.80551408 0.67362602 0.72137925
0.37824161 0.67946496 0.38966729
0.55886881 0.68102457 0.87670776
0.13133836 0.66963738 0.54612280
0.43317298 0.79244842 0.66019084
0.57063509 0.77895872 0.54652150
position of ions in cartesian coordinates (Angst):
6.49900836 7.77231218 0.68487083
6.50138753 9.75269186 4.81929463
0.75085659 7.77124494 2.09209338
0.75259550 9.70075213 3.44555824
6.55050325 13.70379053 4.72066451
0.79325032 13.60699177 3.34001752
6.50486458 11.60369999 0.70745330
6.47193095 5.80179681 4.79048182
0.76097219 11.60557539 2.09054322
0.72421046 5.78421561 3.40455200
2.58323492 16.64836625 5.67949228
6.50083578 7.78787944 6.11671427
6.50713585 9.70887272 10.17639955
0.75320334 7.79470865 7.51598639
0.76037033 9.76970524 8.80152362
6.50055049 13.59881571 10.28393887
0.75417357 13.71131647 8.92132422
6.51300594 11.75002819 6.09452650
6.47242676 5.78249571 10.21593853
0.75735758 11.76137331 7.50905932
0.72514796 5.80372667 8.83196538
2.66660592 7.77167447 0.68541757
2.67210266 9.74589481 4.81445969
4.58282278 7.77144198 2.09049499
4.58908521 9.69995866 3.44373335
2.72025337 13.67899163 4.70621031
4.64060692 13.61688469 3.33910763
2.68144927 11.60227691 0.71634787
2.64084097 5.79769523 4.78943516
4.59824706 11.61047855 2.09914042
4.55633190 5.78464059 3.40310186
2.66769094 7.78268732 6.11662226
2.67447654 9.70982499 10.18045594
4.58433831 7.79153604 7.51385415
4.59059845 9.76454705 8.80386328
2.66941606 13.59038842 10.29677810
4.57401573 13.67259094 8.92518229
2.67826724 11.73809322 6.10401885
2.63995496 5.78194892 10.21696894
4.59738565 11.75301668 7.50579405
4.55608829 5.80186519 8.83262266
4.61557969 16.68008681 8.04384569
2.77900191 15.04208823 5.61921305
0.85536595 14.93163510 2.29971523
2.55680082 4.50082664 5.86700884
0.63915089 4.47568811 2.34070110
2.77138395 14.90875389 0.50179321
0.91118183 15.15051096 8.09217792
2.55542867 4.47504862 0.44545008
0.64116675 4.51379846 7.74606900
6.49527437 15.07361631 5.65211356
4.70379178 14.92570117 2.28413732
6.38759992 4.50661317 5.86996156
4.47250939 4.47577548 2.33965780
6.60727471 14.92425505 0.48195549
4.53657175 15.06075997 8.04495196
6.38841075 4.47636457 0.44514967
4.47182116 4.51149175 7.74734628
0.09129871 15.02553224 1.64554202
7.14851226 4.42341280 6.52202758
1.39828402 4.38746809 1.68905893
2.00552883 15.02669243 1.14932697
0.20684776 15.75569697 7.97926408
7.14667158 4.38957067 1.09829410
1.40279544 4.42711169 7.09557786
7.22352129 15.72806963 5.64174588
3.93098861 15.02675246 1.63917524
3.31681927 4.41720484 6.51977722
5.23093436 4.38796068 1.68704634
5.84173914 15.02984099 1.13395486
3.31441757 4.38742630 1.09742310
5.23336801 4.42687439 7.09621823
3.49693614 18.32805758 6.93025188
3.55287026 17.28548784 6.89507793
6.17273495 17.06038731 7.81777449
2.89850328 17.20826547 4.22292574
4.28266758 17.24776446 9.50110994
1.00645899 16.95937021 5.91847478
3.31944786 20.06970717 7.15465978
4.37283376 19.72806433 5.92279559
--------------------------------------------------------------------------------------------------------
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 810211. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9196. 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 4217 (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) : 0.2090499E+04 (-0.1160904E+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 = 22069.65238386
-Hartree energ DENC = -36250.30387786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.83888803
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01855427
eigenvalues EBANDS = -538.79419503
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2090.49910617 eV
energy without entropy = 2090.48055189 energy(sigma->0) = 2090.49292141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2232300E+04 (-0.2144806E+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 = 22069.65238386
-Hartree energ DENC = -36250.30387786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.83888803
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00684556
eigenvalues EBANDS = -2771.08228963
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.80069715 eV
energy without entropy = -141.80754271 energy(sigma->0) = -141.80297900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3203754E+03 (-0.3164208E+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 = 22069.65238386
-Hartree energ DENC = -36250.30387786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.83888803
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01399335
eigenvalues EBANDS = -3091.43687901
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.17612544 eV
energy without entropy = -462.16213209 energy(sigma->0) = -462.17146099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1366055E+02 (-0.1349391E+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 = 22069.65238386
-Hartree energ DENC = -36250.30387786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.83888803
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03031521
eigenvalues EBANDS = -3105.08111010
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.83667840 eV
energy without entropy = -475.80636318 energy(sigma->0) = -475.82657332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.5151993E+00 (-0.5148668E+00)
number of electron 325.9999880 magnetization
augmentation part 12.3649395 magnetization
Broyden mixing:
rms(total) = 0.43473E+01 rms(broyden)= 0.43442E+01
rms(prec ) = 0.45522E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36250.30387786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.83888803
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03053916
eigenvalues EBANDS = -3105.59608542
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.35187766 eV
energy without entropy = -476.32133850 energy(sigma->0) = -476.34169794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2017773E+02 (-0.1738282E+02)
number of electron 325.9999898 magnetization
augmentation part 7.8955326 magnetization
Broyden mixing:
rms(total) = 0.40850E+01 rms(broyden)= 0.40831E+01
rms(prec ) = 0.44826E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5448
0.5448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36638.17735627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.16966349
PAW double counting = 19969.82910091 -19301.44639091
entropy T*S EENTRO = 0.01892716
eigenvalues EBANDS = -2718.10234809
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.17414564 eV
energy without entropy = -456.19307280 energy(sigma->0) = -456.18045469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.3699408E+01 (-0.4282447E+01)
number of electron 325.9999896 magnetization
augmentation part 9.6286937 magnetization
Broyden mixing:
rms(total) = 0.22025E+01 rms(broyden)= 0.22000E+01
rms(prec ) = 0.23446E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7638
1.1630 0.3646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36677.36487228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.58915712
PAW double counting = 23633.68364160 -22963.25101086
entropy T*S EENTRO = -0.02170165
eigenvalues EBANDS = -2675.64420986
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.47473786 eV
energy without entropy = -452.45303621 energy(sigma->0) = -452.46750398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.7035751E+01 (-0.9836239E+00)
number of electron 325.9999897 magnetization
augmentation part 9.6633822 magnetization
Broyden mixing:
rms(total) = 0.12991E+01 rms(broyden)= 0.12989E+01
rms(prec ) = 0.14404E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1152
0.4054 0.9458 1.9946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36724.04990337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.46490220
PAW double counting = 29133.68358127 -28464.21772121
entropy T*S EENTRO = -0.00990229
eigenvalues EBANDS = -2625.84420117
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43898650 eV
energy without entropy = -445.42908422 energy(sigma->0) = -445.43568574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.2825891E+01 (-0.6226812E+01)
number of electron 325.9999883 magnetization
augmentation part 8.1427772 magnetization
Broyden mixing:
rms(total) = 0.20840E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.23401E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9117
1.8967 1.0069 0.3715 0.3715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36747.91961183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97715383
PAW double counting = 34878.56773263 -34210.29240588
entropy T*S EENTRO = -0.06070515
eigenvalues EBANDS = -2610.07129912
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.26487746 eV
energy without entropy = -448.20417231 energy(sigma->0) = -448.24464241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2495135E+01 (-0.2563603E+01)
number of electron 325.9999888 magnetization
augmentation part 8.8785708 magnetization
Broyden mixing:
rms(total) = 0.98877E+00 rms(broyden)= 0.98439E+00
rms(prec ) = 0.10265E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7530
1.9113 0.9973 0.3448 0.2557 0.2557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36755.41736759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.08815007
PAW double counting = 34614.69646785 -33945.83558730
entropy T*S EENTRO = 0.00314938
eigenvalues EBANDS = -2599.83881323
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76974274 eV
energy without entropy = -445.77289213 energy(sigma->0) = -445.77079254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1354519E+00 (-0.2684543E-01)
number of electron 325.9999887 magnetization
augmentation part 8.9229281 magnetization
Broyden mixing:
rms(total) = 0.95093E+00 rms(broyden)= 0.95075E+00
rms(prec ) = 0.99248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8064
1.8991 0.9304 0.6064 0.6064 0.3982 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36755.19347166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.23405281
PAW double counting = 34646.05497920 -33977.16933591
entropy T*S EENTRO = 0.00318034
eigenvalues EBANDS = -2600.09795367
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63429083 eV
energy without entropy = -445.63747117 energy(sigma->0) = -445.63535094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1938166E+00 (-0.1278203E-01)
number of electron 325.9999889 magnetization
augmentation part 8.8647323 magnetization
Broyden mixing:
rms(total) = 0.86039E+00 rms(broyden)= 0.86038E+00
rms(prec ) = 0.90366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0828
1.7815 1.7815 1.3100 1.3100 0.4659 0.4659 0.4647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36760.08213882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.70749037
PAW double counting = 34426.00111120 -33757.18766260
entropy T*S EENTRO = 0.00320925
eigenvalues EBANDS = -2595.41674169
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44047423 eV
energy without entropy = -445.44368347 energy(sigma->0) = -445.44154397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.8314091E-01 (-0.8569846E-01)
number of electron 325.9999887 magnetization
augmentation part 8.8320791 magnetization
Broyden mixing:
rms(total) = 0.61343E+00 rms(broyden)= 0.61322E+00
rms(prec ) = 0.66734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1103
2.4771 2.4771 0.9539 0.9539 0.4850 0.4850 0.5252 0.5252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36761.45505401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12630973
PAW double counting = 33765.79292923 -33096.81946693
entropy T*S EENTRO = 0.01894663
eigenvalues EBANDS = -2595.55525603
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35733331 eV
energy without entropy = -445.37627994 energy(sigma->0) = -445.36364885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1858975E+00 (-0.4502896E-01)
number of electron 325.9999890 magnetization
augmentation part 8.8086107 magnetization
Broyden mixing:
rms(total) = 0.59380E+00 rms(broyden)= 0.59359E+00
rms(prec ) = 0.64375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0288
2.3248 2.3248 0.8575 0.8575 0.8891 0.6639 0.4561 0.4561 0.4292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36764.07950840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.67327404
PAW double counting = 33846.18128549 -33177.12439594
entropy T*S EENTRO = 0.01382798
eigenvalues EBANDS = -2593.37017703
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17143580 eV
energy without entropy = -445.18526378 energy(sigma->0) = -445.17604513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.3723609E+00 (-0.2018093E-01)
number of electron 325.9999890 magnetization
augmentation part 8.8444076 magnetization
Broyden mixing:
rms(total) = 0.45243E+00 rms(broyden)= 0.45241E+00
rms(prec ) = 0.50312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9886
2.2757 2.2757 0.8585 0.8585 0.8549 0.8549 0.4715 0.4715 0.4826 0.4826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36763.28905646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12081618
PAW double counting = 34026.43364064 -33357.20594313
entropy T*S EENTRO = 0.00433625
eigenvalues EBANDS = -2593.39712646
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.79907491 eV
energy without entropy = -444.80341116 energy(sigma->0) = -444.80052032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1441465E+00 (-0.7672615E-02)
number of electron 325.9999889 magnetization
augmentation part 8.8913507 magnetization
Broyden mixing:
rms(total) = 0.40575E+00 rms(broyden)= 0.40574E+00
rms(prec ) = 0.45641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9828
2.5304 1.3976 1.3976 0.9894 0.9894 0.6989 0.6989 0.7108 0.4646 0.4646
0.4682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36763.64132397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95576865
PAW double counting = 34062.09260184 -33392.79647652
entropy T*S EENTRO = 0.01420977
eigenvalues EBANDS = -2592.81396624
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.65492841 eV
energy without entropy = -444.66913818 energy(sigma->0) = -444.65966500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) : 0.1903416E+00 (-0.2494899E-02)
number of electron 325.9999889 magnetization
augmentation part 8.9179084 magnetization
Broyden mixing:
rms(total) = 0.34360E+00 rms(broyden)= 0.34359E+00
rms(prec ) = 0.39132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1083
2.4870 1.9686 1.9686 1.1235 1.1235 0.9995 0.8144 0.8144 0.4753 0.4753
0.5249 0.5249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36767.91308626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88973442
PAW double counting = 34349.69974512 -33680.36749966
entropy T*S EENTRO = 0.00893574
eigenvalues EBANDS = -2588.31667427
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.46458685 eV
energy without entropy = -444.47352259 energy(sigma->0) = -444.46756543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1758012E-01 (-0.2793453E+00)
number of electron 325.9999895 magnetization
augmentation part 9.4379560 magnetization
Broyden mixing:
rms(total) = 0.87009E+00 rms(broyden)= 0.86253E+00
rms(prec ) = 0.93313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9884
2.4673 1.7733 1.7733 1.1751 1.0069 1.0069 0.6792 0.6792 0.6539 0.4695
0.4695 0.4829 0.2117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36776.56773660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55464192
PAW double counting = 34633.97392559 -33964.50869813
entropy T*S EENTRO = -0.06449528
eigenvalues EBANDS = -2579.36890230
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44700673 eV
energy without entropy = -444.38251145 energy(sigma->0) = -444.42550830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.3002568E+00 (-0.1084154E+00)
number of electron 325.9999891 magnetization
augmentation part 9.1680675 magnetization
Broyden mixing:
rms(total) = 0.16929E+00 rms(broyden)= 0.16075E+00
rms(prec ) = 0.16417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9411
2.4592 1.8353 1.8353 1.1562 0.9001 0.9001 0.7010 0.7010 0.6640 0.4687
0.4687 0.4768 0.3045 0.3045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36774.21907464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57790051
PAW double counting = 34749.76081812 -34080.27651455
entropy T*S EENTRO = -0.02062621
eigenvalues EBANDS = -2581.50351119
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14674988 eV
energy without entropy = -444.12612367 energy(sigma->0) = -444.13987448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.9225021E-01 (-0.2107363E-02)
number of electron 325.9999890 magnetization
augmentation part 9.1333984 magnetization
Broyden mixing:
rms(total) = 0.97727E-01 rms(broyden)= 0.95936E-01
rms(prec ) = 0.10068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0019
2.4212 1.9605 1.9605 0.9927 0.9927 1.2485 1.0080 1.0080 0.5731 0.5731
0.6199 0.4666 0.4666 0.4735 0.2637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36773.72854424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51087231
PAW double counting = 34779.70484911 -34110.21842788
entropy T*S EENTRO = -0.02077155
eigenvalues EBANDS = -2582.02123590
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23900009 eV
energy without entropy = -444.21822854 energy(sigma->0) = -444.23207624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1845770E-01 (-0.1313385E-02)
number of electron 325.9999890 magnetization
augmentation part 9.1335454 magnetization
Broyden mixing:
rms(total) = 0.47861E-01 rms(broyden)= 0.47541E-01
rms(prec ) = 0.57356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0664
2.2137 2.2137 2.3814 1.9268 1.0042 1.0042 1.0892 1.0892 0.6615 0.6615
0.5755 0.5755 0.4689 0.4689 0.4651 0.2637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36773.75780360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39232929
PAW double counting = 34818.59988598 -34149.04784744
entropy T*S EENTRO = -0.02186959
eigenvalues EBANDS = -2581.95641051
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25745779 eV
energy without entropy = -444.23558820 energy(sigma->0) = -444.25016793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.4375683E-02 (-0.1035528E-02)
number of electron 325.9999890 magnetization
augmentation part 9.1545934 magnetization
Broyden mixing:
rms(total) = 0.51289E-01 rms(broyden)= 0.51232E-01
rms(prec ) = 0.53491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0840
2.1657 2.1657 2.5140 2.2161 0.9806 0.9806 1.1290 1.1290 0.8285 0.8285
0.5966 0.5966 0.6279 0.4670 0.4670 0.4713 0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36777.03956720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35868055
PAW double counting = 34931.23835355 -34261.65037825
entropy T*S EENTRO = -0.01941247
eigenvalues EBANDS = -2578.67501636
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25308211 eV
energy without entropy = -444.23366964 energy(sigma->0) = -444.24661128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3064766E-02 (-0.3856050E-03)
number of electron 325.9999890 magnetization
augmentation part 9.1654873 magnetization
Broyden mixing:
rms(total) = 0.24613E-01 rms(broyden)= 0.24530E-01
rms(prec ) = 0.25430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0435
2.1755 2.1755 2.5199 2.1412 0.9798 0.9798 1.1606 1.1606 0.8361 0.8361
0.5826 0.5826 0.6247 0.4667 0.4667 0.4727 0.2632 0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36778.99915432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41801074
PAW double counting = 34914.50003215 -34244.91764663
entropy T*S EENTRO = -0.01896988
eigenvalues EBANDS = -2576.77267700
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25614687 eV
energy without entropy = -444.23717700 energy(sigma->0) = -444.24982358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1223876E-02 (-0.4351632E-04)
number of electron 325.9999890 magnetization
augmentation part 9.1614273 magnetization
Broyden mixing:
rms(total) = 0.23085E-01 rms(broyden)= 0.23084E-01
rms(prec ) = 0.24238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0540
2.1837 2.1837 2.5383 1.8733 0.9882 0.9882 1.1756 1.1756 0.8984 0.8984
0.7878 0.7878 0.6165 0.6165 0.6460 0.4674 0.4674 0.4700 0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36779.57504093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44213532
PAW double counting = 34919.03583004 -34249.46229055
entropy T*S EENTRO = -0.01893231
eigenvalues EBANDS = -2576.21333038
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25737075 eV
energy without entropy = -444.23843844 energy(sigma->0) = -444.25105998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.4428254E-03 (-0.7979967E-05)
number of electron 325.9999890 magnetization
augmentation part 9.1613421 magnetization
Broyden mixing:
rms(total) = 0.19447E-01 rms(broyden)= 0.19444E-01
rms(prec ) = 0.20359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1394
2.1643 2.1643 2.5266 2.5266 1.7462 1.7462 0.9936 0.9936 0.9425 0.9425
0.9442 0.9442 0.6091 0.6091 0.6338 0.6338 0.4674 0.4674 0.4699 0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36780.15063290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45439036
PAW double counting = 34936.84912590 -34267.28024042
entropy T*S EENTRO = -0.01891197
eigenvalues EBANDS = -2575.64580262
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25781358 eV
energy without entropy = -444.23890161 energy(sigma->0) = -444.25150959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2335667E-02 (-0.1533559E-03)
number of electron 325.9999890 magnetization
augmentation part 9.1660725 magnetization
Broyden mixing:
rms(total) = 0.18575E-01 rms(broyden)= 0.18373E-01
rms(prec ) = 0.19936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
3.1180 2.1545 2.1545 2.5131 1.5091 1.5091 0.9946 0.9946 1.1045 1.1045
0.8027 0.8027 0.8712 0.6123 0.6123 0.4674 0.4674 0.6516 0.6516 0.4700
0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36782.89281094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52781304
PAW double counting = 34947.04802594 -34277.49834501
entropy T*S EENTRO = -0.02012262
eigenvalues EBANDS = -2572.95896772
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26014924 eV
energy without entropy = -444.24002662 energy(sigma->0) = -444.25344170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.9624408E-04 (-0.3503112E-04)
number of electron 325.9999890 magnetization
augmentation part 9.1657430 magnetization
Broyden mixing:
rms(total) = 0.18239E-01 rms(broyden)= 0.18225E-01
rms(prec ) = 0.20098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1049
3.1516 2.1551 2.1551 2.4748 1.5010 1.5010 0.9956 0.9956 1.0912 1.0912
0.8792 0.8792 0.8337 0.6085 0.6085 0.6320 0.6320 0.4674 0.4674 0.2633
0.4701 0.4539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36783.27501458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52663042
PAW double counting = 34949.07229487 -34279.52001586
entropy T*S EENTRO = -0.02032320
eigenvalues EBANDS = -2572.57807520
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26024549 eV
energy without entropy = -444.23992229 energy(sigma->0) = -444.25347109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.8055702E-04 (-0.3483478E-05)
number of electron 325.9999890 magnetization
augmentation part 9.1663813 magnetization
Broyden mixing:
rms(total) = 0.18152E-01 rms(broyden)= 0.18151E-01
rms(prec ) = 0.20131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1265
3.3329 2.1577 2.1577 2.5698 0.9978 0.9978 1.1903 1.1903 1.3808 1.1256
1.1256 1.1868 0.7990 0.7990 0.6160 0.6160 0.4674 0.4674 0.6840 0.6840
0.4700 0.6299 0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36783.34966887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52472078
PAW double counting = 34945.90778315 -34276.35521061
entropy T*S EENTRO = -0.02036923
eigenvalues EBANDS = -2572.50167822
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26016493 eV
energy without entropy = -444.23979570 energy(sigma->0) = -444.25337519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2014866E-03 (-0.6658435E-05)
number of electron 325.9999890 magnetization
augmentation part 9.1653486 magnetization
Broyden mixing:
rms(total) = 0.12990E-01 rms(broyden)= 0.12983E-01
rms(prec ) = 0.14570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1624
3.2754 2.6178 2.1444 2.1444 2.0721 2.0721 0.9955 0.9955 1.1507 1.1507
0.9335 0.9335 0.9272 0.9272 0.7755 0.6118 0.6118 0.4674 0.4674 0.6327
0.6327 0.6258 0.4700 0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36783.60267581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52022680
PAW double counting = 34937.32294364 -34267.76930638
entropy T*S EENTRO = -0.02002647
eigenvalues EBANDS = -2572.24578627
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26036642 eV
energy without entropy = -444.24033995 energy(sigma->0) = -444.25369093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2578217E-03 (-0.7167066E-05)
number of electron 325.9999890 magnetization
augmentation part 9.1619030 magnetization
Broyden mixing:
rms(total) = 0.32831E-02 rms(broyden)= 0.30768E-02
rms(prec ) = 0.35578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1588
3.2563 2.6356 2.1475 2.1475 2.1143 2.1143 0.9958 0.9958 1.1223 1.1223
1.0141 1.0141 0.9670 0.9670 0.7569 0.7569 0.6150 0.6150 0.4674 0.4674
0.6659 0.6659 0.4700 0.6114 0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36783.67374560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51429753
PAW double counting = 34925.83109143 -34256.27644538
entropy T*S EENTRO = -0.01934056
eigenvalues EBANDS = -2572.17073973
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26062424 eV
energy without entropy = -444.24128368 energy(sigma->0) = -444.25417738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1996727E-03 (-0.2464618E-05)
number of electron 325.9999890 magnetization
augmentation part 9.1622215 magnetization
Broyden mixing:
rms(total) = 0.39219E-02 rms(broyden)= 0.39211E-02
rms(prec ) = 0.45216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2086
4.1825 2.1474 2.1474 2.5067 2.1192 1.6400 1.6400 1.3912 1.3912 0.9950
0.9950 1.0822 1.0822 0.9755 0.7997 0.7997 0.6146 0.6146 0.4674 0.4674
0.6587 0.6587 0.6568 0.6568 0.4700 0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36783.81664452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51654807
PAW double counting = 34926.84031291 -34257.28686559
entropy T*S EENTRO = -0.01940773
eigenvalues EBANDS = -2572.02902513
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26082391 eV
energy without entropy = -444.24141619 energy(sigma->0) = -444.25435467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1105505E-03 (-0.5279680E-05)
number of electron 325.9999890 magnetization
augmentation part 9.1620398 magnetization
Broyden mixing:
rms(total) = 0.59463E-02 rms(broyden)= 0.59452E-02
rms(prec ) = 0.65585E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2031
4.6764 2.6011 2.1475 2.1475 2.1427 1.4221 1.4221 1.4738 1.4738 0.9952
0.9952 1.1092 1.1092 0.8249 0.8249 0.8370 0.6929 0.6929 0.6152 0.6152
0.4674 0.4674 0.6963 0.6963 0.4700 0.6055 0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36784.12771197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52366416
PAW double counting = 34928.52223529 -34258.97062751
entropy T*S EENTRO = -0.01947712
eigenvalues EBANDS = -2571.72327537
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26093446 eV
energy without entropy = -444.24145734 energy(sigma->0) = -444.25444209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.1496363E-04 (-0.7129895E-06)
number of electron 325.9999890 magnetization
augmentation part 9.1617906 magnetization
Broyden mixing:
rms(total) = 0.52225E-02 rms(broyden)= 0.52224E-02
rms(prec ) = 0.58186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2301
4.9791 2.1465 2.1465 2.4813 2.4813 1.7461 1.7461 0.9951 0.9951 1.1278
1.1278 1.2681 1.2681 0.9858 0.9858 0.7489 0.7489 0.6156 0.6156 0.4674
0.4674 0.7647 0.7647 0.7002 0.7002 0.6355 0.4700 0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36784.17615358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52261605
PAW double counting = 34929.98999172 -34260.43809476
entropy T*S EENTRO = -0.01944673
eigenvalues EBANDS = -2571.67412019
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26094943 eV
energy without entropy = -444.24150269 energy(sigma->0) = -444.25446718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1705775E-04 (-0.7933348E-06)
number of electron 325.9999890 magnetization
augmentation part 9.1611589 magnetization
Broyden mixing:
rms(total) = 0.30449E-02 rms(broyden)= 0.30370E-02
rms(prec ) = 0.34152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2535
5.4049 2.1477 2.1477 2.5839 2.5182 1.7291 1.7291 1.4721 1.4721 0.9949
0.9949 1.1083 1.1083 1.0574 1.0574 0.9033 0.9033 0.7589 0.7589 0.6151
0.6151 0.4674 0.4674 0.4700 0.6698 0.6698 0.6311 0.6311 0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36784.18075526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52115865
PAW double counting = 34929.36346738 -34259.81095569
entropy T*S EENTRO = -0.01932617
eigenvalues EBANDS = -2571.66881346
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26096648 eV
energy without entropy = -444.24164031 energy(sigma->0) = -444.25452443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.3540202E-04 (-0.5373996E-06)
number of electron 325.9999890 magnetization
augmentation part 9.1602969 magnetization
Broyden mixing:
rms(total) = 0.84599E-03 rms(broyden)= 0.80142E-03
rms(prec ) = 0.94626E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
5.8524 2.6952 2.1483 2.1483 2.2778 2.2778 1.5252 1.5252 0.9950 0.9950
1.0960 1.0960 1.3476 1.2235 1.2235 0.9213 0.9213 0.8723 0.7736 0.7736
0.6154 0.6154 0.4674 0.4674 0.6919 0.6919 0.6495 0.6495 0.4700 0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36784.19791046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51973771
PAW double counting = 34928.05901750 -34258.50594871
entropy T*S EENTRO = -0.01921792
eigenvalues EBANDS = -2571.65093807
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26100188 eV
energy without entropy = -444.24178396 energy(sigma->0) = -444.25459591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.1968453E-04 (-0.2863808E-06)
number of electron 325.9999890 magnetization
augmentation part 9.1598623 magnetization
Broyden mixing:
rms(total) = 0.64424E-03 rms(broyden)= 0.62020E-03
rms(prec ) = 0.64310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3186
6.5442 2.8715 2.8715 2.1486 2.1486 2.4958 1.3879 1.3879 1.3872 1.3872
0.9949 0.9949 1.1207 1.1207 1.3170 0.9817 0.9817 0.8391 0.8391 0.7622
0.7622 0.6153 0.6153 0.4674 0.4674 0.4700 0.6767 0.6767 0.6395 0.6395
0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36784.19977652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51924322
PAW double counting = 34926.64818617 -34257.09475710
entropy T*S EENTRO = -0.01916537
eigenvalues EBANDS = -2571.64901004
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26102157 eV
energy without entropy = -444.24185620 energy(sigma->0) = -444.25463311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.9680050E-05 (-0.1578972E-06)
number of electron 325.9999890 magnetization
augmentation part 9.1598623 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22069.65238386
-Hartree energ DENC = -36784.22529235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51988760
PAW double counting = 34926.76946815 -34257.21612057
entropy T*S EENTRO = -0.01917272
eigenvalues EBANDS = -2571.62405944
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26103125 eV
energy without entropy = -444.24185853 energy(sigma->0) = -444.25464034
--------------------------------------------------------------------------------------------------------
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 -89.6064 2 -89.6523 3 -89.6077 4 -89.6221 5 -89.7434
6 -89.7650 7 -89.4956 8 -89.9549 9 -89.4978 10 -89.9471
11 -90.5334 12 -89.5842 13 -89.6233 14 -89.5897 15 -89.6668
16 -89.7455 17 -89.7665 18 -89.5865 19 -89.9437 20 -89.5979
21 -89.9544 22 -89.6052 23 -89.6654 24 -89.6065 25 -89.6180
26 -89.8841 27 -89.7258 28 -89.4666 29 -89.9576 30 -89.4786
31 -89.9476 32 -89.5889 33 -89.6222 34 -89.5897 35 -89.6686
36 -89.6930 37 -89.8644 38 -89.6179 39 -89.9439 40 -89.6230
41 -89.9543 42 -90.4369 43 -76.5998 44 -76.5929 45 -76.7475
46 -76.7509 47 -76.5089 48 -76.3492 49 -76.7495 50 -76.7504
51 -76.3163 52 -76.5369 53 -76.7446 54 -76.7485 55 -76.5631
56 -76.5464 57 -76.7491 58 -76.7459 59 -39.7989 60 -40.0529
61 -40.0846 62 -39.7306 63 -40.8035 64 -40.0801 65 -40.0584
66 -40.1980 67 -39.7055 68 -40.0585 69 -40.0813 70 -39.7376
71 -40.0828 72 -40.0525 73 -38.4699 74 -68.2922 75 -80.7766
76 -80.6281 77 -80.5423 78 -81.0727 79 -79.7401 80 -79.5759
E-fermi : -0.5923 XC(G=0): -5.5613 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3168 2.00000
2 -25.0870 2.00000
3 -24.7051 2.00000
4 -24.5380 2.00000
5 -23.8496 2.00000
6 -21.4875 2.00000
7 -21.4439 2.00000
8 -21.3606 2.00000
9 -20.9547 2.00000
10 -20.9539 2.00000
11 -20.9515 2.00000
12 -20.9508 2.00000
13 -20.8653 2.00000
14 -20.8194 2.00000
15 -20.7875 2.00000
16 -20.7575 2.00000
17 -20.7411 2.00000
18 -20.6348 2.00000
19 -20.5846 2.00000
20 -20.5139 2.00000
21 -20.4535 2.00000
22 -20.2104 2.00000
23 -16.4082 2.00000
24 -12.1299 2.00000
25 -11.4602 2.00000
26 -11.1408 2.00000
27 -11.0541 2.00000
28 -10.7593 2.00000
29 -10.7438 2.00000
30 -10.5034 2.00000
31 -10.4459 2.00000
32 -10.2439 2.00000
33 -10.2285 2.00000
34 -10.1092 2.00000
35 -10.1003 2.00000
36 -10.0072 2.00000
37 -10.0059 2.00000
38 -9.8677 2.00000
39 -9.8213 2.00000
40 -9.8143 2.00000
41 -9.5289 2.00000
42 -9.4880 2.00000
43 -9.4169 2.00000
44 -9.3946 2.00000
45 -9.2804 2.00000
46 -9.1899 2.00000
47 -9.1053 2.00000
48 -8.9319 2.00000
49 -8.8552 2.00000
50 -8.6943 2.00000
51 -8.6393 2.00000
52 -8.5053 2.00000
53 -8.4552 2.00000
54 -8.2662 2.00000
55 -8.1650 2.00000
56 -8.0473 2.00000
57 -7.9243 2.00000
58 -7.7852 2.00000
59 -7.6028 2.00000
60 -7.5738 2.00000
61 -7.4767 2.00000
62 -7.4322 2.00000
63 -7.3941 2.00000
64 -7.3745 2.00000
65 -7.1324 2.00000
66 -7.0142 2.00000
67 -6.9508 2.00000
68 -6.8869 2.00000
69 -6.8710 2.00000
70 -6.7930 2.00000
71 -6.7412 2.00000
72 -6.6880 2.00000
73 -6.6106 2.00000
74 -6.5995 2.00000
75 -6.5336 2.00000
76 -6.4578 2.00000
77 -6.3557 2.00000
78 -6.2463 2.00000
79 -6.1867 2.00000
80 -6.1095 2.00000
81 -6.0482 2.00000
82 -5.9037 2.00000
83 -5.8284 2.00000
84 -5.7147 2.00000
85 -5.6579 2.00000
86 -5.5730 2.00000
87 -5.5231 2.00000
88 -5.5048 2.00000
89 -5.4750 2.00000
90 -5.4358 2.00000
91 -5.3462 2.00000
92 -5.2380 2.00000
93 -5.2321 2.00000
94 -5.1549 2.00000
95 -5.0355 2.00000
96 -4.9549 2.00000
97 -4.9097 2.00000
98 -4.8314 2.00000
99 -4.7754 2.00000
100 -4.7734 2.00000
101 -4.7528 2.00000
102 -4.7422 2.00000
103 -4.5960 2.00000
104 -4.5583 2.00000
105 -4.5183 2.00000
106 -4.4736 2.00000
107 -4.4667 2.00000
108 -4.4301 2.00000
109 -4.4089 2.00000
110 -4.3937 2.00000
111 -4.3545 2.00000
112 -4.3097 2.00000
113 -4.2680 2.00000
114 -4.2131 2.00000
115 -4.1942 2.00000
116 -4.1676 2.00000
117 -4.1186 2.00000
118 -4.0717 2.00000
119 -3.9915 2.00000
120 -3.9516 2.00000
121 -3.9383 2.00000
122 -3.8756 2.00000
123 -3.8657 2.00000
124 -3.8388 2.00000
125 -3.7808 2.00000
126 -3.5584 2.00000
127 -3.5052 2.00000
128 -3.4878 2.00000
129 -3.4836 2.00000
130 -3.3923 2.00000
131 -3.3310 2.00000
132 -3.2849 2.00000
133 -3.2514 2.00000
134 -3.2304 2.00000
135 -3.2204 2.00000
136 -2.9645 2.00000
137 -2.9241 2.00000
138 -2.5702 2.00000
139 -2.4355 2.00000
140 -2.4136 2.00000
141 -2.3319 2.00000
142 -2.2312 2.00000
143 -2.2224 2.00000
144 -2.1110 2.00000
145 -2.1000 2.00000
146 -2.0932 2.00000
147 -2.0596 2.00000
148 -2.0225 2.00000
149 -2.0209 2.00000
150 -2.0018 2.00000
151 -1.9845 2.00000
152 -1.9355 2.00000
153 -1.8604 2.00000
154 -1.8356 2.00000
155 -1.7305 2.00000
156 -1.7152 2.00000
157 -1.5763 2.00000
158 -1.5487 2.00000
159 -1.4275 2.00000
160 -1.2208 2.00008
161 -1.0011 2.01383
162 -0.7560 1.98920
163 -0.5244 0.46048
164 -0.4362 0.03014
165 0.5376 -0.00000
166 0.8584 -0.00000
167 0.8635 -0.00000
168 0.9259 -0.00000
169 0.9313 -0.00000
170 0.9361 -0.00000
171 1.1131 -0.00000
172 1.1370 -0.00000
173 1.1668 -0.00000
174 1.2264 -0.00000
175 1.2749 -0.00000
176 1.4305 -0.00000
177 1.4466 -0.00000
178 1.5978 -0.00000
179 1.7668 -0.00000
180 1.7996 -0.00000
181 1.9224 -0.00000
182 1.9280 -0.00000
183 2.2924 -0.00000
184 2.2973 -0.00000
185 2.3713 -0.00000
186 2.4488 -0.00000
187 2.4547 -0.00000
188 2.4967 -0.00000
189 2.6194 -0.00000
190 2.6669 -0.00000
191 2.6837 -0.00000
192 2.7096 -0.00000
193 2.7392 -0.00000
194 2.7607 -0.00000
195 2.7787 -0.00000
196 3.0363 -0.00000
197 3.0421 -0.00000
198 3.1033 -0.00000
199 3.2109 -0.00000
200 3.3759 -0.00000
201 3.3897 -0.00000
202 3.4003 -0.00000
203 3.4275 -0.00000
204 3.4460 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3156 2.00000
2 -25.0869 2.00000
3 -24.7045 2.00000
4 -24.5376 2.00000
5 -23.8493 2.00000
6 -21.3303 2.00000
7 -21.3280 2.00000
8 -21.2968 2.00000
9 -21.2947 2.00000
10 -21.2040 2.00000
11 -21.1694 2.00000
12 -20.8642 2.00000
13 -20.8120 2.00000
14 -20.7505 2.00000
15 -20.6352 2.00000
16 -20.6350 2.00000
17 -20.6327 2.00000
18 -20.5957 2.00000
19 -20.5930 2.00000
20 -20.5823 2.00000
21 -20.3908 2.00000
22 -20.3485 2.00000
23 -16.4076 2.00000
24 -11.6042 2.00000
25 -11.5953 2.00000
26 -11.0075 2.00000
27 -10.9663 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28030.75415-33425.06066 27463.89331 50.35329 -42.70141 -134.71737
Hartree 32460.54830-27157.28200 31480.98925 50.47913 -57.76133 -84.17178
E(xc) -1328.01933 -1329.63435 -1327.47059 0.09305 0.00546 -0.19791
Local -64738.80531 56306.12343-63173.49789 -117.63033 107.69727 197.01076
n-local 895.71903 906.68148 908.56142 -2.83616 2.31302 0.37084
augment -26.07630 -17.58942 -25.90200 1.83753 -1.46332 5.09386
Kinetic 4558.28032 4556.45013 4508.81273 16.39193 -8.73934 15.80013
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0424899 -15.7547372 -20.0571081 -1.3115670 -0.6496396 -0.8114696
in kB -2.3176386 -12.0012844 -15.2786464 -0.9990956 -0.4948676 -0.6181428
external PRESSURE = -9.8658565 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
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
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.130E+02 -.368E+02 0.346E+02 -.131E+02 0.358E+02 -.363E+02 0.397E-01 0.103E+01 0.172E+01 -.310E-05 -.803E-03 0.230E-03
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0.392E+02 -.326E+03 0.532E+02 -.693E+02 0.328E+03 -.346E+02 0.301E+02 -.211E+01 -.187E+02 0.389E-03 -.108E-02 0.178E-03
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0.258E+02 0.618E+03 0.504E+02 -.494E+02 -.638E+03 -.565E+02 0.236E+02 0.208E+02 0.617E+01 0.988E-04 0.109E-02 0.298E-04
0.261E+02 0.620E+03 -.501E+02 -.499E+02 -.641E+03 0.566E+02 0.238E+02 0.209E+02 -.651E+01 0.734E-04 0.645E-03 -.264E-03
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0.814E+00 -.201E+03 -.138E+02 -.358E+01 0.195E+03 -.399E+01 0.283E+01 0.567E+01 0.179E+02 -.582E-04 -.587E-03 -.681E-04
0.261E+02 0.620E+03 0.506E+02 -.499E+02 -.641E+03 -.571E+02 0.238E+02 0.209E+02 0.645E+01 0.767E-04 0.548E-03 0.853E-04
0.259E+02 0.616E+03 -.506E+02 -.496E+02 -.637E+03 0.566E+02 0.236E+02 0.207E+02 -.603E+01 0.982E-04 0.972E-03 0.148E-03
0.401E+02 -.854E+02 0.312E+02 -.452E+02 0.863E+02 -.357E+02 0.511E+01 -.875E+00 0.451E+01 -.918E-04 -.179E-03 -.923E-04
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.811E+00 -.466E+01 0.451E-04 0.150E-03 0.455E-04
-.417E+02 0.109E+03 0.311E+02 0.470E+02 -.110E+03 -.358E+02 -.530E+01 0.852E+00 0.470E+01 0.535E-05 0.785E-04 -.265E-04
0.419E+02 -.851E+02 -.289E+02 -.471E+02 0.861E+02 0.333E+02 0.512E+01 -.104E+01 -.446E+01 -.117E-04 -.154E-03 0.161E-04
0.512E+02 -.120E+03 -.107E+02 -.599E+02 0.128E+03 0.923E+01 0.700E+01 -.637E+01 0.127E+01 -.896E-04 -.733E-04 -.158E-04
-.415E+02 0.109E+03 -.310E+02 0.468E+02 -.110E+03 0.357E+02 -.529E+01 0.841E+00 -.470E+01 0.219E-04 0.719E-04 0.594E-05
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.351E+02 -.528E+01 0.835E+00 0.465E+01 0.213E-04 0.145E-03 0.103E-04
-.392E+02 -.114E+03 0.201E+02 0.451E+02 0.120E+03 -.200E+02 -.587E+01 -.559E+01 -.818E-01 0.135E-03 -.627E-04 0.287E-04
0.375E+02 -.820E+02 0.298E+02 -.427E+02 0.830E+02 -.342E+02 0.512E+01 -.925E+00 0.440E+01 -.877E-04 -.144E-03 -.901E-04
-.412E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.815E+00 -.467E+01 0.163E-04 0.149E-03 0.235E-04
-.416E+02 0.109E+03 0.311E+02 0.468E+02 -.110E+03 -.358E+02 -.529E+01 0.850E+00 0.470E+01 0.393E-04 0.751E-04 -.542E-04
0.350E+02 -.846E+02 -.333E+02 -.401E+02 0.856E+02 0.377E+02 0.508E+01 -.950E+00 -.445E+01 -.501E-04 -.160E-03 0.163E-04
-.416E+02 0.109E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.530E+01 0.848E+00 -.470E+01 0.337E-04 0.696E-04 0.129E-04
-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.351E+02 -.527E+01 0.820E+00 0.465E+01 0.124E-04 0.144E-03 0.196E-04
0.126E+02 -.139E+03 -.122E+02 -.129E+02 0.145E+03 0.125E+02 0.329E+00 -.665E+01 -.200E+00 -.348E-04 -.136E-03 0.897E-04
0.136E+02 -.477E+03 -.168E+02 -.138E+02 0.473E+03 0.171E+02 -.403E-01 0.389E+01 -.301E+00 -.182E-03 -.100E-02 0.345E-03
-.205E+03 -.750E+03 -.589E+02 0.246E+03 0.763E+03 0.521E+02 -.413E+02 -.132E+02 0.690E+01 -.116E-04 -.125E-02 0.363E-03
-.383E+02 -.766E+03 0.333E+03 0.486E+02 0.784E+03 -.377E+03 -.103E+02 -.177E+02 0.438E+02 0.294E-04 -.114E-02 -.295E-03
0.493E+02 -.782E+03 -.328E+03 -.597E+02 0.800E+03 0.371E+03 0.105E+02 -.177E+02 -.431E+02 -.673E-04 -.823E-03 0.266E-03
0.194E+03 -.746E+03 0.521E+02 -.234E+03 0.758E+03 -.445E+02 0.401E+02 -.123E+02 -.776E+01 0.832E-04 -.138E-02 0.183E-03
0.161E+03 -.770E+03 -.195E+03 -.170E+03 0.779E+03 0.205E+03 0.887E+01 -.887E+01 -.104E+02 0.765E-03 0.154E-02 -.136E-03
-.193E+03 -.705E+03 0.243E+03 0.204E+03 0.705E+03 -.255E+03 -.101E+02 0.716E-01 0.117E+02 -.139E-02 0.182E-02 0.144E-02
-----------------------------------------------------------------------------------------------
-.693E+02 -.142E+01 0.531E+01 -.284E-13 -.136E-11 -.142E-12 0.693E+02 0.144E+01 -.534E+01 -.739E-03 -.214E-01 0.227E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49901 7.77231 0.68487 0.000524 -0.000384 0.005885
6.50139 9.75269 4.81929 0.000228 0.002861 -0.001535
0.75086 7.77124 2.09209 -0.000367 -0.002526 -0.005593
0.75260 9.70075 3.44556 0.001980 0.003169 -0.001692
6.55050 13.70379 4.72066 -0.022670 -0.025961 -0.012548
0.79325 13.60699 3.34002 0.021767 0.031324 0.034846
6.50486 11.60370 0.70745 0.031556 0.031285 -0.025480
6.47193 5.80180 4.79048 0.000197 -0.004367 0.000530
0.76097 11.60558 2.09054 0.012016 0.019057 0.011583
0.72421 5.78422 3.40455 0.000416 -0.003574 -0.001308
2.58323 16.64837 5.67949 0.112520 -0.033028 0.235779
6.50084 7.78788 6.11671 -0.000354 -0.001953 0.003190
6.50714 9.70887 10.17640 -0.001902 -0.008814 -0.000742
0.75320 7.79471 7.51599 0.001921 -0.002427 -0.014220
0.76037 9.76971 8.80152 0.002319 0.020052 0.019943
6.50055 13.59882 10.28394 0.092131 0.059423 -0.045089
0.75417 13.71132 8.92132 0.077649 0.153465 -0.148322
6.51301 11.75003 6.09453 0.003791 0.015644 0.028137
6.47243 5.78250 10.21594 0.000467 -0.002754 0.000801
0.75736 11.76137 7.50906 0.005231 0.101566 0.024538
0.72515 5.80373 8.83197 0.000787 -0.011142 0.006217
2.66661 7.77167 0.68542 -0.000476 0.000741 0.005529
2.67210 9.74589 4.81446 -0.005183 0.037773 0.010766
4.58282 7.77144 2.09049 0.000822 -0.006938 -0.005596
4.58909 9.69996 3.44373 -0.005348 -0.009936 0.003029
2.72025 13.67899 4.70621 0.008116 -0.337503 -0.193231
4.64061 13.61688 3.33911 -0.019932 0.018959 0.031779
2.68145 11.60228 0.71635 -0.021631 0.002178 -0.018550
2.64084 5.79770 4.78944 0.000085 -0.001431 0.000995
4.59825 11.61048 2.09914 0.003504 0.005841 -0.020204
4.55633 5.78464 3.40310 0.003146 -0.001744 0.000567
2.66769 7.78269 6.11662 0.006578 0.012653 -0.000918
2.67448 9.70982 10.18046 -0.001214 -0.003998 -0.002288
4.58434 7.79154 7.51385 0.002627 0.004855 -0.002160
4.59060 9.76455 8.80386 -0.002882 0.015345 0.000735
2.66942 13.59039 10.29678 -0.046513 0.047345 0.003777
4.57402 13.67259 8.92518 -0.006500 -0.198488 0.086188
2.67827 11.73809 6.10402 -0.015351 0.068138 0.000749
2.63995 5.78195 10.21697 0.004557 -0.004430 0.001584
4.59739 11.75302 7.50579 -0.009629 -0.002117 -0.012484
4.55609 5.80187 8.83262 0.001540 -0.004183 0.000609
4.61558 16.68009 8.04385 0.133015 0.039116 0.016954
2.77900 15.04209 5.61921 -0.181630 -0.248596 0.099781
0.85537 14.93164 2.29972 -0.001351 0.009301 0.015172
2.55680 4.50083 5.86701 0.004045 -0.000937 0.000121
0.63915 4.47569 2.34070 0.005745 -0.002366 0.001872
2.77138 14.90875 0.50179 0.004455 -0.008445 -0.003541
0.91118 15.15051 8.09218 1.666654 -1.807211 0.445547
2.55543 4.47505 0.44545 0.004398 -0.001040 -0.003478
0.64117 4.51380 7.74607 0.003907 -0.004058 0.001096
6.49527 15.07362 5.65211 -0.030475 -0.064095 -0.021477
4.70379 14.92570 2.28414 0.008510 0.004422 -0.003119
6.38760 4.50661 5.86996 0.003759 -0.002576 -0.000516
4.47251 4.47578 2.33966 0.003310 -0.002433 0.003142
6.60727 14.92426 0.48196 -0.021813 0.005201 -0.008228
4.53657 15.06076 8.04495 0.060053 -0.236053 0.058270
6.38841 4.47636 0.44515 0.005011 -0.002222 -0.003002
4.47182 4.51149 7.74735 0.004736 -0.002439 0.000899
0.09130 15.02553 1.64554 -0.006345 -0.016482 0.004662
7.14851 4.42341 6.52203 0.000169 0.001944 -0.001887
1.39828 4.38747 1.68906 -0.000976 0.002412 0.000515
2.00553 15.02669 1.14933 0.011517 -0.007012 -0.006629
0.20685 15.75570 7.97926 -1.773140 1.433676 -0.208976
7.14667 4.38957 1.09829 -0.000524 0.002841 -0.002475
1.40280 4.42711 7.09558 0.001688 -0.000664 -0.000954
7.22352 15.72807 5.64175 -0.007120 0.037969 -0.026743
3.93099 15.02675 1.63918 -0.005026 -0.013700 0.025427
3.31682 4.41720 6.51978 0.001378 0.004007 -0.001744
5.23093 4.38796 1.68705 -0.000441 0.004405 0.002488
5.84174 15.02984 1.13395 -0.017609 0.019435 0.025047
3.31442 4.38743 1.09742 -0.000182 0.003902 -0.001262
5.23337 4.42687 7.09622 0.000457 0.000536 0.000873
3.49694 18.32806 6.93025 0.008083 -0.104036 0.026656
3.55287 17.28549 6.89508 -0.182475 0.466378 -0.042250
6.17273 17.06039 7.81777 -0.241968 -0.008171 0.044427
2.89850 17.20827 4.22293 -0.087944 0.197685 -0.062175
4.28267 17.24776 9.50111 0.076346 -0.017511 -0.048636
1.00646 16.95937 5.91847 0.213726 -0.027692 -0.212090
3.31945 20.06971 7.15466 0.053434 0.036473 -0.065254
4.37283 19.72806 5.92280 0.048101 0.324060 -0.054312
-----------------------------------------------------------------------------------
total drift: -0.015668 -0.000295 -0.026155
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2610312494 eV
energy without entropy= -444.2418585333 energy(sigma->0) = -444.25464034
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.723 0.925 0.061 1.710
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.924 0.163 1.792
6 0.709 0.926 0.151 1.786
7 0.725 0.938 0.059 1.723
8 0.706 0.915 0.148 1.769
9 0.725 0.938 0.059 1.723
10 0.706 0.917 0.148 1.771
11 0.629 0.959 0.489 2.077
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.724 0.923 0.060 1.706
16 0.710 0.927 0.151 1.787
17 0.704 0.915 0.157 1.776
18 0.726 0.919 0.055 1.700
19 0.706 0.918 0.148 1.772
20 0.726 0.914 0.055 1.695
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.061 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.718
26 0.703 0.920 0.170 1.793
27 0.710 0.926 0.152 1.787
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.940 0.059 1.724
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.707
36 0.710 0.929 0.151 1.790
37 0.703 0.922 0.170 1.795
38 0.725 0.918 0.055 1.697
39 0.706 0.917 0.148 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.916 0.148 1.770
42 0.628 0.959 0.489 2.075
43 1.236 2.984 0.005 4.225
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.935 0.009 4.192
48 1.244 2.963 0.011 4.218
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.942 0.010 4.196
52 1.247 2.936 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.248 2.934 0.009 4.190
56 1.236 2.982 0.005 4.223
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.161 0.007 0.001 0.169
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.136 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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.144 0.004 0.000 0.149
74 0.961 2.271 0.008 3.240
75 1.472 3.751 0.005 5.228
76 1.474 3.751 0.006 5.231
77 1.474 3.749 0.006 5.229
78 1.472 3.752 0.005 5.229
79 1.503 3.556 0.003 5.062
80 1.504 3.551 0.003 5.058
--------------------------------------------------
tot 61.84 110.42 5.01 177.27
total amount of memory used by VASP MPI-rank0 810211. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9196. 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): 859.449
User time (sec): 856.961
System time (sec): 2.488
Elapsed time (sec): 859.682
Maximum memory used (kb): 1610500.
Average memory used (kb): N/A
Minor page faults: 193717
Major page faults: 0
Voluntary context switches: 10122