iterations/neb0_image08_iter45_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 18:18:36
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.859 0.542 0.439- 51 1.64 6 2.37 27 2.38 18 2.38
6 0.105 0.538 0.307- 44 1.67 9 2.36 26 2.37 5 2.37
7 0.850 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.194- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.350 0.662 0.517- 76 1.64 43 1.69 80 1.70 78 1.72 74 1.75
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.100 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.38
17 0.102 0.543 0.822- 48 1.61 16 2.38 36 2.39 20 2.40
18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.467 0.692- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.386 0.444- 25 2.36 4 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.36 24 2.36
26 0.356 0.542 0.434- 43 1.63 27 2.35 6 2.37 38 2.38
27 0.608 0.540 0.309- 52 1.67 26 2.35 30 2.37 5 2.38
28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.196- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.813- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.39
37 0.600 0.541 0.821- 56 1.63 36 2.38 40 2.38 16 2.38
38 0.351 0.465 0.561- 23 2.38 26 2.38 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 37 2.38 38 2.38 18 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.590 0.662 0.747- 75 1.60 77 1.60 56 1.65 74 1.69
43 0.363 0.595 0.517- 26 1.63 11 1.69
44 0.112 0.589 0.209- 59 1.01 6 1.67
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.120 0.604 0.779- 63 0.98 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.00 21 1.69
51 0.869 0.592 0.536- 66 0.99 5 1.64
52 0.615 0.591 0.212- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.67
56 0.597 0.596 0.746- 37 1.63 42 1.65
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.00 41 1.69
59 0.012 0.594 0.150- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.091 0.624 0.705- 48 0.98
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.00
66 0.946 0.622 0.525- 51 0.99
67 0.514 0.595 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.00
73 0.436 0.753 0.658- 79 0.93
74 0.438 0.689 0.653- 42 1.69 11 1.75
75 0.786 0.679 0.719- 42 1.60
76 0.275 0.681 0.383- 11 1.64
77 0.551 0.679 0.887- 42 1.60
78 0.142 0.664 0.576- 11 1.72
79 0.436 0.790 0.658- 73 0.93
80 0.557 0.676 0.467- 11 1.70
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)
0.849338060 0.307674370 0.062806960
0.849971060 0.385160960 0.444430220
0.099251750 0.307453390 0.192709820
0.099398620 0.383441780 0.317806900
0.858504780 0.542100310 0.438595480
0.105279030 0.538249520 0.306892220
0.849614240 0.458661530 0.066128760
0.845580540 0.229754010 0.442180980
0.100185960 0.458788910 0.193612440
0.095384510 0.229022000 0.313742970
0.350488730 0.662117080 0.517452800
0.849725270 0.308007700 0.564981810
0.849716510 0.384250130 0.938904720
0.099610380 0.309173100 0.694258410
0.100350870 0.387725510 0.812791370
0.851095860 0.537245740 0.950812680
0.101814890 0.543157250 0.822199350
0.850872170 0.464089470 0.561222670
0.845587240 0.229032110 0.942606310
0.100490450 0.466566790 0.691501410
0.095751460 0.230134550 0.814951000
0.349225550 0.307729580 0.062825060
0.349438100 0.385890390 0.444327740
0.599285440 0.307823790 0.192608480
0.600021340 0.383732370 0.318389410
0.356424570 0.541949000 0.433663240
0.607838920 0.539873040 0.309037060
0.352258140 0.458597050 0.068030280
0.345394620 0.229629070 0.441991190
0.602359640 0.459782710 0.196335700
0.595549410 0.229409020 0.313867070
0.349034930 0.308184630 0.564477930
0.350403880 0.384466480 0.939603910
0.599204280 0.308463870 0.693579150
0.599789840 0.386468450 0.812541010
0.351620460 0.536839670 0.952682290
0.599800000 0.540569430 0.821379290
0.350735820 0.465383720 0.560811390
0.345780630 0.229019530 0.942721500
0.600546520 0.464766460 0.691447310
0.595595830 0.229748020 0.814684200
0.590329500 0.661569910 0.747312860
0.362946130 0.595422840 0.516868280
0.112312230 0.589404010 0.209076390
0.334673540 0.178179760 0.540612130
0.084324680 0.177303370 0.215927900
0.364113750 0.588958800 0.046831520
0.120029270 0.603634510 0.778949980
0.334521370 0.177522680 0.041091910
0.084653640 0.179543120 0.714004560
0.868571990 0.591596860 0.535623220
0.615294030 0.591042280 0.211585240
0.834410560 0.178383260 0.540947520
0.584718020 0.177767960 0.215850410
0.861041060 0.589741150 0.044457410
0.597470640 0.596345450 0.745611160
0.834596840 0.177522050 0.040926160
0.584537480 0.178918880 0.714422020
0.012090440 0.593900880 0.149556840
0.933515240 0.175151770 0.601161800
0.183259130 0.173753260 0.155814780
0.263672050 0.594043270 0.106185580
0.091200160 0.624213730 0.704913910
0.933519110 0.173900610 0.101039750
0.184140210 0.175763810 0.654262720
0.946025970 0.622423530 0.525093260
0.514267170 0.594924570 0.152565480
0.433704860 0.174698270 0.600768620
0.683639100 0.174172460 0.155739610
0.762185670 0.594548530 0.105147630
0.433466230 0.174019140 0.101215390
0.683800630 0.175405250 0.654408720
0.436426000 0.753152580 0.658007830
0.437999150 0.688652300 0.653405250
0.785887500 0.679430080 0.718511890
0.274616430 0.680552710 0.382528480
0.551383080 0.678935240 0.886596420
0.141605140 0.664166560 0.575764260
0.436164240 0.789996190 0.658484710
0.556610150 0.675640190 0.467387300
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)
0.84933806 0.30767437 0.06280696
0.84997106 0.38516096 0.44443022
0.09925175 0.30745339 0.19270982
0.09939862 0.38344178 0.31780690
0.85850478 0.54210031 0.43859548
0.10527903 0.53824952 0.30689222
0.84961424 0.45866153 0.06612876
0.84558054 0.22975401 0.44218098
0.10018596 0.45878891 0.19361244
0.09538451 0.22902200 0.31374297
0.35048873 0.66211708 0.51745280
0.84972527 0.30800770 0.56498181
0.84971651 0.38425013 0.93890472
0.09961038 0.30917310 0.69425841
0.10035087 0.38772551 0.81279137
0.85109586 0.53724574 0.95081268
0.10181489 0.54315725 0.82219935
0.85087217 0.46408947 0.56122267
0.84558724 0.22903211 0.94260631
0.10049045 0.46656679 0.69150141
0.09575146 0.23013455 0.81495100
0.34922555 0.30772958 0.06282506
0.34943810 0.38589039 0.44432774
0.59928544 0.30782379 0.19260848
0.60002134 0.38373237 0.31838941
0.35642457 0.54194900 0.43366324
0.60783892 0.53987304 0.30903706
0.35225814 0.45859705 0.06803028
0.34539462 0.22962907 0.44199119
0.60235964 0.45978271 0.19633570
0.59554941 0.22940902 0.31386707
0.34903493 0.30818463 0.56447793
0.35040388 0.38446648 0.93960391
0.59920428 0.30846387 0.69357915
0.59978984 0.38646845 0.81254101
0.35162046 0.53683967 0.95268229
0.59980000 0.54056943 0.82137929
0.35073582 0.46538372 0.56081139
0.34578063 0.22901953 0.94272150
0.60054652 0.46476646 0.69144731
0.59559583 0.22974802 0.81468420
0.59032950 0.66156991 0.74731286
0.36294613 0.59542284 0.51686828
0.11231223 0.58940401 0.20907639
0.33467354 0.17817976 0.54061213
0.08432468 0.17730337 0.21592790
0.36411375 0.58895880 0.04683152
0.12002927 0.60363451 0.77894998
0.33452137 0.17752268 0.04109191
0.08465364 0.17954312 0.71400456
0.86857199 0.59159686 0.53562322
0.61529403 0.59104228 0.21158524
0.83441056 0.17838326 0.54094752
0.58471802 0.17776796 0.21585041
0.86104106 0.58974115 0.04445741
0.59747064 0.59634545 0.74561116
0.83459684 0.17752205 0.04092616
0.58453748 0.17891888 0.71442202
0.01209044 0.59390088 0.14955684
0.93351524 0.17515177 0.60116180
0.18325913 0.17375326 0.15581478
0.26367205 0.59404327 0.10618558
0.09120016 0.62421373 0.70491391
0.93351911 0.17390061 0.10103975
0.18414021 0.17576381 0.65426272
0.94602597 0.62242353 0.52509326
0.51426717 0.59492457 0.15256548
0.43370486 0.17469827 0.60076862
0.68363910 0.17417246 0.15573961
0.76218567 0.59454853 0.10514763
0.43346623 0.17401914 0.10121539
0.68380063 0.17540525 0.65440872
0.43642600 0.75315258 0.65800783
0.43799915 0.68865230 0.65340525
0.78588750 0.67943008 0.71851189
0.27461643 0.68055271 0.38252848
0.55138308 0.67893524 0.88659642
0.14160514 0.66416656 0.57576426
0.43616424 0.78999619 0.65848471
0.55661015 0.67564019 0.46738730
position of ions in cartesian coordinates (Angst):
6.50856249 7.79222263 0.68065536
6.51341323 9.75466351 4.81640585
0.76057609 7.78662605 2.08844642
0.76170156 9.71112321 3.44415601
6.57880798 13.72934087 4.75317325
0.80676373 13.63181499 3.32587078
6.51067888 11.61615364 0.71665457
6.47976824 5.81879601 4.79203025
0.76773503 11.61937969 2.09822835
0.73094104 5.80025698 3.40011414
2.68583019 16.76890959 5.60777053
6.51152972 7.80066461 6.12285477
6.51146259 9.73159564 10.17515457
0.76332430 7.83017977 7.52385890
0.76899875 9.81961381 8.80843140
6.52203268 13.60639306 10.30420422
0.78021768 13.75610914 8.91038813
6.52031853 11.75362274 6.08211599
6.47981958 5.80051302 10.21526966
0.77006837 11.81636384 7.49398057
0.73375301 5.82843364 8.83183587
2.67615031 7.79362089 0.68085151
2.67777910 9.77313720 4.81529524
4.59238426 7.79600687 2.08734818
4.59802353 9.71848275 3.45046882
2.73131712 13.72550876 4.69972128
4.65793043 13.67293259 3.34911497
2.69938935 11.61452061 0.73726183
2.64679351 5.81563175 4.78997344
4.61594216 11.64454887 2.12774103
4.56375468 5.81005872 3.40145904
2.67468957 7.80514558 6.11739409
2.68517997 9.73707497 10.18273187
4.59176232 7.81221766 7.51649758
4.59624952 9.78777726 8.80571819
2.69450275 13.59610885 10.32446567
4.59632738 13.69056950 8.90150092
2.68772366 11.78640117 6.07765884
2.64975155 5.80019442 10.21651800
4.60204804 11.77076832 7.49339427
4.56411040 5.81864430 8.82894449
4.52375399 16.75505185 8.09882377
2.78129249 15.07979793 5.60143594
0.86065985 14.92736384 2.26581520
2.56463680 4.51261624 5.85875421
0.64618846 4.49042061 2.34006679
2.79024008 14.91608836 0.50752536
0.91979630 15.28776833 8.44168346
2.56347071 4.49597490 0.44532371
0.64870931 4.54714497 7.73785306
6.65595402 14.98290040 5.80468810
4.71505968 14.96885499 2.29300426
6.39417156 4.51777012 5.86238892
4.48075266 4.50218691 2.33922701
6.59824375 14.93590231 0.48179651
4.57847726 15.10316414 8.08038200
6.39559904 4.49595894 0.44352744
4.47936916 4.53133534 7.74237718
0.09265025 15.04125247 1.62078636
7.15362064 4.43592876 6.51494673
1.40433304 4.40050981 1.68860528
2.02054529 15.04485866 1.15076074
0.69887595 15.80896177 7.63933532
7.15365029 4.40424163 1.09499404
1.41108484 4.45142940 7.09041520
7.24949161 15.76362281 5.69057218
3.94088075 15.06717864 1.65339177
3.32352371 4.42444333 6.51068573
5.23879479 4.41112656 1.68779065
5.84070501 15.05765498 1.13951220
3.32169507 4.40724354 1.09689750
5.24003261 4.44234844 7.09199744
3.34437608 19.07449287 7.13100194
3.35643129 17.44094588 7.08112258
6.02233450 17.20738209 7.78670017
2.10441316 17.23581404 4.14556060
4.22530368 17.19484968 9.60827592
1.08513435 16.82081513 6.23970698
3.34237019 20.00760151 7.13617001
4.26535924 17.11139858 5.06519769
--------------------------------------------------------------------------------------------------------
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 810200. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9185. 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 2344
Maximum index for augmentation-charges 4209 (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) : 0.2096670E+04 (-0.1161367E+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 = 23831.62019960
-Hartree energ DENC = -38003.33216049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25606335
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00422335
eigenvalues EBANDS = -541.96559390
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.67008479 eV
energy without entropy = 2096.66586144 energy(sigma->0) = 2096.66867701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2240252E+04 (-0.2149988E+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 = 23831.62019960
-Hartree energ DENC = -38003.33216049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25606335
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02361098
eigenvalues EBANDS = -2782.23728531
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.58221898 eV
energy without entropy = -143.60582996 energy(sigma->0) = -143.59008931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3227028E+03 (-0.3193039E+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 = 23831.62019960
-Hartree energ DENC = -38003.33216049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25606335
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02046196
eigenvalues EBANDS = -3104.89602444
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.28503105 eV
energy without entropy = -466.26456909 energy(sigma->0) = -466.27821040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1270665E+02 (-0.1265704E+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 = 23831.62019960
-Hartree energ DENC = -38003.33216049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25606335
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02373665
eigenvalues EBANDS = -3117.59940304
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.99168434 eV
energy without entropy = -478.96794770 energy(sigma->0) = -478.98377213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4407572E+00 (-0.4405614E+00)
number of electron 326.0000008 magnetization
augmentation part 12.2350540 magnetization
Broyden mixing:
rms(total) = 0.42796E+01 rms(broyden)= 0.42762E+01
rms(prec ) = 0.44668E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23831.62019960
-Hartree energ DENC = -38003.33216049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25606335
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02381846
eigenvalues EBANDS = -3118.04007842
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.43244154 eV
energy without entropy = -479.40862308 energy(sigma->0) = -479.42450205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.3183475E+02 (-0.1444938E+02)
number of electron 326.0000018 magnetization
augmentation part 9.4564377 magnetization
Broyden mixing:
rms(total) = 0.27070E+01 rms(broyden)= 0.27050E+01
rms(prec ) = 0.27646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9086
0.9086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23831.62019960
-Hartree energ DENC = -38410.99432583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.63173194
PAW double counting = 19906.16746281 -19237.25667909
entropy T*S EENTRO = 0.02050817
eigenvalues EBANDS = -2698.66845869
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.59768688 eV
energy without entropy = -447.61819506 energy(sigma->0) = -447.60452294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.5444645E+00 (-0.4984002E+01)
number of electron 326.0000005 magnetization
augmentation part 9.1361955 magnetization
Broyden mixing:
rms(total) = 0.13598E+01 rms(broyden)= 0.13580E+01
rms(prec ) = 0.14286E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9983
1.1978 0.7988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23831.62019960
-Hartree energ DENC = -38463.84769472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.68207795
PAW double counting = 26883.72657543 -26214.85254653
entropy T*S EENTRO = -0.01383621
eigenvalues EBANDS = -2650.33880108
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.14215136 eV
energy without entropy = -448.12831514 energy(sigma->0) = -448.13753929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) : 0.1169062E+01 (-0.8266482E+00)
number of electron 326.0000018 magnetization
augmentation part 9.0289139 magnetization
Broyden mixing:
rms(total) = 0.99897E+00 rms(broyden)= 0.99645E+00
rms(prec ) = 0.10778E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0199
1.2810 1.2810 0.4977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23831.62019960
-Hartree energ DENC = -38471.45951777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.28331894
PAW double counting = 30848.22045736 -30178.98678852
entropy T*S EENTRO = 0.00481119
eigenvalues EBANDS = -2644.53744478
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.97308977 eV
energy without entropy = -446.97790096 energy(sigma->0) = -446.97469350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.7176874E+00 (-0.1156093E+01)
number of electron 326.0000008 magnetization
augmentation part 9.4383670 magnetization
Broyden mixing:
rms(total) = 0.55237E+00 rms(broyden)= 0.54799E+00
rms(prec ) = 0.63908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1402
2.2182 0.9634 0.9634 0.4155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23831.62019960
-Hartree energ DENC = -38487.43137960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.54995145
PAW double counting = 32878.87630413 -32209.44992536
entropy T*S EENTRO = -0.01202390
eigenvalues EBANDS = -2629.29040296
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.25540242 eV
energy without entropy = -446.24337852 energy(sigma->0) = -446.25139446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.1437170E+00 (-0.8370155E-01)
number of electron 326.0000021 magnetization
augmentation part 9.1018801 magnetization
Broyden mixing:
rms(total) = 0.62823E+00 rms(broyden)= 0.62389E+00
rms(prec ) = 0.71040E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0730
2.2743 1.0409 1.0409 0.6679 0.3411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23831.62019960
-Hartree energ DENC = -38518.36270135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62697681
PAW double counting = 34989.73316570 -34320.54941251
entropy T*S EENTRO = 0.01487113
eigenvalues EBANDS = -2601.07665906
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.11168547 eV
energy without entropy = -446.12655660 energy(sigma->0) = -446.11664251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.4306313E+00 (-0.3050820E+00)
number of electron 326.0000011 magnetization
augmentation part 9.2684734 magnetization
Broyden mixing:
rms(total) = 0.18347E+00 rms(broyden)= 0.17754E+00
rms(prec ) = 0.20706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0652
2.3100 1.2916 0.9334 0.9334 0.5933 0.3295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23831.62019960
-Hartree energ DENC = -38523.75918063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90522647
PAW double counting = 35024.40621779 -34355.12829542
entropy T*S EENTRO = -0.07553069
eigenvalues EBANDS = -2595.53156547
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68105415 eV
energy without entropy = -445.60552346 energy(sigma->0) = -445.65587725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2969473E-01 (-0.4728229E-01)
number of electron 326.0000015 magnetization
augmentation part 9.1790948 magnetization
Broyden mixing:
rms(total) = 0.19692E+00 rms(broyden)= 0.19592E+00
rms(prec ) = 0.22111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0479
2.2371 1.5383 0.9816 0.8385 0.8385 0.5797 0.3215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23831.62019960
-Hartree energ DENC = -38522.37098984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04329739
PAW double counting = 34975.73029615 -34306.39313160
entropy T*S EENTRO = -0.05367437
eigenvalues EBANDS = -2597.16862042
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71074889 eV
energy without entropy = -445.65707452 energy(sigma->0) = -445.69285743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.8935576E-02 (-0.5593290E-01)
number of electron 326.0000011 magnetization
augmentation part 9.2982623 magnetization
Broyden mixing:
rms(total) = 0.22943E+00 rms(broyden)= 0.22766E+00
rms(prec ) = 0.26333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0748
2.1152 2.1152 0.9438 0.9438 0.8305 0.8305 0.5056 0.3138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23831.62019960
-Hartree energ DENC = -38522.67750092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99858487
PAW double counting = 34833.95232294 -34164.55119874
entropy T*S EENTRO = -0.06964818
eigenvalues EBANDS = -2596.87431823
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71968446 eV
energy without entropy = -445.65003628 energy(sigma->0) = -445.69646840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.1702493E-01 (-0.4325620E-01)
number of electron 326.0000015 magnetization
augmentation part 9.1968075 magnetization
Broyden mixing:
rms(total) = 0.13304E+00 rms(broyden)= 0.13097E+00
rms(prec ) = 0.14952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1654
2.7482 2.5892 0.9367 0.9562 0.9562 0.7721 0.7721 0.4498 0.3084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23831.62019960
-Hartree energ DENC = -38522.87878311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11199371
PAW double counting = 34785.47342666 -34116.07207134
entropy T*S EENTRO = -0.06130258
eigenvalues EBANDS = -2596.77799667
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70265953 eV
energy without entropy = -445.64135695 energy(sigma->0) = -445.68222534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.3937792E-02 (-0.4496380E-02)
number of electron 326.0000013 magnetization
augmentation part 9.2482600 magnetization
Broyden mixing:
rms(total) = 0.26973E-01 rms(broyden)= 0.25820E-01
rms(prec ) = 0.31778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1092
2.6990 2.4729 1.1027 0.9031 0.9031 0.7511 0.7511 0.7483 0.4523 0.3084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23831.62019960
-Hartree energ DENC = -38522.51518090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11825273
PAW double counting = 34638.99479094 -33969.52555935
entropy T*S EENTRO = -0.07765589
eigenvalues EBANDS = -2597.19544308
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69872174 eV
energy without entropy = -445.62106585 energy(sigma->0) = -445.67283644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1373736E-02 (-0.4875131E-03)
number of electron 326.0000014 magnetization
augmentation part 9.2421643 magnetization
Broyden mixing:
rms(total) = 0.15550E-01 rms(broyden)= 0.15473E-01
rms(prec ) = 0.18530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1064
2.8150 2.3643 1.4673 0.9568 0.9568 0.8155 0.7413 0.7413 0.5647 0.4394
0.3080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23831.62019960
-Hartree energ DENC = -38523.03254998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16117252
PAW double counting = 34659.39482384 -33989.93527427
entropy T*S EENTRO = -0.07527949
eigenvalues EBANDS = -2596.71506190
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70009548 eV
energy without entropy = -445.62481599 energy(sigma->0) = -445.67500231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1661604E-02 (-0.1461295E-03)
number of electron 326.0000013 magnetization
augmentation part 9.2436862 magnetization
Broyden mixing:
rms(total) = 0.11200E-01 rms(broyden)= 0.11111E-01
rms(prec ) = 0.14367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1359
2.9670 2.2454 1.8526 0.9233 0.9233 1.0005 0.7550 0.7550 0.7265 0.7265
0.4473 0.3081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23831.62019960
-Hartree energ DENC = -38523.62637675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20318253
PAW double counting = 34669.70473561 -34000.25760743
entropy T*S EENTRO = -0.07678005
eigenvalues EBANDS = -2596.15098479
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70175708 eV
energy without entropy = -445.62497703 energy(sigma->0) = -445.67616373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2253823E-02 (-0.4985832E-04)
number of electron 326.0000014 magnetization
augmentation part 9.2375861 magnetization
Broyden mixing:
rms(total) = 0.10266E-01 rms(broyden)= 0.10167E-01
rms(prec ) = 0.12329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1995
2.9823 2.4471 2.4471 1.1014 1.1014 0.9491 0.9491 0.7432 0.7432 0.6882
0.6882 0.4450 0.3081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23831.62019960
-Hartree energ DENC = -38523.57516291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21646556
PAW double counting = 34671.31543534 -34001.87081841
entropy T*S EENTRO = -0.07551701
eigenvalues EBANDS = -2596.21648728
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70401090 eV
energy without entropy = -445.62849389 energy(sigma->0) = -445.67883857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2377204E-02 (-0.6454638E-04)
number of electron 326.0000013 magnetization
augmentation part 9.2448681 magnetization
Broyden mixing:
rms(total) = 0.14380E-01 rms(broyden)= 0.14284E-01
rms(prec ) = 0.16901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2412
3.5394 2.4960 2.4960 1.1133 1.1133 0.9651 0.9651 1.0214 0.7594 0.7594
0.7211 0.6740 0.3081 0.4450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23831.62019960
-Hartree energ DENC = -38523.33649632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20934269
PAW double counting = 34665.47742440 -33996.03357208
entropy T*S EENTRO = -0.07696569
eigenvalues EBANDS = -2596.44819490
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70638811 eV
energy without entropy = -445.62942242 energy(sigma->0) = -445.68073288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1783569E-02 (-0.5637811E-04)
number of electron 326.0000014 magnetization
augmentation part 9.2363713 magnetization
Broyden mixing:
rms(total) = 0.15328E-01 rms(broyden)= 0.15178E-01
rms(prec ) = 0.17530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3107
4.1491 2.4484 2.3167 2.3167 1.0919 1.0919 0.9559 0.9559 0.7473 0.7473
0.3081 0.4448 0.7671 0.6601 0.6601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23831.62019960
-Hartree energ DENC = -38523.24365819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21858128
PAW double counting = 34667.88604669 -33998.44524142
entropy T*S EENTRO = -0.07506248
eigenvalues EBANDS = -2596.55091136
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70817168 eV
energy without entropy = -445.63310920 energy(sigma->0) = -445.68315085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.9581381E-03 (-0.3573724E-04)
number of electron 326.0000013 magnetization
augmentation part 9.2412711 magnetization
Broyden mixing:
rms(total) = 0.20325E-02 rms(broyden)= 0.18934E-02
rms(prec ) = 0.21646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3172
4.2968 2.8615 2.3449 2.3449 0.9744 0.9744 0.9952 0.9952 0.7493 0.7493
0.8864 0.8864 0.3081 0.4448 0.6317 0.6317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23831.62019960
-Hartree energ DENC = -38522.92161918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20536824
PAW double counting = 34662.39618558 -33992.95109982
entropy T*S EENTRO = -0.07597438
eigenvalues EBANDS = -2596.86406405
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70912981 eV
energy without entropy = -445.63315543 energy(sigma->0) = -445.68380502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.3040688E-03 (-0.8075523E-05)
number of electron 326.0000013 magnetization
augmentation part 9.2427834 magnetization
Broyden mixing:
rms(total) = 0.24004E-02 rms(broyden)= 0.23728E-02
rms(prec ) = 0.27035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4052
5.8077 2.9518 2.4312 1.9830 1.5030 1.1527 1.1527 0.9581 0.9581 0.3081
0.7350 0.7350 0.8239 0.4448 0.6677 0.6677 0.6082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23831.62019960
-Hartree energ DENC = -38522.85959143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20365610
PAW double counting = 34663.61072926 -33994.16495003
entropy T*S EENTRO = -0.07615377
eigenvalues EBANDS = -2596.92519782
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70943388 eV
energy without entropy = -445.63328011 energy(sigma->0) = -445.68404929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2341808E-03 (-0.3996861E-05)
number of electron 326.0000013 magnetization
augmentation part 9.2419744 magnetization
Broyden mixing:
rms(total) = 0.94051E-03 rms(broyden)= 0.93822E-03
rms(prec ) = 0.10363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4212
6.6263 2.9862 2.4583 1.9909 1.6059 0.9781 0.9781 0.9042 0.9042 0.3081
0.7326 0.7326 0.8989 0.8989 0.8400 0.4448 0.6469 0.6469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23831.62019960
-Hartree energ DENC = -38522.85860156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20693335
PAW double counting = 34666.63833015 -33997.19311041
entropy T*S EENTRO = -0.07607081
eigenvalues EBANDS = -2596.92922259
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70966806 eV
energy without entropy = -445.63359725 energy(sigma->0) = -445.68431113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.6370080E-04 (-0.6966443E-06)
number of electron 326.0000013 magnetization
augmentation part 9.2420622 magnetization
Broyden mixing:
rms(total) = 0.12963E-02 rms(broyden)= 0.12954E-02
rms(prec ) = 0.14667E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4364
6.9246 3.0176 2.3549 2.3549 1.4972 1.1269 1.1269 0.9545 0.9545 1.0179
1.0179 0.3081 0.7390 0.7390 0.4448 0.6973 0.6973 0.7072 0.6117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23831.62019960
-Hartree energ DENC = -38522.84516138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20678290
PAW double counting = 34667.19449806 -33997.74946999
entropy T*S EENTRO = -0.07611997
eigenvalues EBANDS = -2596.94233518
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70973176 eV
energy without entropy = -445.63361179 energy(sigma->0) = -445.68435844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.6718252E-04 (-0.8578577E-06)
number of electron 326.0000013 magnetization
augmentation part 9.2416514 magnetization
Broyden mixing:
rms(total) = 0.41832E-03 rms(broyden)= 0.40583E-03
rms(prec ) = 0.47429E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4781
7.3748 2.8664 2.5095 2.5095 2.0672 1.2274 1.2274 0.9526 0.9526 0.9540
0.9540 0.3081 0.9616 0.7388 0.7388 0.4448 0.7755 0.6866 0.6866 0.6259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23831.62019960
-Hartree energ DENC = -38522.81242631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20628033
PAW double counting = 34667.17597077 -33997.73105992
entropy T*S EENTRO = -0.07603234
eigenvalues EBANDS = -2596.97460527
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70979895 eV
energy without entropy = -445.63376661 energy(sigma->0) = -445.68445483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6046322E-04 (-0.3402718E-06)
number of electron 326.0000013 magnetization
augmentation part 9.2416192 magnetization
Broyden mixing:
rms(total) = 0.33914E-03 rms(broyden)= 0.33886E-03
rms(prec ) = 0.37629E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4969
7.4990 3.1427 3.0236 2.5294 1.7031 1.7031 1.0011 1.0011 0.9568 0.9568
1.0229 1.0229 0.3081 0.7390 0.7390 0.4448 0.8134 0.8134 0.6911 0.6911
0.6315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23831.62019960
-Hartree energ DENC = -38522.78833254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20638430
PAW double counting = 34667.60594883 -33998.16116698
entropy T*S EENTRO = -0.07603530
eigenvalues EBANDS = -2596.99873152
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70985941 eV
energy without entropy = -445.63382411 energy(sigma->0) = -445.68451431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.2614316E-04 (-0.1895702E-06)
number of electron 326.0000013 magnetization
augmentation part 9.2416236 magnetization
Broyden mixing:
rms(total) = 0.22254E-03 rms(broyden)= 0.22244E-03
rms(prec ) = 0.24476E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4856
7.5419 3.1216 3.1216 2.5685 1.7619 1.7619 1.0240 1.0240 0.9858 0.9858
1.0358 1.0358 0.3081 0.7384 0.7384 0.4448 0.8586 0.8586 0.7936 0.6775
0.6775 0.6204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23831.62019960
-Hartree energ DENC = -38522.76986727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20622054
PAW double counting = 34667.78263864 -33998.33772629
entropy T*S EENTRO = -0.07603753
eigenvalues EBANDS = -2597.01718743
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70988555 eV
energy without entropy = -445.63384802 energy(sigma->0) = -445.68453971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7669121E-05 (-0.1264094E-06)
number of electron 326.0000013 magnetization
augmentation part 9.2416236 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23831.62019960
-Hartree energ DENC = -38522.76293747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20632745
PAW double counting = 34667.65149766 -33998.20660080
entropy T*S EENTRO = -0.07603233
eigenvalues EBANDS = -2597.02422154
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70989322 eV
energy without entropy = -445.63386089 energy(sigma->0) = -445.68454911
--------------------------------------------------------------------------------------------------------
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)
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6 -90.0399 7 -89.7549 8 -90.2361 9 -89.7584 10 -90.2287
11 -89.9023 12 -89.8564 13 -89.8943 14 -89.8805 15 -89.9748
16 -90.1123 17 -90.1128 18 -89.8763 19 -90.2244 20 -89.9363
21 -90.2394 22 -89.8891 23 -89.9230 24 -89.8926 25 -89.8735
26 -89.9885 27 -90.0514 28 -89.7430 29 -90.2437 30 -89.7663
31 -90.2296 32 -89.8664 33 -89.8941 34 -89.8676 35 -89.9437
36 -90.0822 37 -90.2055 38 -89.8967 39 -90.2228 40 -89.9242
41 -90.2343 42 -90.1121 43 -76.0759 44 -76.7677 45 -77.0160
46 -77.0121 47 -76.7414 48 -76.4421 49 -77.0130 50 -77.0207
51 -76.4423 52 -76.7809 53 -77.0043 54 -77.0111 55 -76.7979
56 -76.5217 57 -77.0150 58 -77.0091 59 -39.9741 60 -40.3237
61 -40.3528 62 -39.9046 63 -39.9452 64 -40.3523 65 -40.3300
66 -40.0512 67 -39.9628 68 -40.3358 69 -40.3512 70 -39.9605
71 -40.3522 72 -40.3226 73 -38.2704 74 -68.1707 75 -80.3364
76 -79.3291 77 -80.2919 78 -79.8630 79 -77.9999 80 -79.3793
E-fermi : -0.9226 XC(G=0): -5.5297 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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204 3.1798 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -24.1062 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29973.99507-35745.54027 29603.09948 103.25172 34.95279 67.23946
Hartree 34375.90485-29382.44530 33529.30518 36.41744 47.71932 55.75137
E(xc) -1328.44851 -1329.95939 -1327.72134 0.31129 -0.14562 -0.06677
Local -68608.20679 60863.91672-67355.00324 -137.30178 -90.91266 -127.77935
n-local 890.82166 905.82310 907.39281 -0.77997 0.20722 3.03946
augment -22.43202 -20.52159 -23.90296 -0.41778 0.37077 0.72725
Kinetic 4567.71183 4547.25450 4504.58646 -2.53781 7.22168 -0.31909
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.0972554 -16.9155636 -17.6869584 -1.0568737 -0.5865006 -1.4076740
in kB -4.6446281 -12.8855523 -13.4731678 -0.8050811 -0.4467711 -1.0723058
external PRESSURE = -10.3344494 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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-.413E+02 0.110E+03 0.305E+02 0.466E+02 -.111E+03 -.352E+02 -.528E+01 0.856E+00 0.467E+01 -.416E-04 -.265E-04 0.385E-04
0.419E+01 -.469E+02 -.693E+01 -.424E+01 0.366E+02 0.692E+01 -.245E-02 0.851E+01 0.352E-01 0.333E-04 -.118E-02 -.833E-04
0.487E+02 -.575E+03 -.873E+02 -.554E+02 0.588E+03 0.879E+02 0.665E+01 -.136E+02 -.761E+00 0.326E-03 0.904E-03 -.595E-04
-.217E+03 -.808E+03 -.540E+02 0.261E+03 0.823E+03 0.446E+02 -.439E+02 -.148E+02 0.940E+01 -.280E-02 0.214E-02 -.206E-02
0.119E+03 -.829E+03 0.345E+03 -.133E+03 0.843E+03 -.383E+03 0.144E+02 -.134E+02 0.384E+02 0.178E-02 0.152E-02 0.320E-02
0.366E+02 -.801E+03 -.323E+03 -.458E+02 0.815E+03 0.368E+03 0.926E+01 -.146E+02 -.440E+02 -.156E-02 0.192E-02 -.421E-02
0.203E+03 -.738E+03 -.264E+02 -.230E+03 0.746E+03 0.360E+02 0.272E+02 -.834E+01 -.957E+01 0.308E-02 0.322E-02 0.184E-02
0.141E+02 -.837E+03 -.269E+02 -.143E+02 0.890E+03 0.272E+02 0.186E+00 -.504E+02 -.247E+00 0.784E-04 -.416E-02 -.265E-03
-.248E+03 -.761E+03 0.239E+03 0.280E+03 0.770E+03 -.252E+03 -.321E+02 -.926E+01 0.121E+02 -.143E-02 0.286E-02 0.580E-02
-----------------------------------------------------------------------------------------------
-.631E+02 0.686E+02 0.356E+02 0.000E+00 -.227E-11 -.341E-12 0.632E+02 -.687E+02 -.355E+02 0.207E-03 0.352E-01 0.402E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50856 7.79222 0.68066 0.005840 -0.000362 -0.006296
6.51341 9.75466 4.81641 -0.008867 0.004880 0.006176
0.76058 7.78663 2.08845 0.011345 -0.003882 0.008044
0.76170 9.71112 3.44416 0.017563 0.010783 0.019530
6.57881 13.72934 4.75317 0.045236 -0.126889 -0.072551
0.80676 13.63181 3.32587 -0.055197 -0.012250 -0.063584
6.51068 11.61615 0.71665 0.018723 0.010667 -0.006627
6.47977 5.81880 4.79203 0.001104 0.005337 0.007964
0.76774 11.61938 2.09823 -0.001149 0.013502 0.028728
0.73094 5.80026 3.40011 0.004802 -0.001803 -0.001538
2.68583 16.76891 5.60777 0.149074 0.090982 -0.355771
6.51153 7.80066 6.12285 0.001316 -0.003610 -0.003836
6.51146 9.73160 10.17515 0.016751 0.004747 -0.009079
0.76332 7.83018 7.52386 0.010287 0.013536 0.007814
0.76900 9.81961 8.80843 0.003057 0.011887 -0.031075
6.52203 13.60639 10.30420 0.015591 0.025399 0.041420
0.78022 13.75611 8.91039 -0.015960 -0.403667 0.139708
6.52032 11.75362 6.08212 -0.000961 0.025966 -0.015617
6.47982 5.80051 10.21527 0.004554 0.000700 0.005252
0.77007 11.81636 7.49398 0.011731 0.040554 0.012435
0.73375 5.82843 8.83184 0.005728 0.015127 -0.014256
2.67615 7.79362 0.68085 -0.000452 -0.012821 -0.010304
2.67778 9.77314 4.81530 0.009230 -0.002321 0.017836
4.59238 7.79601 2.08735 -0.005730 0.004450 0.015528
4.59802 9.71848 3.45047 -0.012249 0.019628 0.010702
2.73132 13.72551 4.69972 -0.006125 0.327196 0.240347
4.65793 13.67293 3.34911 0.102629 -0.036058 -0.020296
2.69939 11.61452 0.73726 0.003565 -0.010907 -0.011777
2.64679 5.81563 4.78997 0.001833 0.025823 0.008746
4.61594 11.64455 2.12774 0.032504 0.004177 -0.016804
4.56375 5.81006 3.40146 0.000106 -0.004529 0.000353
2.67469 7.80515 6.11739 0.001227 0.022077 -0.019973
2.68518 9.73707 10.18273 -0.011207 -0.020675 -0.000189
4.59176 7.81222 7.51650 -0.006633 0.001448 0.000443
4.59625 9.78778 8.80572 -0.000828 0.021265 -0.022739
2.69450 13.59611 10.32447 0.004319 -0.025381 0.043686
4.59633 13.69057 8.90150 -0.007194 0.152065 -0.082926
2.68772 11.78640 6.07766 -0.011539 -0.101966 0.032543
2.64975 5.80019 10.21652 0.000705 0.005404 0.007727
4.60205 11.77077 7.49339 -0.003801 -0.005225 0.002707
4.56411 5.81864 8.82894 -0.000356 0.001578 -0.009001
4.52375 16.75505 8.09882 -0.060686 0.111020 0.113137
2.78129 15.07980 5.60144 -0.158079 -0.237294 -0.047227
0.86066 14.92736 2.26582 0.014986 0.019591 -0.009323
2.56464 4.51262 5.85875 -0.011898 0.019464 -0.012216
0.64619 4.49042 2.34007 -0.010829 0.000812 0.012311
2.79024 14.91609 0.50753 0.019034 -0.000896 -0.002146
0.91980 15.28777 8.44168 0.057902 0.256525 -0.065820
2.56347 4.49597 0.44532 -0.011974 -0.004018 -0.010271
0.64871 4.54714 7.73785 -0.011571 0.003809 0.014514
6.65595 14.98290 5.80469 0.129820 0.152906 0.106924
4.71506 14.96885 2.29300 0.055905 0.004842 -0.023430
6.39417 4.51777 5.86239 -0.012316 -0.003954 -0.013236
4.48075 4.50219 2.33923 -0.012023 -0.006127 0.009412
6.59824 14.93590 0.48180 0.035431 -0.012988 -0.041993
4.57848 15.10316 8.08038 -0.091009 -0.157824 0.069527
6.39560 4.49596 0.44353 -0.012378 -0.005301 -0.010655
4.47937 4.53134 7.74238 -0.010375 -0.003826 0.013033
0.09265 15.04125 1.62079 -0.018485 -0.013247 -0.003607
7.15362 4.43593 6.51495 0.012986 -0.003472 0.008451
1.40433 4.40051 1.68861 0.013105 -0.002295 -0.009227
2.02055 15.04486 1.15076 -0.030998 0.018608 0.029462
0.69888 15.80896 7.63934 0.106521 0.119941 -0.181742
7.15365 4.40424 1.09499 0.013197 -0.003364 0.008333
1.41108 4.45143 7.09042 0.012759 0.001691 -0.008409
7.24949 15.76362 5.69057 -0.106594 -0.015630 -0.037197
3.94088 15.06718 1.65339 -0.034552 0.034609 -0.034007
3.32352 4.42444 6.51069 0.014508 0.005003 0.007729
5.23879 4.41113 1.68779 0.012863 -0.004546 -0.010947
5.84071 15.05765 1.13951 -0.054631 0.017676 0.044129
3.32170 4.40724 1.09690 0.013997 -0.003580 0.009749
5.24003 4.44235 7.09200 0.015763 -0.004253 -0.009829
3.34438 19.07449 7.13100 -0.060754 -1.850772 0.017294
3.35643 17.44095 7.08112 -0.094668 -0.269681 -0.098599
6.02233 17.20738 7.78670 -0.026423 0.097044 -0.055816
2.10441 17.23581 4.14556 -0.011484 -0.037646 0.428337
4.22530 17.19485 9.60828 0.008344 -0.081307 0.003121
1.08513 16.82082 6.23971 -0.116816 -0.181677 0.043917
3.34237 20.00760 7.13617 0.004443 2.207096 0.027280
4.26536 17.11140 5.06520 0.086408 -0.253768 -0.164413
-----------------------------------------------------------------------------------
total drift: 0.042375 -0.011309 0.093036
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7098932220 eV
energy without entropy= -445.6338608902 energy(sigma->0) = -445.68454911
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.929 0.061 1.714
3 0.724 0.926 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.706 0.920 0.171 1.796
6 0.713 0.919 0.154 1.786
7 0.727 0.940 0.059 1.726
8 0.707 0.914 0.148 1.769
9 0.727 0.937 0.059 1.724
10 0.706 0.916 0.149 1.771
11 0.591 0.885 0.457 1.933
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.724 0.917 0.059 1.700
16 0.717 0.912 0.153 1.781
17 0.707 0.916 0.186 1.809
18 0.727 0.919 0.055 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.909 0.054 1.690
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.923 0.060 1.707
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.704 0.923 0.180 1.807
27 0.714 0.916 0.154 1.784
28 0.727 0.941 0.059 1.727
29 0.706 0.913 0.148 1.768
30 0.727 0.935 0.059 1.721
31 0.706 0.916 0.149 1.771
32 0.725 0.924 0.057 1.706
33 0.723 0.932 0.062 1.717
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.716 0.915 0.154 1.785
37 0.706 0.908 0.173 1.787
38 0.727 0.916 0.055 1.698
39 0.706 0.917 0.149 1.772
40 0.725 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.629 0.952 0.481 2.062
43 1.239 2.958 0.005 4.202
44 1.247 2.939 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.240 2.964 0.009 4.213
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.945 0.010 4.198
52 1.247 2.938 0.009 4.195
53 1.247 2.932 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.247 2.937 0.009 4.194
56 1.237 2.967 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.140 0.006 0.000 0.147
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.142 0.006 0.000 0.148
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.009 0.001 0.154
74 1.018 2.049 0.006 3.073
75 1.474 3.750 0.006 5.229
76 1.473 3.745 0.005 5.224
77 1.474 3.748 0.006 5.228
78 1.471 3.745 0.003 5.219
79 1.470 3.767 0.008 5.245
80 1.480 3.712 0.004 5.196
--------------------------------------------------
tot 61.82 110.37 5.04 177.23
total amount of memory used by VASP MPI-rank0 810200. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9185. 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): 761.714
User time (sec): 760.006
System time (sec): 1.708
Elapsed time (sec): 761.816
Maximum memory used (kb): 1591316.
Average memory used (kb): N/A
Minor page faults: 167102
Major page faults: 0
Voluntary context switches: 8030