iterations/neb0_image02_iter33_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 15:36:43
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 2.36 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 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 30 2.36 16 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 28 2.36 6 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 78 1.62 43 1.62 74 1.68
12 0.848 0.308 0.564- 2 2.36 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 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36
17 0.099 0.541 0.823- 48 1.66 16 2.35 36 2.35 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.38 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 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 25 2.36 32 2.36 4 2.36 38 2.38
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 2 2.36 24 2.36 23 2.36
26 0.355 0.540 0.434- 43 1.65 27 2.35 6 2.36 38 2.38
27 0.605 0.538 0.308- 52 1.68 26 2.35 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 7 2.36 27 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- 13 2.36 34 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 2.35
37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.38 40 2.38 20 2.38 26 2.38
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 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.658 0.742- 77 1.60 75 1.62 56 1.63 74 1.68
43 0.361 0.593 0.519- 11 1.62 26 1.65
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 0.122 0.598 0.747- 63 0.99 17 1.66
49 0.334 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 0.593 0.594 0.743- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 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 0.024 0.623 0.736- 48 0.99
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 0.520- 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 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.456 0.724 0.640- 74 1.04
74 0.462 0.683 0.637- 73 1.04 11 1.68 42 1.68
75 0.805 0.674 0.722- 42 1.62
76 0.377 0.680 0.390- 11 1.59
77 0.560 0.681 0.877- 42 1.60
78 0.132 0.670 0.545- 11 1.62
79 0.435 0.792 0.659- 80 1.65
80 0.571 0.780 0.545- 79 1.65
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)
0.848111520 0.306895330 0.063236820
0.848395890 0.385098290 0.444660330
0.097996710 0.306844590 0.192989600
0.098221010 0.383035440 0.317942320
0.854605440 0.540997850 0.435502470
0.103729220 0.537365070 0.308480830
0.849117250 0.458246060 0.065148870
0.844591020 0.229084930 0.442025200
0.099446020 0.458299780 0.192927720
0.094520730 0.228389310 0.314157260
0.337302710 0.657005500 0.524385710
0.848368400 0.307505700 0.564457420
0.849147320 0.383341140 0.938983910
0.098336450 0.307775850 0.693462470
0.099244530 0.385803710 0.812299160
0.848964840 0.537114830 0.948530500
0.099066350 0.541221330 0.823081260
0.849950700 0.463986220 0.562515220
0.844651660 0.228324520 0.942648780
0.098833480 0.464699970 0.693160450
0.094665400 0.229141420 0.815005280
0.347995820 0.306872670 0.063277350
0.348683440 0.384924340 0.444275680
0.598061630 0.306849260 0.192850770
0.598837060 0.382973740 0.317827140
0.355147030 0.539579820 0.433514000
0.605392420 0.537756730 0.308360030
0.349841590 0.458142280 0.066025680
0.344644890 0.228928470 0.441926950
0.600100650 0.458444390 0.193558610
0.594621010 0.228416980 0.314038290
0.348197050 0.307332320 0.564423840
0.349015300 0.383397280 0.939381150
0.598273880 0.307664830 0.693296350
0.599027240 0.385609610 0.812398990
0.347832420 0.536685440 0.950073360
0.596708190 0.539294560 0.824173780
0.349347700 0.463699570 0.563253230
0.344571150 0.228300890 0.942746020
0.599880220 0.464117250 0.692559590
0.594587180 0.229082310 0.815041900
0.601940450 0.658461610 0.742309920
0.361450380 0.593327870 0.518781720
0.111637610 0.589617750 0.212274910
0.333679300 0.177712340 0.541358850
0.083444120 0.176717560 0.215997490
0.361875770 0.588676920 0.046304250
0.121796230 0.597525990 0.747185960
0.333507600 0.176697680 0.041079050
0.083697410 0.178221060 0.714760120
0.847679050 0.595075110 0.521686240
0.613928280 0.589370110 0.210869080
0.833574530 0.177937980 0.541629300
0.583663020 0.176728700 0.215912810
0.862078180 0.589332790 0.044464780
0.592609980 0.594242200 0.742562700
0.833689640 0.176748880 0.041051050
0.583584470 0.178132990 0.714882410
0.011816490 0.593241420 0.151817290
0.932886600 0.174665120 0.601804980
0.182498820 0.173248000 0.155843460
0.261773420 0.593316200 0.106034630
0.023920350 0.622594280 0.736483170
0.932643360 0.173332520 0.101331190
0.183105690 0.174808880 0.654718160
0.942545250 0.621086230 0.520320090
0.512896930 0.593312280 0.151419560
0.432885870 0.174423070 0.601596140
0.682644620 0.173278830 0.155682320
0.762108960 0.593535680 0.104826300
0.432549630 0.173254150 0.101264350
0.682974820 0.174797890 0.654786290
0.456171500 0.723852620 0.639740920
0.462059400 0.682712660 0.636798080
0.804548150 0.673729920 0.721548320
0.377088150 0.679787390 0.390324040
0.559525650 0.681028610 0.876744160
0.131968770 0.669610450 0.545169160
0.434602420 0.792327650 0.659011600
0.570959270 0.779713350 0.545272220
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)
0.84811152 0.30689533 0.06323682
0.84839589 0.38509829 0.44466033
0.09799671 0.30684459 0.19298960
0.09822101 0.38303544 0.31794232
0.85460544 0.54099785 0.43550247
0.10372922 0.53736507 0.30848083
0.84911725 0.45824606 0.06514887
0.84459102 0.22908493 0.44202520
0.09944602 0.45829978 0.19292772
0.09452073 0.22838931 0.31415726
0.33730271 0.65700550 0.52438571
0.84836840 0.30750570 0.56445742
0.84914732 0.38334114 0.93898391
0.09833645 0.30777585 0.69346247
0.09924453 0.38580371 0.81229916
0.84896484 0.53711483 0.94853050
0.09906635 0.54122133 0.82308126
0.84995070 0.46398622 0.56251522
0.84465166 0.22832452 0.94264878
0.09883348 0.46469997 0.69316045
0.09466540 0.22914142 0.81500528
0.34799582 0.30687267 0.06327735
0.34868344 0.38492434 0.44427568
0.59806163 0.30684926 0.19285077
0.59883706 0.38297374 0.31782714
0.35514703 0.53957982 0.43351400
0.60539242 0.53775673 0.30836003
0.34984159 0.45814228 0.06602568
0.34464489 0.22892847 0.44192695
0.60010065 0.45844439 0.19355861
0.59462101 0.22841698 0.31403829
0.34819705 0.30733232 0.56442384
0.34901530 0.38339728 0.93938115
0.59827388 0.30766483 0.69329635
0.59902724 0.38560961 0.81239899
0.34783242 0.53668544 0.95007336
0.59670819 0.53929456 0.82417378
0.34934770 0.46369957 0.56325323
0.34457115 0.22830089 0.94274602
0.59988022 0.46411725 0.69255959
0.59458718 0.22908231 0.81504190
0.60194045 0.65846161 0.74230992
0.36145038 0.59332787 0.51878172
0.11163761 0.58961775 0.21227491
0.33367930 0.17771234 0.54135885
0.08344412 0.17671756 0.21599749
0.36187577 0.58867692 0.04630425
0.12179623 0.59752599 0.74718596
0.33350760 0.17669768 0.04107905
0.08369741 0.17822106 0.71476012
0.84767905 0.59507511 0.52168624
0.61392828 0.58937011 0.21086908
0.83357453 0.17793798 0.54162930
0.58366302 0.17672870 0.21591281
0.86207818 0.58933279 0.04446478
0.59260998 0.59424220 0.74256270
0.83368964 0.17674888 0.04105105
0.58358447 0.17813299 0.71488241
0.01181649 0.59324142 0.15181729
0.93288660 0.17466512 0.60180498
0.18249882 0.17324800 0.15584346
0.26177342 0.59331620 0.10603463
0.02392035 0.62259428 0.73648317
0.93264336 0.17333252 0.10133119
0.18310569 0.17480888 0.65471816
0.94254525 0.62108623 0.52032009
0.51289693 0.59331228 0.15141956
0.43288587 0.17442307 0.60159614
0.68264462 0.17327883 0.15568232
0.76210896 0.59353568 0.10482630
0.43254963 0.17325415 0.10126435
0.68297482 0.17479789 0.65478629
0.45617150 0.72385262 0.63974092
0.46205940 0.68271266 0.63679808
0.80454815 0.67372992 0.72154832
0.37708815 0.67978739 0.39032404
0.55952565 0.68102861 0.87674416
0.13196877 0.66961045 0.54516916
0.43460242 0.79232765 0.65901160
0.57095927 0.77971335 0.54527222
position of ions in cartesian coordinates (Angst):
6.49916339 7.77249251 0.68531386
6.50134254 9.75307631 4.81889961
0.75095859 7.77120746 2.09147847
0.75267742 9.70083216 3.44562359
6.54892695 13.70141975 4.71965350
0.79488739 13.60941524 3.34308696
6.50687040 11.60563136 0.70603524
6.47218545 5.80185075 4.79034202
0.76206480 11.60699189 2.09080786
0.72432181 5.78423334 3.40460391
2.58478440 16.63945269 5.68290428
6.50113189 7.78795086 6.11717182
6.50710083 9.70857438 10.17601277
0.75356205 7.79479273 7.51523309
0.76052076 9.77094192 8.80309719
6.50570247 13.60307761 10.27947165
0.75915535 13.70707965 8.91994562
6.51325721 11.75100780 6.09612369
6.47265014 5.78259246 10.21572992
0.75737084 11.76908438 7.51196002
0.72543043 5.80328143 8.83242412
2.66672677 7.77191861 0.68575309
2.67199607 9.74867082 4.81473106
4.58300608 7.77132573 2.08997394
4.58894827 9.69926953 3.44437535
2.72152721 13.66550644 4.69810393
4.63918265 13.61933450 3.34177782
2.68087109 11.60300301 0.71553746
2.64104826 5.79788822 4.78927726
4.59863129 11.61065431 2.09764498
4.55664026 5.78493412 3.40331460
2.66826881 7.78355980 6.11680790
2.67453915 9.70999619 10.18031776
4.58463257 7.79198102 7.51343280
4.59040564 9.76602610 8.80417908
2.66547462 13.59220279 10.29619202
4.57263453 13.65828189 8.93178554
2.67708636 11.74374805 6.10412170
2.64048318 5.78199400 10.21678373
4.59694211 11.75432630 7.50544834
4.55638102 5.80178440 8.83282098
4.61272986 16.67633043 8.04460560
2.76983041 15.02674030 5.62217238
0.85549017 14.93277706 2.30047839
2.55701784 4.50077827 5.86684661
0.63944064 4.47558427 2.34082096
2.77309021 14.90894941 0.50181120
0.93333669 15.13306273 8.09744852
2.55570209 4.47508078 0.44518435
0.64138162 4.51366221 7.74604126
6.49584933 15.07099125 5.65364942
4.70459380 14.92650528 2.28524305
6.38776498 4.50649287 5.86977755
4.47266809 4.47586640 2.33990326
6.60619130 14.92556011 0.48187638
4.54122954 15.04989681 8.04734505
6.38864708 4.47637748 0.44488090
4.47206615 4.51143173 7.74736655
0.09055094 15.02455085 1.64528344
7.14880330 4.42360376 6.52191704
1.39850671 4.38771350 1.68891610
2.00599589 15.02644474 1.14912485
0.18330403 15.76794725 7.98145960
7.14693933 4.38985407 1.09815245
1.40315721 4.42724466 7.09535093
7.22281851 15.72975408 5.63884410
3.93038046 15.02634547 1.64097314
3.31724771 4.41747356 6.51965378
5.23117399 4.38849430 1.68716978
5.84011717 15.03200334 1.13602987
3.31467107 4.38786925 1.09742809
5.23370434 4.42696632 7.09608927
3.49568782 18.33243622 6.93303868
3.54080739 17.29051737 6.90114636
6.16533293 17.06301870 7.81960675
2.88966420 17.21643140 4.23004311
4.28770101 17.24786678 9.50150442
1.01128988 16.95868818 5.90813993
3.33040180 20.06664853 7.14188005
4.37531798 19.74717624 5.90925682
--------------------------------------------------------------------------------------------------------
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 810207. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9192. 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 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 : 1696
total energy-change (2. order) : 0.2096981E+04 (-0.1159896E+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 = 22063.28031535
-Hartree energ DENC = -36246.81193651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75809215
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02659176
eigenvalues EBANDS = -529.35921810
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.98119754 eV
energy without entropy = 2096.95460578 energy(sigma->0) = 2096.97233362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2236645E+04 (-0.2149304E+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 = 22063.28031535
-Hartree energ DENC = -36246.81193651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75809215
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00582950
eigenvalues EBANDS = -2765.98313280
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.66347941 eV
energy without entropy = -139.66930891 energy(sigma->0) = -139.66542257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3223034E+03 (-0.3185022E+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 = 22063.28031535
-Hartree energ DENC = -36246.81193651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75809215
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00442185
eigenvalues EBANDS = -3088.28510018
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.96685445 eV
energy without entropy = -461.97127629 energy(sigma->0) = -461.96832839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1364142E+02 (-0.1345493E+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 = 22063.28031535
-Hartree energ DENC = -36246.81193651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75809215
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02920263
eigenvalues EBANDS = -3101.89289309
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.60827183 eV
energy without entropy = -475.57906920 energy(sigma->0) = -475.59853762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.5161856E+00 (-0.5157733E+00)
number of electron 325.9999772 magnetization
augmentation part 12.3450929 magnetization
Broyden mixing:
rms(total) = 0.43397E+01 rms(broyden)= 0.43366E+01
rms(prec ) = 0.45445E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22063.28031535
-Hartree energ DENC = -36246.81193651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75809215
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02976832
eigenvalues EBANDS = -3102.40851298
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.12445742 eV
energy without entropy = -476.09468910 energy(sigma->0) = -476.11453465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1962754E+02 (-0.1943915E+02)
number of electron 325.9999818 magnetization
augmentation part 7.8779784 magnetization
Broyden mixing:
rms(total) = 0.40892E+01 rms(broyden)= 0.40873E+01
rms(prec ) = 0.44882E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5430
0.5430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22063.28031535
-Hartree energ DENC = -36634.02725879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.03473572
PAW double counting = 19961.73110895 -19293.33422840
entropy T*S EENTRO = 0.01890432
eigenvalues EBANDS = -2716.08236466
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.49691329 eV
energy without entropy = -456.51581761 energy(sigma->0) = -456.50321473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.4150595E+01 (-0.4283081E+01)
number of electron 325.9999801 magnetization
augmentation part 9.6096066 magnetization
Broyden mixing:
rms(total) = 0.22000E+01 rms(broyden)= 0.21975E+01
rms(prec ) = 0.23417E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7633
1.1627 0.3639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22063.28031535
-Hartree energ DENC = -36672.61950428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.44613681
PAW double counting = 23604.56176213 -22934.11615167
entropy T*S EENTRO = -0.02112287
eigenvalues EBANDS = -2673.75962768
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.34631799 eV
energy without entropy = -452.32519512 energy(sigma->0) = -452.33927703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.6986673E+01 (-0.9753704E+00)
number of electron 325.9999794 magnetization
augmentation part 9.5399555 magnetization
Broyden mixing:
rms(total) = 0.11687E+01 rms(broyden)= 0.11682E+01
rms(prec ) = 0.12763E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0872
0.3948 0.9553 1.9114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22063.28031535
-Hartree energ DENC = -36718.64776235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.29900757
PAW double counting = 29103.85570593 -28434.36318622
entropy T*S EENTRO = -0.05233533
eigenvalues EBANDS = -2624.61326375
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35964460 eV
energy without entropy = -445.30730926 energy(sigma->0) = -445.34219948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1330198E+01 (-0.4848250E+01)
number of electron 325.9999768 magnetization
augmentation part 8.8743596 magnetization
Broyden mixing:
rms(total) = 0.10518E+01 rms(broyden)= 0.10429E+01
rms(prec ) = 0.10933E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8818
1.8836 0.9682 0.3527 0.3229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22063.28031535
-Hartree energ DENC = -36746.05597181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.21242474
PAW double counting = 34537.07316135 -33868.56539067
entropy T*S EENTRO = 0.02695460
eigenvalues EBANDS = -2603.54321004
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.68984226 eV
energy without entropy = -446.71679686 energy(sigma->0) = -446.69882713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6854336E+00 (-0.1749786E+00)
number of electron 325.9999771 magnetization
augmentation part 8.8554392 magnetization
Broyden mixing:
rms(total) = 0.93477E+00 rms(broyden)= 0.93447E+00
rms(prec ) = 0.98367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9827
1.5132 0.4036 0.9444 1.0261 1.0261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22063.28031535
-Hartree energ DENC = -36746.92339830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.26904205
PAW double counting = 34609.59131307 -33940.83402075
entropy T*S EENTRO = 0.02870658
eigenvalues EBANDS = -2602.29824086
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.00440866 eV
energy without entropy = -446.03311525 energy(sigma->0) = -446.01397752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.1494243E+01 (-0.2938848E+00)
number of electron 325.9999773 magnetization
augmentation part 8.9763663 magnetization
Broyden mixing:
rms(total) = 0.54436E+00 rms(broyden)= 0.54398E+00
rms(prec ) = 0.58333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1663
2.0706 2.0706 1.0803 0.4059 0.6851 0.6851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22063.28031535
-Hartree energ DENC = -36745.88740182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.49583947
PAW double counting = 33734.30381663 -33064.74118733
entropy T*S EENTRO = 0.00950812
eigenvalues EBANDS = -2601.85292999
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51016537 eV
energy without entropy = -444.51967349 energy(sigma->0) = -444.51333475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.2167919E+01 (-0.2540340E+01)
number of electron 325.9999802 magnetization
augmentation part 9.7493896 magnetization
Broyden mixing:
rms(total) = 0.14554E+01 rms(broyden)= 0.14457E+01
rms(prec ) = 0.15825E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9948
2.3178 1.0958 1.0958 0.8360 0.8360 0.3911 0.3911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22063.28031535
-Hartree energ DENC = -36761.69856780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.67787324
PAW double counting = 33779.88346282 -33109.88257692
entropy T*S EENTRO = -0.00765508
eigenvalues EBANDS = -2588.81280969
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.67808388 eV
energy without entropy = -446.67042881 energy(sigma->0) = -446.67553219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.2508921E+01 (-0.1273890E+00)
number of electron 325.9999774 magnetization
augmentation part 9.0945908 magnetization
Broyden mixing:
rms(total) = 0.21249E+00 rms(broyden)= 0.17737E+00
rms(prec ) = 0.19476E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9174
2.3488 1.1120 1.1120 0.7312 0.7312 0.5997 0.4084 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22063.28031535
-Hartree energ DENC = -36760.29854158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93408531
PAW double counting = 34749.31958966 -34079.72029638
entropy T*S EENTRO = -0.02768633
eigenvalues EBANDS = -2588.53850338
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16916315 eV
energy without entropy = -444.14147682 energy(sigma->0) = -444.15993437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1593570E+00 (-0.3471528E-01)
number of electron 325.9999778 magnetization
augmentation part 9.1414598 magnetization
Broyden mixing:
rms(total) = 0.80318E-01 rms(broyden)= 0.79813E-01
rms(prec ) = 0.84940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9245
2.3308 1.1474 1.1474 0.8023 0.8023 0.6706 0.6706 0.3746 0.3746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22063.28031535
-Hartree energ DENC = -36763.26236786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91628966
PAW double counting = 34802.38432713 -34132.80291102
entropy T*S EENTRO = -0.02319987
eigenvalues EBANDS = -2585.70284774
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32852014 eV
energy without entropy = -444.30532028 energy(sigma->0) = -444.32078685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.5914205E-02 (-0.5190058E-02)
number of electron 325.9999776 magnetization
augmentation part 9.0919094 magnetization
Broyden mixing:
rms(total) = 0.13954E+00 rms(broyden)= 0.13900E+00
rms(prec ) = 0.15516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0152
2.3830 1.7474 0.9943 0.9943 0.9904 0.7633 0.7633 0.7846 0.3970 0.3343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22063.28031535
-Hartree energ DENC = -36765.66979572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04378155
PAW double counting = 34859.99372413 -34190.42503588
entropy T*S EENTRO = -0.02758048
eigenvalues EBANDS = -2583.41171751
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33443435 eV
energy without entropy = -444.30685387 energy(sigma->0) = -444.32524086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.1440337E-01 (-0.1361075E-01)
number of electron 325.9999779 magnetization
augmentation part 9.1505934 magnetization
Broyden mixing:
rms(total) = 0.37890E-01 rms(broyden)= 0.35519E-01
rms(prec ) = 0.38872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0580
2.4020 2.4020 1.1751 1.1751 0.8771 0.8771 0.6920 0.6920 0.6159 0.3973
0.3324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22063.28031535
-Hartree energ DENC = -36771.05174637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16553480
PAW double counting = 34883.35891838 -34213.77037109
entropy T*S EENTRO = -0.01847048
eigenvalues EBANDS = -2578.16608577
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32003098 eV
energy without entropy = -444.30156050 energy(sigma->0) = -444.31387415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.9776677E-02 (-0.9204934E-03)
number of electron 325.9999778 magnetization
augmentation part 9.1450515 magnetization
Broyden mixing:
rms(total) = 0.13821E-01 rms(broyden)= 0.13734E-01
rms(prec ) = 0.15025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0587
2.6602 2.2149 1.1984 1.1984 0.9146 0.9146 0.8731 0.6918 0.6918 0.6173
0.3974 0.3323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22063.28031535
-Hartree energ DENC = -36774.89513179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26834666
PAW double counting = 34909.65399927 -34240.06725414
entropy T*S EENTRO = -0.01872768
eigenvalues EBANDS = -2574.43322953
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32980765 eV
energy without entropy = -444.31107997 energy(sigma->0) = -444.32356509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1603306E-02 (-0.1767941E-03)
number of electron 325.9999778 magnetization
augmentation part 9.1453128 magnetization
Broyden mixing:
rms(total) = 0.10826E-01 rms(broyden)= 0.10815E-01
rms(prec ) = 0.11840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0236
2.7069 2.2339 1.1775 1.1775 0.9835 0.9835 0.7209 0.7209 0.7300 0.7300
0.3324 0.3972 0.4132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22063.28031535
-Hartree energ DENC = -36775.91605094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29839928
PAW double counting = 34915.40989295 -34245.82567747
entropy T*S EENTRO = -0.01880324
eigenvalues EBANDS = -2573.44136110
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33141096 eV
energy without entropy = -444.31260772 energy(sigma->0) = -444.32514321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.7501747E-03 (-0.5604183E-04)
number of electron 325.9999778 magnetization
augmentation part 9.1442533 magnetization
Broyden mixing:
rms(total) = 0.73219E-02 rms(broyden)= 0.73196E-02
rms(prec ) = 0.82834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0690
2.5988 1.9971 1.9971 1.0432 1.0432 0.9618 0.9618 0.8478 0.8478 0.6739
0.6739 0.5896 0.3974 0.3323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22063.28031535
-Hartree energ DENC = -36776.50125662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30947985
PAW double counting = 34915.89386263 -34246.31129653
entropy T*S EENTRO = -0.01878974
eigenvalues EBANDS = -2572.86635029
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33216113 eV
energy without entropy = -444.31337139 energy(sigma->0) = -444.32589789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.9684916E-03 (-0.1354880E-04)
number of electron 325.9999778 magnetization
augmentation part 9.1403690 magnetization
Broyden mixing:
rms(total) = 0.12065E-01 rms(broyden)= 0.12020E-01
rms(prec ) = 0.13362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
2.6063 2.6063 2.0298 1.2082 1.2082 1.0803 1.0803 0.8626 0.8626 0.6945
0.6945 0.7530 0.5972 0.3974 0.3323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22063.28031535
-Hartree energ DENC = -36777.03757115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31810729
PAW double counting = 34916.99457546 -34247.41378378
entropy T*S EENTRO = -0.01889244
eigenvalues EBANDS = -2572.33775457
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33312962 eV
energy without entropy = -444.31423718 energy(sigma->0) = -444.32683214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1855359E-02 (-0.3011130E-04)
number of electron 325.9999779 magnetization
augmentation part 9.1488281 magnetization
Broyden mixing:
rms(total) = 0.89139E-02 rms(broyden)= 0.87497E-02
rms(prec ) = 0.98270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1480
2.8195 2.7227 1.9293 1.3152 1.3152 1.0132 1.0132 0.8576 0.8576 0.9094
0.9094 0.6927 0.6927 0.5901 0.3974 0.3323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22063.28031535
-Hartree energ DENC = -36778.54730590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32689537
PAW double counting = 34905.48289639 -34235.89662866
entropy T*S EENTRO = -0.01888259
eigenvalues EBANDS = -2570.84414916
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33498498 eV
energy without entropy = -444.31610239 energy(sigma->0) = -444.32869079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.5424218E-03 (-0.1041311E-04)
number of electron 325.9999779 magnetization
augmentation part 9.1475903 magnetization
Broyden mixing:
rms(total) = 0.54785E-02 rms(broyden)= 0.54777E-02
rms(prec ) = 0.61662E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1804
3.2492 2.5078 1.9648 1.9648 1.1588 1.1588 1.0033 1.0033 0.8328 0.8328
0.6936 0.6936 0.8805 0.7983 0.5952 0.3974 0.3323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22063.28031535
-Hartree energ DENC = -36779.04775071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33325110
PAW double counting = 34907.64648033 -34238.06046735
entropy T*S EENTRO = -0.01876092
eigenvalues EBANDS = -2570.35046941
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33552740 eV
energy without entropy = -444.31676648 energy(sigma->0) = -444.32927376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.6298092E-03 (-0.1802179E-04)
number of electron 325.9999778 magnetization
augmentation part 9.1447327 magnetization
Broyden mixing:
rms(total) = 0.23946E-02 rms(broyden)= 0.23245E-02
rms(prec ) = 0.26089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1634
3.3741 2.5134 1.8426 1.8426 1.1796 1.1796 1.0086 1.0086 0.9957 0.9957
0.8031 0.8031 0.3323 0.3974 0.6892 0.6892 0.5975 0.6890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22063.28031535
-Hartree energ DENC = -36779.60616775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34115142
PAW double counting = 34913.05453599 -34243.47083630
entropy T*S EENTRO = -0.01871401
eigenvalues EBANDS = -2569.79831612
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33615721 eV
energy without entropy = -444.31744320 energy(sigma->0) = -444.32991921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1745320E-03 (-0.3120305E-05)
number of electron 325.9999779 magnetization
augmentation part 9.1457743 magnetization
Broyden mixing:
rms(total) = 0.28036E-02 rms(broyden)= 0.28004E-02
rms(prec ) = 0.30487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2411
3.4414 2.8710 2.3488 1.7615 1.7615 1.1919 1.1919 0.9904 0.9904 0.8311
0.8311 0.9997 0.6918 0.6918 0.8320 0.8320 0.3323 0.3974 0.5941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22063.28031535
-Hartree energ DENC = -36779.73045930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34004513
PAW double counting = 34912.75725606 -34243.17322582
entropy T*S EENTRO = -0.01873768
eigenvalues EBANDS = -2569.67339970
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33633175 eV
energy without entropy = -444.31759406 energy(sigma->0) = -444.33008585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.3429281E-03 (-0.4731138E-05)
number of electron 325.9999778 magnetization
augmentation part 9.1438651 magnetization
Broyden mixing:
rms(total) = 0.36405E-02 rms(broyden)= 0.36130E-02
rms(prec ) = 0.39322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3104
5.2765 2.8339 2.2999 1.8165 1.8165 1.1336 1.1336 1.0390 1.0390 1.0739
0.8221 0.8221 0.3323 0.3974 0.6907 0.6907 0.7984 0.7984 0.7996 0.5937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22063.28031535
-Hartree energ DENC = -36780.04870906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34125559
PAW double counting = 34916.30097031 -34246.71819604
entropy T*S EENTRO = -0.01873267
eigenvalues EBANDS = -2569.35545236
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33667467 eV
energy without entropy = -444.31794200 energy(sigma->0) = -444.33043045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.8079054E-04 (-0.1564099E-05)
number of electron 325.9999778 magnetization
augmentation part 9.1443152 magnetization
Broyden mixing:
rms(total) = 0.24830E-02 rms(broyden)= 0.24825E-02
rms(prec ) = 0.26692E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3305
5.5226 2.7910 2.5870 1.8219 1.8219 1.2765 1.2765 1.0193 1.0193 0.3323
0.3974 0.9093 0.9093 0.8459 0.8459 0.6917 0.6917 0.9691 0.8085 0.8085
0.5943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22063.28031535
-Hartree energ DENC = -36780.23190362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34204051
PAW double counting = 34916.03498387 -34246.45187284
entropy T*S EENTRO = -0.01872696
eigenvalues EBANDS = -2569.17346598
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33675546 eV
energy without entropy = -444.31802851 energy(sigma->0) = -444.33051315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2512793E-04 (-0.1321708E-05)
number of electron 325.9999778 magnetization
augmentation part 9.1447453 magnetization
Broyden mixing:
rms(total) = 0.13040E-02 rms(broyden)= 0.13005E-02
rms(prec ) = 0.13985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2996
5.4550 2.5719 2.5719 1.9516 1.9516 1.2014 1.2014 1.0920 1.0920 0.9592
0.9592 0.3323 0.3974 0.8228 0.8228 0.9375 0.6920 0.6920 0.8012 0.5942
0.7463 0.7463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22063.28031535
-Hartree energ DENC = -36780.27572961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34218815
PAW double counting = 34915.14792232 -34245.56429140
entropy T*S EENTRO = -0.01872340
eigenvalues EBANDS = -2569.13033622
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33678059 eV
energy without entropy = -444.31805719 energy(sigma->0) = -444.33053946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1469895E-04 (-0.3398561E-06)
number of electron 325.9999778 magnetization
augmentation part 9.1454237 magnetization
Broyden mixing:
rms(total) = 0.64421E-03 rms(broyden)= 0.62207E-03
rms(prec ) = 0.69921E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3829
6.5046 2.7064 2.7064 2.0059 2.0059 1.2195 1.2195 1.1735 1.1735 1.1016
1.1016 0.9822 0.9822 0.3323 0.3974 0.8271 0.8271 0.6914 0.6914 0.9110
0.8258 0.8258 0.5941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22063.28031535
-Hartree energ DENC = -36780.28194963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34135636
PAW double counting = 34914.00437232 -34244.42029226
entropy T*S EENTRO = -0.01872813
eigenvalues EBANDS = -2569.12374352
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33679529 eV
energy without entropy = -444.31806716 energy(sigma->0) = -444.33055258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.3635262E-04 (-0.5231264E-06)
number of electron 325.9999778 magnetization
augmentation part 9.1456600 magnetization
Broyden mixing:
rms(total) = 0.91525E-03 rms(broyden)= 0.91289E-03
rms(prec ) = 0.10207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3831
6.6858 2.8805 2.3211 2.3211 1.9539 1.2619 1.2619 1.4463 1.1119 1.1119
1.2606 0.9740 0.9740 0.3323 0.3974 0.8272 0.8272 0.6914 0.6914 0.5941
0.8050 0.8050 0.8294 0.8294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22063.28031535
-Hartree energ DENC = -36780.33080659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34067647
PAW double counting = 34913.27125670 -34243.68688368
entropy T*S EENTRO = -0.01872924
eigenvalues EBANDS = -2569.07453486
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33683164 eV
energy without entropy = -444.31810241 energy(sigma->0) = -444.33058857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1175195E-04 (-0.9457036E-07)
number of electron 325.9999778 magnetization
augmentation part 9.1454139 magnetization
Broyden mixing:
rms(total) = 0.37450E-03 rms(broyden)= 0.37153E-03
rms(prec ) = 0.41654E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4329
6.8903 3.1513 3.1513 2.6003 1.8261 1.8261 1.2469 1.2469 1.0981 1.0981
1.0035 1.0035 0.3323 0.3974 0.8283 0.8283 0.6915 0.6915 0.9740 0.9740
0.8607 0.8607 0.8242 0.8242 0.5941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22063.28031535
-Hartree energ DENC = -36780.33551355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34048756
PAW double counting = 34912.86383166 -34243.27947671
entropy T*S EENTRO = -0.01872540
eigenvalues EBANDS = -2569.06963650
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33684340 eV
energy without entropy = -444.31811799 energy(sigma->0) = -444.33060160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1315353E-04 (-0.6948617E-07)
number of electron 325.9999778 magnetization
augmentation part 9.1454847 magnetization
Broyden mixing:
rms(total) = 0.58979E-03 rms(broyden)= 0.58972E-03
rms(prec ) = 0.64665E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
7.2832 3.2892 3.2892 2.5943 2.0385 2.0385 1.1458 1.1458 1.2412 1.2412
0.9884 0.9884 1.1542 1.1542 0.3323 0.3974 0.8277 0.8277 0.6914 0.6914
0.9689 0.9689 0.8157 0.8157 0.5942 0.8182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22063.28031535
-Hartree energ DENC = -36780.34071874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34012051
PAW double counting = 34912.22288567 -34242.63835753
entropy T*S EENTRO = -0.01872738
eigenvalues EBANDS = -2569.06424864
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33685655 eV
energy without entropy = -444.31812917 energy(sigma->0) = -444.33061409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5625971E-05 (-0.3611097E-07)
number of electron 325.9999778 magnetization
augmentation part 9.1454847 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22063.28031535
-Hartree energ DENC = -36780.34539473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34012920
PAW double counting = 34912.37925848 -34242.79483423
entropy T*S EENTRO = -0.01872502
eigenvalues EBANDS = -2569.05948543
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33686218 eV
energy without entropy = -444.31813715 energy(sigma->0) = -444.33062050
--------------------------------------------------------------------------------------------------------
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 -89.5960 2 -89.6421 3 -89.5970 4 -89.6084 5 -89.7347
6 -89.7518 7 -89.4739 8 -89.9424 9 -89.4753 10 -89.9350
11 -90.5278 12 -89.5706 13 -89.6097 14 -89.5759 15 -89.6555
16 -89.7331 17 -89.7295 18 -89.5799 19 -89.9315 20 -89.5874
21 -89.9422 22 -89.5945 23 -89.6532 24 -89.5959 25 -89.6063
26 -89.8667 27 -89.7173 28 -89.4444 29 -89.9449 30 -89.4619
31 -89.9347 32 -89.5743 33 -89.6086 34 -89.5757 35 -89.6563
36 -89.6763 37 -89.8471 38 -89.6102 39 -89.9319 40 -89.6120
41 -89.9418 42 -90.4712 43 -76.5760 44 -76.5842 45 -76.7355
46 -76.7392 47 -76.5107 48 -76.3483 49 -76.7381 50 -76.7382
51 -76.3070 52 -76.5395 53 -76.7327 54 -76.7361 55 -76.5552
56 -76.5110 57 -76.7373 58 -76.7338 59 -39.7809 60 -40.0400
61 -40.0723 62 -39.7239 63 -40.1242 64 -40.0678 65 -40.0440
66 -40.1719 67 -39.7024 68 -40.0449 69 -40.0685 70 -39.7122
71 -40.0702 72 -40.0390 73 -38.5068 74 -68.3241 75 -80.8449
76 -80.6072 77 -80.5548 78 -81.0615 79 -79.8156 80 -79.6346
E-fermi : -0.5814 XC(G=0): -5.5592 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3211 2.00000
2 -25.1466 2.00000
3 -24.6792 2.00000
4 -24.5676 2.00000
5 -23.9615 2.00000
6 -21.4747 2.00000
7 -21.4312 2.00000
8 -21.3515 2.00000
9 -20.9422 2.00000
10 -20.9417 2.00000
11 -20.9388 2.00000
12 -20.9377 2.00000
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14 -20.7802 2.00000
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16 -20.7204 2.00000
17 -20.6092 2.00000
18 -20.5688 2.00000
19 -20.5340 2.00000
20 -20.5016 2.00000
21 -20.4409 2.00000
22 -20.2031 2.00000
23 -16.4233 2.00000
24 -12.1159 2.00000
25 -11.4486 2.00000
26 -11.1278 2.00000
27 -11.0389 2.00000
28 -10.7461 2.00000
29 -10.7256 2.00000
30 -10.4903 2.00000
31 -10.4295 2.00000
32 -10.2281 2.00000
33 -10.1894 2.00000
34 -10.0921 2.00000
35 -10.0759 2.00000
36 -9.9917 2.00000
37 -9.9847 2.00000
38 -9.8477 2.00000
39 -9.8092 2.00000
40 -9.7983 2.00000
41 -9.5161 2.00000
42 -9.4724 2.00000
43 -9.4034 2.00000
44 -9.3838 2.00000
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48 -8.9182 2.00000
49 -8.8437 2.00000
50 -8.6881 2.00000
51 -8.6266 2.00000
52 -8.4951 2.00000
53 -8.4459 2.00000
54 -8.2479 2.00000
55 -8.1534 2.00000
56 -8.0455 2.00000
57 -7.9158 2.00000
58 -7.7700 2.00000
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60 -7.5600 2.00000
61 -7.4692 2.00000
62 -7.4341 2.00000
63 -7.3859 2.00000
64 -7.3624 2.00000
65 -7.1216 2.00000
66 -7.0350 2.00000
67 -6.9619 2.00000
68 -6.8833 2.00000
69 -6.8706 2.00000
70 -6.7904 2.00000
71 -6.7323 2.00000
72 -6.6751 2.00000
73 -6.5997 2.00000
74 -6.5922 2.00000
75 -6.5253 2.00000
76 -6.4567 2.00000
77 -6.3522 2.00000
78 -6.3266 2.00000
79 -6.1796 2.00000
80 -6.1076 2.00000
81 -6.0446 2.00000
82 -5.9181 2.00000
83 -5.8278 2.00000
84 -5.7399 2.00000
85 -5.6379 2.00000
86 -5.5671 2.00000
87 -5.5166 2.00000
88 -5.4967 2.00000
89 -5.4640 2.00000
90 -5.4318 2.00000
91 -5.3340 2.00000
92 -5.2339 2.00000
93 -5.2247 2.00000
94 -5.1519 2.00000
95 -5.0444 2.00000
96 -4.9388 2.00000
97 -4.9045 2.00000
98 -4.8262 2.00000
99 -4.7641 2.00000
100 -4.7617 2.00000
101 -4.7453 2.00000
102 -4.7373 2.00000
103 -4.5861 2.00000
104 -4.5626 2.00000
105 -4.5104 2.00000
106 -4.4679 2.00000
107 -4.4563 2.00000
108 -4.4191 2.00000
109 -4.4045 2.00000
110 -4.3886 2.00000
111 -4.3439 2.00000
112 -4.3084 2.00000
113 -4.2602 2.00000
114 -4.2071 2.00000
115 -4.1841 2.00000
116 -4.1629 2.00000
117 -4.1557 2.00000
118 -4.0913 2.00000
119 -3.9910 2.00000
120 -3.9658 2.00000
121 -3.9295 2.00000
122 -3.8909 2.00000
123 -3.8513 2.00000
124 -3.8442 2.00000
125 -3.7745 2.00000
126 -3.5458 2.00000
127 -3.4919 2.00000
128 -3.4747 2.00000
129 -3.4678 2.00000
130 -3.3835 2.00000
131 -3.3174 2.00000
132 -3.2754 2.00000
133 -3.2375 2.00000
134 -3.2169 2.00000
135 -3.2084 2.00000
136 -2.9514 2.00000
137 -2.9112 2.00000
138 -2.5895 2.00000
139 -2.4251 2.00000
140 -2.4018 2.00000
141 -2.3176 2.00000
142 -2.2583 2.00000
143 -2.2198 2.00000
144 -2.1017 2.00000
145 -2.0901 2.00000
146 -2.0838 2.00000
147 -2.0476 2.00000
148 -2.0325 2.00000
149 -2.0093 2.00000
150 -1.9967 2.00000
151 -1.9760 2.00000
152 -1.9195 2.00000
153 -1.8471 2.00000
154 -1.8345 2.00000
155 -1.7171 2.00000
156 -1.7019 2.00000
157 -1.5659 2.00000
158 -1.5350 2.00000
159 -1.4213 2.00000
160 -1.2107 2.00008
161 -1.0086 2.01005
162 -0.7513 2.00338
163 -0.5122 0.45173
164 -0.4308 0.04596
165 0.5477 -0.00000
166 0.8688 -0.00000
167 0.8746 -0.00000
168 0.9389 -0.00000
169 0.9469 -0.00000
170 0.9522 -0.00000
171 1.1202 -0.00000
172 1.1457 -0.00000
173 1.1731 -0.00000
174 1.2382 -0.00000
175 1.2887 -0.00000
176 1.4467 -0.00000
177 1.4607 -0.00000
178 1.6099 -0.00000
179 1.7647 -0.00000
180 1.8028 -0.00000
181 1.9291 -0.00000
182 1.9342 -0.00000
183 2.3019 -0.00000
184 2.3085 -0.00000
185 2.3860 -0.00000
186 2.4582 -0.00000
187 2.4702 -0.00000
188 2.5044 -0.00000
189 2.6292 -0.00000
190 2.6810 -0.00000
191 2.6979 -0.00000
192 2.7224 -0.00000
193 2.7514 -0.00000
194 2.7763 -0.00000
195 2.7841 -0.00000
196 3.0501 -0.00000
197 3.0550 -0.00000
198 3.1221 -0.00000
199 3.2156 -0.00000
200 3.3965 -0.00000
201 3.4105 -0.00000
202 3.4188 -0.00000
203 3.4364 -0.00000
204 3.4564 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3198 2.00000
2 -25.1466 2.00000
3 -24.6786 2.00000
4 -24.5672 2.00000
5 -23.9612 2.00000
6 -21.3175 2.00000
7 -21.3152 2.00000
8 -21.2843 2.00000
9 -21.2820 2.00000
10 -21.1891 2.00000
11 -21.1673 2.00000
12 -20.8926 2.00000
13 -20.7132 2.00000
14 -20.6240 2.00000
15 -20.6227 2.00000
16 -20.6203 2.00000
17 -20.5830 2.00000
18 -20.5804 2.00000
19 -20.5667 2.00000
20 -20.5303 2.00000
21 -20.3760 2.00000
22 -20.3466 2.00000
23 -16.4228 2.00000
24 -11.5920 2.00000
25 -11.5796 2.00000
26 -10.9992 2.00000
27 -10.9504 2.00000
28 -10.7883 2.00000
29 -10.6969 2.00000
30 -10.5890 2.00000
31 -10.5730 2.00000
32 -10.5499 2.00000
33 -10.4068 2.00000
34 -10.3476 2.00000
35 -10.2751 2.00000
36 -10.1393 2.00000
37 -10.0693 2.00000
38 -10.0379 2.00000
39 -10.0027 2.00000
40 -9.6089 2.00000
41 -9.5602 2.00000
42 -9.4412 2.00000
43 -9.3789 2.00000
44 -9.3167 2.00000
45 -9.2502 2.00000
46 -9.1535 2.00000
47 -9.1501 2.00000
48 -9.1127 2.00000
49 -9.0685 2.00000
50 -8.5849 2.00000
51 -8.4668 2.00000
52 -8.4188 2.00000
53 -8.2106 2.00000
54 -8.2062 2.00000
55 -8.1290 2.00000
56 -8.0615 2.00000
57 -7.9725 2.00000
58 -7.8220 2.00000
59 -7.6102 2.00000
60 -7.3350 2.00000
61 -7.3313 2.00000
62 -7.2841 2.00000
63 -7.2797 2.00000
64 -7.1842 2.00000
65 -7.1477 2.00000
66 -7.1402 2.00000
67 -6.9940 2.00000
68 -6.8788 2.00000
69 -6.8676 2.00000
70 -6.6340 2.00000
71 -6.5291 2.00000
72 -6.4338 2.00000
73 -6.4157 2.00000
74 -6.3298 2.00000
75 -6.2976 2.00000
76 -6.1585 2.00000
77 -5.9690 2.00000
78 -5.8554 2.00000
79 -5.8168 2.00000
80 -5.7857 2.00000
81 -5.7449 2.00000
82 -5.7283 2.00000
83 -5.6672 2.00000
84 -5.6396 2.00000
85 -5.5938 2.00000
86 -5.5344 2.00000
87 -5.4303 2.00000
88 -5.4096 2.00000
89 -5.2649 2.00000
90 -5.2271 2.00000
91 -5.2148 2.00000
92 -5.1860 2.00000
93 -5.1358 2.00000
94 -5.1210 2.00000
95 -5.0982 2.00000
96 -4.9808 2.00000
97 -4.9551 2.00000
98 -4.9220 2.00000
99 -4.8930 2.00000
100 -4.8483 2.00000
101 -4.7903 2.00000
102 -4.7567 2.00000
103 -4.7431 2.00000
104 -4.6906 2.00000
105 -4.6705 2.00000
106 -4.6497 2.00000
107 -4.5654 2.00000
108 -4.5097 2.00000
109 -4.4468 2.00000
110 -4.3853 2.00000
111 -4.3568 2.00000
112 -4.3237 2.00000
113 -4.3040 2.00000
114 -4.2599 2.00000
115 -4.2176 2.00000
116 -4.1511 2.00000
117 -4.1179 2.00000
118 -4.0965 2.00000
119 -4.0688 2.00000
120 -4.0058 2.00000
121 -3.9909 2.00000
122 -3.9255 2.00000
123 -3.8599 2.00000
124 -3.8276 2.00000
125 -3.7374 2.00000
126 -3.7059 2.00000
127 -3.6630 2.00000
128 -3.6408 2.00000
129 -3.5883 2.00000
130 -3.5810 2.00000
131 -3.4540 2.00000
132 -3.4086 2.00000
133 -3.2423 2.00000
134 -3.2053 2.00000
135 -3.1197 2.00000
136 -3.0974 2.00000
137 -3.0253 2.00000
138 -3.0224 2.00000
139 -2.8616 2.00000
140 -2.8483 2.00000
141 -2.8381 2.00000
142 -2.7889 2.00000
143 -2.6819 2.00000
144 -2.6367 2.00000
145 -2.5817 2.00000
146 -2.4768 2.00000
147 -2.4089 2.00000
148 -2.2556 2.00000
149 -2.0917 2.00000
150 -2.0881 2.00000
151 -2.0313 2.00000
152 -1.9842 2.00000
153 -1.9632 2.00000
154 -1.9330 2.00000
155 -1.9189 2.00000
156 -1.8016 2.00000
157 -1.7941 2.00000
158 -1.7027 2.00000
159 -1.6806 2.00000
160 -1.6140 2.00000
161 -1.6114 2.00000
162 -1.4724 2.00000
163 -1.4572 2.00000
164 -0.5118 0.44859
165 0.6115 -0.00000
166 0.6165 -0.00000
167 1.0861 -0.00000
168 1.0883 -0.00000
169 1.7768 -0.00000
170 1.7938 -0.00000
171 1.8482 -0.00000
172 1.8538 -0.00000
173 1.8718 -0.00000
174 1.8849 -0.00000
175 2.0333 -0.00000
176 2.0375 -0.00000
177 2.2270 -0.00000
178 2.2388 -0.00000
179 2.4285 -0.00000
180 2.4334 -0.00000
181 2.4998 -0.00000
182 2.5088 -0.00000
183 2.6027 -0.00000
184 2.6126 -0.00000
185 2.6233 -0.00000
186 2.6351 -0.00000
187 2.6436 -0.00000
188 2.6515 -0.00000
189 2.8402 -0.00000
190 2.8416 -0.00000
191 2.8731 -0.00000
192 2.8802 -0.00000
193 3.0520 -0.00000
194 3.0699 -0.00000
195 3.5759 -0.00000
196 3.5813 -0.00000
197 3.6502 -0.00000
198 3.6621 -0.00000
199 3.7304 -0.00000
200 3.7329 -0.00000
201 3.7472 -0.00000
202 3.7542 -0.00000
203 3.8557 -0.00000
204 3.8717 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.3205 2.00000
2 -25.1460 2.00000
3 -24.6790 2.00000
4 -24.5674 2.00000
5 -23.9611 2.00000
6 -21.4584 2.00000
7 -21.4483 2.00000
8 -21.3511 2.00000
9 -20.9417 2.00000
10 -20.9409 2.00000
11 -20.9394 2.00000
12 -20.9380 2.00000
13 -20.8930 2.00000
14 -20.7802 2.00000
15 -20.7487 2.00000
16 -20.7240 2.00000
17 -20.6100 2.00000
18 -20.5679 2.00000
19 -20.5285 2.00000
20 -20.4791 2.00000
21 -20.4616 2.00000
22 -20.2046 2.00000
23 -16.4233 2.00000
24 -11.8672 2.00000
25 -11.8360 2.00000
26 -11.2356 2.00000
27 -11.2068 2.00000
28 -10.6436 2.00000
29 -10.5723 2.00000
30 -10.3104 2.00000
31 -10.1856 2.00000
32 -10.0935 2.00000
33 -10.0891 2.00000
34 -10.0294 2.00000
35 -9.9821 2.00000
36 -9.9289 2.00000
37 -9.9100 2.00000
38 -9.8829 2.00000
39 -9.8475 2.00000
40 -9.8197 2.00000
41 -9.8091 2.00000
42 -9.5339 2.00000
43 -9.4888 2.00000
44 -9.4256 2.00000
45 -9.4055 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28023.31493-33432.43084 27472.33072 63.18739 -49.95779 -135.55946
Hartree 32454.02999-27161.24458 31487.56089 57.69196 -63.78232 -83.85825
E(xc) -1327.85059 -1329.43166 -1327.27913 0.08928 0.00894 -0.20172
Local -64726.19153 56315.96430-63187.77424 -135.58967 120.75708 196.98961
n-local 897.14885 907.07557 909.30992 -2.88689 2.18886 0.36343
augment -26.12173 -17.59133 -26.07260 1.71769 -1.38115 5.09642
Kinetic 4557.16810 4555.66973 4507.51146 15.79530 -8.43305 15.88740
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9453216 -17.4321664 -19.8563315 0.0050585 -0.5994351 -1.2825724
in kB -3.0053771 -13.2790782 -15.1257034 0.0038533 -0.4566240 -0.9770088
external PRESSURE = -10.4700529 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.259E+02 0.618E+03 0.504E+02 -.495E+02 -.639E+03 -.566E+02 0.236E+02 0.209E+02 0.625E+01 0.257E-04 0.670E-03 0.586E-04
0.261E+02 0.620E+03 -.501E+02 -.500E+02 -.641E+03 0.566E+02 0.238E+02 0.209E+02 -.650E+01 0.289E-04 0.405E-03 -.222E-03
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0.262E+02 0.621E+03 0.504E+02 -.500E+02 -.641E+03 -.569E+02 0.238E+02 0.209E+02 0.645E+01 0.251E-04 0.302E-03 0.769E-04
0.259E+02 0.616E+03 -.505E+02 -.495E+02 -.637E+03 0.566E+02 0.236E+02 0.206E+02 -.602E+01 0.185E-04 0.597E-03 0.905E-04
0.391E+02 -.327E+03 0.520E+02 -.690E+02 0.329E+03 -.332E+02 0.299E+02 -.192E+01 -.188E+02 -.168E-03 -.975E-03 0.106E-03
-.468E+02 -.442E+03 -.217E+02 0.689E+02 0.463E+03 0.277E+02 -.221E+02 -.210E+02 -.601E+01 0.138E-03 -.776E-03 0.407E-04
0.258E+02 0.618E+03 0.504E+02 -.494E+02 -.638E+03 -.565E+02 0.236E+02 0.208E+02 0.617E+01 0.154E-04 0.683E-03 0.593E-04
0.261E+02 0.620E+03 -.501E+02 -.499E+02 -.641E+03 0.566E+02 0.238E+02 0.209E+02 -.652E+01 0.175E-04 0.389E-03 -.219E-03
-.463E+02 -.450E+03 0.648E+01 0.688E+02 0.470E+03 -.129E+02 -.226E+02 -.206E+02 0.639E+01 0.892E-04 -.805E-03 -.825E-04
-.481E+00 -.202E+03 -.131E+02 -.193E+01 0.196E+03 -.456E+01 0.245E+01 0.589E+01 0.177E+02 -.940E-04 -.931E-03 -.165E-03
0.261E+02 0.621E+03 0.506E+02 -.499E+02 -.641E+03 -.570E+02 0.238E+02 0.209E+02 0.646E+01 0.265E-04 0.322E-03 0.702E-04
0.259E+02 0.616E+03 -.506E+02 -.496E+02 -.637E+03 0.566E+02 0.236E+02 0.207E+02 -.603E+01 0.376E-04 0.598E-03 0.805E-04
0.400E+02 -.852E+02 0.312E+02 -.451E+02 0.861E+02 -.356E+02 0.508E+01 -.856E+00 0.449E+01 0.134E-03 -.160E-03 0.104E-03
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.808E+00 -.466E+01 0.475E-04 0.966E-04 0.478E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.850E+00 0.470E+01 0.595E-04 0.435E-04 -.657E-04
0.420E+02 -.851E+02 -.288E+02 -.470E+02 0.862E+02 0.333E+02 0.511E+01 -.104E+01 -.444E+01 0.465E-04 -.159E-03 -.301E-04
0.464E+02 -.116E+03 -.117E+02 -.518E+02 0.121E+03 0.108E+02 0.577E+01 -.521E+01 0.103E+01 0.822E-04 -.228E-03 0.166E-04
-.415E+02 0.109E+03 -.310E+02 0.468E+02 -.110E+03 0.357E+02 -.528E+01 0.839E+00 -.470E+01 0.665E-04 0.390E-04 0.424E-04
-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.351E+02 -.527E+01 0.832E+00 0.465E+01 0.502E-04 0.916E-04 -.199E-04
-.388E+02 -.115E+03 0.201E+02 0.445E+02 0.120E+03 -.201E+02 -.581E+01 -.557E+01 -.455E-01 -.110E-03 -.265E-03 0.570E-05
0.376E+02 -.820E+02 0.296E+02 -.427E+02 0.829E+02 -.340E+02 0.512E+01 -.914E+00 0.439E+01 0.139E-03 -.161E-03 0.104E-03
-.412E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.812E+00 -.467E+01 0.521E-04 0.938E-04 0.489E-04
-.416E+02 0.109E+03 0.311E+02 0.468E+02 -.110E+03 -.358E+02 -.529E+01 0.846E+00 0.470E+01 0.531E-04 0.424E-04 -.612E-04
0.347E+02 -.848E+02 -.331E+02 -.397E+02 0.857E+02 0.375E+02 0.503E+01 -.949E+00 -.442E+01 0.781E-04 -.160E-03 -.624E-04
-.416E+02 0.109E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.529E+01 0.844E+00 -.469E+01 0.527E-04 0.378E-04 0.315E-04
-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.351E+02 -.527E+01 0.818E+00 0.465E+01 0.733E-04 0.896E-04 -.397E-04
0.118E+02 -.139E+03 -.121E+02 -.121E+02 0.145E+03 0.123E+02 0.266E+00 -.668E+01 -.184E+00 -.512E-04 -.277E-03 0.725E-04
0.145E+02 -.477E+03 -.188E+02 -.150E+02 0.474E+03 0.195E+02 0.551E+00 0.356E+01 -.608E+00 -.495E-04 -.116E-02 0.107E-03
-.207E+03 -.750E+03 -.573E+02 0.248E+03 0.763E+03 0.505E+02 -.412E+02 -.136E+02 0.683E+01 -.226E-03 -.124E-02 0.192E-03
-.391E+02 -.766E+03 0.333E+03 0.489E+02 0.784E+03 -.376E+03 -.978E+01 -.184E+02 0.436E+02 -.772E-04 -.131E-02 0.262E-03
0.490E+02 -.782E+03 -.328E+03 -.591E+02 0.800E+03 0.371E+03 0.102E+02 -.179E+02 -.431E+02 0.496E-04 -.103E-02 -.218E-03
0.197E+03 -.745E+03 0.510E+02 -.237E+03 0.758E+03 -.439E+02 0.401E+02 -.127E+02 -.719E+01 0.254E-03 -.127E-02 0.157E-04
0.162E+03 -.768E+03 -.197E+03 -.171E+03 0.777E+03 0.208E+03 0.913E+01 -.890E+01 -.108E+02 -.136E-02 0.790E-03 0.194E-02
-.194E+03 -.702E+03 0.246E+03 0.205E+03 0.702E+03 -.258E+03 -.103E+02 0.677E-01 0.121E+02 0.110E-02 -.120E-03 -.132E-02
-----------------------------------------------------------------------------------------------
-.701E+02 0.148E+01 0.533E+01 0.000E+00 0.568E-12 0.568E-13 0.701E+02 -.150E+01 -.536E+01 0.117E-02 -.861E-02 0.129E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49916 7.77249 0.68531 0.003903 -0.001577 -0.004278
6.50134 9.75308 4.81890 0.005438 0.001312 0.018662
0.75096 7.77121 2.09148 0.000453 0.000471 0.008348
0.75268 9.70083 3.44562 0.003900 0.014919 -0.011786
6.54893 13.70142 4.71965 0.003980 0.011736 0.014306
0.79489 13.60942 3.34309 -0.029935 -0.013203 -0.033774
6.50687 11.60563 0.70604 0.032026 0.041638 -0.031124
6.47219 5.80185 4.79034 -0.000617 -0.000374 0.004663
0.76206 11.60699 2.09081 -0.001633 0.015823 0.019554
0.72432 5.78423 3.40460 0.002116 -0.002056 -0.004633
2.58478 16.63945 5.68290 0.096818 -0.116474 0.132514
6.50113 7.78795 6.11717 -0.000902 0.001770 -0.007649
6.50710 9.70857 10.17601 -0.002668 0.008922 0.012948
0.75356 7.79479 7.51523 0.003953 0.007957 0.007738
0.76052 9.77094 8.80310 0.003313 0.023955 -0.025144
6.50570 13.60308 10.27947 0.055133 -0.007029 0.031024
0.75916 13.70708 8.91995 0.019099 -0.078367 0.037064
6.51326 11.75101 6.09612 0.005887 0.004339 0.023433
6.47265 5.78259 10.21573 -0.000340 -0.001680 0.006437
0.75737 11.76908 7.51196 0.003281 -0.014633 -0.006496
0.72543 5.80328 8.83242 0.001774 -0.000555 -0.005531
2.66673 7.77192 0.68575 0.000293 -0.000002 -0.004814
2.67200 9.74867 4.81473 -0.009895 0.025999 0.036473
4.58301 7.77133 2.08997 -0.000180 -0.006573 0.005329
4.58895 9.69927 3.44438 -0.005879 0.010889 -0.014465
2.72153 13.66551 4.69810 -0.018266 -0.159263 -0.093471
4.63918 13.61933 3.34178 0.038764 -0.046365 -0.043179
2.68087 11.60300 0.71554 -0.012525 0.007491 -0.008905
2.64105 5.79789 4.78928 0.000573 0.005127 0.006641
4.59863 11.61065 2.09764 0.011726 0.023320 -0.005117
4.55664 5.78493 3.40331 0.000531 -0.004049 -0.003863
2.66827 7.78356 6.11681 0.003725 0.017276 -0.015936
2.67454 9.71000 10.18032 -0.000441 -0.000607 0.007758
4.58463 7.79198 7.51343 0.001553 0.006097 0.013655
4.59041 9.76603 8.80418 -0.004131 -0.003240 -0.015124
2.66547 13.59220 10.29619 0.009144 -0.034759 0.065532
4.57263 13.65828 8.93179 0.012271 -0.014295 0.021959
2.67709 11.74375 6.10412 -0.011713 -0.038772 0.022146
2.64048 5.78199 10.21678 0.000605 -0.001734 0.005383
4.59694 11.75433 7.50545 -0.011970 -0.058040 -0.034276
4.55638 5.80178 8.83282 0.002028 0.002477 -0.009314
4.61273 16.67633 8.04461 -0.037825 -0.153425 -0.006271
2.76983 15.02674 5.62217 -0.140092 -0.042461 0.074359
0.85549 14.93278 2.30048 -0.018023 0.011257 -0.005715
2.55702 4.50078 5.86685 0.008133 0.000638 0.002621
0.63944 4.47558 2.34082 0.007564 -0.003121 -0.001838
2.77309 14.90895 0.50181 -0.031218 0.008639 0.015608
0.93334 15.13306 8.09745 -0.470956 0.394453 -0.088983
2.55570 4.47508 0.44518 0.008668 -0.002603 0.002176
0.64138 4.51366 7.74604 0.008875 -0.004897 -0.002113
6.49585 15.07099 5.65365 0.032058 0.005022 -0.014224
4.70459 14.92651 2.28524 -0.018638 0.022267 -0.012453
6.38776 4.50649 5.86978 0.007219 -0.002382 0.001574
4.47267 4.47587 2.33990 0.007331 -0.002215 -0.000553
6.60619 14.92556 0.48188 -0.043276 0.024532 0.015356
4.54123 15.04990 8.04735 0.043444 -0.028608 0.069558
6.38865 4.47638 0.44488 0.007214 -0.003315 0.001429
4.47207 4.51143 7.74737 0.008487 -0.003054 -0.001617
0.09055 15.02455 1.64528 0.018022 -0.018636 0.028132
7.14880 4.42360 6.52192 -0.002983 0.002272 -0.003830
1.39851 4.38771 1.68892 -0.003377 0.002789 0.002960
2.00600 15.02644 1.14912 0.027700 -0.002304 -0.015038
0.18330 15.76795 7.98146 0.351711 -0.364967 0.107506
7.14694 4.38985 1.09815 -0.003317 0.002828 -0.004307
1.40316 4.42724 7.09535 -0.003284 0.000702 0.003337
7.22282 15.72975 5.63884 -0.066977 -0.030963 -0.038079
3.93038 15.02635 1.64097 0.012695 -0.011455 0.028908
3.31725 4.41747 6.51965 -0.002905 0.004643 -0.004399
5.23117 4.38849 1.68717 -0.003852 0.003854 0.004745
5.84012 15.03200 1.13603 0.020906 -0.003990 -0.018320
3.31467 4.38787 1.09743 -0.003395 0.003502 -0.003251
5.23370 4.42697 7.09609 -0.003342 0.001675 0.004018
3.49569 18.33244 6.93304 -0.033990 -0.071832 0.014297
3.54081 17.29052 6.90115 0.020185 0.252368 0.060476
6.16533 17.06302 7.81961 -0.109587 -0.009777 -0.003041
2.88966 17.21643 4.23004 -0.013192 0.125219 -0.065673
4.28770 17.24787 9.50150 0.048584 -0.026902 -0.023521
1.01129 16.95869 5.90814 0.062231 -0.050949 -0.134348
3.33040 20.06665 7.14188 0.013184 0.066849 -0.014940
4.37532 19.74718 5.90926 0.084829 0.276474 -0.097235
-----------------------------------------------------------------------------------
total drift: -0.008423 -0.021947 -0.026342
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3368621756 eV
energy without entropy= -444.3181371515 energy(sigma->0) = -444.33062050
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.931 0.062 1.717
5 0.704 0.924 0.163 1.792
6 0.709 0.927 0.151 1.787
7 0.725 0.937 0.059 1.722
8 0.706 0.915 0.148 1.769
9 0.725 0.938 0.059 1.722
10 0.706 0.917 0.148 1.771
11 0.629 0.958 0.488 2.075
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 0.922 0.060 1.705
16 0.710 0.927 0.151 1.787
17 0.705 0.925 0.164 1.794
18 0.726 0.919 0.055 1.700
19 0.706 0.918 0.148 1.772
20 0.726 0.916 0.055 1.696
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.707
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.923 0.169 1.796
27 0.710 0.927 0.152 1.789
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.769
30 0.725 0.938 0.059 1.723
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.707
36 0.710 0.931 0.152 1.793
37 0.704 0.922 0.168 1.793
38 0.725 0.919 0.055 1.699
39 0.706 0.918 0.148 1.772
40 0.724 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.627 0.955 0.485 2.067
43 1.236 2.980 0.005 4.221
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.245 2.935 0.010 4.190
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.195
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 1.247 2.933 0.009 4.190
56 1.236 2.977 0.005 4.218
57 1.247 2.931 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 0.144 0.005 0.000 0.150
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.144 0.004 0.000 0.149
74 0.960 2.270 0.008 3.238
75 1.472 3.752 0.005 5.229
76 1.474 3.751 0.006 5.231
77 1.474 3.750 0.006 5.229
78 1.472 3.754 0.005 5.231
79 1.503 3.556 0.004 5.063
80 1.504 3.550 0.003 5.058
--------------------------------------------------
tot 61.82 110.39 5.01 177.22
total amount of memory used by VASP MPI-rank0 810207. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9192. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 821.255
User time (sec): 819.443
System time (sec): 1.812
Elapsed time (sec): 821.320
Maximum memory used (kb): 1595040.
Average memory used (kb): N/A
Minor page faults: 176443
Major page faults: 0
Voluntary context switches: 8585