iterations/neb0_image09_iter31_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 15:09:42
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 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.35
5 0.860 0.543 0.440- 51 1.63 6 2.37 18 2.38 27 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.35 5 2.37 26 2.38
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.351 0.659 0.518- 76 1.61 43 1.69 80 1.69 74 1.72 78 1.78
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.543 0.821- 48 1.60 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.560- 2 2.36 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.467 0.690- 38 2.38 18 2.38 15 2.39 17 2.40
21 0.096 0.231 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 25 2.35 32 2.35 4 2.35 38 2.37
24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.351 0.541 0.436- 43 1.61 27 2.37 6 2.38 38 2.38
27 0.607 0.542 0.312- 52 1.67 26 2.37 30 2.38 5 2.38
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.461 0.200- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.819- 56 1.63 40 2.38 36 2.39 16 2.40
38 0.352 0.464 0.560- 23 2.37 20 2.38 40 2.38 26 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.602 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.591 0.663 0.744- 75 1.60 77 1.60 56 1.67 74 1.68
43 0.335 0.593 0.523- 26 1.61 11 1.69
44 0.113 0.589 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.178 0.216- 61 1.00 10 1.69
47 0.364 0.590 0.047- 62 1.01 36 1.67
48 0.109 0.604 0.782- 63 1.01 17 1.60
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.874 0.591 0.540- 66 0.99 5 1.63
52 0.617 0.591 0.210- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.67
56 0.596 0.597 0.743- 37 1.63 42 1.67
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.184 0.174 0.156- 46 1.00
62 0.264 0.594 0.107- 47 1.01
63 0.108 0.626 0.704- 48 1.01
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.952 0.622 0.534- 51 0.99
67 0.515 0.596 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.441 0.752 0.649- 79 0.99
74 0.445 0.689 0.645- 42 1.68 11 1.72
75 0.788 0.680 0.721- 42 1.60
76 0.264 0.682 0.393- 11 1.61
77 0.543 0.680 0.881- 42 1.60
78 0.140 0.663 0.587- 11 1.78
79 0.436 0.791 0.661- 73 0.99
80 0.553 0.658 0.455- 11 1.69
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)
0.849542960 0.308017300 0.062465980
0.850198290 0.385343960 0.444318340
0.099505790 0.307682350 0.192476800
0.099596270 0.383642570 0.317651900
0.860063320 0.542952410 0.439806220
0.103342070 0.537788550 0.304817040
0.847237780 0.459124780 0.066644280
0.845919780 0.230047560 0.442237760
0.099334300 0.458702840 0.192277890
0.095662920 0.229247560 0.313617270
0.350902070 0.659152060 0.517655210
0.850176600 0.308284180 0.565099410
0.849395140 0.384746990 0.938985770
0.099825100 0.309648440 0.694748760
0.100571390 0.388273680 0.813195850
0.852466290 0.537562800 0.950998990
0.103833710 0.543247990 0.820613960
0.851221700 0.464475490 0.559952490
0.845955390 0.229329820 0.942556770
0.101288470 0.466553730 0.690184140
0.096153350 0.230538880 0.814896180
0.349622970 0.308026280 0.062579270
0.350186820 0.384870400 0.443353930
0.599649020 0.308258860 0.192449920
0.600751470 0.384167480 0.318097890
0.351361140 0.541387510 0.436016600
0.606961700 0.542108150 0.312144880
0.354148530 0.458971510 0.069056570
0.345500310 0.229682200 0.442106420
0.602512530 0.461296030 0.199688110
0.595782820 0.229803860 0.313863080
0.349094790 0.307911430 0.564798040
0.351296740 0.384926990 0.939755460
0.599484910 0.308771930 0.693554940
0.600237160 0.386911710 0.812095770
0.354153750 0.537153380 0.953542510
0.601047550 0.541548420 0.818871800
0.351676890 0.463803880 0.560380110
0.346192070 0.229328270 0.942690470
0.601598920 0.465019620 0.690765670
0.595996380 0.230038390 0.814592150
0.590820240 0.662854130 0.743600390
0.335317260 0.592679270 0.522721260
0.113176530 0.589477410 0.208448000
0.334849380 0.178098360 0.540282510
0.084554260 0.177502050 0.215911880
0.363789940 0.589505200 0.046701080
0.109238600 0.604110920 0.781818810
0.334853720 0.177827890 0.041056490
0.084977150 0.180015230 0.713814310
0.873901230 0.590966790 0.540036760
0.616717500 0.591480410 0.209892560
0.834596420 0.178584780 0.540732400
0.585036000 0.178145680 0.215889770
0.861543000 0.590138170 0.043684390
0.596246100 0.596990960 0.743456460
0.834866440 0.177823830 0.040892790
0.584739300 0.179246410 0.714261500
0.013034080 0.594387450 0.149009220
0.933739010 0.175345500 0.600972620
0.183566700 0.173951530 0.155800040
0.263506500 0.594156340 0.106907870
0.108200280 0.626350760 0.704008720
0.933872500 0.174147550 0.100992470
0.184555920 0.176121720 0.654115480
0.952362170 0.621935540 0.533619560
0.515182800 0.595620260 0.151144580
0.433850410 0.174734920 0.600552270
0.684006470 0.174499280 0.155759640
0.763126450 0.594487790 0.105592460
0.433858810 0.174316360 0.101202370
0.684091640 0.175691070 0.654256340
0.441033140 0.752090220 0.649263860
0.444637230 0.688593440 0.644622890
0.788166950 0.680459380 0.720719630
0.264311830 0.681955830 0.392746390
0.543058610 0.679836450 0.881466460
0.139954120 0.662870100 0.586591200
0.436105780 0.790911040 0.661111920
0.553149030 0.658174050 0.454989390
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)
0.84954296 0.30801730 0.06246598
0.85019829 0.38534396 0.44431834
0.09950579 0.30768235 0.19247680
0.09959627 0.38364257 0.31765190
0.86006332 0.54295241 0.43980622
0.10334207 0.53778855 0.30481704
0.84723778 0.45912478 0.06664428
0.84591978 0.23004756 0.44223776
0.09933430 0.45870284 0.19227789
0.09566292 0.22924756 0.31361727
0.35090207 0.65915206 0.51765521
0.85017660 0.30828418 0.56509941
0.84939514 0.38474699 0.93898577
0.09982510 0.30964844 0.69474876
0.10057139 0.38827368 0.81319585
0.85246629 0.53756280 0.95099899
0.10383371 0.54324799 0.82061396
0.85122170 0.46447549 0.55995249
0.84595539 0.22932982 0.94255677
0.10128847 0.46655373 0.69018414
0.09615335 0.23053888 0.81489618
0.34962297 0.30802628 0.06257927
0.35018682 0.38487040 0.44335393
0.59964902 0.30825886 0.19244992
0.60075147 0.38416748 0.31809789
0.35136114 0.54138751 0.43601660
0.60696170 0.54210815 0.31214488
0.35414853 0.45897151 0.06905657
0.34550031 0.22968220 0.44210642
0.60251253 0.46129603 0.19968811
0.59578282 0.22980386 0.31386308
0.34909479 0.30791143 0.56479804
0.35129674 0.38492699 0.93975546
0.59948491 0.30877193 0.69355494
0.60023716 0.38691171 0.81209577
0.35415375 0.53715338 0.95354251
0.60104755 0.54154842 0.81887180
0.35167689 0.46380388 0.56038011
0.34619207 0.22932827 0.94269047
0.60159892 0.46501962 0.69076567
0.59599638 0.23003839 0.81459215
0.59082024 0.66285413 0.74360039
0.33531726 0.59267927 0.52272126
0.11317653 0.58947741 0.20844800
0.33484938 0.17809836 0.54028251
0.08455426 0.17750205 0.21591188
0.36378994 0.58950520 0.04670108
0.10923860 0.60411092 0.78181881
0.33485372 0.17782789 0.04105649
0.08497715 0.18001523 0.71381431
0.87390123 0.59096679 0.54003676
0.61671750 0.59148041 0.20989256
0.83459642 0.17858478 0.54073240
0.58503600 0.17814568 0.21588977
0.86154300 0.59013817 0.04368439
0.59624610 0.59699096 0.74345646
0.83486644 0.17782383 0.04089279
0.58473930 0.17924641 0.71426150
0.01303408 0.59438745 0.14900922
0.93373901 0.17534550 0.60097262
0.18356670 0.17395153 0.15580004
0.26350650 0.59415634 0.10690787
0.10820028 0.62635076 0.70400872
0.93387250 0.17414755 0.10099247
0.18455592 0.17612172 0.65411548
0.95236217 0.62193554 0.53361956
0.51518280 0.59562026 0.15114458
0.43385041 0.17473492 0.60055227
0.68400647 0.17449928 0.15575964
0.76312645 0.59448779 0.10559246
0.43385881 0.17431636 0.10120237
0.68409164 0.17569107 0.65425634
0.44103314 0.75209022 0.64926386
0.44463723 0.68859344 0.64462289
0.78816695 0.68045938 0.72071963
0.26431183 0.68195583 0.39274639
0.54305861 0.67983645 0.88146646
0.13995412 0.66287010 0.58659120
0.43610578 0.79091104 0.66111192
0.55314903 0.65817405 0.45498939
position of ions in cartesian coordinates (Angst):
6.51013266 7.80090774 0.67696007
6.51515452 9.75929820 4.81519337
0.76252282 7.79242473 2.08592113
0.76321618 9.71620846 3.44247623
6.59075123 13.75092133 4.76629436
0.79192062 13.62014038 3.30338151
6.49246783 11.62788600 0.72224139
6.48236787 5.82623051 4.79264559
0.76120867 11.61719987 2.08376549
0.73307452 5.80596955 3.39875190
2.68899765 16.69381690 5.60996410
6.51498830 7.80766680 6.12412923
6.50899990 9.74417922 10.17603293
0.76496972 7.84221832 7.52917295
0.77068862 9.83349687 8.81281486
6.53253443 13.61442299 10.30622331
0.79568810 13.75840724 8.89320684
6.52299701 11.76339915 6.06835072
6.48264075 5.80805289 10.21473278
0.77618367 11.81603308 7.47970497
0.73683274 5.83867378 8.83124178
2.67919578 7.80113517 0.67818782
2.68351662 9.74730472 4.80474181
4.59517041 7.80702554 2.08562982
4.60361859 9.72950243 3.44730954
2.69251555 13.71128836 4.72522526
4.65120820 13.72953943 3.38279522
2.71387560 11.62400426 0.74838400
2.64760343 5.81697733 4.79122222
4.61711377 11.68287551 2.16407197
4.56554333 5.82005852 3.40141580
2.67514829 7.79822646 6.12086321
2.69202205 9.74873793 10.18437426
4.59391281 7.82001965 7.51623521
4.59967738 9.79900335 8.80089300
2.71391560 13.60405393 10.33378810
4.60588748 13.71536359 8.87432660
2.69493518 11.74638983 6.07298495
2.65290445 5.80801363 10.21618172
4.61011268 11.77717990 7.48600716
4.56717986 5.82599827 8.82794692
4.52751458 16.78757627 8.05859076
2.56956970 15.01031373 5.66486620
0.86728307 14.92922278 2.25900517
2.56598428 4.51055469 5.85518203
0.64794775 4.49545242 2.33989318
2.78775869 14.92992660 0.50611175
0.83710632 15.29983398 8.47277372
2.56601754 4.50370471 0.44493986
0.65118840 4.55910172 7.73579127
6.69679252 14.96694312 5.85251878
4.72596787 14.97995116 2.27466024
6.39559583 4.52287386 5.86005761
4.48318937 4.51175312 2.33965357
6.60209016 14.94595732 0.47341909
4.56909349 15.11951245 8.05703096
6.39766502 4.50360188 0.44316580
4.48091573 4.53963043 7.74063758
0.09988146 15.05357544 1.61485166
7.15533541 4.44083520 6.51289654
1.40668998 4.40553124 1.68844554
2.01927666 15.04772230 1.15858838
0.82914957 15.86308462 7.62952554
7.15635835 4.41049568 1.09448166
1.41427047 4.46049391 7.08881953
7.29804654 15.75126387 5.78297391
3.94789731 15.08479783 1.63799311
3.32463908 4.42537153 6.50834109
5.24160998 4.41940367 1.68800772
5.84791430 15.05611667 1.14433294
3.32470345 4.41477100 1.09675640
5.24226265 4.44958718 7.09034606
3.37968106 19.04758733 7.03624126
3.40729956 17.43945518 6.98594586
6.03980215 17.23345035 7.81062602
2.02544798 17.27134974 4.25629474
4.16151243 17.21767390 9.55268121
1.07248242 16.78798073 6.35704135
3.34192220 20.03077118 7.16464177
4.23883633 16.66904763 4.93083832
--------------------------------------------------------------------------------------------------------
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 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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 2360
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2097703E+04 (-0.1161204E+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 = 24174.21432593
-Hartree energ DENC = -38347.55228228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31024002
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00009663
eigenvalues EBANDS = -539.35672124
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.70281869 eV
energy without entropy = 2097.70291532 energy(sigma->0) = 2097.70285090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2240289E+04 (-0.2150635E+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 = 24174.21432593
-Hartree energ DENC = -38347.55228228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31024002
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01541066
eigenvalues EBANDS = -2779.66089068
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.58584346 eV
energy without entropy = -142.60125412 energy(sigma->0) = -142.59098035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3238591E+03 (-0.3205093E+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 = 24174.21432593
-Hartree energ DENC = -38347.55228228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31024002
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01446647
eigenvalues EBANDS = -3103.49007850
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.44490840 eV
energy without entropy = -466.43044193 energy(sigma->0) = -466.44008625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1276314E+02 (-0.1271498E+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 = 24174.21432593
-Hartree energ DENC = -38347.55228228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31024002
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01580768
eigenvalues EBANDS = -3116.25187584
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.20804695 eV
energy without entropy = -479.19223928 energy(sigma->0) = -479.20277773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4584803E+00 (-0.4582532E+00)
number of electron 325.9999770 magnetization
augmentation part 12.2065583 magnetization
Broyden mixing:
rms(total) = 0.42807E+01 rms(broyden)= 0.42774E+01
rms(prec ) = 0.44636E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24174.21432593
-Hartree energ DENC = -38347.55228228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31024002
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01584297
eigenvalues EBANDS = -3116.71032084
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.66652725 eV
energy without entropy = -479.65068428 energy(sigma->0) = -479.66124626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3254947E+02 (-0.1430202E+02)
number of electron 325.9999807 magnetization
augmentation part 9.4461553 magnetization
Broyden mixing:
rms(total) = 0.27138E+01 rms(broyden)= 0.27119E+01
rms(prec ) = 0.27744E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9105
0.9105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24174.21432593
-Hartree energ DENC = -38752.96415138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54622376
PAW double counting = 19925.80488360 -19256.83506151
entropy T*S EENTRO = 0.01057627
eigenvalues EBANDS = -2698.77572412
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.11705324 eV
energy without entropy = -447.12762951 energy(sigma->0) = -447.12057866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1919711E+01 (-0.7461647E+01)
number of electron 325.9999816 magnetization
augmentation part 9.1111627 magnetization
Broyden mixing:
rms(total) = 0.13667E+01 rms(broyden)= 0.13649E+01
rms(prec ) = 0.14336E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9970
1.2024 0.7916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24174.21432593
-Hartree energ DENC = -38807.88679647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.55816276
PAW double counting = 26945.97841243 -26277.04097457
entropy T*S EENTRO = -0.01426032
eigenvalues EBANDS = -2649.72750801
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.03676404 eV
energy without entropy = -449.02250371 energy(sigma->0) = -449.03201060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) : 0.2808159E+01 (-0.8146064E+00)
number of electron 325.9999813 magnetization
augmentation part 9.0845273 magnetization
Broyden mixing:
rms(total) = 0.86270E+00 rms(broyden)= 0.86093E+00
rms(prec ) = 0.91589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0532
1.4668 1.1564 0.5365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24174.21432593
-Hartree energ DENC = -38816.49326857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.14002225
PAW double counting = 30916.15078486 -30246.81149845
entropy T*S EENTRO = -0.02313087
eigenvalues EBANDS = -2641.28771463
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.22860528 eV
energy without entropy = -446.20547441 energy(sigma->0) = -446.22089499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.5595587E+00 (-0.1482772E+01)
number of electron 325.9999812 magnetization
augmentation part 9.4136608 magnetization
Broyden mixing:
rms(total) = 0.48460E+00 rms(broyden)= 0.48163E+00
rms(prec ) = 0.56175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1432
2.1847 0.9669 0.9669 0.4541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24174.21432593
-Hartree energ DENC = -38835.59517150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.81827960
PAW double counting = 33266.62638927 -32597.16215781
entropy T*S EENTRO = -0.00671235
eigenvalues EBANDS = -2624.56499131
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.78816396 eV
energy without entropy = -446.78145161 energy(sigma->0) = -446.78592651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.8168428E+00 (-0.6070324E-01)
number of electron 325.9999811 magnetization
augmentation part 9.2032108 magnetization
Broyden mixing:
rms(total) = 0.32310E+00 rms(broyden)= 0.32073E+00
rms(prec ) = 0.35547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
2.2572 1.0790 1.0790 0.8431 0.4072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24174.21432593
-Hartree energ DENC = -38862.08282510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57399623
PAW double counting = 35042.20187389 -34372.99312456
entropy T*S EENTRO = -0.05154278
eigenvalues EBANDS = -2599.71589894
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97132112 eV
energy without entropy = -445.91977834 energy(sigma->0) = -445.95414020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1076028E+00 (-0.2281705E+00)
number of electron 325.9999814 magnetization
augmentation part 9.3256554 magnetization
Broyden mixing:
rms(total) = 0.40278E+00 rms(broyden)= 0.40037E+00
rms(prec ) = 0.47032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1044
2.2982 1.5180 0.9528 0.9528 0.5549 0.3496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24174.21432593
-Hartree energ DENC = -38867.30054003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00983803
PAW double counting = 35103.87646100 -34434.61004983
entropy T*S EENTRO = 0.00988071
eigenvalues EBANDS = -2595.16071397
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.07892394 eV
energy without entropy = -446.08880466 energy(sigma->0) = -446.08221751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.8074010E-01 (-0.2272782E+00)
number of electron 325.9999812 magnetization
augmentation part 9.1245396 magnetization
Broyden mixing:
rms(total) = 0.34139E+00 rms(broyden)= 0.33810E+00
rms(prec ) = 0.38587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2024
2.3535 2.3535 0.9679 0.9679 0.9484 0.5134 0.3121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24174.21432593
-Hartree energ DENC = -38865.89243816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21161668
PAW double counting = 35097.63353794 -34428.32458802
entropy T*S EENTRO = -0.04349473
eigenvalues EBANDS = -2596.67901771
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99818385 eV
energy without entropy = -445.95468912 energy(sigma->0) = -445.98368560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.3943760E-01 (-0.1971244E+00)
number of electron 325.9999814 magnetization
augmentation part 9.3336070 magnetization
Broyden mixing:
rms(total) = 0.38006E+00 rms(broyden)= 0.37757E+00
rms(prec ) = 0.43896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1359
2.4025 2.4025 0.9691 0.9691 0.9284 0.6529 0.4710 0.2919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24174.21432593
-Hartree energ DENC = -38863.55679040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93615399
PAW double counting = 34766.71746918 -34097.24839015
entropy T*S EENTRO = -0.00874225
eigenvalues EBANDS = -2598.97352196
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.03762144 eV
energy without entropy = -446.02887919 energy(sigma->0) = -446.03470736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1071194E+00 (-0.3090837E-01)
number of electron 325.9999812 magnetization
augmentation part 9.2439771 magnetization
Broyden mixing:
rms(total) = 0.43309E-01 rms(broyden)= 0.39016E-01
rms(prec ) = 0.46689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1229
2.4822 2.4822 1.0672 0.9833 0.9833 0.6674 0.6674 0.4801 0.2932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24174.21432593
-Hartree energ DENC = -38862.76771425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04322729
PAW double counting = 34777.30049545 -34107.83283632
entropy T*S EENTRO = -0.07491747
eigenvalues EBANDS = -2599.69495692
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93050209 eV
energy without entropy = -445.85558461 energy(sigma->0) = -445.90552960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.8535392E-02 (-0.2370893E-02)
number of electron 325.9999812 magnetization
augmentation part 9.2321868 magnetization
Broyden mixing:
rms(total) = 0.31106E-01 rms(broyden)= 0.30258E-01
rms(prec ) = 0.34589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1121
2.5865 2.5865 1.1873 0.8768 0.8768 0.7875 0.7875 0.6552 0.4839 0.2932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24174.21432593
-Hartree energ DENC = -38862.89412249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07545424
PAW double counting = 34770.17162280 -34100.69677742
entropy T*S EENTRO = -0.07891548
eigenvalues EBANDS = -2599.61249927
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93903748 eV
energy without entropy = -445.86012200 energy(sigma->0) = -445.91273232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1710466E-02 (-0.3593084E-03)
number of electron 325.9999812 magnetization
augmentation part 9.2347628 magnetization
Broyden mixing:
rms(total) = 0.10797E-01 rms(broyden)= 0.10792E-01
rms(prec ) = 0.14157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1334
2.8630 2.2831 1.7365 0.9863 0.9863 0.8810 0.6769 0.6769 0.6115 0.4733
0.2928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24174.21432593
-Hartree energ DENC = -38862.99251070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11300285
PAW double counting = 34734.95825360 -34065.47424345
entropy T*S EENTRO = -0.07843380
eigenvalues EBANDS = -2599.56301660
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94074795 eV
energy without entropy = -445.86231415 energy(sigma->0) = -445.91460335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2154678E-02 (-0.1649239E-03)
number of electron 325.9999813 magnetization
augmentation part 9.2285276 magnetization
Broyden mixing:
rms(total) = 0.16272E-01 rms(broyden)= 0.16246E-01
rms(prec ) = 0.19504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1458
3.0099 2.2487 2.1353 0.9301 0.9301 0.7771 0.7771 0.7840 0.7840 0.5994
0.4806 0.2930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24174.21432593
-Hartree energ DENC = -38863.25019106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15838144
PAW double counting = 34734.26337492 -34064.78726208
entropy T*S EENTRO = -0.07897050
eigenvalues EBANDS = -2599.34443549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94290262 eV
energy without entropy = -445.86393212 energy(sigma->0) = -445.91657912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2440391E-02 (-0.2483461E-03)
number of electron 325.9999813 magnetization
augmentation part 9.2396831 magnetization
Broyden mixing:
rms(total) = 0.28473E-01 rms(broyden)= 0.28308E-01
rms(prec ) = 0.33471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2011
3.3221 2.2991 2.1232 1.2743 0.9185 0.9185 0.9431 0.9431 0.7176 0.7176
0.6649 0.4799 0.2930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24174.21432593
-Hartree energ DENC = -38863.06134469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15211579
PAW double counting = 34718.76509944 -34049.29069718
entropy T*S EENTRO = -0.07846508
eigenvalues EBANDS = -2599.52825141
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94534301 eV
energy without entropy = -445.86687793 energy(sigma->0) = -445.91918799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.3068161E-02 (-0.4806125E-03)
number of electron 325.9999812 magnetization
augmentation part 9.2225000 magnetization
Broyden mixing:
rms(total) = 0.42821E-01 rms(broyden)= 0.42549E-01
rms(prec ) = 0.49031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2145
3.1114 2.5023 2.5023 1.5507 1.0024 1.0024 0.9057 0.9057 0.7462 0.7462
0.6255 0.6255 0.4839 0.2930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24174.21432593
-Hartree energ DENC = -38862.37154135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14447927
PAW double counting = 34709.38581552 -34039.90967197
entropy T*S EENTRO = -0.07801869
eigenvalues EBANDS = -2600.21567410
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94841118 eV
energy without entropy = -445.87039249 energy(sigma->0) = -445.92240495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.5117176E-03 (-0.1426209E-03)
number of electron 325.9999812 magnetization
augmentation part 9.2357023 magnetization
Broyden mixing:
rms(total) = 0.59641E-02 rms(broyden)= 0.53926E-02
rms(prec ) = 0.65881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2535
3.5835 2.5028 2.5028 1.9804 0.9651 0.9651 1.0283 1.0283 0.7363 0.7363
0.2930 0.6991 0.6991 0.4828 0.6000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24174.21432593
-Hartree energ DENC = -38862.29098497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13833119
PAW double counting = 34715.00432456 -34045.52754394
entropy T*S EENTRO = -0.07814207
eigenvalues EBANDS = -2600.29110781
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94892289 eV
energy without entropy = -445.87078083 energy(sigma->0) = -445.92287554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1297565E-02 (-0.5920834E-04)
number of electron 325.9999813 magnetization
augmentation part 9.2350045 magnetization
Broyden mixing:
rms(total) = 0.37418E-02 rms(broyden)= 0.37275E-02
rms(prec ) = 0.42382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2823
4.4690 2.7406 2.3634 1.5657 1.1449 1.1449 1.0117 1.0117 0.7459 0.7459
0.2930 0.8085 0.7049 0.7049 0.4832 0.5789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24174.21432593
-Hartree energ DENC = -38862.21537330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14513255
PAW double counting = 34714.37713239 -34044.89984601
entropy T*S EENTRO = -0.07835837
eigenvalues EBANDS = -2600.37510787
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95022046 eV
energy without entropy = -445.87186209 energy(sigma->0) = -445.92410100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.6293763E-03 (-0.2923880E-04)
number of electron 325.9999813 magnetization
augmentation part 9.2365165 magnetization
Broyden mixing:
rms(total) = 0.13773E-01 rms(broyden)= 0.13742E-01
rms(prec ) = 0.15783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
4.7152 2.8777 2.4308 1.5641 1.1702 1.1702 0.9338 0.9338 0.8633 0.8633
0.7838 0.7838 0.2930 0.7013 0.7013 0.4833 0.5988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24174.21432593
-Hartree energ DENC = -38862.23284921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14844580
PAW double counting = 34716.25851630 -34046.78345630
entropy T*S EENTRO = -0.07845537
eigenvalues EBANDS = -2600.35925119
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95084983 eV
energy without entropy = -445.87239447 energy(sigma->0) = -445.92469805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1478586E-03 (-0.1567424E-04)
number of electron 325.9999813 magnetization
augmentation part 9.2336556 magnetization
Broyden mixing:
rms(total) = 0.21165E-02 rms(broyden)= 0.19733E-02
rms(prec ) = 0.21839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3509
5.6033 2.8395 2.3324 1.7135 1.7135 1.0921 1.0921 0.9623 0.9623 0.7642
0.7642 0.8721 0.8721 0.2930 0.6913 0.6913 0.4835 0.5735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24174.21432593
-Hartree energ DENC = -38862.11816993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14584336
PAW double counting = 34717.96548591 -34048.49002280
entropy T*S EENTRO = -0.07858983
eigenvalues EBANDS = -2600.47174455
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95099769 eV
energy without entropy = -445.87240786 energy(sigma->0) = -445.92480108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.2538864E-03 (-0.6358607E-05)
number of electron 325.9999813 magnetization
augmentation part 9.2341594 magnetization
Broyden mixing:
rms(total) = 0.14997E-02 rms(broyden)= 0.14945E-02
rms(prec ) = 0.17474E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3812
5.9892 3.1794 2.2347 2.2347 1.0773 1.0773 1.2595 1.2438 0.9629 0.9629
0.2930 0.7735 0.7735 0.8284 0.8284 0.7287 0.7287 0.4835 0.5837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24174.21432593
-Hartree energ DENC = -38862.04209516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14263800
PAW double counting = 34717.20175285 -34047.72573817
entropy T*S EENTRO = -0.07858599
eigenvalues EBANDS = -2600.54542326
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95125158 eV
energy without entropy = -445.87266559 energy(sigma->0) = -445.92505625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.1762341E-03 (-0.2090190E-05)
number of electron 325.9999813 magnetization
augmentation part 9.2332784 magnetization
Broyden mixing:
rms(total) = 0.21037E-02 rms(broyden)= 0.20850E-02
rms(prec ) = 0.24231E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4351
7.0147 3.1419 2.4814 2.4814 1.3663 1.3663 1.0918 1.0918 0.2930 0.9522
0.9522 0.7712 0.7712 0.8721 0.8721 0.4835 0.7251 0.7251 0.6771 0.5715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24174.21432593
-Hartree energ DENC = -38862.02697757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14349773
PAW double counting = 34718.98738114 -34049.51201758
entropy T*S EENTRO = -0.07857387
eigenvalues EBANDS = -2600.56093781
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95142781 eV
energy without entropy = -445.87285395 energy(sigma->0) = -445.92523653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.7610953E-04 (-0.6095701E-06)
number of electron 325.9999813 magnetization
augmentation part 9.2331603 magnetization
Broyden mixing:
rms(total) = 0.21465E-02 rms(broyden)= 0.21456E-02
rms(prec ) = 0.24989E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4299
7.1749 3.2643 2.4951 2.4951 1.1085 1.1085 1.3155 1.1111 1.1111 0.9941
0.9941 0.2930 0.7763 0.7763 0.8479 0.8479 0.8569 0.4835 0.6984 0.6984
0.5762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24174.21432593
-Hartree energ DENC = -38862.02037261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14414230
PAW double counting = 34718.87036295 -34049.39495535
entropy T*S EENTRO = -0.07856128
eigenvalues EBANDS = -2600.56832007
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95150392 eV
energy without entropy = -445.87294265 energy(sigma->0) = -445.92531683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.3033606E-04 (-0.5102386E-06)
number of electron 325.9999813 magnetization
augmentation part 9.2339305 magnetization
Broyden mixing:
rms(total) = 0.71828E-03 rms(broyden)= 0.68833E-03
rms(prec ) = 0.79191E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4778
7.4631 3.0300 3.0300 2.4064 1.6646 1.6646 1.1073 1.1073 1.1440 1.1440
0.9650 0.9650 0.2930 0.7757 0.7757 0.8541 0.8541 0.4835 0.8215 0.6928
0.6928 0.5762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24174.21432593
-Hartree energ DENC = -38862.02412466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14408694
PAW double counting = 34719.15079321 -34049.67544121
entropy T*S EENTRO = -0.07855860
eigenvalues EBANDS = -2600.56449007
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95153426 eV
energy without entropy = -445.87297566 energy(sigma->0) = -445.92534806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.3546301E-04 (-0.2080791E-06)
number of electron 325.9999813 magnetization
augmentation part 9.2338107 magnetization
Broyden mixing:
rms(total) = 0.34963E-03 rms(broyden)= 0.34934E-03
rms(prec ) = 0.40006E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
7.6644 3.9193 2.8261 2.2888 2.2888 1.4999 1.1072 1.1072 1.0153 1.0153
1.0701 1.0701 0.2930 0.7749 0.7749 0.8472 0.8472 0.8840 0.8840 0.4835
0.6977 0.6977 0.5763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24174.21432593
-Hartree energ DENC = -38862.02117136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14465542
PAW double counting = 34719.11371272 -34049.63856924
entropy T*S EENTRO = -0.07856172
eigenvalues EBANDS = -2600.56783568
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95156972 eV
energy without entropy = -445.87300800 energy(sigma->0) = -445.92538248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1458528E-04 (-0.9457793E-07)
number of electron 325.9999813 magnetization
augmentation part 9.2336240 magnetization
Broyden mixing:
rms(total) = 0.27782E-03 rms(broyden)= 0.27451E-03
rms(prec ) = 0.31904E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5111
7.6909 4.0672 2.9367 2.3882 2.3882 1.1260 1.1260 1.2525 1.2525 1.1610
1.1610 1.0226 1.0226 0.2930 0.7773 0.7773 0.8438 0.8438 0.9291 0.4835
0.7476 0.6997 0.6997 0.5765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24174.21432593
-Hartree energ DENC = -38862.01525890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14463113
PAW double counting = 34719.30107524 -34049.82601574
entropy T*S EENTRO = -0.07855876
eigenvalues EBANDS = -2600.57365742
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95158431 eV
energy without entropy = -445.87302555 energy(sigma->0) = -445.92539805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5359198E-05 (-0.4004492E-07)
number of electron 325.9999813 magnetization
augmentation part 9.2336240 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24174.21432593
-Hartree energ DENC = -38862.01051778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14446457
PAW double counting = 34719.09195457 -34049.61678632
entropy T*S EENTRO = -0.07856083
eigenvalues EBANDS = -2600.57834402
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95158967 eV
energy without entropy = -445.87302884 energy(sigma->0) = -445.92540272
--------------------------------------------------------------------------------------------------------
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 -89.9272 2 -89.9343 3 -89.9227 4 -89.9161 5 -90.0671
6 -90.0827 7 -89.8077 8 -90.2752 9 -89.8034 10 -90.2676
11 -89.7583 12 -89.8975 13 -89.9346 14 -89.9265 15 -90.0195
16 -90.2312 17 -90.1871 18 -89.9112 19 -90.2582 20 -89.9714
21 -90.2737 22 -89.9285 23 -89.9439 24 -89.9275 25 -89.9040
26 -89.9988 27 -90.1475 28 -89.8096 29 -90.2770 30 -89.8320
31 -90.2708 32 -89.8993 33 -89.9449 34 -89.9087 35 -89.9798
36 -90.2112 37 -90.3152 38 -89.9148 39 -90.2597 40 -89.9700
41 -90.2707 42 -90.0442 43 -76.1310 44 -76.8564 45 -77.0466
46 -77.0471 47 -76.8097 48 -76.3148 49 -77.0487 50 -77.0553
51 -76.3816 52 -76.8300 53 -77.0402 54 -77.0471 55 -76.8474
56 -76.5471 57 -77.0489 58 -77.0438 59 -40.0544 60 -40.3550
61 -40.3835 62 -39.9279 63 -39.3076 64 -40.3797 65 -40.3582
66 -39.8920 67 -39.9969 68 -40.3656 69 -40.3799 70 -39.9507
71 -40.3819 72 -40.3507 73 -37.2901 74 -67.9065 75 -80.2532
76 -79.5230 77 -80.2413 78 -79.6607 79 -77.6999 80 -79.2235
E-fermi : -0.9515 XC(G=0): -5.5300 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6800 2.00000
2 -24.1746 2.00000
3 -24.0892 2.00000
4 -23.3677 2.00000
5 -23.0186 2.00000
6 -21.8910 2.00000
7 -21.7862 2.00000
8 -21.7427 2.00000
9 -21.6773 2.00000
10 -21.2573 2.00000
11 -21.2557 2.00000
12 -21.2540 2.00000
13 -21.2495 2.00000
14 -21.0961 2.00000
15 -21.0546 2.00000
16 -20.8182 2.00000
17 -20.7582 2.00000
18 -20.6262 2.00000
19 -20.5449 2.00000
20 -20.4953 2.00000
21 -20.4060 2.00000
22 -20.1753 2.00000
23 -14.9022 2.00000
24 -12.4374 2.00000
25 -11.7430 2.00000
26 -11.4332 2.00000
27 -11.3653 2.00000
28 -11.0004 2.00000
29 -10.9460 2.00000
30 -10.8122 2.00000
31 -10.6337 2.00000
32 -10.4832 2.00000
33 -10.4750 2.00000
34 -10.3644 2.00000
35 -10.3535 2.00000
36 -10.2331 2.00000
37 -10.1774 2.00000
38 -10.1315 2.00000
39 -10.1133 2.00000
40 -10.0712 2.00000
41 -9.7396 2.00000
42 -9.7219 2.00000
43 -9.6885 2.00000
44 -9.6367 2.00000
45 -9.5565 2.00000
46 -9.3683 2.00000
47 -9.2898 2.00000
48 -9.2359 2.00000
49 -9.1195 2.00000
50 -8.9046 2.00000
51 -8.8919 2.00000
52 -8.7432 2.00000
53 -8.6991 2.00000
54 -8.5404 2.00000
55 -8.3500 2.00000
56 -8.1526 2.00000
57 -7.9258 2.00000
58 -7.8933 2.00000
59 -7.8166 2.00000
60 -7.7729 2.00000
61 -7.7158 2.00000
62 -7.6416 2.00000
63 -7.4999 2.00000
64 -7.2990 2.00000
65 -7.1861 2.00000
66 -7.0793 2.00000
67 -7.0329 2.00000
68 -6.9873 2.00000
69 -6.9218 2.00000
70 -6.9171 2.00000
71 -6.8263 2.00000
72 -6.6927 2.00000
73 -6.5923 2.00000
74 -6.5429 2.00000
75 -6.3716 2.00000
76 -6.3303 2.00000
77 -6.2904 2.00000
78 -6.2756 2.00000
79 -6.1356 2.00000
80 -5.9157 2.00000
81 -5.9025 2.00000
82 -5.8825 2.00000
83 -5.7910 2.00000
84 -5.7711 2.00000
85 -5.6517 2.00000
86 -5.5988 2.00000
87 -5.5661 2.00000
88 -5.5206 2.00000
89 -5.4844 2.00000
90 -5.1964 2.00000
91 -5.1395 2.00000
92 -5.1034 2.00000
93 -5.0837 2.00000
94 -5.0684 2.00000
95 -5.0658 2.00000
96 -4.9960 2.00000
97 -4.9475 2.00000
98 -4.8598 2.00000
99 -4.8386 2.00000
100 -4.8028 2.00000
101 -4.7810 2.00000
102 -4.7432 2.00000
103 -4.7201 2.00000
104 -4.6835 2.00000
105 -4.6744 2.00000
106 -4.6240 2.00000
107 -4.5969 2.00000
108 -4.5299 2.00000
109 -4.4988 2.00000
110 -4.4884 2.00000
111 -4.4510 2.00000
112 -4.3125 2.00000
113 -4.2881 2.00000
114 -4.2285 2.00000
115 -4.2003 2.00000
116 -4.1858 2.00000
117 -4.1493 2.00000
118 -4.1362 2.00000
119 -4.0787 2.00000
120 -4.0117 2.00000
121 -3.9705 2.00000
122 -3.9028 2.00000
123 -3.8346 2.00000
124 -3.7981 2.00000
125 -3.7374 2.00000
126 -3.6967 2.00000
127 -3.6289 2.00000
128 -3.6163 2.00000
129 -3.5675 2.00000
130 -3.5603 2.00000
131 -3.5422 2.00000
132 -3.4769 2.00000
133 -3.4274 2.00000
134 -3.3147 2.00000
135 -3.2468 2.00000
136 -3.2302 2.00000
137 -3.0160 2.00000
138 -2.6848 2.00000
139 -2.6758 2.00000
140 -2.6115 2.00000
141 -2.5042 2.00000
142 -2.4264 2.00000
143 -2.4104 2.00000
144 -2.3743 2.00000
145 -2.3673 2.00000
146 -2.3199 2.00000
147 -2.3008 2.00000
148 -2.2843 2.00000
149 -2.2620 2.00000
150 -2.1520 2.00000
151 -2.0870 2.00000
152 -2.0405 2.00000
153 -2.0263 2.00000
154 -1.9445 2.00000
155 -1.9156 2.00000
156 -1.8990 2.00000
157 -1.8414 2.00000
158 -1.7384 2.00000
159 -1.6512 2.00001
160 -1.5174 2.00047
161 -1.0877 1.90596
162 -0.9922 1.33628
163 -0.9748 1.19555
164 -0.6526 -0.05578
165 0.2323 -0.00000
166 0.5594 -0.00000
167 0.5664 -0.00000
168 0.6229 -0.00000
169 0.6262 -0.00000
170 0.6338 -0.00000
171 0.8129 -0.00000
172 0.8466 -0.00000
173 0.8933 -0.00000
174 0.9091 -0.00000
175 0.9992 -0.00000
176 1.1005 -0.00000
177 1.1505 -0.00000
178 1.2885 -0.00000
179 1.5352 -0.00000
180 1.5441 -0.00000
181 1.6395 -0.00000
182 1.6548 -0.00000
183 1.9845 -0.00000
184 1.9985 -0.00000
185 2.0558 -0.00000
186 2.1392 -0.00000
187 2.1940 -0.00000
188 2.2364 -0.00000
189 2.3212 -0.00000
190 2.3549 -0.00000
191 2.3875 -0.00000
192 2.4054 -0.00000
193 2.4610 -0.00000
194 2.4928 -0.00000
195 2.5538 -0.00000
196 2.7101 -0.00000
197 2.7278 -0.00000
198 2.7781 -0.00000
199 2.9235 -0.00000
200 2.9992 -0.00000
201 3.0971 -0.00000
202 3.1056 -0.00000
203 3.1127 -0.00000
204 3.1471 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6789 2.00000
2 -24.1738 2.00000
3 -24.0891 2.00000
4 -23.3685 2.00000
5 -23.0169 2.00000
6 -21.8900 2.00000
7 -21.6303 2.00000
8 -21.6269 2.00000
9 -21.5967 2.00000
10 -21.5938 2.00000
11 -21.5120 2.00000
12 -21.4881 2.00000
13 -20.9388 2.00000
14 -20.9357 2.00000
15 -20.9000 2.00000
16 -20.8961 2.00000
17 -20.6776 2.00000
18 -20.6572 2.00000
19 -20.6234 2.00000
20 -20.5254 2.00000
21 -20.4132 2.00000
22 -20.1756 2.00000
23 -14.9011 2.00000
24 -11.9097 2.00000
25 -11.9012 2.00000
26 -11.2654 2.00000
27 -11.2512 2.00000
28 -11.0239 2.00000
29 -11.0141 2.00000
30 -10.9024 2.00000
31 -10.8951 2.00000
32 -10.7203 2.00000
33 -10.6991 2.00000
34 -10.5870 2.00000
35 -10.5554 2.00000
36 -10.3740 2.00000
37 -10.3658 2.00000
38 -10.3421 2.00000
39 -10.3263 2.00000
40 -9.7818 2.00000
41 -9.7543 2.00000
42 -9.6448 2.00000
43 -9.6331 2.00000
44 -9.5987 2.00000
45 -9.4730 2.00000
46 -9.4670 2.00000
47 -9.4343 2.00000
48 -9.3533 2.00000
49 -9.3003 2.00000
50 -8.7470 2.00000
51 -8.7132 2.00000
52 -8.5826 2.00000
53 -8.5421 2.00000
54 -8.5226 2.00000
55 -8.4365 2.00000
56 -8.2711 2.00000
57 -8.0983 2.00000
58 -7.7239 2.00000
59 -7.6510 2.00000
60 -7.6152 2.00000
61 -7.6000 2.00000
62 -7.5139 2.00000
63 -7.4088 2.00000
64 -7.2811 2.00000
65 -7.0324 2.00000
66 -6.9460 2.00000
67 -6.8464 2.00000
68 -6.7588 2.00000
69 -6.7227 2.00000
70 -6.6043 2.00000
71 -6.5056 2.00000
72 -6.4204 2.00000
73 -6.3354 2.00000
74 -6.2056 2.00000
75 -6.1127 2.00000
76 -6.0531 2.00000
77 -6.0232 2.00000
78 -5.9956 2.00000
79 -5.8621 2.00000
80 -5.8491 2.00000
81 -5.8445 2.00000
82 -5.7028 2.00000
83 -5.6414 2.00000
84 -5.5368 2.00000
85 -5.5330 2.00000
86 -5.4539 2.00000
87 -5.4482 2.00000
88 -5.4265 2.00000
89 -5.3677 2.00000
90 -5.3376 2.00000
91 -5.2976 2.00000
92 -5.2521 2.00000
93 -5.2048 2.00000
94 -5.1483 2.00000
95 -5.1166 2.00000
96 -5.0594 2.00000
97 -5.0431 2.00000
98 -5.0179 2.00000
99 -4.9782 2.00000
100 -4.9608 2.00000
101 -4.9037 2.00000
102 -4.8204 2.00000
103 -4.7857 2.00000
104 -4.7374 2.00000
105 -4.6478 2.00000
106 -4.6151 2.00000
107 -4.5981 2.00000
108 -4.5699 2.00000
109 -4.5474 2.00000
110 -4.4719 2.00000
111 -4.4527 2.00000
112 -4.4002 2.00000
113 -4.3707 2.00000
114 -4.3272 2.00000
115 -4.2758 2.00000
116 -4.2265 2.00000
117 -4.2146 2.00000
118 -4.1510 2.00000
119 -4.1261 2.00000
120 -4.0536 2.00000
121 -4.0264 2.00000
122 -3.9886 2.00000
123 -3.9645 2.00000
124 -3.9337 2.00000
125 -3.8789 2.00000
126 -3.8386 2.00000
127 -3.8140 2.00000
128 -3.7627 2.00000
129 -3.6907 2.00000
130 -3.6190 2.00000
131 -3.4733 2.00000
132 -3.4141 2.00000
133 -3.3887 2.00000
134 -3.3752 2.00000
135 -3.3206 2.00000
136 -3.3033 2.00000
137 -3.2586 2.00000
138 -3.1764 2.00000
139 -3.1388 2.00000
140 -3.1094 2.00000
141 -3.0653 2.00000
142 -3.0032 2.00000
143 -2.9604 2.00000
144 -2.9398 2.00000
145 -2.6385 2.00000
146 -2.5596 2.00000
147 -2.4120 2.00000
148 -2.4066 2.00000
149 -2.2972 2.00000
150 -2.2792 2.00000
151 -2.2127 2.00000
152 -2.2089 2.00000
153 -2.1187 2.00000
154 -2.1080 2.00000
155 -1.9904 2.00000
156 -1.9450 2.00000
157 -1.9360 2.00000
158 -1.9133 2.00000
159 -1.8814 2.00000
160 -1.8593 2.00000
161 -1.7976 2.00000
162 -1.7345 2.00000
163 -1.6579 2.00001
164 -0.9792 1.23119
165 0.3128 -0.00000
166 0.3300 -0.00000
167 0.7685 -0.00000
168 0.7791 -0.00000
169 1.4397 -0.00000
170 1.4937 -0.00000
171 1.5491 -0.00000
172 1.5619 -0.00000
173 1.5766 -0.00000
174 1.5924 -0.00000
175 1.7055 -0.00000
176 1.7184 -0.00000
177 1.8857 -0.00000
178 1.9136 -0.00000
179 2.1266 -0.00000
180 2.1571 -0.00000
181 2.1642 -0.00000
182 2.1872 -0.00000
183 2.2818 -0.00000
184 2.2939 -0.00000
185 2.3025 -0.00000
186 2.3303 -0.00000
187 2.3423 -0.00000
188 2.3673 -0.00000
189 2.5053 -0.00000
190 2.5349 -0.00000
191 2.5603 -0.00000
192 2.5981 -0.00000
193 2.7229 -0.00000
194 2.7727 -0.00000
195 3.2273 -0.00000
196 3.2425 -0.00000
197 3.3297 -0.00000
198 3.3680 -0.00000
199 3.4066 -0.00000
200 3.4208 -0.00000
201 3.4660 -0.00000
202 3.4732 -0.00000
203 3.5541 -0.00000
204 3.6135 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6795 2.00000
2 -24.1742 2.00000
3 -24.0888 2.00000
4 -23.3673 2.00000
5 -23.0180 2.00000
6 -21.8905 2.00000
7 -21.7696 2.00000
8 -21.7601 2.00000
9 -21.6771 2.00000
10 -21.2566 2.00000
11 -21.2556 2.00000
12 -21.2542 2.00000
13 -21.2497 2.00000
14 -21.0960 2.00000
15 -21.0545 2.00000
16 -20.7946 2.00000
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18 -20.6320 2.00000
19 -20.5359 2.00000
20 -20.4946 2.00000
21 -20.4086 2.00000
22 -20.1757 2.00000
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24 -12.1921 2.00000
25 -12.1531 2.00000
26 -11.5381 2.00000
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30 -10.4347 2.00000
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32 -10.4021 2.00000
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34 -10.3141 2.00000
35 -10.2375 2.00000
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38 -10.1733 2.00000
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58 -7.8569 2.00000
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60 -7.7316 2.00000
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81 -5.9894 2.00000
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84 -5.6283 2.00000
85 -5.5751 2.00000
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100 -4.8658 2.00000
101 -4.8192 2.00000
102 -4.7680 2.00000
103 -4.7054 2.00000
104 -4.6928 2.00000
105 -4.6367 2.00000
106 -4.6061 2.00000
107 -4.5820 2.00000
108 -4.5535 2.00000
109 -4.5198 2.00000
110 -4.4431 2.00000
111 -4.4228 2.00000
112 -4.3454 2.00000
113 -4.3201 2.00000
114 -4.2673 2.00000
115 -4.1549 2.00000
116 -4.1357 2.00000
117 -4.1217 2.00000
118 -4.0266 2.00000
119 -3.9737 2.00000
120 -3.9461 2.00000
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122 -3.7445 2.00000
123 -3.7000 2.00000
124 -3.6873 2.00000
125 -3.6221 2.00000
126 -3.5460 2.00000
127 -3.5198 2.00000
128 -3.5073 2.00000
129 -3.4997 2.00000
130 -3.4903 2.00000
131 -3.4162 2.00000
132 -3.3982 2.00000
133 -3.3199 2.00000
134 -3.2176 2.00000
135 -3.2115 2.00000
136 -3.0520 2.00000
137 -3.0394 2.00000
138 -3.0100 2.00000
139 -2.8970 2.00000
140 -2.8140 2.00000
141 -2.7637 2.00000
142 -2.7480 2.00000
143 -2.6900 2.00000
144 -2.6447 2.00000
145 -2.3381 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 30378.11087-36119.36281 29915.40051 33.43585 103.78533 -0.14337
Hartree 34775.56479-29741.87366 33828.33745 -0.96785 93.73772 12.74509
E(xc) -1328.26342 -1329.87638 -1327.63611 0.26461 -0.11528 -0.25314
Local -69411.05253 61593.73051-67965.70389 -32.12439 -201.48789 -20.22075
n-local 889.06422 908.59433 908.40993 -1.31941 0.71478 4.19094
augment -22.44553 -20.68164 -24.10959 -0.03468 -0.03036 0.84945
Kinetic 4566.91112 4546.74231 4503.80974 -0.03625 3.59240 1.99347
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.5538161 -18.1706854 -16.9352985 -0.7821103 0.1967008 -0.8383183
in kB -5.7541738 -13.8416504 -12.9005855 -0.5957781 0.1498383 -0.6385950
external PRESSURE = -10.8321365 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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-.413E+02 0.110E+03 -.312E+02 0.465E+02 -.111E+03 0.358E+02 -.528E+01 0.808E+00 -.468E+01 0.362E-05 -.859E-04 -.131E-04
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.869E+00 0.470E+01 0.199E-04 -.194E-03 -.169E-04
0.398E+02 -.856E+02 -.277E+02 -.447E+02 0.866E+02 0.321E+02 0.495E+01 -.104E+01 -.432E+01 0.149E-04 0.312E-03 0.466E-06
0.947E+01 -.996E+02 0.160E+02 -.939E+01 0.103E+03 -.212E+02 0.802E-01 -.396E+01 0.550E+01 0.252E-03 0.579E-03 -.234E-03
-.416E+02 0.111E+03 -.308E+02 0.469E+02 -.112E+03 0.355E+02 -.530E+01 0.891E+00 -.469E+01 0.194E-04 -.190E-03 0.328E-04
-.413E+02 0.110E+03 0.300E+02 0.466E+02 -.111E+03 -.346E+02 -.528E+01 0.921E+00 0.463E+01 0.109E-04 -.866E-04 -.282E-05
-.244E+02 -.124E+03 0.243E+02 0.289E+02 0.130E+03 -.247E+02 -.459E+01 -.624E+01 0.327E+00 -.900E-05 0.444E-03 0.137E-03
0.378E+02 -.844E+02 0.310E+02 -.430E+02 0.853E+02 -.353E+02 0.518E+01 -.970E+00 0.437E+01 0.113E-04 0.318E-03 0.230E-04
-.414E+02 0.111E+03 -.312E+02 0.467E+02 -.112E+03 0.359E+02 -.529E+01 0.833E+00 -.469E+01 0.409E-05 -.917E-04 -.122E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.885E+00 0.470E+01 0.858E-05 -.194E-03 -.116E-04
0.327E+02 -.853E+02 -.321E+02 -.376E+02 0.863E+02 0.365E+02 0.484E+01 -.985E+00 -.442E+01 -.232E-04 0.298E-03 -.105E-04
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.861E+00 -.470E+01 0.216E-04 -.194E-03 0.339E-04
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.861E+00 0.465E+01 -.359E-05 -.866E-04 0.230E-05
-.627E+00 -.583E+02 0.812E+01 0.770E+00 0.524E+02 -.883E+01 -.237E+00 0.635E+01 0.866E+00 0.217E-04 -.101E-02 -.863E-05
0.252E+02 -.595E+03 -.569E+02 -.302E+02 0.609E+03 0.569E+02 0.501E+01 -.133E+02 0.628E-02 0.218E-03 0.513E-04 0.538E-03
-.206E+03 -.823E+03 -.561E+02 0.250E+03 0.837E+03 0.486E+02 -.448E+02 -.146E+02 0.751E+01 -.271E-02 0.159E-02 -.175E-02
0.123E+03 -.865E+03 0.339E+03 -.142E+03 0.882E+03 -.377E+03 0.181E+02 -.171E+02 0.377E+02 0.150E-02 0.999E-03 0.286E-02
0.454E+02 -.805E+03 -.325E+03 -.568E+02 0.819E+03 0.369E+03 0.115E+02 -.145E+02 -.437E+02 -.112E-02 0.136E-02 -.408E-02
0.188E+03 -.761E+03 -.352E+02 -.210E+03 0.772E+03 0.424E+02 0.222E+02 -.110E+02 -.719E+01 0.321E-02 0.263E-02 0.143E-02
0.136E+02 -.821E+03 -.274E+02 -.156E+02 0.866E+03 0.333E+02 0.198E+01 -.449E+02 -.598E+01 0.384E-04 -.339E-02 -.168E-03
-.239E+03 -.695E+03 0.233E+03 0.272E+03 0.697E+03 -.248E+03 -.327E+02 -.228E+01 0.141E+02 -.123E-02 0.315E-02 0.490E-02
-----------------------------------------------------------------------------------------------
-.798E+02 0.704E+02 0.391E+02 0.000E+00 -.114E-12 -.284E-12 0.798E+02 -.705E+02 -.391E+02 0.219E-03 0.367E-01 0.348E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51013 7.80091 0.67696 0.003436 -0.001161 0.004967
6.51515 9.75930 4.81519 0.002929 -0.005180 -0.001580
0.76252 7.79242 2.08592 0.001883 -0.000149 -0.002090
0.76322 9.71621 3.44248 0.006357 -0.003540 0.008850
6.59075 13.75092 4.76629 0.010536 -0.030916 -0.039518
0.79192 13.62014 3.30338 0.037565 0.008741 0.035044
6.49247 11.62789 0.72224 0.031341 -0.010434 -0.011745
6.48237 5.82623 4.79265 0.000444 -0.002720 -0.000942
0.76121 11.61720 2.08377 0.010611 0.001042 0.011277
0.73307 5.80597 3.39875 0.000374 -0.000100 0.000942
2.68900 16.69382 5.60996 -0.082422 0.011876 0.085329
6.51499 7.80767 6.12413 -0.000064 -0.004172 0.008933
6.50900 9.74418 10.17603 0.002596 -0.013171 -0.007890
0.76497 7.84222 7.52917 0.004367 0.001378 -0.006782
0.77069 9.83350 8.81281 0.008644 0.017618 -0.006846
6.53253 13.61442 10.30622 0.001335 -0.002732 0.002338
0.79569 13.75841 8.89321 -0.012913 -0.339597 0.103367
6.52300 11.76340 6.06835 0.003948 -0.023638 0.029293
6.48264 5.80805 10.21473 0.002214 -0.000280 -0.002301
0.77618 11.81603 7.47970 0.003519 0.047715 0.012624
0.73683 5.83867 8.83124 0.000396 -0.000882 0.006335
2.67920 7.80114 0.67819 -0.000542 0.003134 0.005817
2.68352 9.74730 4.80474 -0.002482 0.052439 0.023257
4.59517 7.80703 2.08563 0.000262 -0.009876 -0.004622
4.60362 9.72950 3.44731 -0.003320 -0.005488 0.005218
2.69252 13.71129 4.72523 0.023206 -0.232263 -0.185376
4.65121 13.72954 3.38280 0.024834 -0.009356 -0.004467
2.71388 11.62400 0.74838 -0.011660 -0.009501 -0.004710
2.64760 5.81698 4.79122 0.001257 0.007330 -0.003074
4.61711 11.68288 2.16407 -0.002247 -0.024232 -0.018103
4.56554 5.82006 3.40142 0.003213 -0.005085 0.002064
2.67515 7.79823 6.12086 0.000583 0.019622 -0.000720
2.69202 9.74874 10.18437 -0.003399 -0.005948 -0.008054
4.59391 7.82002 7.51624 -0.001066 -0.001198 -0.002002
4.59968 9.79900 8.80089 -0.002673 -0.006224 0.011668
2.71392 13.60405 10.33379 -0.002011 -0.012499 0.007183
4.60589 13.71536 8.87433 0.002887 0.041764 -0.026918
2.69494 11.74639 6.07298 -0.003132 0.046012 -0.013126
2.65290 5.80801 10.21618 0.003995 -0.001120 -0.001799
4.61011 11.77718 7.48601 -0.012184 0.006731 -0.005596
4.56718 5.82600 8.82795 0.001096 -0.001484 0.001755
4.52751 16.78758 8.05859 -0.064117 -0.056945 0.049046
2.56957 15.01031 5.66487 -0.172686 -0.191007 0.284418
0.86728 14.92922 2.25901 -0.013913 0.011636 -0.022689
2.56598 4.51055 5.85518 0.003227 0.007670 0.003077
0.64795 4.49545 2.33989 0.003698 0.000668 -0.000716
2.78776 14.92993 0.50611 0.003365 -0.001746 0.015152
0.83711 15.29983 8.47277 -0.009915 0.596556 -0.539551
2.56602 4.50370 0.44494 0.003625 0.001921 0.002074
0.65119 4.55910 7.73579 0.003514 0.003034 -0.000440
6.69679 14.96694 5.85252 0.146703 0.108895 0.030661
4.72597 14.97995 2.27466 0.006575 0.000335 -0.040745
6.39560 4.52287 5.86006 0.002595 -0.000961 0.000865
4.48319 4.51175 2.33965 0.001889 -0.000550 -0.002979
6.60209 14.94596 0.47342 -0.008574 0.010171 0.033598
4.56909 15.11951 8.05703 -0.052139 0.084260 0.014991
6.39767 4.50360 0.44317 0.003002 0.001435 0.001243
4.48092 4.53963 7.74064 0.004376 0.001231 -0.000619
0.09988 15.05358 1.61485 -0.002918 0.001429 -0.004261
7.15534 4.44084 6.51290 0.000516 -0.001071 -0.001365
1.40669 4.40553 1.68845 0.000315 -0.001841 0.000727
2.01928 15.04772 1.15859 0.009881 0.004937 -0.003453
0.82915 15.86308 7.62953 0.157573 -0.186568 0.283750
7.15636 4.41050 1.09448 0.000182 -0.001622 -0.002033
1.41427 4.46049 7.08882 -0.000540 -0.001098 0.001304
7.29805 15.75126 5.78297 -0.098196 -0.054385 -0.019827
3.94790 15.08480 1.63799 0.003451 0.013052 0.021785
3.32464 4.42537 6.50834 0.002003 -0.000010 -0.001471
5.24161 4.41940 1.68801 0.000389 -0.000602 0.001006
5.84791 15.05612 1.14433 -0.014188 0.017460 0.004004
3.32470 4.41477 1.09676 -0.000299 -0.001324 -0.001352
5.24226 4.44959 7.09035 0.000313 -0.003513 0.001379
3.37968 19.04759 7.03624 -0.094710 0.411699 0.156747
3.40730 17.43946 6.98595 0.039495 0.128080 0.015570
6.03980 17.23345 7.81063 -0.091530 0.053410 -0.045604
2.02545 17.27135 4.25629 0.009110 0.181855 -0.048068
4.16151 17.21767 9.55268 0.037927 -0.039211 0.106762
1.07248 16.78798 6.35704 -0.003799 -0.171656 0.083018
3.34192 20.03077 7.16464 0.038638 -0.307329 -0.089191
4.23884 16.66905 4.93084 0.091446 -0.120747 -0.294812
-----------------------------------------------------------------------------------
total drift: 0.027875 -0.007718 0.058909
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9515896670 eV
energy without entropy= -445.8730288364 energy(sigma->0) = -445.92540272
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.705 0.919 0.173 1.797
6 0.714 0.919 0.153 1.786
7 0.727 0.940 0.059 1.726
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.598 0.902 0.467 1.967
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.903 0.153 1.776
17 0.709 0.910 0.190 1.810
18 0.727 0.919 0.056 1.702
19 0.706 0.917 0.149 1.773
20 0.727 0.910 0.054 1.690
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.929 0.061 1.713
24 0.725 0.924 0.057 1.706
25 0.723 0.935 0.063 1.721
26 0.706 0.928 0.188 1.822
27 0.714 0.904 0.153 1.771
28 0.727 0.939 0.059 1.724
29 0.706 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.707 0.915 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.719 0.906 0.154 1.778
37 0.707 0.903 0.176 1.785
38 0.727 0.918 0.055 1.700
39 0.706 0.917 0.149 1.772
40 0.725 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.629 0.950 0.481 2.060
43 1.242 2.966 0.006 4.214
44 1.247 2.938 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.194
48 1.241 2.954 0.008 4.202
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.946 0.009 4.198
52 1.247 2.939 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.964 0.005 4.207
57 1.247 2.932 0.009 4.188
58 1.247 2.933 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 0.135 0.006 0.000 0.141
63 0.130 0.006 0.000 0.135
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.140 0.006 0.000 0.146
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 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.128 0.007 0.000 0.135
74 1.008 2.081 0.006 3.096
75 1.475 3.748 0.006 5.229
76 1.473 3.753 0.005 5.232
77 1.474 3.749 0.006 5.229
78 1.471 3.739 0.003 5.213
79 1.471 3.737 0.006 5.214
80 1.476 3.730 0.004 5.210
--------------------------------------------------
tot 61.80 110.36 5.06 177.22
total amount of memory used by VASP MPI-rank0 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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): 793.695
User time (sec): 791.931
System time (sec): 1.764
Elapsed time (sec): 793.767
Maximum memory used (kb): 1590696.
Average memory used (kb): N/A
Minor page faults: 174813
Major page faults: 0
Voluntary context switches: 8373