iterations/neb0_image09_iter64_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 22:30:37
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 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.100 0.308 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.861 0.542 0.439- 51 1.63 6 2.37 18 2.38 27 2.38
6 0.105 0.538 0.305- 44 1.68 9 2.34 5 2.37 26 2.38
7 0.849 0.459 0.066- 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 0.100 0.459 0.193- 4 2.34 6 2.34 28 2.36 7 2.36
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.354 0.659 0.517- 76 1.62 80 1.69 43 1.71 74 1.73 78 1.79
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.100 0.310 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.812- 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 0.103 0.544 0.821- 48 1.60 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.561- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.101 0.467 0.691- 38 2.38 18 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.350 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.35 38 2.36
24 0.600 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.541 0.435- 43 1.62 6 2.38 38 2.38 27 2.38
27 0.609 0.541 0.310- 52 1.67 30 2.38 26 2.38 5 2.38
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 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 0.198- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 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 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 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 0.600 0.542 0.819- 56 1.62 40 2.38 36 2.39 16 2.40
38 0.351 0.464 0.561- 23 2.36 26 2.38 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.587 0.663 0.746- 75 1.60 77 1.60 56 1.67 74 1.68
43 0.340 0.592 0.525- 26 1.62 11 1.71
44 0.113 0.590 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.111 0.604 0.780- 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 0.875 0.591 0.539- 66 0.99 5 1.63
52 0.617 0.591 0.209- 67 1.01 27 1.67
53 0.835 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.02 16 1.67
56 0.592 0.597 0.745- 37 1.62 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 0.012 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.113 0.626 0.701- 48 1.01
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.948 0.623 0.529- 51 0.99
67 0.515 0.596 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.434 0.754 0.656- 79 0.98
74 0.440 0.689 0.647- 42 1.68 11 1.73
75 0.783 0.681 0.718- 42 1.60
76 0.266 0.684 0.394- 11 1.62
77 0.547 0.679 0.886- 42 1.60
78 0.140 0.661 0.585- 11 1.79
79 0.437 0.793 0.659- 73 0.98
80 0.554 0.660 0.452- 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)
0.849691410 0.307884180 0.062640190
0.850186420 0.385227700 0.444502620
0.099626880 0.307601880 0.192747410
0.100017630 0.383585760 0.318163170
0.861362040 0.542449960 0.439350820
0.104653840 0.537959330 0.304762890
0.849310670 0.458870690 0.065801880
0.845897500 0.229907620 0.442307490
0.100034270 0.458704050 0.193050460
0.095684290 0.229143760 0.313698600
0.353527160 0.659314970 0.517215800
0.850103550 0.308134930 0.565185750
0.850073780 0.384450970 0.938425450
0.100085160 0.309574290 0.694494840
0.100810240 0.388286760 0.812349910
0.851930840 0.537752420 0.951222500
0.103410370 0.543605220 0.820849630
0.851197940 0.464305180 0.560765410
0.846042160 0.229224570 0.942598670
0.101385250 0.466947230 0.690664030
0.096300550 0.230449870 0.814910550
0.349505790 0.307869960 0.062692970
0.350037330 0.385461900 0.444359670
0.599541170 0.308054950 0.192659790
0.600222920 0.384009280 0.318492690
0.353817030 0.541326570 0.435134790
0.609400990 0.541203940 0.310273220
0.353299190 0.458700850 0.068446740
0.345582340 0.229852690 0.442137860
0.603225030 0.460533170 0.197701280
0.595786850 0.229567640 0.313881770
0.349192110 0.308234940 0.564435770
0.350630390 0.384633930 0.939526680
0.599247780 0.308711130 0.693539620
0.599921490 0.386857430 0.812246350
0.353578580 0.536981770 0.953665250
0.600305160 0.541619720 0.819266440
0.351365580 0.464288930 0.560573630
0.346231710 0.229210900 0.942763780
0.600902890 0.465130990 0.691043920
0.595992060 0.229947710 0.814596900
0.587429160 0.663055110 0.746044630
0.340057280 0.592131970 0.524690720
0.112831830 0.589596300 0.208342020
0.334881530 0.178325350 0.540480960
0.084621590 0.177418010 0.215933860
0.363982330 0.589225350 0.047076790
0.110812240 0.604362870 0.779571290
0.334859110 0.177709790 0.041092930
0.084961380 0.179889130 0.713935540
0.875457470 0.590685890 0.539060210
0.617363040 0.591193150 0.209471410
0.834665660 0.178433240 0.540785710
0.585009650 0.177926070 0.215845930
0.861193390 0.590070560 0.044613660
0.592453030 0.597214290 0.744781340
0.834877730 0.177699950 0.040885110
0.584878360 0.179111870 0.714376880
0.012165470 0.594198240 0.149011810
0.933796170 0.175236170 0.601033810
0.183616810 0.173844920 0.155816640
0.263429690 0.594226110 0.106778480
0.113424520 0.625645880 0.700664200
0.933897040 0.174012970 0.100955660
0.184520270 0.176007520 0.654225960
0.947827590 0.622643300 0.529355940
0.514616860 0.595670660 0.151972070
0.434017170 0.174780890 0.600557180
0.684006110 0.174333870 0.155716380
0.761778910 0.594753630 0.105859430
0.433873790 0.174166200 0.101215540
0.684188030 0.175512450 0.654360250
0.434271390 0.753878890 0.655710350
0.440363970 0.688761080 0.647375870
0.782772050 0.681476720 0.718109550
0.265578040 0.683672210 0.393597040
0.547406670 0.678716540 0.886368740
0.140140070 0.661016520 0.584620260
0.437067480 0.792516980 0.659190850
0.553831430 0.659733900 0.451619150
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)
0.84969141 0.30788418 0.06264019
0.85018642 0.38522770 0.44450262
0.09962688 0.30760188 0.19274741
0.10001763 0.38358576 0.31816317
0.86136204 0.54244996 0.43935082
0.10465384 0.53795933 0.30476289
0.84931067 0.45887069 0.06580188
0.84589750 0.22990762 0.44230749
0.10003427 0.45870405 0.19305046
0.09568429 0.22914376 0.31369860
0.35352716 0.65931497 0.51721580
0.85010355 0.30813493 0.56518575
0.85007378 0.38445097 0.93842545
0.10008516 0.30957429 0.69449484
0.10081024 0.38828676 0.81234991
0.85193084 0.53775242 0.95122250
0.10341037 0.54360522 0.82084963
0.85119794 0.46430518 0.56076541
0.84604216 0.22922457 0.94259867
0.10138525 0.46694723 0.69066403
0.09630055 0.23044987 0.81491055
0.34950579 0.30786996 0.06269297
0.35003733 0.38546190 0.44435967
0.59954117 0.30805495 0.19265979
0.60022292 0.38400928 0.31849269
0.35381703 0.54132657 0.43513479
0.60940099 0.54120394 0.31027322
0.35329919 0.45870085 0.06844674
0.34558234 0.22985269 0.44213786
0.60322503 0.46053317 0.19770128
0.59578685 0.22956764 0.31388177
0.34919211 0.30823494 0.56443577
0.35063039 0.38463393 0.93952668
0.59924778 0.30871113 0.69353962
0.59992149 0.38685743 0.81224635
0.35357858 0.53698177 0.95366525
0.60030516 0.54161972 0.81926644
0.35136558 0.46428893 0.56057363
0.34623171 0.22921090 0.94276378
0.60090289 0.46513099 0.69104392
0.59599206 0.22994771 0.81459690
0.58742916 0.66305511 0.74604463
0.34005728 0.59213197 0.52469072
0.11283183 0.58959630 0.20834202
0.33488153 0.17832535 0.54048096
0.08462159 0.17741801 0.21593386
0.36398233 0.58922535 0.04707679
0.11081224 0.60436287 0.77957129
0.33485911 0.17770979 0.04109293
0.08496138 0.17988913 0.71393554
0.87545747 0.59068589 0.53906021
0.61736304 0.59119315 0.20947141
0.83466566 0.17843324 0.54078571
0.58500965 0.17792607 0.21584593
0.86119339 0.59007056 0.04461366
0.59245303 0.59721429 0.74478134
0.83487773 0.17769995 0.04088511
0.58487836 0.17911187 0.71437688
0.01216547 0.59419824 0.14901181
0.93379617 0.17523617 0.60103381
0.18361681 0.17384492 0.15581664
0.26342969 0.59422611 0.10677848
0.11342452 0.62564588 0.70066420
0.93389704 0.17401297 0.10095566
0.18452027 0.17600752 0.65422596
0.94782759 0.62264330 0.52935594
0.51461686 0.59567066 0.15197207
0.43401717 0.17478089 0.60055718
0.68400611 0.17433387 0.15571638
0.76177891 0.59475363 0.10585943
0.43387379 0.17416620 0.10121554
0.68418803 0.17551245 0.65436025
0.43427139 0.75387889 0.65571035
0.44036397 0.68876108 0.64737587
0.78277205 0.68147672 0.71810955
0.26557804 0.68367221 0.39359704
0.54740667 0.67871654 0.88636874
0.14014007 0.66101652 0.58462026
0.43706748 0.79251698 0.65919085
0.55383143 0.65973390 0.45161915
position of ions in cartesian coordinates (Angst):
6.51127024 7.79753632 0.67884803
6.51506356 9.75635378 4.81719046
0.76345074 7.79038673 2.08885380
0.76644510 9.71476967 3.44801700
6.60070345 13.73819618 4.76135907
0.80197284 13.62446558 3.30279468
6.50835260 11.62145087 0.71311208
6.48219713 5.82268637 4.79340127
0.76657261 11.61723051 2.09213803
0.73323828 5.80334069 3.39963329
2.70911398 16.69794279 5.60520210
6.51442851 7.80388686 6.12506492
6.51420038 9.73668216 10.16996059
0.76696259 7.84034038 7.52642115
0.77251895 9.83382814 8.80364719
6.52843122 13.61922534 10.30864555
0.79244401 13.76745452 8.89576086
6.52281493 11.75908585 6.07716055
6.48330568 5.80538730 10.21518686
0.77692531 11.82599894 7.48490567
0.73796074 5.83641950 8.83139751
2.67829782 7.79717618 0.67942002
2.68237106 9.76228517 4.81564128
4.59434394 7.80186127 2.08790424
4.59956826 9.72549583 3.45158809
2.71133528 13.70974498 4.71566885
4.66990073 13.70663923 3.36251156
2.70736702 11.61714947 0.74177512
2.64823203 5.82129520 4.79156294
4.62257373 11.66355517 2.14254017
4.56557421 5.81407596 3.40161835
2.67589406 7.80641974 6.11693719
2.68691574 9.74131584 10.18189491
4.59209566 7.81847982 7.51606918
4.59725837 9.79762864 8.80252488
2.70950802 13.59970770 10.33511827
4.60019847 13.71716935 8.87860342
2.69254958 11.75867430 6.07508218
2.65320822 5.80504110 10.21697620
4.60477894 11.78000048 7.48902263
4.56714675 5.82370169 8.82799840
4.50152840 16.79266633 8.08507963
2.60589294 14.99645270 5.68620975
0.86464160 14.93223381 2.25785664
2.56623065 4.51630348 5.85733269
0.64846371 4.49332400 2.34013138
2.78923299 14.92283906 0.51018341
0.84916528 15.30621492 8.44841676
2.56605885 4.50071368 0.44533477
0.65106755 4.55590808 7.73710507
6.70871814 14.95982899 5.84193565
4.73091471 14.97267596 2.27009613
6.39612642 4.51903592 5.86063534
4.48298745 4.50619123 2.33917846
6.59941107 14.94424502 0.48348983
4.54002681 15.12516855 8.07138902
6.39775153 4.50046447 0.44308257
4.48198136 4.53622304 7.74188799
0.09322521 15.04878347 1.61487973
7.15577343 4.43806629 6.51355967
1.40707398 4.40283121 1.68862544
2.01868806 15.04948931 1.15718615
0.86918344 15.84523269 7.59328011
7.15654641 4.40708728 1.09408274
1.41399728 4.45760165 7.09001683
7.26329760 15.76918874 5.73676795
3.94356046 15.08607427 1.64696084
3.32591698 4.42653578 6.50839430
5.24160722 4.41521446 1.68753890
5.83758797 15.06284938 1.14722617
3.32481824 4.41096801 1.09689912
5.24300129 4.44506341 7.09147216
3.32786509 19.09288754 7.10610355
3.37455314 17.44370086 7.01578062
5.99846050 17.25921571 7.78233990
2.03515108 17.31481912 4.26551346
4.19483205 17.18931084 9.60580849
1.07390737 16.74103659 6.33568176
3.34929181 20.07144354 7.14382263
4.24406563 16.70855270 4.89431415
--------------------------------------------------------------------------------------------------------
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 810209. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9194. 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 2349
Maximum index for augmentation-charges 4217 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2096405E+04 (-0.1161086E+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 = 24076.62561729
-Hartree energ DENC = -38251.55121885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21065136
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00476087
eigenvalues EBANDS = -538.97252313
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.40464043 eV
energy without entropy = 2096.39987956 energy(sigma->0) = 2096.40305347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2237157E+04 (-0.2145862E+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 = 24076.62561729
-Hartree energ DENC = -38251.55121885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21065136
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02043716
eigenvalues EBANDS = -2776.14527334
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.75243349 eV
energy without entropy = -140.77287065 energy(sigma->0) = -140.75924587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3255197E+03 (-0.3220553E+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 = 24076.62561729
-Hartree energ DENC = -38251.55121885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21065136
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01485141
eigenvalues EBANDS = -3101.62969294
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.27214166 eV
energy without entropy = -466.25729025 energy(sigma->0) = -466.26719119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1292003E+02 (-0.1286733E+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 = 24076.62561729
-Hartree energ DENC = -38251.55121885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21065136
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01629932
eigenvalues EBANDS = -3114.54827948
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.19217611 eV
energy without entropy = -479.17587679 energy(sigma->0) = -479.18674300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4790221E+00 (-0.4787727E+00)
number of electron 325.9999821 magnetization
augmentation part 12.2020876 magnetization
Broyden mixing:
rms(total) = 0.42705E+01 rms(broyden)= 0.42671E+01
rms(prec ) = 0.44534E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24076.62561729
-Hartree energ DENC = -38251.55121885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21065136
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01632802
eigenvalues EBANDS = -3115.02727292
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.67119826 eV
energy without entropy = -479.65487023 energy(sigma->0) = -479.66575558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3256930E+02 (-0.1430345E+02)
number of electron 325.9999843 magnetization
augmentation part 9.4438289 magnetization
Broyden mixing:
rms(total) = 0.27111E+01 rms(broyden)= 0.27092E+01
rms(prec ) = 0.27722E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9084
0.9084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24076.62561729
-Hartree energ DENC = -38656.66177345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.43116680
PAW double counting = 19897.02709792 -19228.03597370
entropy T*S EENTRO = 0.01554765
eigenvalues EBANDS = -2697.38545993
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.10190322 eV
energy without entropy = -447.11745087 energy(sigma->0) = -447.10708577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2022427E+01 (-0.7610087E+01)
number of electron 325.9999855 magnetization
augmentation part 9.1006726 magnetization
Broyden mixing:
rms(total) = 0.13660E+01 rms(broyden)= 0.13642E+01
rms(prec ) = 0.14327E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9939
1.1952 0.7926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24076.62561729
-Hartree energ DENC = -38712.41207817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.44595615
PAW double counting = 26871.22870677 -26202.27288907
entropy T*S EENTRO = -0.01529815
eigenvalues EBANDS = -2647.60621906
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.12433004 eV
energy without entropy = -449.10903190 energy(sigma->0) = -449.11923066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) : 0.2907545E+01 (-0.8148115E+00)
number of electron 325.9999848 magnetization
augmentation part 9.1002703 magnetization
Broyden mixing:
rms(total) = 0.82914E+00 rms(broyden)= 0.82761E+00
rms(prec ) = 0.87569E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0610
1.4961 1.1383 0.5486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24076.62561729
-Hartree energ DENC = -38720.26114550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.98531980
PAW double counting = 30795.53469391 -30126.15667815
entropy T*S EENTRO = -0.02807694
eigenvalues EBANDS = -2639.79838994
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.21678533 eV
energy without entropy = -446.18870839 energy(sigma->0) = -446.20742635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.5461909E+00 (-0.1285335E+01)
number of electron 325.9999851 magnetization
augmentation part 9.4056258 magnetization
Broyden mixing:
rms(total) = 0.46612E+00 rms(broyden)= 0.46350E+00
rms(prec ) = 0.54110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1433
2.1767 0.9653 0.9653 0.4658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24076.62561729
-Hartree energ DENC = -38740.61511816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.79811037
PAW double counting = 33227.72029473 -32558.23877811
entropy T*S EENTRO = -0.00785832
eigenvalues EBANDS = -2621.92711824
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.76297623 eV
energy without entropy = -446.75511791 energy(sigma->0) = -446.76035679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.7120141E+00 (-0.5749515E-01)
number of electron 325.9999847 magnetization
augmentation part 9.1829973 magnetization
Broyden mixing:
rms(total) = 0.39188E+00 rms(broyden)= 0.38948E+00
rms(prec ) = 0.43483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1279
2.2338 1.0881 1.0881 0.8265 0.4028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24076.62561729
-Hartree energ DENC = -38765.84767194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46410652
PAW double counting = 34924.13530087 -34254.90058219
entropy T*S EENTRO = -0.04353353
eigenvalues EBANDS = -2598.36607332
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.05096210 eV
energy without entropy = -446.00742857 energy(sigma->0) = -446.03645093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1597177E+00 (-0.3413326E+00)
number of electron 325.9999853 magnetization
augmentation part 9.3168407 magnetization
Broyden mixing:
rms(total) = 0.41318E+00 rms(broyden)= 0.41048E+00
rms(prec ) = 0.48113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1071
2.3171 1.4912 0.9471 0.9471 0.5910 0.3489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24076.62561729
-Hartree energ DENC = -38771.34737687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85472984
PAW double counting = 34947.63313771 -34278.33613961
entropy T*S EENTRO = 0.01227125
eigenvalues EBANDS = -2593.53479357
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.21067977 eV
energy without entropy = -446.22295102 energy(sigma->0) = -446.21477018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2071231E+00 (-0.9419955E-01)
number of electron 325.9999849 magnetization
augmentation part 9.1492683 magnetization
Broyden mixing:
rms(total) = 0.24414E+00 rms(broyden)= 0.24108E+00
rms(prec ) = 0.27354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2327
2.4078 2.4078 0.9955 0.9955 0.9572 0.5416 0.3236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24076.62561729
-Hartree energ DENC = -38769.99340293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08138283
PAW double counting = 34976.47263469 -34307.12662748
entropy T*S EENTRO = -0.06172491
eigenvalues EBANDS = -2594.88331038
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.00355668 eV
energy without entropy = -445.94183177 energy(sigma->0) = -445.98298171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2377330E-01 (-0.9436769E-01)
number of electron 325.9999851 magnetization
augmentation part 9.3019634 magnetization
Broyden mixing:
rms(total) = 0.27568E+00 rms(broyden)= 0.27408E+00
rms(prec ) = 0.32051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1595
2.4187 2.4187 0.9525 0.9525 0.8578 0.8578 0.5056 0.3127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24076.62561729
-Hartree energ DENC = -38766.56091404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82455886
PAW double counting = 34656.48807968 -33986.97513350
entropy T*S EENTRO = -0.03989257
eigenvalues EBANDS = -2598.27151991
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.02732998 eV
energy without entropy = -445.98743741 energy(sigma->0) = -446.01403246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.4892028E-01 (-0.3452763E-01)
number of electron 325.9999849 magnetization
augmentation part 9.2213169 magnetization
Broyden mixing:
rms(total) = 0.60611E-01 rms(broyden)= 0.57444E-01
rms(prec ) = 0.65492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1636
2.3985 2.3985 1.4268 0.9494 0.9494 0.7806 0.7806 0.4802 0.3086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24076.62561729
-Hartree energ DENC = -38766.18649059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93874278
PAW double counting = 34660.40344870 -33990.90203238
entropy T*S EENTRO = -0.07807961
eigenvalues EBANDS = -2598.66149009
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97840970 eV
energy without entropy = -445.90033009 energy(sigma->0) = -445.95238316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.5316683E-02 (-0.1007102E-02)
number of electron 325.9999849 magnetization
augmentation part 9.2208671 magnetization
Broyden mixing:
rms(total) = 0.31836E-01 rms(broyden)= 0.31783E-01
rms(prec ) = 0.36747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1849
2.8222 2.4878 1.3169 0.9488 0.9488 0.9077 0.9077 0.7156 0.4844 0.3091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24076.62561729
-Hartree energ DENC = -38767.08105991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02283985
PAW double counting = 34669.17433751 -33999.67961650
entropy T*S EENTRO = -0.07951822
eigenvalues EBANDS = -2597.84820061
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98372638 eV
energy without entropy = -445.90420816 energy(sigma->0) = -445.95722031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1587515E-02 (-0.6820096E-03)
number of electron 325.9999850 magnetization
augmentation part 9.2356209 magnetization
Broyden mixing:
rms(total) = 0.22444E-01 rms(broyden)= 0.22205E-01
rms(prec ) = 0.27053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2078
3.0249 2.3419 1.9438 0.8789 0.8789 0.9782 0.9782 0.7956 0.6745 0.4820
0.3090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24076.62561729
-Hartree energ DENC = -38766.36417895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00642805
PAW double counting = 34610.72603390 -33941.20591338
entropy T*S EENTRO = -0.07870635
eigenvalues EBANDS = -2598.57646866
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98531390 eV
energy without entropy = -445.90660755 energy(sigma->0) = -445.95907845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1873032E-02 (-0.1182064E-03)
number of electron 325.9999850 magnetization
augmentation part 9.2314238 magnetization
Broyden mixing:
rms(total) = 0.91675E-02 rms(broyden)= 0.91551E-02
rms(prec ) = 0.12110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2565
3.3379 2.3112 2.3112 0.9430 0.9430 0.9655 0.9655 0.9247 0.9247 0.6597
0.4823 0.3090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24076.62561729
-Hartree energ DENC = -38766.39405441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03751122
PAW double counting = 34610.59684784 -33941.08900298
entropy T*S EENTRO = -0.07932630
eigenvalues EBANDS = -2598.56665380
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98718693 eV
energy without entropy = -445.90786063 energy(sigma->0) = -445.96074483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.3119863E-02 (-0.1648964E-03)
number of electron 325.9999850 magnetization
augmentation part 9.2354411 magnetization
Broyden mixing:
rms(total) = 0.26610E-01 rms(broyden)= 0.26580E-01
rms(prec ) = 0.31245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
3.6061 2.3722 2.3722 1.4955 0.9894 0.9894 0.9073 0.9073 0.7667 0.7667
0.3090 0.4825 0.6317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24076.62561729
-Hartree energ DENC = -38766.02638829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03609033
PAW double counting = 34606.76969813 -33937.26644008
entropy T*S EENTRO = -0.07851911
eigenvalues EBANDS = -2598.93223928
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99030679 eV
energy without entropy = -445.91178768 energy(sigma->0) = -445.96413376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1846405E-02 (-0.6092614E-03)
number of electron 325.9999849 magnetization
augmentation part 9.2213698 magnetization
Broyden mixing:
rms(total) = 0.29831E-01 rms(broyden)= 0.29563E-01
rms(prec ) = 0.34161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2841
3.4981 2.8170 2.3612 1.8833 0.9062 0.9062 0.9543 0.9543 0.8726 0.8726
0.6668 0.3090 0.4879 0.4879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24076.62561729
-Hartree energ DENC = -38765.52113520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03412424
PAW double counting = 34610.69068973 -33941.18628378
entropy T*S EENTRO = -0.07932844
eigenvalues EBANDS = -2599.43771125
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99215320 eV
energy without entropy = -445.91282476 energy(sigma->0) = -445.96571039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.8565390E-03 (-0.7547170E-04)
number of electron 325.9999850 magnetization
augmentation part 9.2284894 magnetization
Broyden mixing:
rms(total) = 0.61458E-02 rms(broyden)= 0.60580E-02
rms(prec ) = 0.69729E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3504
4.3812 2.8866 2.4546 1.7842 1.0560 1.0560 1.0256 1.0256 0.9206 0.9206
0.7234 0.7234 0.3090 0.4872 0.5016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24076.62561729
-Hartree energ DENC = -38765.25255627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02030502
PAW double counting = 34611.88962870 -33942.38180392
entropy T*S EENTRO = -0.07920775
eigenvalues EBANDS = -2599.69686701
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99300974 eV
energy without entropy = -445.91380198 energy(sigma->0) = -445.96660715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.8976002E-03 (-0.3321666E-04)
number of electron 325.9999850 magnetization
augmentation part 9.2296926 magnetization
Broyden mixing:
rms(total) = 0.19966E-02 rms(broyden)= 0.19113E-02
rms(prec ) = 0.21546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3567
4.9726 2.9729 2.4312 1.6095 1.3482 0.8859 0.8859 0.9640 0.9640 1.0665
0.3090 0.8011 0.8011 0.7185 0.4885 0.4885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24076.62561729
-Hartree energ DENC = -38765.19799194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02748026
PAW double counting = 34614.12658973 -33944.61921670
entropy T*S EENTRO = -0.07929518
eigenvalues EBANDS = -2599.75896500
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99390734 eV
energy without entropy = -445.91461216 energy(sigma->0) = -445.96747561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3648086E-03 (-0.2954504E-04)
number of electron 325.9999850 magnetization
augmentation part 9.2324274 magnetization
Broyden mixing:
rms(total) = 0.12554E-01 rms(broyden)= 0.12513E-01
rms(prec ) = 0.14430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3859
5.3953 2.9627 2.4617 1.6867 1.6867 1.0072 1.0072 0.9062 0.9062 0.9600
0.9600 0.3090 0.8614 0.7352 0.7352 0.4897 0.4897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24076.62561729
-Hartree energ DENC = -38765.15264085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02465467
PAW double counting = 34615.11144330 -33945.60386246
entropy T*S EENTRO = -0.07911635
eigenvalues EBANDS = -2599.80224195
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99427215 eV
energy without entropy = -445.91515579 energy(sigma->0) = -445.96790003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1150371E-03 (-0.4466927E-04)
number of electron 325.9999850 magnetization
augmentation part 9.2283130 magnetization
Broyden mixing:
rms(total) = 0.43203E-02 rms(broyden)= 0.41938E-02
rms(prec ) = 0.48972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
6.3738 3.1409 2.3660 2.2025 1.8128 1.1151 1.1151 1.0228 1.0228 0.8976
0.8976 0.3090 0.8164 0.8164 0.8126 0.7027 0.4870 0.4870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24076.62561729
-Hartree energ DENC = -38765.04994219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02482978
PAW double counting = 34615.43744304 -33945.93018299
entropy T*S EENTRO = -0.07936671
eigenvalues EBANDS = -2599.90465960
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99438718 eV
energy without entropy = -445.91502047 energy(sigma->0) = -445.96793161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1906939E-03 (-0.8573217E-05)
number of electron 325.9999850 magnetization
augmentation part 9.2300143 magnetization
Broyden mixing:
rms(total) = 0.19426E-02 rms(broyden)= 0.19254E-02
rms(prec ) = 0.22317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
6.8345 3.0161 2.4720 2.4720 1.6407 1.0965 1.0965 1.0349 1.0349 0.9078
0.9078 0.9756 0.9756 0.3090 0.7669 0.7669 0.6868 0.4864 0.4864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24076.62561729
-Hartree energ DENC = -38765.01162083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02331601
PAW double counting = 34614.76821207 -33945.26118943
entropy T*S EENTRO = -0.07926478
eigenvalues EBANDS = -2599.94152242
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99457788 eV
energy without entropy = -445.91531310 energy(sigma->0) = -445.96815628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.5904212E-04 (-0.3064802E-05)
number of electron 325.9999850 magnetization
augmentation part 9.2289247 magnetization
Broyden mixing:
rms(total) = 0.23865E-02 rms(broyden)= 0.23713E-02
rms(prec ) = 0.27552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4876
7.2833 2.8338 2.6995 2.6995 1.5240 1.2019 1.2019 1.0325 1.0325 0.8984
0.8984 0.9482 0.9482 0.8934 0.8934 0.3090 0.7775 0.7044 0.4864 0.4864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24076.62561729
-Hartree energ DENC = -38765.00642966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02506606
PAW double counting = 34614.80087538 -33945.29389621
entropy T*S EENTRO = -0.07932031
eigenvalues EBANDS = -2599.94842368
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99463692 eV
energy without entropy = -445.91531661 energy(sigma->0) = -445.96819682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.3832925E-04 (-0.1127886E-05)
number of electron 325.9999850 magnetization
augmentation part 9.2294548 magnetization
Broyden mixing:
rms(total) = 0.26864E-03 rms(broyden)= 0.24131E-03
rms(prec ) = 0.29640E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4638
7.2634 3.2632 2.5574 2.5574 1.1988 1.1988 1.2734 1.1324 1.1324 1.0395
1.0395 0.9058 0.9058 0.8807 0.8807 0.3090 0.7976 0.7318 0.6989 0.4862
0.4862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24076.62561729
-Hartree energ DENC = -38764.99386331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02443148
PAW double counting = 34614.25410749 -33944.74654155
entropy T*S EENTRO = -0.07929280
eigenvalues EBANDS = -2599.96100805
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99467525 eV
energy without entropy = -445.91538245 energy(sigma->0) = -445.96824432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2464419E-04 (-0.3534549E-06)
number of electron 325.9999850 magnetization
augmentation part 9.2296922 magnetization
Broyden mixing:
rms(total) = 0.67329E-03 rms(broyden)= 0.66882E-03
rms(prec ) = 0.76067E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4974
7.5245 3.2391 2.6557 2.5130 1.7927 1.7927 1.2469 1.2469 1.0162 1.0162
0.8882 0.8882 0.3090 0.9342 0.9342 0.8700 0.8700 0.7645 0.7645 0.7036
0.4863 0.4863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24076.62561729
-Hartree energ DENC = -38764.98989790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02438539
PAW double counting = 34614.59958721 -33945.09212962
entropy T*S EENTRO = -0.07928497
eigenvalues EBANDS = -2599.96485149
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99469989 eV
energy without entropy = -445.91541492 energy(sigma->0) = -445.96827157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.2752268E-04 (-0.1650939E-06)
number of electron 325.9999850 magnetization
augmentation part 9.2296322 magnetization
Broyden mixing:
rms(total) = 0.58460E-03 rms(broyden)= 0.58445E-03
rms(prec ) = 0.67408E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5422
7.7201 4.0612 2.9951 2.2953 2.2953 1.7306 1.1917 1.1917 1.0153 1.0153
1.0461 1.0461 0.8904 0.8904 0.3090 0.8489 0.8489 0.8480 0.8480 0.7051
0.7051 0.4863 0.4863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24076.62561729
-Hartree energ DENC = -38764.98684466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02489439
PAW double counting = 34614.62548553 -33945.11862235
entropy T*S EENTRO = -0.07928740
eigenvalues EBANDS = -2599.96784441
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99472741 eV
energy without entropy = -445.91544001 energy(sigma->0) = -445.96829828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1427822E-04 (-0.1987844E-06)
number of electron 325.9999850 magnetization
augmentation part 9.2293956 magnetization
Broyden mixing:
rms(total) = 0.35873E-03 rms(broyden)= 0.35256E-03
rms(prec ) = 0.40808E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5274
7.7643 4.1837 2.9620 2.3785 2.3785 1.1742 1.1742 1.4696 1.1613 1.1613
1.0634 1.0634 0.8907 0.8907 0.3090 1.0008 0.8494 0.8494 0.7844 0.7844
0.6952 0.6952 0.4863 0.4863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24076.62561729
-Hartree energ DENC = -38764.97602411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02489915
PAW double counting = 34614.68272919 -33945.17587096
entropy T*S EENTRO = -0.07929886
eigenvalues EBANDS = -2599.97866760
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99474169 eV
energy without entropy = -445.91544284 energy(sigma->0) = -445.96830874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2955876E-05 (-0.3828919E-07)
number of electron 325.9999850 magnetization
augmentation part 9.2293956 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24076.62561729
-Hartree energ DENC = -38764.97167510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02480777
PAW double counting = 34614.61046050 -33945.10348056
entropy T*S EENTRO = -0.07929677
eigenvalues EBANDS = -2599.98305199
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99474465 eV
energy without entropy = -445.91544788 energy(sigma->0) = -445.96831239
--------------------------------------------------------------------------------------------------------
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 -89.9460 2 -89.9491 3 -89.9396 4 -89.9326 5 -90.0836
6 -90.1074 7 -89.8235 8 -90.2876 9 -89.8174 10 -90.2793
11 -89.7530 12 -89.9072 13 -89.9462 14 -89.9349 15 -90.0262
16 -90.2501 17 -90.1842 18 -89.9301 19 -90.2736 20 -89.9837
21 -90.2886 22 -89.9422 23 -89.9549 24 -89.9439 25 -89.9214
26 -90.0120 27 -90.1683 28 -89.8158 29 -90.2891 30 -89.8427
31 -90.2822 32 -89.9097 33 -89.9524 34 -89.9209 35 -89.9969
36 -90.2148 37 -90.3186 38 -89.9222 39 -90.2712 40 -89.9870
41 -90.2856 42 -90.0208 43 -76.0889 44 -76.8653 45 -77.0588
46 -77.0592 47 -76.8186 48 -76.2468 49 -77.0594 50 -77.0669
51 -76.3832 52 -76.8511 53 -77.0506 54 -77.0589 55 -76.8486
56 -76.5396 57 -77.0624 58 -77.0552 59 -40.0374 60 -40.3669
61 -40.3946 62 -39.9475 63 -39.2238 64 -40.3945 65 -40.3696
66 -39.9152 67 -40.0173 68 -40.3789 69 -40.3919 70 -39.9188
71 -40.3926 72 -40.3629 73 -37.4747 74 -67.8455 75 -80.2001
76 -79.4303 77 -80.2507 78 -79.6120 79 -77.7602 80 -79.1306
E-fermi : -0.9643 XC(G=0): -5.5320 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6479 2.00000
2 -24.1443 2.00000
3 -23.9985 2.00000
4 -23.3081 2.00000
5 -22.9078 2.00000
6 -22.0067 2.00000
7 -21.7978 2.00000
8 -21.7546 2.00000
9 -21.6954 2.00000
10 -21.2690 2.00000
11 -21.2674 2.00000
12 -21.2659 2.00000
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14 -21.1118 2.00000
15 -21.0610 2.00000
16 -20.8299 2.00000
17 -20.7698 2.00000
18 -20.6328 2.00000
19 -20.5440 2.00000
20 -20.4916 2.00000
21 -20.3421 2.00000
22 -20.0797 2.00000
23 -14.8167 2.00000
24 -12.4496 2.00000
25 -11.7542 2.00000
26 -11.4443 2.00000
27 -11.3785 2.00000
28 -11.0070 2.00000
29 -10.9534 2.00000
30 -10.8251 2.00000
31 -10.6363 2.00000
32 -10.4961 2.00000
33 -10.4841 2.00000
34 -10.3728 2.00000
35 -10.3663 2.00000
36 -10.2307 2.00000
37 -10.1879 2.00000
38 -10.1395 2.00000
39 -10.1197 2.00000
40 -10.0744 2.00000
41 -9.7504 2.00000
42 -9.7312 2.00000
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48 -9.2480 2.00000
49 -9.1077 2.00000
50 -8.9117 2.00000
51 -8.9013 2.00000
52 -8.7519 2.00000
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55 -8.3621 2.00000
56 -8.1629 2.00000
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60 -7.7768 2.00000
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62 -7.6366 2.00000
63 -7.4828 2.00000
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65 -7.1946 2.00000
66 -7.0870 2.00000
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68 -6.9943 2.00000
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70 -6.9211 2.00000
71 -6.8410 2.00000
72 -6.6962 2.00000
73 -6.5836 2.00000
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76 -6.3426 2.00000
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78 -6.2269 2.00000
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80 -5.9194 2.00000
81 -5.8916 2.00000
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84 -5.7812 2.00000
85 -5.6616 2.00000
86 -5.6066 2.00000
87 -5.5535 2.00000
88 -5.5141 2.00000
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91 -5.1354 2.00000
92 -5.0955 2.00000
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94 -5.0788 2.00000
95 -5.0511 2.00000
96 -4.9554 2.00000
97 -4.9303 2.00000
98 -4.8493 2.00000
99 -4.8202 2.00000
100 -4.8044 2.00000
101 -4.7875 2.00000
102 -4.7306 2.00000
103 -4.7273 2.00000
104 -4.6781 2.00000
105 -4.6748 2.00000
106 -4.6209 2.00000
107 -4.5633 2.00000
108 -4.5234 2.00000
109 -4.5071 2.00000
110 -4.4812 2.00000
111 -4.4480 2.00000
112 -4.3126 2.00000
113 -4.2789 2.00000
114 -4.2131 2.00000
115 -4.2082 2.00000
116 -4.1916 2.00000
117 -4.1311 2.00000
118 -4.1175 2.00000
119 -4.0643 2.00000
120 -3.9900 2.00000
121 -3.9458 2.00000
122 -3.8739 2.00000
123 -3.8326 2.00000
124 -3.7970 2.00000
125 -3.7420 2.00000
126 -3.6886 2.00000
127 -3.6235 2.00000
128 -3.6112 2.00000
129 -3.5747 2.00000
130 -3.5733 2.00000
131 -3.5391 2.00000
132 -3.4832 2.00000
133 -3.3648 2.00000
134 -3.2978 2.00000
135 -3.2430 2.00000
136 -3.2275 2.00000
137 -2.9171 2.00000
138 -2.6947 2.00000
139 -2.6828 2.00000
140 -2.6230 2.00000
141 -2.5142 2.00000
142 -2.4371 2.00000
143 -2.4215 2.00000
144 -2.3889 2.00000
145 -2.3823 2.00000
146 -2.3271 2.00000
147 -2.3161 2.00000
148 -2.3020 2.00000
149 -2.2724 2.00000
150 -2.1624 2.00000
151 -2.0882 2.00000
152 -2.0533 2.00000
153 -2.0388 2.00000
154 -1.9793 2.00000
155 -1.9434 2.00000
156 -1.9176 2.00000
157 -1.8580 2.00000
158 -1.7374 2.00000
159 -1.6553 2.00001
160 -1.5292 2.00048
161 -1.0934 1.87889
162 -1.0058 1.34310
163 -0.9880 1.19935
164 -0.6635 -0.05495
165 0.2213 -0.00000
166 0.5458 -0.00000
167 0.5513 -0.00000
168 0.6125 -0.00000
169 0.6136 -0.00000
170 0.6208 -0.00000
171 0.8022 -0.00000
172 0.8361 -0.00000
173 0.8809 -0.00000
174 0.8936 -0.00000
175 0.9864 -0.00000
176 1.0871 -0.00000
177 1.1412 -0.00000
178 1.2756 -0.00000
179 1.5263 -0.00000
180 1.5330 -0.00000
181 1.6244 -0.00000
182 1.6398 -0.00000
183 1.9721 -0.00000
184 1.9867 -0.00000
185 2.0436 -0.00000
186 2.1254 -0.00000
187 2.1809 -0.00000
188 2.2256 -0.00000
189 2.3122 -0.00000
190 2.3455 -0.00000
191 2.3744 -0.00000
192 2.3942 -0.00000
193 2.4445 -0.00000
194 2.4843 -0.00000
195 2.5369 -0.00000
196 2.7045 -0.00000
197 2.7176 -0.00000
198 2.7595 -0.00000
199 2.9087 -0.00000
200 2.9878 -0.00000
201 3.0782 -0.00000
202 3.0936 -0.00000
203 3.1014 -0.00000
204 3.1376 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6470 2.00000
2 -24.1434 2.00000
3 -23.9982 2.00000
4 -23.3090 2.00000
5 -22.9061 2.00000
6 -22.0057 2.00000
7 -21.6420 2.00000
8 -21.6386 2.00000
9 -21.6085 2.00000
10 -21.6058 2.00000
11 -21.5274 2.00000
12 -21.5054 2.00000
13 -20.9503 2.00000
14 -20.9479 2.00000
15 -20.9114 2.00000
16 -20.9078 2.00000
17 -20.6765 2.00000
18 -20.6678 2.00000
19 -20.6296 2.00000
20 -20.5231 2.00000
21 -20.3454 2.00000
22 -20.0798 2.00000
23 -14.8157 2.00000
24 -11.9181 2.00000
25 -11.9172 2.00000
26 -11.2756 2.00000
27 -11.2625 2.00000
28 -11.0324 2.00000
29 -11.0266 2.00000
30 -10.9122 2.00000
31 -10.9116 2.00000
32 -10.7237 2.00000
33 -10.7066 2.00000
34 -10.5943 2.00000
35 -10.5609 2.00000
36 -10.3850 2.00000
37 -10.3772 2.00000
38 -10.3421 2.00000
39 -10.3335 2.00000
40 -9.7878 2.00000
41 -9.7627 2.00000
42 -9.6512 2.00000
43 -9.6420 2.00000
44 -9.5931 2.00000
45 -9.4852 2.00000
46 -9.4796 2.00000
47 -9.4297 2.00000
48 -9.3640 2.00000
49 -9.2594 2.00000
50 -8.7539 2.00000
51 -8.7137 2.00000
52 -8.5859 2.00000
53 -8.5538 2.00000
54 -8.5339 2.00000
55 -8.4473 2.00000
56 -8.2749 2.00000
57 -8.1169 2.00000
58 -7.7171 2.00000
59 -7.6553 2.00000
60 -7.6275 2.00000
61 -7.6098 2.00000
62 -7.5251 2.00000
63 -7.4181 2.00000
64 -7.2668 2.00000
65 -7.0215 2.00000
66 -6.9537 2.00000
67 -6.8354 2.00000
68 -6.7681 2.00000
69 -6.7333 2.00000
70 -6.5698 2.00000
71 -6.5121 2.00000
72 -6.4129 2.00000
73 -6.2685 2.00000
74 -6.1700 2.00000
75 -6.1220 2.00000
76 -6.0391 2.00000
77 -6.0300 2.00000
78 -5.9980 2.00000
79 -5.8663 2.00000
80 -5.8479 2.00000
81 -5.8451 2.00000
82 -5.7094 2.00000
83 -5.6476 2.00000
84 -5.5474 2.00000
85 -5.5440 2.00000
86 -5.4633 2.00000
87 -5.4584 2.00000
88 -5.4318 2.00000
89 -5.3626 2.00000
90 -5.3158 2.00000
91 -5.3025 2.00000
92 -5.2515 2.00000
93 -5.1913 2.00000
94 -5.1382 2.00000
95 -5.1148 2.00000
96 -5.0617 2.00000
97 -5.0259 2.00000
98 -5.0160 2.00000
99 -4.9770 2.00000
100 -4.9577 2.00000
101 -4.8586 2.00000
102 -4.8110 2.00000
103 -4.7703 2.00000
104 -4.7377 2.00000
105 -4.6374 2.00000
106 -4.6088 2.00000
107 -4.5945 2.00000
108 -4.5740 2.00000
109 -4.5316 2.00000
110 -4.4749 2.00000
111 -4.4417 2.00000
112 -4.4055 2.00000
113 -4.3746 2.00000
114 -4.3203 2.00000
115 -4.2721 2.00000
116 -4.2227 2.00000
117 -4.1995 2.00000
118 -4.1456 2.00000
119 -4.1173 2.00000
120 -4.0471 2.00000
121 -4.0174 2.00000
122 -3.9909 2.00000
123 -3.9465 2.00000
124 -3.9225 2.00000
125 -3.8819 2.00000
126 -3.8374 2.00000
127 -3.7814 2.00000
128 -3.7527 2.00000
129 -3.6967 2.00000
130 -3.6112 2.00000
131 -3.4500 2.00000
132 -3.4200 2.00000
133 -3.3805 2.00000
134 -3.3739 2.00000
135 -3.3141 2.00000
136 -3.2999 2.00000
137 -3.2455 2.00000
138 -3.1776 2.00000
139 -3.1380 2.00000
140 -3.1141 2.00000
141 -3.0661 2.00000
142 -2.9974 2.00000
143 -2.9644 2.00000
144 -2.8874 2.00000
145 -2.6451 2.00000
146 -2.5542 2.00000
147 -2.4230 2.00000
148 -2.4194 2.00000
149 -2.3083 2.00000
150 -2.2941 2.00000
151 -2.2254 2.00000
152 -2.2214 2.00000
153 -2.1285 2.00000
154 -2.1185 2.00000
155 -2.0017 2.00000
156 -1.9754 2.00000
157 -1.9552 2.00000
158 -1.9419 2.00000
159 -1.8984 2.00000
160 -1.8675 2.00000
161 -1.8102 2.00000
162 -1.7383 2.00000
163 -1.6561 2.00001
164 -0.9953 1.25867
165 0.3008 -0.00000
166 0.3164 -0.00000
167 0.7560 -0.00000
168 0.7642 -0.00000
169 1.4289 -0.00000
170 1.4787 -0.00000
171 1.5364 -0.00000
172 1.5507 -0.00000
173 1.5634 -0.00000
174 1.5830 -0.00000
175 1.6932 -0.00000
176 1.7048 -0.00000
177 1.8738 -0.00000
178 1.9047 -0.00000
179 2.1148 -0.00000
180 2.1422 -0.00000
181 2.1527 -0.00000
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183 2.2713 -0.00000
184 2.2786 -0.00000
185 2.2871 -0.00000
186 2.3143 -0.00000
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190 2.5255 -0.00000
191 2.5478 -0.00000
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195 3.2174 -0.00000
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200 3.4076 -0.00000
201 3.4601 -0.00000
202 3.4644 -0.00000
203 3.5437 -0.00000
204 3.5827 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6474 2.00000
2 -24.1438 2.00000
3 -23.9981 2.00000
4 -23.3077 2.00000
5 -22.9072 2.00000
6 -22.0062 2.00000
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106 -4.6060 2.00000
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128 -3.5183 2.00000
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130 -3.4968 2.00000
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135 -3.2137 2.00000
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138 -2.9495 2.00000
139 -2.9053 2.00000
140 -2.8247 2.00000
141 -2.7704 2.00000
142 -2.7634 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30254.97522-36037.63208 29859.21659 60.54934 47.12687 -0.30253
Hartree 34664.33783-29662.19422 33762.83892 14.43394 61.52268 14.22155
E(xc) -1328.12779 -1329.73972 -1327.46988 0.29238 -0.19260 -0.25141
Local -69177.58147 61433.86457-67844.19772 -72.62099 -116.87717 -21.97260
n-local 888.54616 908.29448 908.41445 -1.12373 0.40634 4.07582
augment -22.29801 -20.89598 -24.09799 -0.28079 0.44608 0.85995
Kinetic 4567.89432 4544.76515 4502.76489 -2.24772 7.83501 2.52253
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.6970767 -18.9811236 -17.9740837 -0.9975583 0.2671947 -0.8466900
in kB -5.8633035 -14.4590074 -13.6918876 -0.7598972 0.2035375 -0.6449722
external PRESSURE = -11.3380662 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.402E+02 -.876E+02 0.308E+02 -.453E+02 0.886E+02 -.352E+02 0.511E+01 -.104E+01 0.439E+01 0.338E-04 0.282E-03 0.167E-04
-.413E+02 0.110E+03 -.312E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.801E+00 -.468E+01 0.583E-05 -.757E-04 -.299E-05
-.417E+02 0.111E+03 0.313E+02 0.470E+02 -.112E+03 -.360E+02 -.531E+01 0.874E+00 0.470E+01 0.253E-04 -.188E-03 -.300E-04
0.403E+02 -.863E+02 -.276E+02 -.453E+02 0.874E+02 0.319E+02 0.499E+01 -.111E+01 -.430E+01 0.219E-04 0.303E-03 -.143E-04
0.866E+01 -.969E+02 0.156E+02 -.846E+01 0.101E+03 -.211E+02 -.104E+00 -.381E+01 0.561E+01 0.273E-03 0.569E-03 -.204E-03
-.417E+02 0.111E+03 -.308E+02 0.470E+02 -.112E+03 0.355E+02 -.530E+01 0.893E+00 -.470E+01 0.749E-05 -.185E-03 0.177E-04
-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.347E+02 -.528E+01 0.919E+00 0.463E+01 0.131E-04 -.787E-04 0.182E-05
-.214E+02 -.128E+03 0.273E+02 0.257E+02 0.135E+03 -.279E+02 -.433E+01 -.656E+01 0.604E+00 -.488E-04 0.357E-03 0.161E-03
0.388E+02 -.850E+02 0.297E+02 -.441E+02 0.860E+02 -.340E+02 0.526E+01 -.103E+01 0.428E+01 0.216E-04 0.305E-03 0.201E-04
-.415E+02 0.111E+03 -.310E+02 0.468E+02 -.112E+03 0.357E+02 -.530E+01 0.866E+00 -.468E+01 0.153E-04 -.823E-04 0.462E-05
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.876E+00 0.470E+01 0.874E-05 -.189E-03 -.229E-04
0.322E+02 -.862E+02 -.308E+02 -.370E+02 0.872E+02 0.351E+02 0.482E+01 -.103E+01 -.430E+01 0.439E-05 0.289E-03 -.290E-04
-.416E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.867E+00 -.470E+01 0.233E-04 -.191E-03 0.302E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.870E+00 0.466E+01 0.442E-05 -.788E-04 0.169E-05
0.605E+01 -.525E+02 -.194E+01 -.627E+01 0.457E+02 0.163E+01 0.182E+00 0.692E+01 0.268E+00 0.412E-04 -.101E-02 -.481E-04
0.299E+02 -.596E+03 -.605E+02 -.356E+02 0.610E+03 0.608E+02 0.571E+01 -.138E+02 -.226E+00 0.221E-03 -.172E-03 0.498E-03
-.209E+03 -.823E+03 -.478E+02 0.253E+03 0.838E+03 0.384E+02 -.442E+02 -.152E+02 0.936E+01 -.287E-02 0.139E-02 -.167E-02
0.125E+03 -.867E+03 0.334E+03 -.143E+03 0.886E+03 -.371E+03 0.179E+02 -.182E+02 0.368E+02 0.136E-02 0.841E-03 0.304E-02
0.386E+02 -.803E+03 -.320E+03 -.481E+02 0.817E+03 0.364E+03 0.945E+01 -.132E+02 -.443E+02 -.108E-02 0.119E-02 -.399E-02
0.189E+03 -.750E+03 -.300E+02 -.211E+03 0.760E+03 0.362E+02 0.219E+02 -.100E+02 -.615E+01 0.329E-02 0.263E-02 0.162E-02
0.969E+01 -.812E+03 -.219E+02 -.880E+01 0.858E+03 0.236E+02 -.901E+00 -.467E+02 -.163E+01 0.538E-04 -.352E-02 -.130E-03
-.237E+03 -.701E+03 0.231E+03 0.270E+03 0.704E+03 -.246E+03 -.328E+02 -.326E+01 0.153E+02 -.131E-02 0.282E-02 0.483E-02
-----------------------------------------------------------------------------------------------
-.751E+02 0.727E+02 0.352E+02 0.171E-12 -.216E-11 0.853E-13 0.752E+02 -.727E+02 -.351E+02 -.303E-03 0.345E-01 0.422E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51127 7.79754 0.67885 0.001008 0.011725 0.002612
6.51506 9.75635 4.81719 -0.002937 0.010600 -0.000941
0.76345 7.79039 2.08885 0.000831 0.009323 0.001311
0.76645 9.71477 3.44802 -0.011648 -0.001730 0.004679
6.60070 13.73820 4.76136 -0.019950 0.010051 0.014519
0.80197 13.62447 3.30279 0.060417 0.003495 0.013797
6.50835 11.62145 0.71311 -0.007837 0.004708 -0.003695
6.48220 5.82269 4.79340 -0.001188 -0.006187 -0.004418
0.76657 11.61723 2.09214 -0.000910 -0.019580 -0.028834
0.73324 5.80334 3.39963 0.001482 0.000548 0.001629
2.70911 16.69794 5.60520 -0.051573 0.019699 0.038815
6.51443 7.80389 6.12506 -0.000263 0.002110 0.002232
6.51420 9.73668 10.16996 0.003933 0.006836 -0.008823
0.76696 7.84034 7.52642 -0.003187 -0.006569 -0.006656
0.77252 9.83383 8.80365 -0.002551 -0.005220 0.007200
6.52843 13.61923 10.30865 0.022105 0.013097 -0.010903
0.79244 13.76745 8.89576 0.006858 -0.107705 0.014988
6.52281 11.75909 6.07716 0.004618 -0.010845 -0.005277
6.48331 5.80539 10.21519 0.000944 -0.000235 -0.000617
0.77693 11.82600 7.48491 -0.006542 0.008263 0.009312
0.73796 5.83642 8.83140 -0.000427 0.001753 0.000062
2.67830 7.79718 0.67942 0.004353 0.000324 0.006250
2.68237 9.76229 4.81564 0.007103 -0.025010 -0.036222
4.59434 7.80186 2.08790 0.004576 0.008948 -0.000266
4.59957 9.72550 3.45159 0.018998 0.006022 -0.010511
2.71134 13.70974 4.71567 0.017910 -0.052840 -0.015346
4.66990 13.70664 3.36251 -0.050076 0.032402 0.023612
2.70737 11.61715 0.74178 0.017388 -0.017338 0.013255
2.64823 5.82130 4.79156 0.001002 -0.009086 -0.007841
4.62257 11.66356 2.14254 0.002765 0.009763 0.010049
4.56557 5.81408 3.40162 0.003264 0.004999 -0.002595
2.67589 7.80642 6.11694 0.002779 -0.027982 0.020090
2.68692 9.74132 10.18189 0.005853 0.001565 -0.010540
4.59210 7.81848 7.51607 0.007350 0.007365 0.001904
4.59726 9.79763 8.80252 0.010447 -0.002905 0.004692
2.70951 13.59971 10.33512 -0.006306 0.001536 0.016979
4.60020 13.71717 8.87860 -0.011614 0.043586 -0.018136
2.69255 11.75867 6.07508 0.005171 0.020127 0.000255
2.65321 5.80504 10.21698 0.002889 -0.008134 -0.002878
4.60478 11.78000 7.48902 0.017050 -0.000604 -0.001673
4.56715 5.82370 8.82800 0.001995 0.001181 0.002077
4.50153 16.79267 8.08508 -0.031651 -0.002003 -0.031510
2.60589 14.99645 5.68621 -0.025513 0.004562 -0.033320
0.86464 14.93223 2.25786 -0.016586 0.008166 -0.006970
2.56623 4.51630 5.85733 -0.001392 0.007403 0.003553
0.64846 4.49332 2.34013 0.002840 0.004255 0.003811
2.78923 14.92284 0.51018 -0.003243 0.011485 0.014943
0.84917 15.30621 8.44842 -0.014145 0.200388 -0.208349
2.56606 4.50071 0.44533 0.000882 -0.001545 0.000403
0.65107 4.55591 7.73711 0.002047 0.006211 0.001670
6.70872 14.95983 5.84194 -0.022958 -0.063183 0.001449
4.73091 14.97268 2.27010 -0.005512 -0.004639 -0.007455
6.39613 4.51904 5.86064 0.001661 0.000965 -0.001845
4.48299 4.50619 2.33918 0.001887 0.002238 0.004488
6.59941 14.94425 0.48349 -0.002580 0.011826 0.001182
4.54003 15.12517 8.07139 0.028059 0.041036 0.003859
6.39775 4.50046 0.44308 0.002998 0.001595 -0.003393
4.48198 4.53622 7.74189 0.001765 0.003855 0.002469
0.09323 15.04878 1.61488 0.003798 0.010522 -0.009046
7.15577 4.43807 6.51356 0.002002 -0.003313 0.001231
1.40707 4.40283 1.68863 0.002139 -0.000003 0.000977
2.01869 15.04949 1.15719 -0.008175 0.001184 0.002693
0.86918 15.84523 7.59328 0.092404 -0.052233 0.077247
7.15655 4.40709 1.09408 0.000675 -0.001503 -0.000216
1.41400 4.45760 7.09002 0.002218 0.003675 -0.000244
7.26330 15.76919 5.73677 0.019380 0.041135 0.024337
3.94356 15.08607 1.64696 0.021488 -0.003668 -0.004503
3.32592 4.42654 6.50839 0.002989 0.006437 0.001497
5.24161 4.41521 1.68754 -0.000021 -0.002721 0.001198
5.83759 15.06285 1.14723 0.010039 -0.005314 0.004321
3.32482 4.41097 1.09690 0.001588 -0.002163 0.000770
5.24300 4.44506 7.09147 0.002631 -0.001003 0.002272
3.32787 19.09289 7.10610 -0.029572 0.112292 -0.036004
3.37455 17.44370 7.01578 0.014343 0.042763 0.016376
5.99846 17.25922 7.78234 -0.077056 -0.000143 0.026714
2.03515 17.31482 4.26551 0.014238 0.013464 0.111548
4.19483 17.18931 9.60581 0.003386 0.001859 -0.065527
1.07391 16.74104 6.33568 0.012520 -0.070073 0.068443
3.34929 20.07144 7.14382 -0.009082 -0.050063 0.029989
4.24407 16.70855 4.89431 -0.056573 -0.211803 -0.033206
-----------------------------------------------------------------------------------
total drift: 0.026091 -0.024779 0.053765
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9947446486 eV
energy without entropy= -445.9154478828 energy(sigma->0) = -445.96831239
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.057 1.705
2 0.723 0.929 0.061 1.714
3 0.725 0.925 0.057 1.706
4 0.723 0.934 0.062 1.719
5 0.706 0.919 0.173 1.797
6 0.714 0.919 0.154 1.787
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.940 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.596 0.889 0.453 1.938
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 0.917 0.060 1.700
16 0.719 0.903 0.153 1.775
17 0.709 0.908 0.188 1.805
18 0.727 0.919 0.055 1.701
19 0.706 0.917 0.149 1.772
20 0.727 0.911 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.930 0.062 1.715
24 0.725 0.924 0.057 1.705
25 0.723 0.933 0.062 1.719
26 0.707 0.924 0.184 1.815
27 0.715 0.903 0.152 1.769
28 0.727 0.940 0.059 1.726
29 0.706 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.706 0.915 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.931 0.062 1.716
34 0.725 0.924 0.057 1.706
35 0.723 0.923 0.060 1.707
36 0.719 0.906 0.154 1.780
37 0.707 0.904 0.176 1.787
38 0.727 0.921 0.056 1.703
39 0.706 0.917 0.149 1.773
40 0.725 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.629 0.948 0.478 2.054
43 1.244 2.953 0.006 4.203
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.938 0.009 4.194
48 1.241 2.953 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 2.947 0.009 4.200
52 1.247 2.940 0.009 4.196
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 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
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 0.136
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
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 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.131 0.007 0.000 0.139
74 1.008 2.075 0.006 3.090
75 1.475 3.747 0.006 5.228
76 1.473 3.750 0.005 5.229
77 1.474 3.748 0.006 5.228
78 1.471 3.739 0.003 5.213
79 1.471 3.742 0.007 5.220
80 1.475 3.731 0.004 5.210
--------------------------------------------------
tot 61.80 110.33 5.04 177.17
total amount of memory used by VASP MPI-rank0 810209. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9194. 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): 792.085
User time (sec): 790.269
System time (sec): 1.816
Elapsed time (sec): 792.438
Maximum memory used (kb): 1592916.
Average memory used (kb): N/A
Minor page faults: 165186
Major page faults: 0
Voluntary context switches: 10300