iterations/neb0_image07_iter17_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 11:51:10
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.36 18 2.36
3 0.099 0.307 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.35 2 2.36 23 2.36
5 0.859 0.542 0.438- 51 1.65 6 2.35 27 2.37 18 2.39
6 0.103 0.538 0.306- 44 1.68 9 2.35 5 2.35 26 2.35
7 0.847 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.338 0.660 0.521- 76 1.60 78 1.67 43 1.69 74 1.73 80 2.02
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.37
17 0.102 0.541 0.824- 48 1.62 16 2.36 36 2.37 20 2.40
18 0.851 0.464 0.561- 2 2.36 20 2.37 40 2.38 5 2.39
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.691- 18 2.37 38 2.37 15 2.38 17 2.40
21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.39
25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36
26 0.351 0.540 0.434- 43 1.66 6 2.35 27 2.36 38 2.39
27 0.607 0.541 0.312- 52 1.68 26 2.36 5 2.37 30 2.37
28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.461 0.198- 25 2.33 7 2.37 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.39
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 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 0.352 0.537 0.952- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.600 0.541 0.822- 56 1.64 36 2.36 16 2.37 40 2.39
38 0.351 0.463 0.562- 23 2.36 40 2.37 20 2.37 26 2.39
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- 38 2.37 35 2.38 18 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.601 0.660 0.745- 75 1.60 77 1.60 56 1.64 74 1.72
43 0.344 0.593 0.523- 26 1.66 11 1.69
44 0.113 0.590 0.210- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.68
48 0.116 0.602 0.776- 63 1.00 17 1.62
49 0.334 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.864 0.592 0.535- 66 0.98 5 1.65
52 0.616 0.591 0.210- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.68
56 0.594 0.596 0.743- 42 1.64 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.080 0.627 0.709- 48 1.00
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.950 0.621 0.530- 51 0.98
67 0.515 0.595 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.02
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.442 0.749 0.648- 79 1.01
74 0.453 0.687 0.643- 42 1.72 11 1.73
75 0.797 0.679 0.720- 42 1.60
76 0.294 0.679 0.384- 11 1.60
77 0.544 0.681 0.878- 42 1.60
78 0.135 0.666 0.577- 11 1.67
79 0.435 0.788 0.662- 73 1.01
80 0.570 0.694 0.483- 11 2.02
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)
0.849116690 0.307697660 0.062748450
0.849725820 0.385279240 0.444478410
0.099034400 0.307452980 0.192470630
0.099175210 0.383477680 0.317581470
0.859132350 0.542310220 0.437638130
0.102812470 0.537599140 0.305915170
0.847291660 0.459009770 0.066408730
0.845470180 0.229786030 0.442096110
0.099289710 0.458553560 0.192103940
0.095264320 0.229032750 0.313870060
0.337845730 0.659706650 0.520768340
0.849655150 0.308063280 0.564971970
0.849322840 0.384413070 0.939087210
0.099320060 0.309129160 0.694319340
0.100252220 0.387572190 0.812802890
0.851117400 0.537292960 0.949631440
0.101675370 0.541336680 0.823774080
0.851012460 0.464261880 0.560872230
0.845500770 0.229024320 0.942518670
0.100460170 0.465600780 0.690522880
0.095619470 0.230143290 0.814993990
0.349142430 0.307712280 0.062879970
0.349805520 0.384722560 0.443551300
0.599197670 0.307896550 0.192413300
0.600266170 0.383987290 0.317814300
0.351235770 0.539773210 0.433603600
0.606840890 0.540833920 0.311651100
0.353120910 0.458826020 0.068291450
0.345225250 0.229465330 0.441935050
0.601491800 0.460702320 0.198397530
0.595411790 0.229402120 0.314037900
0.348745100 0.307724270 0.564865090
0.350767810 0.384501170 0.939628810
0.599135240 0.308441700 0.693324230
0.599951560 0.386531130 0.812112280
0.352320590 0.537013060 0.951748160
0.600124330 0.540594170 0.822072830
0.351075820 0.463182310 0.561789680
0.345602220 0.229034700 0.942655030
0.601097240 0.464773100 0.690964620
0.595475700 0.229778150 0.814830230
0.601237160 0.660307510 0.744723410
0.344445270 0.592905610 0.522621500
0.112723320 0.589588590 0.209863190
0.334439750 0.177997040 0.540585400
0.084166090 0.177297990 0.215969330
0.363229100 0.589316590 0.046447090
0.115981390 0.601818960 0.775862230
0.334388170 0.177501770 0.041067090
0.084575640 0.179495830 0.714109090
0.864224910 0.592493440 0.534860010
0.615729260 0.590960530 0.210233210
0.834223290 0.178420520 0.541004780
0.584577910 0.177746360 0.215896770
0.862333680 0.589931490 0.043586900
0.593855690 0.595683360 0.742686840
0.834456070 0.177497100 0.040936430
0.584342970 0.178940090 0.714463160
0.012821620 0.593978180 0.149750540
0.933428820 0.175171400 0.601213870
0.183182130 0.173786100 0.155831870
0.262856520 0.593864610 0.106552810
0.080409440 0.627003510 0.709165080
0.933436430 0.173953420 0.101115060
0.184081040 0.175781980 0.654274960
0.950012080 0.621318300 0.530143300
0.514514550 0.594852350 0.150542870
0.433474780 0.174669970 0.600873110
0.683560820 0.174172630 0.155738830
0.763169580 0.593962580 0.105076930
0.433439100 0.174038150 0.101197890
0.683695840 0.175491540 0.654408640
0.442173470 0.749084820 0.648190420
0.452978130 0.686550210 0.643003430
0.797184760 0.679202780 0.720318580
0.294491700 0.679348190 0.383621750
0.544259280 0.680800990 0.878244330
0.135134150 0.665639620 0.576541770
0.434805800 0.788414600 0.661895770
0.569874750 0.693806950 0.483492470
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)
0.84911669 0.30769766 0.06274845
0.84972582 0.38527924 0.44447841
0.09903440 0.30745298 0.19247063
0.09917521 0.38347768 0.31758147
0.85913235 0.54231022 0.43763813
0.10281247 0.53759914 0.30591517
0.84729166 0.45900977 0.06640873
0.84547018 0.22978603 0.44209611
0.09928971 0.45855356 0.19210394
0.09526432 0.22903275 0.31387006
0.33784573 0.65970665 0.52076834
0.84965515 0.30806328 0.56497197
0.84932284 0.38441307 0.93908721
0.09932006 0.30912916 0.69431934
0.10025222 0.38757219 0.81280289
0.85111740 0.53729296 0.94963144
0.10167537 0.54133668 0.82377408
0.85101246 0.46426188 0.56087223
0.84550077 0.22902432 0.94251867
0.10046017 0.46560078 0.69052288
0.09561947 0.23014329 0.81499399
0.34914243 0.30771228 0.06287997
0.34980552 0.38472256 0.44355130
0.59919767 0.30789655 0.19241330
0.60026617 0.38398729 0.31781430
0.35123577 0.53977321 0.43360360
0.60684089 0.54083392 0.31165110
0.35312091 0.45882602 0.06829145
0.34522525 0.22946533 0.44193505
0.60149180 0.46070232 0.19839753
0.59541179 0.22940212 0.31403790
0.34874510 0.30772427 0.56486509
0.35076781 0.38450117 0.93962881
0.59913524 0.30844170 0.69332423
0.59995156 0.38653113 0.81211228
0.35232059 0.53701306 0.95174816
0.60012433 0.54059417 0.82207283
0.35107582 0.46318231 0.56178968
0.34560222 0.22903470 0.94265503
0.60109724 0.46477310 0.69096462
0.59547570 0.22977815 0.81483023
0.60123716 0.66030751 0.74472341
0.34444527 0.59290561 0.52262150
0.11272332 0.58958859 0.20986319
0.33443975 0.17799704 0.54058540
0.08416609 0.17729799 0.21596933
0.36322910 0.58931659 0.04644709
0.11598139 0.60181896 0.77586223
0.33438817 0.17750177 0.04106709
0.08457564 0.17949583 0.71410909
0.86422491 0.59249344 0.53486001
0.61572926 0.59096053 0.21023321
0.83422329 0.17842052 0.54100478
0.58457791 0.17774636 0.21589677
0.86233368 0.58993149 0.04358690
0.59385569 0.59568336 0.74268684
0.83445607 0.17749710 0.04093643
0.58434297 0.17894009 0.71446316
0.01282162 0.59397818 0.14975054
0.93342882 0.17517140 0.60121387
0.18318213 0.17378610 0.15583187
0.26285652 0.59386461 0.10655281
0.08040944 0.62700351 0.70916508
0.93343643 0.17395342 0.10111506
0.18408104 0.17578198 0.65427496
0.95001208 0.62131830 0.53014330
0.51451455 0.59485235 0.15054287
0.43347478 0.17466997 0.60087311
0.68356082 0.17417263 0.15573883
0.76316958 0.59396258 0.10507693
0.43343910 0.17403815 0.10119789
0.68369584 0.17549154 0.65440864
0.44217347 0.74908482 0.64819042
0.45297813 0.68655021 0.64300343
0.79718476 0.67920278 0.72031858
0.29449170 0.67934819 0.38362175
0.54425928 0.68080099 0.87824433
0.13513415 0.66563962 0.57654177
0.43480580 0.78841460 0.66189577
0.56987475 0.69380695 0.48349247
position of ions in cartesian coordinates (Angst):
6.50686611 7.79281248 0.68002127
6.51153393 9.75765909 4.81692809
0.75891051 7.78661566 2.08585426
0.75998955 9.71203242 3.44171296
6.58361711 13.73465709 4.74279820
0.78786224 13.61534334 3.31528224
6.49288072 11.62497324 0.71968867
6.47892254 5.81960695 4.79111049
0.76086698 11.61341917 2.08188034
0.73002001 5.80052923 3.40149145
2.58894561 16.70786256 5.64370190
6.51099238 7.80207224 6.12274813
6.50844586 9.73572229 10.17713226
0.76109955 7.82906693 7.52451921
0.76824279 9.81573080 8.80855625
6.52219775 13.60758896 10.29140282
0.77914853 13.71000103 8.92745389
6.52139358 11.75798923 6.07831818
6.47915695 5.80031573 10.21431988
0.76983633 11.79189847 7.48337599
0.73274156 5.82865499 8.83230177
2.67551336 7.79318275 0.68144658
2.68059468 9.74356050 4.80688076
4.59171166 7.79784960 2.08523296
4.59989969 9.72493890 3.44423620
2.69155483 13.67040427 4.69907495
4.65028242 13.69726802 3.37744400
2.70600085 11.62031955 0.74009220
2.64549561 5.81148484 4.78936504
4.60929181 11.66783910 2.15008562
4.56270009 5.80988397 3.40331037
2.67246858 7.79348641 6.12158985
2.68796880 9.73795353 10.18300172
4.59123326 7.81165618 7.51373494
4.59748880 9.78936470 8.80107193
2.69986791 13.60050016 10.31434226
4.59881275 13.69119607 8.90901700
2.69032912 11.73064782 6.08826083
2.64838437 5.80057862 10.21579765
4.60626826 11.77093649 7.48816324
4.56318984 5.81940738 8.83052706
4.60734048 16.72308006 8.07076122
2.63951855 15.01604606 5.66378508
0.86381007 14.93203855 2.27434195
2.56284525 4.50798863 5.85846453
0.64497316 4.49028435 2.34051578
2.78346092 14.92514982 0.50335919
0.88877699 15.24178734 8.40822071
2.56244999 4.49544533 0.44505473
0.64811159 4.54594729 7.73898588
6.62264191 15.00560736 5.79641699
4.71839489 14.96678457 2.27835196
6.39273649 4.51871377 5.86300946
4.47967898 4.50163986 2.33972943
6.60814922 14.94072290 0.47236257
4.55077554 15.08639591 8.04869038
6.39452031 4.49532705 0.44363874
4.47787861 4.53187251 7.74282303
0.09825336 15.04321018 1.62288554
7.15295839 4.43642591 6.51551102
1.40374298 4.40134153 1.68879049
2.01429580 15.04033389 1.15474051
0.61618558 15.87961629 7.68540635
7.15301671 4.40557911 1.09581020
1.41063142 4.45188958 7.09054785
7.28003757 15.73563153 5.74530078
3.94277645 15.06534959 1.63147222
3.32176059 4.42372659 6.51181812
5.23819492 4.41113086 1.68778219
5.84824481 15.04281509 1.13874601
3.32148717 4.40772499 1.09670785
5.23922959 4.44453384 7.09199658
3.38841952 18.97147197 7.02460811
3.47121671 17.38770793 6.96839535
6.10890653 17.20162545 7.80627973
2.25671935 17.20530813 4.15740865
4.17071329 17.24210203 9.51776215
1.03554650 16.85812214 6.24813306
3.33196033 19.96754584 7.17313655
4.36700720 17.57149358 5.23973361
--------------------------------------------------------------------------------------------------------
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 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2360
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2099268E+04 (-0.1159994E+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 = 23597.57814578
-Hartree energ DENC = -37780.34986739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.90247940
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01753781
eigenvalues EBANDS = -527.96772449
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.26792399 eV
energy without entropy = 2099.25038618 energy(sigma->0) = 2099.26207806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2238056E+04 (-0.2152585E+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 = 23597.57814578
-Hartree energ DENC = -37780.34986739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.90247940
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01253352
eigenvalues EBANDS = -2765.99393151
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.78835436 eV
energy without entropy = -138.77582084 energy(sigma->0) = -138.78417652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3254614E+03 (-0.3209282E+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 = 23597.57814578
-Hartree energ DENC = -37780.34986739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.90247940
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02995203
eigenvalues EBANDS = -3091.43793082
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.24977217 eV
energy without entropy = -464.21982014 energy(sigma->0) = -464.23978816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1285797E+02 (-0.1281255E+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 = 23597.57814578
-Hartree energ DENC = -37780.34986739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.90247940
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03033168
eigenvalues EBANDS = -3104.29552156
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.10774257 eV
energy without entropy = -477.07741088 energy(sigma->0) = -477.09763200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4526626E+00 (-0.4523960E+00)
number of electron 325.9999790 magnetization
augmentation part 12.2215023 magnetization
Broyden mixing:
rms(total) = 0.42716E+01 rms(broyden)= 0.42683E+01
rms(prec ) = 0.44646E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.57814578
-Hartree energ DENC = -37780.34986739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.90247940
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03036026
eigenvalues EBANDS = -3104.74815559
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.56040518 eV
energy without entropy = -477.53004492 energy(sigma->0) = -477.55028509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2946136E+02 (-0.1474668E+02)
number of electron 325.9999819 magnetization
augmentation part 9.3308398 magnetization
Broyden mixing:
rms(total) = 0.27133E+01 rms(broyden)= 0.27108E+01
rms(prec ) = 0.27669E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8932
0.8932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.57814578
-Hartree energ DENC = -38185.55318040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31709650
PAW double counting = 19859.25434553 -19190.35170010
entropy T*S EENTRO = 0.02338644
eigenvalues EBANDS = -2690.24901483
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.09904687 eV
energy without entropy = -448.12243332 energy(sigma->0) = -448.10684235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2559710E+01 (-0.2474885E+01)
number of electron 325.9999826 magnetization
augmentation part 8.9879911 magnetization
Broyden mixing:
rms(total) = 0.12315E+01 rms(broyden)= 0.12306E+01
rms(prec ) = 0.12639E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0454
0.9769 1.1140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.57814578
-Hartree energ DENC = -38225.36316160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.88404496
PAW double counting = 26696.62874610 -26027.45202025
entropy T*S EENTRO = -0.07047001
eigenvalues EBANDS = -2651.62649575
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53933656 eV
energy without entropy = -445.46886655 energy(sigma->0) = -445.51584656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.3225254E+00 (-0.9909731E+00)
number of electron 325.9999824 magnetization
augmentation part 8.9846285 magnetization
Broyden mixing:
rms(total) = 0.80317E+00 rms(broyden)= 0.80111E+00
rms(prec ) = 0.85560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0766
1.3994 1.2164 0.6139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.57814578
-Hartree energ DENC = -38233.76350238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.28506072
PAW double counting = 30740.41381085 -30070.90513719
entropy T*S EENTRO = 0.00355262
eigenvalues EBANDS = -2646.35566654
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86186193 eV
energy without entropy = -445.86541455 energy(sigma->0) = -445.86304614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.3491482E+00 (-0.7916934E+00)
number of electron 325.9999821 magnetization
augmentation part 9.5095506 magnetization
Broyden mixing:
rms(total) = 0.81346E+00 rms(broyden)= 0.80671E+00
rms(prec ) = 0.92366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
2.2723 0.9413 0.9413 0.3792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.57814578
-Hartree energ DENC = -38251.75965941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.75393682
PAW double counting = 32603.01485286 -31933.27907452
entropy T*S EENTRO = -0.00725538
eigenvalues EBANDS = -2629.69553406
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51271370 eV
energy without entropy = -445.50545832 energy(sigma->0) = -445.51029524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) : 0.4320116E-01 (-0.1436978E+00)
number of electron 325.9999824 magnetization
augmentation part 9.0794538 magnetization
Broyden mixing:
rms(total) = 0.47997E+00 rms(broyden)= 0.47148E+00
rms(prec ) = 0.53561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1185
2.3859 1.0320 1.0320 0.8300 0.3128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.57814578
-Hartree energ DENC = -38283.59090311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.79731019
PAW double counting = 34691.93202969 -34022.49422288
entropy T*S EENTRO = 0.00452760
eigenvalues EBANDS = -2600.57827402
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46951255 eV
energy without entropy = -445.47404015 energy(sigma->0) = -445.47102175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.4124725E+00 (-0.5178197E-01)
number of electron 325.9999824 magnetization
augmentation part 9.0476367 magnetization
Broyden mixing:
rms(total) = 0.32009E+00 rms(broyden)= 0.31992E+00
rms(prec ) = 0.36210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0672
2.3995 1.2137 0.8874 0.8874 0.6793 0.3357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.57814578
-Hartree energ DENC = -38291.99130826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36433714
PAW double counting = 34889.69590847 -34220.25524217
entropy T*S EENTRO = -0.01977377
eigenvalues EBANDS = -2592.31098147
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.05704008 eV
energy without entropy = -445.03726631 energy(sigma->0) = -445.05044882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.8509338E-01 (-0.6824270E-01)
number of electron 325.9999824 magnetization
augmentation part 9.1713067 magnetization
Broyden mixing:
rms(total) = 0.91193E-01 rms(broyden)= 0.86492E-01
rms(prec ) = 0.94774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9893
2.3865 1.3735 0.8089 0.8089 0.7737 0.3416 0.4319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.57814578
-Hartree energ DENC = -38291.14205009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28099787
PAW double counting = 34759.87464491 -34090.29009998
entropy T*S EENTRO = -0.05053104
eigenvalues EBANDS = -2593.10492835
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.97194670 eV
energy without entropy = -444.92141565 energy(sigma->0) = -444.95510302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1407804E-01 (-0.5183434E-02)
number of electron 325.9999824 magnetization
augmentation part 9.1626793 magnetization
Broyden mixing:
rms(total) = 0.69641E-01 rms(broyden)= 0.69610E-01
rms(prec ) = 0.76584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0477
2.4574 1.7501 0.7219 0.7219 0.8831 0.8831 0.6248 0.3389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.57814578
-Hartree energ DENC = -38290.45690216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27297317
PAW double counting = 34697.20518288 -34027.60836617
entropy T*S EENTRO = -0.03791134
eigenvalues EBANDS = -2593.82102111
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.98602474 eV
energy without entropy = -444.94811340 energy(sigma->0) = -444.97338763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) :-0.5104576E-01 (-0.3494531E-01)
number of electron 325.9999823 magnetization
augmentation part 9.2774970 magnetization
Broyden mixing:
rms(total) = 0.30646E+00 rms(broyden)= 0.30477E+00
rms(prec ) = 0.34693E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0890
2.5974 2.0176 0.9654 0.9654 0.9774 0.9774 0.5997 0.3504 0.3504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.57814578
-Hartree energ DENC = -38291.94638537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33228752
PAW double counting = 34648.88073094 -33979.25041112
entropy T*S EENTRO = -0.06606705
eigenvalues EBANDS = -2592.44724540
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.03707050 eV
energy without entropy = -444.97100344 energy(sigma->0) = -445.01504815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) : 0.5942624E-01 (-0.2845198E-01)
number of electron 325.9999824 magnetization
augmentation part 9.1786486 magnetization
Broyden mixing:
rms(total) = 0.36876E-01 rms(broyden)= 0.30076E-01
rms(prec ) = 0.33620E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1094
2.8413 2.4176 0.8256 0.8256 0.9720 0.9720 0.8152 0.7523 0.3363 0.3363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.57814578
-Hartree energ DENC = -38292.80058157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47388757
PAW double counting = 34652.14061410 -33982.53144932
entropy T*S EENTRO = -0.04771114
eigenvalues EBANDS = -2591.67242389
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.97764426 eV
energy without entropy = -444.92993312 energy(sigma->0) = -444.96174055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1837281E-01 (-0.2590947E-02)
number of electron 325.9999824 magnetization
augmentation part 9.1497491 magnetization
Broyden mixing:
rms(total) = 0.87184E-01 rms(broyden)= 0.86303E-01
rms(prec ) = 0.96601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0603
2.9252 2.4880 0.9608 0.9608 0.8501 0.8501 0.7090 0.7090 0.5198 0.3452
0.3452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.57814578
-Hartree energ DENC = -38292.80784010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49826408
PAW double counting = 34583.14847569 -33913.53404620
entropy T*S EENTRO = -0.03117043
eigenvalues EBANDS = -2591.72972009
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.99601707 eV
energy without entropy = -444.96484664 energy(sigma->0) = -444.98562692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.3548128E-02 (-0.4069039E-03)
number of electron 325.9999824 magnetization
augmentation part 9.1695939 magnetization
Broyden mixing:
rms(total) = 0.39326E-01 rms(broyden)= 0.39263E-01
rms(prec ) = 0.42984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0071
2.8905 2.5046 0.9496 0.9496 0.6547 0.6547 0.7887 0.7887 0.6131 0.6131
0.3392 0.3392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.57814578
-Hartree energ DENC = -38292.39135429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46865871
PAW double counting = 34539.23855742 -33869.60723593
entropy T*S EENTRO = -0.04083730
eigenvalues EBANDS = -2592.12027753
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.99246894 eV
energy without entropy = -444.95163164 energy(sigma->0) = -444.97885651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.6728104E-04 (-0.1911928E-03)
number of electron 325.9999824 magnetization
augmentation part 9.1773612 magnetization
Broyden mixing:
rms(total) = 0.21909E-01 rms(broyden)= 0.21839E-01
rms(prec ) = 0.24084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9986
2.8988 2.5235 0.7384 0.7384 0.9680 0.9680 0.7202 0.7202 0.7395 0.7395
0.5431 0.3422 0.3422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.57814578
-Hartree energ DENC = -38292.26896118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45855029
PAW double counting = 34528.38418993 -33858.74809656
entropy T*S EENTRO = -0.04355655
eigenvalues EBANDS = -2592.23468213
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.99253622 eV
energy without entropy = -444.94897967 energy(sigma->0) = -444.97801737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.8860105E-03 (-0.7311157E-04)
number of electron 325.9999824 magnetization
augmentation part 9.1852435 magnetization
Broyden mixing:
rms(total) = 0.10687E-01 rms(broyden)= 0.10429E-01
rms(prec ) = 0.12885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0601
2.5930 2.4083 1.0771 1.0771 1.2371 1.0244 1.0244 0.8314 0.8314 0.7117
0.7117 0.6310 0.3415 0.3415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.57814578
-Hartree energ DENC = -38292.13005215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44822887
PAW double counting = 34512.06760061 -33842.42766043
entropy T*S EENTRO = -0.04731568
eigenvalues EBANDS = -2592.36424343
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.99342223 eV
energy without entropy = -444.94610655 energy(sigma->0) = -444.97765034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2236303E-02 (-0.7808740E-04)
number of electron 325.9999824 magnetization
augmentation part 9.1827483 magnetization
Broyden mixing:
rms(total) = 0.52132E-02 rms(broyden)= 0.51697E-02
rms(prec ) = 0.68611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1280
3.2475 2.5228 2.1009 0.9056 0.9056 1.0101 1.0101 0.8350 0.8350 0.7878
0.7878 0.6442 0.6442 0.3416 0.3416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.57814578
-Hartree energ DENC = -38291.99905368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45007974
PAW double counting = 34505.73049399 -33836.09335357
entropy T*S EENTRO = -0.04528083
eigenvalues EBANDS = -2592.49856417
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.99565853 eV
energy without entropy = -444.95037770 energy(sigma->0) = -444.98056492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2763585E-02 (-0.1255888E-03)
number of electron 325.9999824 magnetization
augmentation part 9.1921371 magnetization
Broyden mixing:
rms(total) = 0.27986E-01 rms(broyden)= 0.27862E-01
rms(prec ) = 0.31502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0894
3.0319 2.3858 2.1947 0.9888 0.9888 0.8440 0.8440 0.9823 0.9823 0.8585
0.7159 0.7159 0.7161 0.3416 0.3416 0.4976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.57814578
-Hartree energ DENC = -38291.87716274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45417686
PAW double counting = 34486.62331815 -33816.98376617
entropy T*S EENTRO = -0.05027047
eigenvalues EBANDS = -2592.62473772
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.99842212 eV
energy without entropy = -444.94815164 energy(sigma->0) = -444.98166529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.7909710E-04 (-0.1900707E-04)
number of electron 325.9999824 magnetization
augmentation part 9.1892093 magnetization
Broyden mixing:
rms(total) = 0.18711E-01 rms(broyden)= 0.18706E-01
rms(prec ) = 0.21068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1112
3.1618 2.3978 1.3223 1.3223 1.3916 1.3916 0.8330 0.8330 1.0160 1.0160
0.8166 0.8166 0.6519 0.6181 0.6181 0.3416 0.3416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.57814578
-Hartree energ DENC = -38291.86186043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45885874
PAW double counting = 34496.25679768 -33826.61924648
entropy T*S EENTRO = -0.04868267
eigenvalues EBANDS = -2592.64422985
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.99834302 eV
energy without entropy = -444.94966035 energy(sigma->0) = -444.98211546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.9347804E-03 (-0.6671412E-04)
number of electron 325.9999824 magnetization
augmentation part 9.1840298 magnetization
Broyden mixing:
rms(total) = 0.44248E-02 rms(broyden)= 0.42227E-02
rms(prec ) = 0.49599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1922
3.9827 2.6842 2.4795 1.4064 1.4064 1.0586 1.0586 0.8295 0.8295 0.8568
0.8568 0.7656 0.7656 0.3416 0.3416 0.6307 0.6307 0.5340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.57814578
-Hartree energ DENC = -38291.68466338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46544632
PAW double counting = 34511.48369220 -33841.84851552
entropy T*S EENTRO = -0.04637359
eigenvalues EBANDS = -2592.82888382
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.99927780 eV
energy without entropy = -444.95290421 energy(sigma->0) = -444.98381994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.7633768E-03 (-0.1673942E-04)
number of electron 325.9999824 magnetization
augmentation part 9.1849305 magnetization
Broyden mixing:
rms(total) = 0.54467E-02 rms(broyden)= 0.54448E-02
rms(prec ) = 0.61981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2074
4.5801 2.6854 2.2940 1.4257 1.4257 1.1043 1.1043 0.8375 0.8375 0.9846
0.9846 0.6900 0.6900 0.7185 0.7185 0.5885 0.5885 0.3416 0.3416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.57814578
-Hartree energ DENC = -38291.52268587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46297342
PAW double counting = 34511.24886713 -33841.61324380
entropy T*S EENTRO = -0.04660166
eigenvalues EBANDS = -2592.98937038
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.00004118 eV
energy without entropy = -444.95343952 energy(sigma->0) = -444.98450729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1408545E-03 (-0.5146263E-05)
number of electron 325.9999824 magnetization
augmentation part 9.1840346 magnetization
Broyden mixing:
rms(total) = 0.24049E-02 rms(broyden)= 0.23815E-02
rms(prec ) = 0.27034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2808
5.7360 2.8524 2.4562 1.4938 1.4938 1.1279 1.1279 0.8502 0.8502 0.9532
0.9532 0.8139 0.8139 0.7314 0.7314 0.7631 0.3416 0.3416 0.6133 0.5700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.57814578
-Hartree energ DENC = -38291.44245863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46245641
PAW double counting = 34510.61249230 -33840.97642248
entropy T*S EENTRO = -0.04603314
eigenvalues EBANDS = -2593.07023647
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.00018203 eV
energy without entropy = -444.95414889 energy(sigma->0) = -444.98483765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1766055E-03 (-0.3372697E-05)
number of electron 325.9999824 magnetization
augmentation part 9.1821348 magnetization
Broyden mixing:
rms(total) = 0.29839E-02 rms(broyden)= 0.29401E-02
rms(prec ) = 0.33083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3194
6.6372 2.6632 2.5737 1.7705 1.3567 1.3567 1.1228 1.1228 0.8416 0.8416
0.8833 0.8833 0.7543 0.7543 0.3416 0.3416 0.7670 0.7670 0.7366 0.6249
0.5671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.57814578
-Hartree energ DENC = -38291.39067470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46567127
PAW double counting = 34515.49600684 -33845.86146887
entropy T*S EENTRO = -0.04519010
eigenvalues EBANDS = -2593.12472305
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.00035864 eV
energy without entropy = -444.95516854 energy(sigma->0) = -444.98529527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.5509626E-04 (-0.2557846E-05)
number of electron 325.9999824 magnetization
augmentation part 9.1817677 magnetization
Broyden mixing:
rms(total) = 0.27696E-02 rms(broyden)= 0.27686E-02
rms(prec ) = 0.30723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3065
6.7137 2.5070 2.5070 1.9582 1.4442 1.4442 0.9636 0.9636 0.8419 0.8419
0.9951 0.9951 1.0044 0.7522 0.7522 0.3416 0.3416 0.7240 0.7240 0.7533
0.6046 0.5701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.57814578
-Hartree energ DENC = -38291.36051458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46671215
PAW double counting = 34517.13566470 -33847.50158785
entropy T*S EENTRO = -0.04525951
eigenvalues EBANDS = -2593.15544864
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.00041373 eV
energy without entropy = -444.95515422 energy(sigma->0) = -444.98532723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1770524E-04 (-0.3742415E-06)
number of electron 325.9999824 magnetization
augmentation part 9.1822323 magnetization
Broyden mixing:
rms(total) = 0.15283E-02 rms(broyden)= 0.15255E-02
rms(prec ) = 0.16889E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3464
7.0557 2.6851 2.3108 2.3108 1.4073 1.4073 1.1364 1.1364 1.2126 1.2126
0.8307 0.8307 0.9282 0.9282 0.7533 0.7533 0.3416 0.3416 0.7369 0.7369
0.7262 0.6162 0.5691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.57814578
-Hartree energ DENC = -38291.31369523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46524715
PAW double counting = 34515.36609954 -33845.73130033
entropy T*S EENTRO = -0.04546334
eigenvalues EBANDS = -2593.20133920
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.00043144 eV
energy without entropy = -444.95496809 energy(sigma->0) = -444.98527699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.4089173E-04 (-0.1191992E-05)
number of electron 325.9999824 magnetization
augmentation part 9.1831169 magnetization
Broyden mixing:
rms(total) = 0.95049E-03 rms(broyden)= 0.92642E-03
rms(prec ) = 0.10470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3635
7.3598 2.9212 2.4964 2.2586 1.6361 1.6361 1.0998 1.0998 1.2077 0.8328
0.8328 0.9227 0.9227 0.9637 0.9637 0.7504 0.7504 0.3416 0.3416 0.7378
0.7378 0.7253 0.6160 0.5698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.57814578
-Hartree energ DENC = -38291.23420785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46306778
PAW double counting = 34514.06737900 -33844.43179630
entropy T*S EENTRO = -0.04583852
eigenvalues EBANDS = -2593.27909642
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.00047233 eV
energy without entropy = -444.95463381 energy(sigma->0) = -444.98519282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1423885E-04 (-0.2174363E-06)
number of electron 325.9999824 magnetization
augmentation part 9.1826046 magnetization
Broyden mixing:
rms(total) = 0.40222E-03 rms(broyden)= 0.39421E-03
rms(prec ) = 0.45762E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3844
7.6278 3.1043 2.4940 2.3942 1.5813 1.5813 1.2648 1.2648 1.1212 1.1212
0.8310 0.8310 0.9434 0.9434 0.9655 0.9655 0.7602 0.7602 0.3416 0.3416
0.7387 0.7387 0.7093 0.6174 0.5689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.57814578
-Hartree energ DENC = -38291.21437154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46357758
PAW double counting = 34515.09898851 -33845.46381603
entropy T*S EENTRO = -0.04560699
eigenvalues EBANDS = -2593.29927809
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.00048657 eV
energy without entropy = -444.95487958 energy(sigma->0) = -444.98528424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.1433413E-04 (-0.9008021E-07)
number of electron 325.9999824 magnetization
augmentation part 9.1826627 magnetization
Broyden mixing:
rms(total) = 0.18223E-03 rms(broyden)= 0.18200E-03
rms(prec ) = 0.21264E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3944
7.6833 3.4452 2.5294 2.5294 1.5372 1.5372 1.4826 1.4826 1.0531 1.0531
0.8319 0.8319 0.9574 0.9574 0.7546 0.7546 0.3416 0.3416 0.9554 0.9554
0.7380 0.7380 0.8324 0.7444 0.6167 0.5690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.57814578
-Hartree energ DENC = -38291.17268678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46284766
PAW double counting = 34514.57804872 -33844.94269807
entropy T*S EENTRO = -0.04564861
eigenvalues EBANDS = -2593.34038381
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.00050090 eV
energy without entropy = -444.95485230 energy(sigma->0) = -444.98528470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6730290E-05 (-0.4994038E-07)
number of electron 325.9999824 magnetization
augmentation part 9.1826627 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.57814578
-Hartree energ DENC = -38291.14687692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46229766
PAW double counting = 34514.22843025 -33844.59287206
entropy T*S EENTRO = -0.04574566
eigenvalues EBANDS = -2593.36576089
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.00050763 eV
energy without entropy = -444.95476197 energy(sigma->0) = -444.98525908
--------------------------------------------------------------------------------------------------------
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 -89.7395 2 -89.7644 3 -89.7383 4 -89.7459 5 -89.8933
6 -89.8608 7 -89.6020 8 -90.0886 9 -89.6162 10 -90.0809
11 -90.8233 12 -89.7136 13 -89.7524 14 -89.7338 15 -89.8226
16 -89.8921 17 -89.9290 18 -89.7297 19 -90.0731 20 -89.7562
21 -90.0857 22 -89.7395 23 -89.7793 24 -89.7418 25 -89.7320
26 -89.9419 27 -89.9066 28 -89.5974 29 -90.0904 30 -89.6221
31 -90.0850 32 -89.7163 33 -89.7601 34 -89.7219 35 -89.7971
36 -89.8830 37 -90.0837 38 -89.7576 39 -90.0735 40 -89.7834
41 -90.0847 42 -90.6889 43 -76.4077 44 -76.6881 45 -76.8680
46 -76.8695 47 -76.6181 48 -76.2864 49 -76.8706 50 -76.8729
51 -76.4190 52 -76.6874 53 -76.8637 54 -76.8704 55 -76.6625
56 -76.7406 57 -76.8715 58 -76.8639 59 -39.8751 60 -40.1767
61 -40.2057 62 -39.7655 63 -39.9086 64 -40.2030 65 -40.1782
66 -40.2231 67 -39.8052 68 -40.1849 69 -40.2034 70 -39.7953
71 -40.2052 72 -40.1718 73 -37.5087 74 -69.2161 75 -80.8783
76 -80.3850 77 -80.7105 78 -80.8463 79 -77.8373 80 -79.6787
E-fermi : -0.7668 XC(G=0): -5.5311 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2175 2.00000
2 -25.0924 2.00000
3 -24.7073 2.00000
4 -24.4290 2.00000
5 -22.9578 2.00000
6 -21.9801 2.00000
7 -21.6066 2.00000
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10 -21.0771 2.00000
11 -21.0756 2.00000
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14 -20.9081 2.00000
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17 -20.6786 2.00000
18 -20.6373 2.00000
19 -20.5766 2.00000
20 -20.4016 2.00000
21 -20.3363 2.00000
22 -20.2846 2.00000
23 -15.7494 2.00000
24 -12.2606 2.00000
25 -11.5846 2.00000
26 -11.2670 2.00000
27 -11.1878 2.00000
28 -10.8938 2.00000
29 -10.8170 2.00000
30 -10.6352 2.00000
31 -10.5333 2.00000
32 -10.3935 2.00000
33 -10.3275 2.00000
34 -10.2382 2.00000
35 -10.2003 2.00000
36 -10.1374 2.00000
37 -10.0976 2.00000
38 -9.9936 2.00000
39 -9.9418 2.00000
40 -9.9372 2.00000
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48 -9.0546 2.00000
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50 -8.7907 2.00000
51 -8.7657 2.00000
52 -8.6300 2.00000
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55 -8.2720 2.00000
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58 -7.8745 2.00000
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62 -7.5358 2.00000
63 -7.5117 2.00000
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65 -7.1631 2.00000
66 -7.0499 2.00000
67 -7.0093 2.00000
68 -6.9431 2.00000
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70 -6.8780 2.00000
71 -6.8222 2.00000
72 -6.7674 2.00000
73 -6.7458 2.00000
74 -6.6327 2.00000
75 -6.5674 2.00000
76 -6.4388 2.00000
77 -6.3086 2.00000
78 -6.2446 2.00000
79 -6.2024 2.00000
80 -6.1378 2.00000
81 -5.9373 2.00000
82 -5.8416 2.00000
83 -5.7787 2.00000
84 -5.7226 2.00000
85 -5.6655 2.00000
86 -5.6183 2.00000
87 -5.6084 2.00000
88 -5.5568 2.00000
89 -5.5513 2.00000
90 -5.4713 2.00000
91 -5.4555 2.00000
92 -5.2576 2.00000
93 -5.2229 2.00000
94 -5.1660 2.00000
95 -5.0766 2.00000
96 -5.0056 2.00000
97 -4.9036 2.00000
98 -4.8949 2.00000
99 -4.8907 2.00000
100 -4.8538 2.00000
101 -4.7983 2.00000
102 -4.7223 2.00000
103 -4.6725 2.00000
104 -4.6190 2.00000
105 -4.6049 2.00000
106 -4.5586 2.00000
107 -4.5388 2.00000
108 -4.5267 2.00000
109 -4.4944 2.00000
110 -4.4243 2.00000
111 -4.3999 2.00000
112 -4.3622 2.00000
113 -4.3453 2.00000
114 -4.3241 2.00000
115 -4.2654 2.00000
116 -4.2596 2.00000
117 -4.1609 2.00000
118 -4.0692 2.00000
119 -4.0566 2.00000
120 -4.0064 2.00000
121 -3.9967 2.00000
122 -3.9530 2.00000
123 -3.8735 2.00000
124 -3.8179 2.00000
125 -3.7016 2.00000
126 -3.6338 2.00000
127 -3.6098 2.00000
128 -3.5949 2.00000
129 -3.5092 2.00000
130 -3.4573 2.00000
131 -3.4305 2.00000
132 -3.3889 2.00000
133 -3.3682 2.00000
134 -3.3301 2.00000
135 -3.3082 2.00000
136 -3.0903 2.00000
137 -3.0530 2.00000
138 -2.5415 2.00000
139 -2.5304 2.00000
140 -2.4914 2.00000
141 -2.3658 2.00000
142 -2.3039 2.00000
143 -2.2428 2.00000
144 -2.2253 2.00000
145 -2.2161 2.00000
146 -2.1980 2.00000
147 -2.1476 2.00000
148 -2.1328 2.00000
149 -2.1126 2.00000
150 -2.0727 2.00000
151 -2.0635 2.00000
152 -2.0243 2.00000
153 -1.9775 2.00000
154 -1.9256 2.00000
155 -1.8652 2.00000
156 -1.8469 2.00000
157 -1.7330 2.00000
158 -1.6575 2.00000
159 -1.5327 2.00000
160 -1.3446 2.00034
161 -1.0495 2.06254
162 -0.8557 1.67642
163 -0.7257 0.66059
164 -0.5416 -0.06748
165 0.4046 -0.00000
166 0.7351 -0.00000
167 0.7385 -0.00000
168 0.8006 -0.00000
169 0.8039 -0.00000
170 0.8069 -0.00000
171 0.9786 -0.00000
172 1.0050 -0.00000
173 1.0598 -0.00000
174 1.0866 -0.00000
175 1.1552 -0.00000
176 1.2945 -0.00000
177 1.3280 -0.00000
178 1.4697 -0.00000
179 1.6471 -0.00000
180 1.6946 -0.00000
181 1.7981 -0.00000
182 1.8124 -0.00000
183 2.1629 -0.00000
184 2.1754 -0.00000
185 2.2395 -0.00000
186 2.3258 -0.00000
187 2.3327 -0.00000
188 2.3748 -0.00000
189 2.4881 -0.00000
190 2.5233 -0.00000
191 2.5680 -0.00000
192 2.5774 -0.00000
193 2.6156 -0.00000
194 2.6422 -0.00000
195 2.6837 -0.00000
196 2.9034 -0.00000
197 2.9122 -0.00000
198 2.9737 -0.00000
199 3.0872 -0.00000
200 3.2101 -0.00000
201 3.2675 -0.00000
202 3.2865 -0.00000
203 3.2979 -0.00000
204 3.3144 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2142 2.00000
2 -25.0946 2.00000
3 -24.7071 2.00000
4 -24.4280 2.00000
5 -22.9571 2.00000
6 -21.9792 2.00000
7 -21.4502 2.00000
8 -21.4475 2.00000
9 -21.4169 2.00000
10 -21.4146 2.00000
11 -21.3154 2.00000
12 -21.2923 2.00000
13 -20.8047 2.00000
14 -20.7578 2.00000
15 -20.7555 2.00000
16 -20.7182 2.00000
17 -20.7153 2.00000
18 -20.6798 2.00000
19 -20.4940 2.00000
20 -20.4640 2.00000
21 -20.3848 2.00000
22 -20.3139 2.00000
23 -15.7483 2.00000
24 -11.7309 2.00000
25 -11.7283 2.00000
26 -11.1089 2.00000
27 -11.1044 2.00000
28 -10.8941 2.00000
29 -10.8480 2.00000
30 -10.7257 2.00000
31 -10.7225 2.00000
32 -10.6657 2.00000
33 -10.5746 2.00000
34 -10.4494 2.00000
35 -10.4361 2.00000
36 -10.2700 2.00000
37 -10.2043 2.00000
38 -10.1885 2.00000
39 -10.1786 2.00000
40 -9.7194 2.00000
41 -9.6444 2.00000
42 -9.6081 2.00000
43 -9.4925 2.00000
44 -9.4684 2.00000
45 -9.3632 2.00000
46 -9.2972 2.00000
47 -9.2865 2.00000
48 -9.2857 2.00000
49 -9.2467 2.00000
50 -8.6949 2.00000
51 -8.5860 2.00000
52 -8.5695 2.00000
53 -8.3576 2.00000
54 -8.3487 2.00000
55 -8.2813 2.00000
56 -8.1838 2.00000
57 -8.0255 2.00000
58 -7.8689 2.00000
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60 -7.4483 2.00000
61 -7.4344 2.00000
62 -7.4002 2.00000
63 -7.3464 2.00000
64 -7.2882 2.00000
65 -7.2237 2.00000
66 -7.1953 2.00000
67 -6.9848 2.00000
68 -6.9066 2.00000
69 -6.7774 2.00000
70 -6.7320 2.00000
71 -6.5706 2.00000
72 -6.5488 2.00000
73 -6.3716 2.00000
74 -6.2657 2.00000
75 -6.2413 2.00000
76 -6.0305 2.00000
77 -5.9516 2.00000
78 -5.8930 2.00000
79 -5.8776 2.00000
80 -5.8419 2.00000
81 -5.8084 2.00000
82 -5.7722 2.00000
83 -5.7107 2.00000
84 -5.6354 2.00000
85 -5.6010 2.00000
86 -5.5890 2.00000
87 -5.4448 2.00000
88 -5.3810 2.00000
89 -5.3583 2.00000
90 -5.3242 2.00000
91 -5.2871 2.00000
92 -5.2647 2.00000
93 -5.2547 2.00000
94 -5.1706 2.00000
95 -5.1354 2.00000
96 -5.0801 2.00000
97 -5.0715 2.00000
98 -5.0062 2.00000
99 -4.9209 2.00000
100 -4.9124 2.00000
101 -4.8791 2.00000
102 -4.8515 2.00000
103 -4.8239 2.00000
104 -4.8049 2.00000
105 -4.7709 2.00000
106 -4.6887 2.00000
107 -4.6216 2.00000
108 -4.5249 2.00000
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110 -4.4654 2.00000
111 -4.4317 2.00000
112 -4.4205 2.00000
113 -4.3921 2.00000
114 -4.3252 2.00000
115 -4.3120 2.00000
116 -4.2614 2.00000
117 -4.2001 2.00000
118 -4.1830 2.00000
119 -4.1159 2.00000
120 -4.0900 2.00000
121 -4.0363 2.00000
122 -3.9401 2.00000
123 -3.9205 2.00000
124 -3.8543 2.00000
125 -3.8154 2.00000
126 -3.7906 2.00000
127 -3.7480 2.00000
128 -3.7159 2.00000
129 -3.6835 2.00000
130 -3.5674 2.00000
131 -3.5420 2.00000
132 -3.4375 2.00000
133 -3.3247 2.00000
134 -3.2573 2.00000
135 -3.2528 2.00000
136 -3.2167 2.00000
137 -3.1648 2.00000
138 -3.1338 2.00000
139 -3.0026 2.00000
140 -2.9776 2.00000
141 -2.9579 2.00000
142 -2.9128 2.00000
143 -2.8147 2.00000
144 -2.7955 2.00000
145 -2.5664 2.00000
146 -2.4958 2.00000
147 -2.3261 2.00000
148 -2.2320 2.00000
149 -2.2238 2.00000
150 -2.1213 2.00000
151 -2.1046 2.00000
152 -2.0746 2.00000
153 -2.0645 2.00000
154 -2.0517 2.00000
155 -2.0029 2.00000
156 -1.9381 2.00000
157 -1.9271 2.00000
158 -1.8132 2.00000
159 -1.7737 2.00000
160 -1.7431 2.00000
161 -1.7380 2.00000
162 -1.5973 2.00000
163 -1.5882 2.00000
164 -0.7287 0.68396
165 0.4760 -0.00000
166 0.4930 -0.00000
167 0.9463 -0.00000
168 0.9526 -0.00000
169 1.6257 -0.00000
170 1.6655 -0.00000
171 1.7079 -0.00000
172 1.7171 -0.00000
173 1.7367 -0.00000
174 1.7625 -0.00000
175 1.8883 -0.00000
176 1.8937 -0.00000
177 2.0748 -0.00000
178 2.1001 -0.00000
179 2.2943 -0.00000
180 2.3074 -0.00000
181 2.3450 -0.00000
182 2.3640 -0.00000
183 2.4657 -0.00000
184 2.4738 -0.00000
185 2.4762 -0.00000
186 2.5030 -0.00000
187 2.5052 -0.00000
188 2.5133 -0.00000
189 2.6900 -0.00000
190 2.7078 -0.00000
191 2.7327 -0.00000
192 2.7759 -0.00000
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194 2.9452 -0.00000
195 3.4204 -0.00000
196 3.4343 -0.00000
197 3.5038 -0.00000
198 3.5362 -0.00000
199 3.5888 -0.00000
200 3.5991 -0.00000
201 3.6225 -0.00000
202 3.6356 -0.00000
203 3.6963 -0.00000
204 3.7625 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2169 2.00000
2 -25.0920 2.00000
3 -24.7069 2.00000
4 -24.4286 2.00000
5 -22.9573 2.00000
6 -21.9796 2.00000
7 -21.5896 2.00000
8 -21.5814 2.00000
9 -21.4795 2.00000
10 -21.0763 2.00000
11 -21.0755 2.00000
12 -21.0748 2.00000
13 -21.0685 2.00000
14 -20.9080 2.00000
15 -20.8567 2.00000
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18 -20.6146 2.00000
19 -20.5975 2.00000
20 -20.4018 2.00000
21 -20.3224 2.00000
22 -20.2967 2.00000
23 -15.7494 2.00000
24 -12.0095 2.00000
25 -11.9832 2.00000
26 -11.3779 2.00000
27 -11.3342 2.00000
28 -10.7774 2.00000
29 -10.6703 2.00000
30 -10.4137 2.00000
31 -10.3121 2.00000
32 -10.2339 2.00000
33 -10.2268 2.00000
34 -10.1936 2.00000
35 -10.1293 2.00000
36 -10.0695 2.00000
37 -10.0676 2.00000
38 -10.0376 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29749.61957-35440.87163 29288.76453 142.27343 -13.51869 32.09879
Hartree 34166.27187-29087.55642 33212.29056 64.91855 2.80639 32.73472
E(xc) -1327.78161 -1329.06804 -1326.95828 0.33933 -0.10893 -0.13719
Local -68179.65899 60260.02488-66718.70834 -203.92578 4.31123 -73.50695
n-local 893.69441 905.73067 910.68501 -0.23660 -0.47042 2.51222
augment -22.63085 -20.13882 -25.04419 -0.50725 0.30414 1.42461
Kinetic 4570.54275 4544.39095 4495.05233 -4.78962 6.75509 4.22654
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.3862044 -22.9317607 -19.3617183 -1.9279590 0.0788240 -0.6472482
in kB -4.1029799 -17.4684337 -14.7489282 -1.4686366 0.0600448 -0.4930460
external PRESSURE = -12.1067806 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.262E+02 0.629E+03 -.498E+02 -.500E+02 -.650E+03 0.564E+02 0.239E+02 0.210E+02 -.654E+01 -.735E-04 0.143E-02 -.133E-03
-.694E+01 -.429E+03 0.755E+01 0.288E+02 0.451E+03 -.140E+02 -.219E+02 -.213E+02 0.645E+01 -.100E-04 -.480E-02 -.121E-02
0.733E+00 -.379E+03 -.114E+03 0.127E+02 0.389E+03 0.132E+03 -.134E+02 -.962E+01 -.180E+02 -.924E-03 -.640E-02 0.231E-02
0.263E+02 0.628E+03 0.507E+02 -.502E+02 -.649E+03 -.571E+02 0.239E+02 0.209E+02 0.640E+01 -.608E-04 0.146E-02 0.312E-03
0.260E+02 0.622E+03 -.504E+02 -.497E+02 -.642E+03 0.562E+02 0.237E+02 0.203E+02 -.580E+01 -.848E-04 0.208E-02 0.147E-03
0.372E+02 -.290E+03 0.372E+02 -.625E+02 0.288E+03 -.141E+02 0.253E+02 0.210E+01 -.231E+02 0.115E-02 -.517E-02 0.226E-03
-.470E+02 -.444E+03 -.187E+02 0.690E+02 0.465E+03 0.238E+02 -.220E+02 -.207E+02 -.511E+01 0.827E-04 -.440E-02 -.173E-02
0.259E+02 0.627E+03 0.500E+02 -.495E+02 -.648E+03 -.564E+02 0.236E+02 0.210E+02 0.633E+01 -.600E-04 0.210E-02 -.319E-03
0.261E+02 0.627E+03 -.497E+02 -.499E+02 -.648E+03 0.562E+02 0.238E+02 0.209E+02 -.648E+01 -.817E-04 0.142E-02 -.134E-03
-.395E+02 -.451E+03 0.596E+01 0.613E+02 0.473E+03 -.128E+02 -.219E+02 -.216E+02 0.690E+01 0.373E-03 -.481E-02 -.147E-02
-.763E+01 -.204E+03 -.179E+02 0.501E+01 0.199E+03 -.444E+00 0.277E+01 0.494E+01 0.183E+02 0.144E-02 -.824E-02 0.348E-02
0.262E+02 0.628E+03 0.509E+02 -.500E+02 -.649E+03 -.573E+02 0.238E+02 0.209E+02 0.641E+01 -.699E-04 0.149E-02 0.323E-03
0.261E+02 0.624E+03 -.506E+02 -.498E+02 -.644E+03 0.565E+02 0.237E+02 0.206E+02 -.594E+01 -.104E-03 0.208E-02 0.157E-03
0.406E+02 -.866E+02 0.311E+02 -.456E+02 0.875E+02 -.355E+02 0.508E+01 -.997E+00 0.445E+01 -.602E-04 -.702E-03 -.310E-03
-.412E+02 0.110E+03 -.310E+02 0.465E+02 -.111E+03 0.357E+02 -.528E+01 0.807E+00 -.467E+01 -.471E-05 0.384E-03 -.249E-04
-.417E+02 0.111E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.860E+00 0.470E+01 -.322E-04 0.263E-03 0.283E-04
0.402E+02 -.846E+02 -.283E+02 -.451E+02 0.856E+02 0.326E+02 0.499E+01 -.102E+01 -.435E+01 0.180E-03 -.757E-03 -.406E-03
0.239E+02 -.111E+03 0.179E+02 -.256E+02 0.115E+03 -.224E+02 0.191E+01 -.490E+01 0.519E+01 -.237E-03 -.106E-02 0.440E-03
-.416E+02 0.110E+03 -.309E+02 0.469E+02 -.111E+03 0.356E+02 -.529E+01 0.865E+00 -.470E+01 -.128E-04 0.266E-03 0.242E-04
-.412E+02 0.110E+03 0.302E+02 0.465E+02 -.110E+03 -.348E+02 -.528E+01 0.887E+00 0.464E+01 -.604E-04 0.384E-03 0.441E-04
-.313E+02 -.118E+03 0.236E+02 0.363E+02 0.124E+03 -.239E+02 -.518E+01 -.604E+01 0.222E+00 0.167E-03 -.784E-03 0.785E-05
0.365E+02 -.828E+02 0.295E+02 -.415E+02 0.837E+02 -.337E+02 0.505E+01 -.901E+00 0.434E+01 -.163E-03 -.726E-03 -.396E-03
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.824E+00 -.469E+01 -.383E-04 0.380E-03 -.513E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.870E+00 0.470E+01 -.338E-04 0.262E-03 0.273E-04
0.338E+02 -.840E+02 -.329E+02 -.386E+02 0.850E+02 0.373E+02 0.489E+01 -.917E+00 -.441E+01 0.225E-03 -.763E-03 -.423E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.850E+00 -.470E+01 -.187E-04 0.262E-03 0.185E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.840E+00 0.465E+01 -.743E-04 0.385E-03 0.550E-04
0.244E+01 -.645E+02 0.302E+01 -.224E+01 0.599E+02 -.357E+01 -.330E+00 0.582E+01 0.916E+00 -.275E-03 0.162E-02 0.352E-03
0.457E+02 -.540E+03 -.881E+02 -.520E+02 0.553E+03 0.918E+02 0.611E+01 -.130E+02 -.371E+01 -.245E-02 -.191E-02 0.280E-02
-.208E+03 -.797E+03 -.756E+02 0.252E+03 0.814E+03 0.675E+02 -.443E+02 -.161E+02 0.811E+01 0.405E-02 -.426E-02 0.334E-02
0.904E+02 -.798E+03 0.354E+03 -.993E+02 0.815E+03 -.398E+03 0.866E+01 -.163E+02 0.437E+02 -.329E-02 -.378E-02 -.381E-02
0.496E+02 -.798E+03 -.329E+03 -.633E+02 0.815E+03 0.372E+03 0.139E+02 -.171E+02 -.430E+02 0.159E-02 -.422E-02 0.520E-02
0.189E+03 -.750E+03 -.127E+02 -.221E+03 0.760E+03 0.241E+02 0.318E+02 -.970E+01 -.115E+02 -.405E-02 -.493E-02 -.850E-03
0.275E+02 -.841E+03 -.486E+02 -.299E+02 0.884E+03 0.550E+02 0.246E+01 -.441E+02 -.661E+01 -.698E-03 0.505E-02 0.123E-02
-.220E+03 -.798E+03 0.261E+03 0.237E+03 0.809E+03 -.269E+03 -.169E+02 -.113E+02 0.872E+01 0.352E-02 -.170E-02 -.944E-02
-----------------------------------------------------------------------------------------------
-.967E+02 0.545E+02 0.407E+02 0.853E-13 0.000E+00 0.171E-12 0.968E+02 -.544E+02 -.406E+02 -.256E-02 -.682E-01 -.156E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50687 7.79281 0.68002 0.001113 0.000638 -0.018210
6.51153 9.75766 4.81693 -0.002400 -0.005787 -0.002295
0.75891 7.78662 2.08585 -0.000153 -0.006870 0.021003
0.75999 9.71203 3.44171 -0.005483 0.001268 -0.001427
6.58362 13.73466 4.74280 -0.061873 -0.068245 0.018383
0.78786 13.61534 3.31528 0.033491 -0.023944 0.032240
6.49288 11.62497 0.71969 0.011556 -0.016704 -0.024717
6.47892 5.81961 4.79111 0.002766 -0.002121 0.019216
0.76087 11.61342 2.08188 -0.002892 0.018645 0.020791
0.73002 5.80053 3.40149 0.002192 -0.000363 -0.018802
2.58895 16.70786 5.64370 0.457645 -0.347788 0.044941
6.51099 7.80207 6.12275 0.000858 -0.007331 -0.015753
6.50845 9.73572 10.17713 0.007486 0.001853 0.011812
0.76110 7.82907 7.52452 0.001108 -0.010264 0.020312
0.76824 9.81573 8.80856 -0.008251 -0.018341 0.010884
6.52220 13.60759 10.29140 -0.004467 -0.043192 0.052833
0.77915 13.71000 8.92745 -0.017187 0.096444 -0.104945
6.52139 11.75799 6.07832 -0.002380 0.011512 -0.034038
6.47916 5.80032 10.21432 0.001256 0.000980 0.016557
0.76984 11.79190 7.48338 -0.003371 0.058064 0.081561
0.73274 5.82865 8.83230 0.002006 -0.000878 -0.018627
2.67551 7.79318 0.68145 0.000694 -0.004958 -0.020532
2.68059 9.74356 4.80688 0.000400 0.028126 0.004736
4.59171 7.79785 2.08523 0.001534 -0.003050 0.027533
4.59990 9.72494 3.44424 0.003912 -0.029712 0.014646
2.69155 13.67040 4.69907 0.128154 0.278750 0.087457
4.65028 13.69727 3.37744 -0.026548 -0.072199 -0.033239
2.70600 11.62032 0.74009 -0.005856 0.014322 -0.030070
2.64550 5.81148 4.78937 0.001293 0.005661 0.022023
4.60929 11.66784 2.15009 0.025368 -0.053251 -0.057580
4.56270 5.80988 3.40331 0.001168 0.005717 -0.023111
2.67247 7.79349 6.12159 0.004467 0.001532 -0.026374
2.68797 9.73795 10.18300 -0.009744 0.007697 0.017451
4.59123 7.81166 7.51373 0.001724 0.001647 0.027105
4.59749 9.78936 8.80107 0.003265 -0.000360 -0.011418
2.69987 13.60050 10.31434 -0.043824 -0.044047 0.054739
4.59881 13.69120 8.90902 -0.020437 -0.251359 0.082792
2.69033 11.73065 6.08826 -0.014497 0.121928 -0.045682
2.64838 5.80058 10.21580 0.001816 -0.000275 0.016296
4.60627 11.77094 7.48816 0.009133 -0.001972 0.070358
4.56319 5.81941 8.83053 0.002912 -0.004042 -0.019691
4.60734 16.72308 8.07076 -0.157004 0.092546 -0.077673
2.63952 15.01605 5.66379 0.375006 0.867687 -0.309635
0.86381 14.93204 2.27434 -0.037958 0.034209 -0.054336
2.56285 4.50799 5.85846 0.004987 0.006685 -0.002889
0.64497 4.49028 2.34052 0.002392 0.001504 0.002670
2.78346 14.92515 0.50336 -0.003653 0.000693 0.034872
0.88878 15.24179 8.40822 -0.030957 0.775043 -0.568412
2.56245 4.49545 0.44505 0.002368 -0.000700 -0.002803
0.64811 4.54595 7.73899 0.002280 -0.000495 0.000338
6.62264 15.00561 5.79642 0.055330 0.053482 0.015197
4.71839 14.96678 2.27835 -0.062890 0.041007 0.010181
6.39274 4.51871 5.86301 0.004126 0.000096 -0.004183
4.47968 4.50164 2.33973 0.003488 0.003357 0.003962
6.60815 14.94072 0.47236 -0.084325 0.011860 0.070628
4.55078 15.08640 8.04869 0.146238 0.309192 0.018607
6.39452 4.49533 0.44364 0.002548 0.000573 -0.003344
4.47788 4.53187 7.74282 0.003828 -0.002464 0.003634
0.09825 15.04321 1.62289 0.020234 -0.018914 0.020947
7.15296 4.43643 6.51551 -0.000278 0.001957 -0.001960
1.40374 4.40134 1.68879 -0.000571 0.001104 0.001327
2.01430 15.04033 1.15474 0.047370 -0.014308 -0.050669
0.61619 15.87962 7.68541 0.237361 -0.870074 0.661247
7.15302 4.40558 1.09581 -0.000210 -0.001010 -0.002069
1.41063 4.45189 7.09055 -0.001727 0.000304 0.001705
7.28004 15.73563 5.74530 -0.144443 -0.054818 -0.143301
3.94278 15.06535 1.63147 0.036470 -0.033871 0.082446
3.32176 4.42373 6.51182 0.001303 0.003473 -0.003588
5.23819 4.41113 1.68778 -0.000566 0.002070 0.001482
5.84824 15.04282 1.13875 0.055129 0.009943 -0.056775
3.32149 4.40772 1.09671 -0.001994 0.000976 -0.000724
5.23923 4.44453 7.09200 -0.000714 -0.001513 0.002012
3.38842 18.97147 7.02461 -0.129932 1.196601 0.363801
3.47122 17.38771 6.96840 -0.192538 -0.028422 -0.002470
6.10891 17.20163 7.80628 -0.281198 -0.084065 0.050704
2.25672 17.20531 4.15741 -0.249954 -0.131924 0.017871
4.17071 17.24210 9.51776 0.164599 -0.133431 -0.063704
1.03555 16.85812 6.24813 -0.015857 0.144915 -0.063494
3.33196 19.96755 7.17314 0.054522 -0.925100 -0.201530
4.36701 17.57149 5.23973 -0.300765 -0.895899 -0.019231
-----------------------------------------------------------------------------------
total drift: 0.053338 0.019740 0.075004
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.0005076342 eV
energy without entropy= -444.9547619718 energy(sigma->0) = -444.98525908
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.928 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.704 0.923 0.166 1.793
6 0.709 0.931 0.153 1.793
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.060 1.724
10 0.706 0.916 0.148 1.771
11 0.602 0.878 0.436 1.916
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.723 0.919 0.060 1.702
16 0.714 0.922 0.152 1.788
17 0.704 0.913 0.183 1.800
18 0.726 0.920 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.916 0.055 1.696
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.712
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.063 1.719
26 0.705 0.915 0.165 1.785
27 0.710 0.918 0.151 1.779
28 0.726 0.939 0.059 1.724
29 0.706 0.915 0.148 1.769
30 0.727 0.934 0.058 1.719
31 0.706 0.915 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.713 0.921 0.152 1.786
37 0.706 0.915 0.169 1.790
38 0.725 0.921 0.056 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.148 1.770
42 0.625 0.947 0.481 2.053
43 1.239 2.944 0.005 4.188
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.233 2.961 0.007 4.202
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.188
51 1.243 2.944 0.010 4.197
52 1.246 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.933 0.009 4.190
56 1.238 2.971 0.005 4.214
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 0.135 0.005 0.000 0.141
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.151
67 0.135 0.006 0.000 0.141
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.126 0.006 0.000 0.132
74 1.023 2.036 0.007 3.066
75 1.474 3.747 0.006 5.227
76 1.475 3.748 0.006 5.229
77 1.475 3.744 0.006 5.225
78 1.470 3.753 0.004 5.228
79 1.471 3.732 0.006 5.209
80 1.493 3.626 0.003 5.121
--------------------------------------------------
tot 61.79 110.25 4.98 177.02
total amount of memory used by VASP MPI-rank0 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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): 830.016
User time (sec): 828.136
System time (sec): 1.880
Elapsed time (sec): 830.409
Maximum memory used (kb): 1582936.
Average memory used (kb): N/A
Minor page faults: 174838
Major page faults: 0
Voluntary context switches: 10140