./iterations/neb0_image04_iter58_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 21:10:34
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.37
7 0.850 0.459 0.064- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.338 0.658 0.522- 76 1.59 78 1.62 43 1.64 74 1.69
12 0.849 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 15 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.37
17 0.102 0.542 0.824- 48 1.66 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38
20 0.099 0.465 0.693- 15 2.37 18 2.38 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.35 4 2.36 25 2.36 38 2.36
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.354 0.540 0.434- 43 1.64 6 2.37 27 2.37 38 2.38
27 0.607 0.538 0.308- 52 1.68 30 2.36 5 2.37 26 2.37
28 0.350 0.458 0.067- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.602 0.459 0.193- 25 2.34 27 2.36 7 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37
36 0.350 0.537 0.952- 47 1.68 28 2.34 37 2.36 17 2.36
37 0.598 0.540 0.824- 56 1.65 36 2.36 16 2.37 40 2.39
38 0.349 0.464 0.563- 23 2.36 40 2.37 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.599 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39
42 0.603 0.660 0.739- 77 1.60 75 1.60 56 1.64 74 1.70
43 0.352 0.593 0.521- 11 1.64 26 1.64
44 0.111 0.590 0.212- 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 0.047- 62 1.01 36 1.68
48 0.125 0.599 0.752- 63 0.98 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.855 0.594 0.527- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.595 0.595 0.743- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.027 0.622 0.737- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.939 0.623 0.518- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.174 0.601- 45 1.00
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.434 0.748 0.656- 79 0.92
74 0.470 0.686 0.629- 11 1.69 42 1.70
75 0.805 0.675 0.720- 42 1.60
76 0.362 0.679 0.385- 11 1.59
77 0.558 0.680 0.875- 42 1.60
78 0.133 0.668 0.547- 11 1.62
79 0.417 0.783 0.676- 73 0.92
80 0.590 0.744 0.518-
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)
0.848408370 0.307097750 0.063012680
0.848703280 0.385249030 0.444909120
0.098395290 0.307019850 0.193143930
0.098581820 0.383282910 0.318000850
0.856191210 0.541086830 0.436774570
0.102834690 0.537376530 0.306941740
0.850137800 0.458942040 0.064239760
0.845164110 0.229285880 0.442213030
0.099335150 0.458485200 0.192868050
0.095012750 0.228535040 0.313935640
0.338136530 0.657854800 0.521736400
0.848840890 0.307666220 0.564516570
0.849262310 0.383790920 0.938991420
0.099002110 0.308254450 0.693847280
0.099425490 0.386484760 0.812071450
0.850984320 0.537851670 0.948892060
0.101646200 0.541540200 0.824401880
0.850052570 0.464044910 0.562949990
0.845082860 0.228440970 0.942668010
0.099179190 0.465259130 0.693307240
0.095207350 0.229381340 0.814742720
0.348268630 0.306998910 0.062979160
0.348668820 0.385498960 0.444841520
0.598243250 0.307054050 0.193123430
0.598801820 0.383401420 0.317883430
0.353699600 0.539919270 0.433946140
0.606811320 0.538151280 0.308229180
0.350363900 0.458082800 0.066595610
0.345104020 0.229214570 0.442070300
0.601559210 0.458870430 0.193421510
0.595131850 0.228579310 0.313989830
0.348636100 0.307787290 0.564012680
0.349120320 0.383579790 0.939295350
0.598494650 0.307939990 0.693550000
0.598974390 0.385901900 0.812151020
0.349925000 0.536651470 0.952168310
0.597895040 0.539948220 0.823923060
0.348797920 0.463812480 0.563354450
0.345062510 0.228406620 0.942765090
0.599240990 0.464247490 0.692391570
0.595032750 0.229247440 0.814693130
0.603290400 0.659811310 0.738661270
0.351873500 0.593196640 0.520616300
0.111135240 0.589707590 0.211781990
0.334095800 0.177970520 0.541180220
0.083760100 0.176879680 0.215965440
0.362699030 0.588794180 0.047414030
0.125182460 0.598637360 0.751984750
0.333906750 0.176891910 0.041095380
0.084120360 0.178526830 0.714547810
0.854611280 0.593558460 0.527024580
0.614361420 0.589919470 0.211536780
0.833926270 0.178087740 0.541435060
0.584058510 0.176961930 0.215923330
0.861598890 0.589882470 0.044859410
0.594866580 0.595100900 0.743360340
0.833953040 0.176925790 0.041017800
0.584045540 0.178314890 0.714731670
0.011365970 0.593414500 0.151461690
0.933177610 0.174668020 0.601530870
0.182753660 0.173246890 0.155870100
0.262217700 0.593916480 0.106433370
0.027181520 0.622471670 0.736691790
0.932948910 0.173340060 0.101152430
0.183473570 0.174892770 0.654598950
0.938525370 0.622648400 0.518139940
0.512969180 0.594053250 0.152530940
0.433275410 0.174415100 0.601267460
0.683007810 0.173390820 0.155762070
0.761604970 0.594247590 0.104951310
0.432895760 0.173326610 0.101219670
0.683352280 0.174797860 0.654688720
0.433894550 0.747857220 0.656202620
0.469881510 0.685724830 0.628801650
0.805200890 0.674584690 0.720052520
0.362058590 0.679217990 0.385162610
0.557866350 0.679956580 0.874982400
0.133209890 0.668481190 0.546740180
0.416581300 0.782851480 0.675528470
0.589698310 0.743538520 0.517796290
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)
0.84840837 0.30709775 0.06301268
0.84870328 0.38524903 0.44490912
0.09839529 0.30701985 0.19314393
0.09858182 0.38328291 0.31800085
0.85619121 0.54108683 0.43677457
0.10283469 0.53737653 0.30694174
0.85013780 0.45894204 0.06423976
0.84516411 0.22928588 0.44221303
0.09933515 0.45848520 0.19286805
0.09501275 0.22853504 0.31393564
0.33813653 0.65785480 0.52173640
0.84884089 0.30766622 0.56451657
0.84926231 0.38379092 0.93899142
0.09900211 0.30825445 0.69384728
0.09942549 0.38648476 0.81207145
0.85098432 0.53785167 0.94889206
0.10164620 0.54154020 0.82440188
0.85005257 0.46404491 0.56294999
0.84508286 0.22844097 0.94266801
0.09917919 0.46525913 0.69330724
0.09520735 0.22938134 0.81474272
0.34826863 0.30699891 0.06297916
0.34866882 0.38549896 0.44484152
0.59824325 0.30705405 0.19312343
0.59880182 0.38340142 0.31788343
0.35369960 0.53991927 0.43394614
0.60681132 0.53815128 0.30822918
0.35036390 0.45808280 0.06659561
0.34510402 0.22921457 0.44207030
0.60155921 0.45887043 0.19342151
0.59513185 0.22857931 0.31398983
0.34863610 0.30778729 0.56401268
0.34912032 0.38357979 0.93929535
0.59849465 0.30793999 0.69355000
0.59897439 0.38590190 0.81215102
0.34992500 0.53665147 0.95216831
0.59789504 0.53994822 0.82392306
0.34879792 0.46381248 0.56335445
0.34506251 0.22840662 0.94276509
0.59924099 0.46424749 0.69239157
0.59503275 0.22924744 0.81469313
0.60329040 0.65981131 0.73866127
0.35187350 0.59319664 0.52061630
0.11113524 0.58970759 0.21178199
0.33409580 0.17797052 0.54118022
0.08376010 0.17687968 0.21596544
0.36269903 0.58879418 0.04741403
0.12518246 0.59863736 0.75198475
0.33390675 0.17689191 0.04109538
0.08412036 0.17852683 0.71454781
0.85461128 0.59355846 0.52702458
0.61436142 0.58991947 0.21153678
0.83392627 0.17808774 0.54143506
0.58405851 0.17696193 0.21592333
0.86159889 0.58988247 0.04485941
0.59486658 0.59510090 0.74336034
0.83395304 0.17692579 0.04101780
0.58404554 0.17831489 0.71473167
0.01136597 0.59341450 0.15146169
0.93317761 0.17466802 0.60153087
0.18275366 0.17324689 0.15587010
0.26221770 0.59391648 0.10643337
0.02718152 0.62247167 0.73669179
0.93294891 0.17334006 0.10115243
0.18347357 0.17489277 0.65459895
0.93852537 0.62264840 0.51813994
0.51296918 0.59405325 0.15253094
0.43327541 0.17441510 0.60126746
0.68300781 0.17339082 0.15576207
0.76160497 0.59424759 0.10495131
0.43289576 0.17332661 0.10121967
0.68335228 0.17479786 0.65468872
0.43389455 0.74785722 0.65620262
0.46988151 0.68572483 0.62880165
0.80520089 0.67458469 0.72005252
0.36205859 0.67921799 0.38516261
0.55786635 0.67995658 0.87498240
0.13320989 0.66848119 0.54674018
0.41658130 0.78285148 0.67552847
0.58969831 0.74353852 0.51779629
position of ions in cartesian coordinates (Angst):
6.50143818 7.77761904 0.68288480
6.50369810 9.75689398 4.82159581
0.75401295 7.77564613 2.09315099
0.75544234 9.70709964 3.44625789
6.56107886 13.70367327 4.73343958
0.78803251 13.60970547 3.32640744
6.51469098 11.62325789 0.69618298
6.47657709 5.80694005 4.79237758
0.76121519 11.61168787 2.09016120
0.72809220 5.78792413 3.40220215
2.59117404 16.66096224 5.65419302
6.50475262 7.79201622 6.11781284
6.50798201 9.71996560 10.17609416
0.75866307 7.80691385 7.51940337
0.76190747 9.78819033 8.80062944
6.52117794 13.62173896 10.28338997
0.77892500 13.71515541 8.93425752
6.51403785 11.75249420 6.10083541
6.47595446 5.78554169 10.21593832
0.76002005 11.78324578 7.51355082
0.72958344 5.80935769 8.82957869
2.66881734 7.77511579 0.68252153
2.67188403 9.76322376 4.82086321
4.58439785 7.77651228 2.09292882
4.58867823 9.71010104 3.44498538
2.71043540 13.67410342 4.70278715
4.65005583 13.62932695 3.34035976
2.68487360 11.60149661 0.72171394
2.64456662 5.80513404 4.79083078
4.60980838 11.62144428 2.09615919
4.56055488 5.78904532 3.40278943
2.67163330 7.79508246 6.11235206
2.67534392 9.71461848 10.17938792
4.58632435 7.79894977 7.51618167
4.59000065 9.77342870 8.80149176
2.68151027 13.59134246 10.31889554
4.58172948 13.67483661 8.92906842
2.67287334 11.74660763 6.10521865
2.64424852 5.78467174 10.21699040
4.59204363 11.75762478 7.50362747
4.55979547 5.80596651 8.82904127
4.62307466 16.71051320 8.00506423
2.69644182 15.02341674 5.64205420
0.85164046 14.93505237 2.29513649
2.56020952 4.50731698 5.86491075
0.64186202 4.47969015 2.34047362
2.77939894 14.91191916 0.51383817
0.95928571 15.16120951 8.14945425
2.55876082 4.47999989 0.44536132
0.64462273 4.52140620 7.74374040
6.54897170 15.03258027 5.71150240
4.70791300 14.94041848 2.29247908
6.39046040 4.51028572 5.86767252
4.47569877 4.48177323 2.34001727
6.60251845 14.93948141 0.48615309
4.55852209 15.07164441 8.05598928
6.39066554 4.48085794 0.44452056
4.47559938 4.51603857 7.74573294
0.08709856 15.02893431 1.64142971
7.15103334 4.42367721 6.51894644
1.40045957 4.38768539 1.68920480
2.00940046 15.04164756 1.15344610
0.20829471 15.76484201 7.98372047
7.14928079 4.39004503 1.09621518
1.40597631 4.42936927 7.09405902
7.19201376 15.76931791 5.61521725
3.93093412 15.04511142 1.65301745
3.32023279 4.41727171 6.51609179
5.23395715 4.39133059 1.68803405
5.83625505 15.05003331 1.13738463
3.31732350 4.38970439 1.09694388
5.23659686 4.42696556 7.09503188
3.32497733 18.94038153 7.11143841
3.60074900 17.36680419 6.81448697
6.17033494 17.08466678 7.80339637
2.77449118 17.20201066 4.17410735
4.27498563 17.22071634 9.48241176
1.02080071 16.93008831 5.92516548
3.19230416 19.82665315 7.32087767
4.51891712 18.83100527 5.61149302
--------------------------------------------------------------------------------------------------------
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 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. 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 2355
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2091671E+04 (-0.1161228E+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 = 22773.93351409
-Hartree energ DENC = -36950.97108407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75260914
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00611197
eigenvalues EBANDS = -541.13798622
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2091.67051780 eV
energy without entropy = 2091.66440583 energy(sigma->0) = 2091.66848048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2230868E+04 (-0.2142144E+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 = 22773.93351409
-Hartree energ DENC = -36950.97108407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75260914
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02308100
eigenvalues EBANDS = -2771.97726615
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.19795511 eV
energy without entropy = -139.17487410 energy(sigma->0) = -139.19026144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3261516E+03 (-0.3222469E+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 = 22773.93351409
-Hartree energ DENC = -36950.97108407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75260914
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02997356
eigenvalues EBANDS = -3098.12193665
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.34951816 eV
energy without entropy = -465.31954460 energy(sigma->0) = -465.33952698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1250408E+02 (-0.1245494E+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 = 22773.93351409
-Hartree energ DENC = -36950.97108407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75260914
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03036781
eigenvalues EBANDS = -3110.62561893
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.85359469 eV
energy without entropy = -477.82322688 energy(sigma->0) = -477.84347209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4733653E+00 (-0.4731044E+00)
number of electron 325.9999867 magnetization
augmentation part 12.2662849 magnetization
Broyden mixing:
rms(total) = 0.43030E+01 rms(broyden)= 0.42997E+01
rms(prec ) = 0.45007E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22773.93351409
-Hartree energ DENC = -36950.97108407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75260914
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03041737
eigenvalues EBANDS = -3111.09893466
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.32695999 eV
energy without entropy = -478.29654262 energy(sigma->0) = -478.31682087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2992012E+02 (-0.1477396E+02)
number of electron 325.9999888 magnetization
augmentation part 8.4231199 magnetization
Broyden mixing:
rms(total) = 0.38358E+01 rms(broyden)= 0.38337E+01
rms(prec ) = 0.41402E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5849
0.5849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22773.93351409
-Hartree energ DENC = -37351.27472427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.46324124
PAW double counting = 19934.69274230 -19265.96503857
entropy T*S EENTRO = 0.00395901
eigenvalues EBANDS = -2701.14240951
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.40684149 eV
energy without entropy = -448.41080051 energy(sigma->0) = -448.40816116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.5492639E+01 (-0.2467147E+02)
number of electron 325.9999894 magnetization
augmentation part 9.4503714 magnetization
Broyden mixing:
rms(total) = 0.20822E+01 rms(broyden)= 0.20794E+01
rms(prec ) = 0.22043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7794
1.1603 0.3984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22773.93351409
-Hartree energ DENC = -37379.20856807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29242998
PAW double counting = 23952.29680163 -23282.29076253
entropy T*S EENTRO = -0.02291842
eigenvalues EBANDS = -2679.78185175
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.89948085 eV
energy without entropy = -453.87656243 energy(sigma->0) = -453.89184138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.6062100E+01 (-0.9280058E+00)
number of electron 325.9999892 magnetization
augmentation part 9.5244546 magnetization
Broyden mixing:
rms(total) = 0.12970E+01 rms(broyden)= 0.12968E+01
rms(prec ) = 0.14087E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1604
0.4512 0.9609 2.0691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22773.93351409
-Hartree energ DENC = -37424.91207575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.65368779
PAW double counting = 29253.74637741 -28584.30462035
entropy T*S EENTRO = 0.01408678
eigenvalues EBANDS = -2631.85022553
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.83738135 eV
energy without entropy = -447.85146813 energy(sigma->0) = -447.84207694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1180556E+01 (-0.2767340E+01)
number of electron 325.9999904 magnetization
augmentation part 8.9796112 magnetization
Broyden mixing:
rms(total) = 0.96931E+00 rms(broyden)= 0.96444E+00
rms(prec ) = 0.10367E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9439
2.0584 0.9943 0.4271 0.2959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22773.93351409
-Hartree energ DENC = -37452.67926949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.63556558
PAW double counting = 35079.63267479 -34411.26616073
entropy T*S EENTRO = 0.01518765
eigenvalues EBANDS = -2607.81021179
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.65682570 eV
energy without entropy = -446.67201335 energy(sigma->0) = -446.66188825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.8024509E+00 (-0.4435680E+00)
number of electron 325.9999905 magnetization
augmentation part 8.9303958 magnetization
Broyden mixing:
rms(total) = 0.10016E+01 rms(broyden)= 0.10010E+01
rms(prec ) = 0.10627E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8617
1.9837 0.9833 0.4436 0.4490 0.4490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22773.93351409
-Hartree energ DENC = -37454.90291707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.81234046
PAW double counting = 35308.04657160 -34639.51654337
entropy T*S EENTRO = 0.01614241
eigenvalues EBANDS = -2605.12535718
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.85437484 eV
energy without entropy = -445.87051725 energy(sigma->0) = -445.85975564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.8172605E+00 (-0.8431203E-01)
number of electron 325.9999903 magnetization
augmentation part 9.0369394 magnetization
Broyden mixing:
rms(total) = 0.68788E+00 rms(broyden)= 0.68762E+00
rms(prec ) = 0.74498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9136
1.7832 0.9592 0.9592 0.9365 0.4632 0.3804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22773.93351409
-Hartree energ DENC = -37454.08403666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.46412989
PAW double counting = 34851.86213309 -34183.03127170
entropy T*S EENTRO = 0.01291477
eigenvalues EBANDS = -2605.07637200
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.03711430 eV
energy without entropy = -445.05002907 energy(sigma->0) = -445.04141923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.7851515E-01 (-0.8280364E+00)
number of electron 325.9999891 magnetization
augmentation part 9.4875841 magnetization
Broyden mixing:
rms(total) = 0.77882E+00 rms(broyden)= 0.77307E+00
rms(prec ) = 0.88978E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9205
2.1470 0.8138 0.8138 0.9503 0.9503 0.4448 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22773.93351409
-Hartree energ DENC = -37455.07670682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.07368293
PAW double counting = 34048.07690782 -33378.80577691
entropy T*S EENTRO = -0.00885697
eigenvalues EBANDS = -2604.03323750
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95859915 eV
energy without entropy = -444.94974218 energy(sigma->0) = -444.95564683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.3873432E+00 (-0.9898735E-01)
number of electron 325.9999905 magnetization
augmentation part 9.0225978 magnetization
Broyden mixing:
rms(total) = 0.58577E+00 rms(broyden)= 0.57885E+00
rms(prec ) = 0.62838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8776
2.2138 1.0286 1.0286 0.7167 0.7167 0.5876 0.4117 0.3173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22773.93351409
-Hartree energ DENC = -37457.79578847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28321705
PAW double counting = 34968.03510665 -34298.85784753
entropy T*S EENTRO = 0.02535222
eigenvalues EBANDS = -2602.07668414
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.57125592 eV
energy without entropy = -444.59660814 energy(sigma->0) = -444.57970666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2900072E+00 (-0.1038697E+00)
number of electron 325.9999902 magnetization
augmentation part 9.1580105 magnetization
Broyden mixing:
rms(total) = 0.15213E+00 rms(broyden)= 0.15141E+00
rms(prec ) = 0.16035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9546
1.9759 1.9404 0.9678 0.9678 0.6797 0.6797 0.6421 0.4155 0.3227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22773.93351409
-Hartree energ DENC = -37458.37536069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31608356
PAW double counting = 34817.29374246 -34147.96509811
entropy T*S EENTRO = -0.00810596
eigenvalues EBANDS = -2601.35789830
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28124874 eV
energy without entropy = -444.27314278 energy(sigma->0) = -444.27854675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1114062E+00 (-0.9814198E-01)
number of electron 325.9999895 magnetization
augmentation part 9.3731386 magnetization
Broyden mixing:
rms(total) = 0.48801E+00 rms(broyden)= 0.48547E+00
rms(prec ) = 0.54804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9918
2.3223 2.3223 0.9334 0.9334 0.9911 0.6400 0.4998 0.4998 0.4390 0.3367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22773.93351409
-Hartree energ DENC = -37455.17098863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30299583
PAW double counting = 34636.88254668 -33967.42596011
entropy T*S EENTRO = -0.04273874
eigenvalues EBANDS = -2604.75389830
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39265497 eV
energy without entropy = -444.34991623 energy(sigma->0) = -444.37840873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1047908E+00 (-0.3218225E-01)
number of electron 325.9999896 magnetization
augmentation part 9.2253063 magnetization
Broyden mixing:
rms(total) = 0.26204E+00 rms(broyden)= 0.26153E+00
rms(prec ) = 0.27914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9048
2.3206 2.3206 0.9234 0.9234 0.9669 0.6699 0.4760 0.4760 0.4483 0.3401
0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22773.93351409
-Hartree energ DENC = -37452.27936076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40859361
PAW double counting = 34643.87219640 -33974.39610146
entropy T*S EENTRO = -0.07046132
eigenvalues EBANDS = -2607.63811895
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28786417 eV
energy without entropy = -444.21740285 energy(sigma->0) = -444.26437707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.2823902E-03 (-0.1976586E-02)
number of electron 325.9999898 magnetization
augmentation part 9.2506579 magnetization
Broyden mixing:
rms(total) = 0.19628E+00 rms(broyden)= 0.19598E+00
rms(prec ) = 0.21519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9017
1.9293 1.8925 1.8925 0.8529 0.8529 0.7674 0.7674 0.4642 0.4642 0.4270
0.3316 0.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22773.93351409
-Hartree energ DENC = -37452.38179330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38204026
PAW double counting = 34653.27118857 -33983.79133830
entropy T*S EENTRO = -0.05277365
eigenvalues EBANDS = -2607.53029367
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28758178 eV
energy without entropy = -444.23480813 energy(sigma->0) = -444.26999057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.3519688E-02 (-0.1252875E-01)
number of electron 325.9999902 magnetization
augmentation part 9.1750832 magnetization
Broyden mixing:
rms(total) = 0.88001E-01 rms(broyden)= 0.84312E-01
rms(prec ) = 0.92830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0111
2.4817 2.2808 2.2808 0.8994 0.8994 0.9012 0.9012 0.4971 0.4971 0.5728
0.4261 0.3329 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22773.93351409
-Hartree energ DENC = -37452.18114094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47381953
PAW double counting = 34783.44824255 -34114.00388300
entropy T*S EENTRO = -0.00707743
eigenvalues EBANDS = -2607.83645048
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29110147 eV
energy without entropy = -444.28402404 energy(sigma->0) = -444.28874233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1266720E-01 (-0.2173642E-02)
number of electron 325.9999900 magnetization
augmentation part 9.2028359 magnetization
Broyden mixing:
rms(total) = 0.54945E-01 rms(broyden)= 0.54305E-01
rms(prec ) = 0.58911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9944
2.5129 2.3194 2.3194 0.9093 0.9093 0.9461 0.7707 0.7707 0.4883 0.4883
0.5547 0.4238 0.3330 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22773.93351409
-Hartree energ DENC = -37451.93563058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52002086
PAW double counting = 34814.74435980 -34145.30770675
entropy T*S EENTRO = -0.03640707
eigenvalues EBANDS = -2608.10379323
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30376867 eV
energy without entropy = -444.26736160 energy(sigma->0) = -444.29163298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.3879809E-03 (-0.2282438E-03)
number of electron 325.9999901 magnetization
augmentation part 9.2004562 magnetization
Broyden mixing:
rms(total) = 0.25605E-01 rms(broyden)= 0.25539E-01
rms(prec ) = 0.28607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9701
2.4705 2.2796 2.2796 0.9245 0.9245 0.9016 0.8628 0.7164 0.7164 0.4906
0.4906 0.5606 0.4257 0.3329 0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22773.93351409
-Hartree energ DENC = -37451.54134621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52033303
PAW double counting = 34817.75629039 -34148.31340922
entropy T*S EENTRO = -0.02889952
eigenvalues EBANDS = -2608.51173745
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30338069 eV
energy without entropy = -444.27448117 energy(sigma->0) = -444.29374752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1217015E-02 (-0.1298456E-03)
number of electron 325.9999901 magnetization
augmentation part 9.1956167 magnetization
Broyden mixing:
rms(total) = 0.76617E-02 rms(broyden)= 0.73210E-02
rms(prec ) = 0.98254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0296
2.5705 2.4972 2.4972 1.1158 1.1158 0.8928 0.8928 0.8532 0.7754 0.7754
0.4918 0.4918 0.5709 0.4252 0.3329 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22773.93351409
-Hartree energ DENC = -37451.14256295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51771537
PAW double counting = 34811.92007914 -34142.47511356
entropy T*S EENTRO = -0.02540766
eigenvalues EBANDS = -2608.91469635
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30459771 eV
energy without entropy = -444.27919004 energy(sigma->0) = -444.29612848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3764486E-02 (-0.1361568E-03)
number of electron 325.9999901 magnetization
augmentation part 9.1925877 magnetization
Broyden mixing:
rms(total) = 0.23604E-01 rms(broyden)= 0.23429E-01
rms(prec ) = 0.25320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0646
2.7574 2.3268 2.3268 2.0453 0.8962 0.8962 0.8830 0.8830 0.8759 0.8759
0.8538 0.4924 0.4924 0.5602 0.4251 0.3329 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22773.93351409
-Hartree energ DENC = -37450.73893461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53387172
PAW double counting = 34824.48035811 -34155.04288130
entropy T*S EENTRO = -0.01948638
eigenvalues EBANDS = -2609.33667803
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30836219 eV
energy without entropy = -444.28887581 energy(sigma->0) = -444.30186673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1807814E-02 (-0.5557494E-04)
number of electron 325.9999901 magnetization
augmentation part 9.1901589 magnetization
Broyden mixing:
rms(total) = 0.26083E-01 rms(broyden)= 0.26070E-01
rms(prec ) = 0.28338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0829
3.0354 2.5518 2.2696 2.2696 1.0044 1.0044 0.8949 0.8949 0.9168 0.8145
0.8145 0.4916 0.4916 0.3329 0.4253 0.5524 0.5524 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22773.93351409
-Hartree energ DENC = -37449.96764658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53122490
PAW double counting = 34811.68010589 -34142.23809042
entropy T*S EENTRO = -0.02039430
eigenvalues EBANDS = -2610.11075779
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31017001 eV
energy without entropy = -444.28977570 energy(sigma->0) = -444.30337190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.7212209E-03 (-0.2392866E-04)
number of electron 325.9999901 magnetization
augmentation part 9.1922959 magnetization
Broyden mixing:
rms(total) = 0.19747E-01 rms(broyden)= 0.19739E-01
rms(prec ) = 0.21581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1002
3.3880 2.5164 2.2518 2.2518 1.1035 1.1035 1.0718 0.8978 0.8978 0.8073
0.8073 0.6640 0.6640 0.4919 0.4919 0.5616 0.4252 0.3329 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22773.93351409
-Hartree energ DENC = -37449.56760255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52637413
PAW double counting = 34804.46217725 -34135.01814544
entropy T*S EENTRO = -0.02194499
eigenvalues EBANDS = -2610.50713792
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31089123 eV
energy without entropy = -444.28894623 energy(sigma->0) = -444.30357623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.7780190E-03 (-0.3007715E-04)
number of electron 325.9999901 magnetization
augmentation part 9.1960198 magnetization
Broyden mixing:
rms(total) = 0.10548E-01 rms(broyden)= 0.10514E-01
rms(prec ) = 0.11328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1597
4.1425 2.4602 2.1481 2.1481 1.3814 1.3814 1.0592 1.0592 0.9033 0.9033
0.7798 0.7798 0.7809 0.7809 0.4919 0.4919 0.5690 0.4252 0.3329 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22773.93351409
-Hartree energ DENC = -37449.35398680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52643093
PAW double counting = 34806.30333329 -34136.86021309
entropy T*S EENTRO = -0.02293866
eigenvalues EBANDS = -2610.71968322
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31166925 eV
energy without entropy = -444.28873059 energy(sigma->0) = -444.30402303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.8147744E-03 (-0.1537550E-04)
number of electron 325.9999901 magnetization
augmentation part 9.1951481 magnetization
Broyden mixing:
rms(total) = 0.84867E-02 rms(broyden)= 0.84766E-02
rms(prec ) = 0.93787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2323
5.4091 2.6738 2.1928 1.9999 1.9999 1.0508 1.0508 0.8950 0.8950 1.0639
1.0639 0.8147 0.8147 0.7349 0.7349 0.4919 0.4919 0.5669 0.4252 0.3329
0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22773.93351409
-Hartree energ DENC = -37448.98409144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52510795
PAW double counting = 34809.77378952 -34140.33271148
entropy T*S EENTRO = -0.02359212
eigenvalues EBANDS = -2611.08637475
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31248402 eV
energy without entropy = -444.28889190 energy(sigma->0) = -444.30461998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2831762E-03 (-0.9267574E-05)
number of electron 325.9999901 magnetization
augmentation part 9.1958305 magnetization
Broyden mixing:
rms(total) = 0.26929E-02 rms(broyden)= 0.25945E-02
rms(prec ) = 0.29414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2112
5.5177 2.5587 2.1893 1.8915 1.8915 1.2706 1.2706 0.9019 0.9019 0.9231
0.9231 0.9368 0.7582 0.7582 0.7356 0.7356 0.4919 0.4919 0.5658 0.4252
0.3329 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22773.93351409
-Hartree energ DENC = -37448.83518043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52360482
PAW double counting = 34810.08336140 -34140.64376674
entropy T*S EENTRO = -0.02514984
eigenvalues EBANDS = -2611.23102470
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31276720 eV
energy without entropy = -444.28761736 energy(sigma->0) = -444.30438392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.9621160E-04 (-0.1340209E-05)
number of electron 325.9999901 magnetization
augmentation part 9.1964324 magnetization
Broyden mixing:
rms(total) = 0.14087E-02 rms(broyden)= 0.13753E-02
rms(prec ) = 0.15418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
5.8798 2.7395 2.4252 2.2086 2.2086 1.3907 1.3907 0.9614 0.9614 0.8888
0.8888 0.9707 0.9707 0.7832 0.7832 0.7182 0.7182 0.4919 0.4919 0.5669
0.4252 0.3329 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22773.93351409
-Hartree energ DENC = -37448.80694961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52242938
PAW double counting = 34809.10630526 -34139.66603052
entropy T*S EENTRO = -0.02553372
eigenvalues EBANDS = -2611.25847250
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31286341 eV
energy without entropy = -444.28732968 energy(sigma->0) = -444.30435217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.1104977E-03 (-0.2640205E-05)
number of electron 325.9999901 magnetization
augmentation part 9.1978685 magnetization
Broyden mixing:
rms(total) = 0.33416E-02 rms(broyden)= 0.33202E-02
rms(prec ) = 0.36444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3387
6.8995 2.7663 2.5545 2.5545 2.1738 1.5324 1.5324 0.9488 0.9488 0.8950
0.8950 1.0340 1.0340 0.8303 0.7881 0.7881 0.7343 0.7343 0.4919 0.4919
0.5666 0.4252 0.3329 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22773.93351409
-Hartree energ DENC = -37448.76887390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52114686
PAW double counting = 34809.25793940 -34139.81754631
entropy T*S EENTRO = -0.02615431
eigenvalues EBANDS = -2611.29487395
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31297391 eV
energy without entropy = -444.28681960 energy(sigma->0) = -444.30425580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.6831998E-04 (-0.1097629E-05)
number of electron 325.9999901 magnetization
augmentation part 9.1982278 magnetization
Broyden mixing:
rms(total) = 0.40801E-02 rms(broyden)= 0.40776E-02
rms(prec ) = 0.44915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3238
7.0042 2.8497 2.5503 2.5503 1.7652 1.6709 1.6709 0.9939 0.9939 1.0498
1.0498 0.8959 0.8959 0.8315 0.8315 0.7911 0.7911 0.7125 0.7125 0.4919
0.4919 0.5668 0.4252 0.3329 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22773.93351409
-Hartree energ DENC = -37448.69852623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51972359
PAW double counting = 34808.00243649 -34138.56119894
entropy T*S EENTRO = -0.02631634
eigenvalues EBANDS = -2611.36454909
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31304223 eV
energy without entropy = -444.28672588 energy(sigma->0) = -444.30427011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1574364E-05 (-0.6203073E-06)
number of electron 325.9999901 magnetization
augmentation part 9.1982278 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22773.93351409
-Hartree energ DENC = -37448.67625146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51965486
PAW double counting = 34807.66449048 -34138.22314418
entropy T*S EENTRO = -0.02583606
eigenvalues EBANDS = -2611.38734573
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31304380 eV
energy without entropy = -444.28720774 energy(sigma->0) = -444.30443178
--------------------------------------------------------------------------------------------------------
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 -89.8851 2 -89.9123 3 -89.8817 4 -89.8891 5 -90.0203
6 -90.0284 7 -89.7556 8 -90.2178 9 -89.7507 10 -90.2111
11 -90.5218 12 -89.8499 13 -89.8908 14 -89.8599 15 -89.9318
16 -90.0175 17 -89.9899 18 -89.8643 19 -90.2116 20 -89.8725
21 -90.2193 22 -89.8778 23 -89.9272 24 -89.8815 25 -89.8858
26 -90.1265 27 -90.0238 28 -89.7263 29 -90.2215 30 -89.7467
31 -90.2095 32 -89.8588 33 -89.8890 34 -89.8586 35 -89.9325
36 -89.9579 37 -90.1270 38 -89.8809 39 -90.2055 40 -89.8986
41 -90.2187 42 -90.5465 43 -76.6788 44 -76.8210 45 -76.9930
46 -76.9967 47 -76.7478 48 -76.5080 49 -76.9934 50 -76.9947
51 -76.5232 52 -76.7718 53 -76.9875 54 -76.9936 55 -76.8024
56 -76.6912 57 -76.9981 58 -76.9894 59 -40.0143 60 -40.2988
61 -40.3302 62 -39.9610 63 -40.3602 64 -40.3288 65 -40.3016
66 -40.2916 67 -39.9268 68 -40.3057 69 -40.3270 70 -39.9561
71 -40.3276 72 -40.2962 73 -38.4202 74 -68.8374 75 -80.7947
76 -80.4585 77 -80.4935 78 -80.9196 79 -77.6237 80 -78.1151
E-fermi : -0.9172 XC(G=0): -5.5373 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2196 2.00000
2 -25.1084 2.00000
3 -24.5324 2.00000
4 -24.5105 2.00000
5 -22.3194 2.00000
6 -21.7335 2.00000
7 -21.6903 2.00000
8 -21.6043 2.00000
9 -21.2031 2.00000
10 -21.2027 2.00000
11 -21.1996 2.00000
12 -21.1967 2.00000
13 -21.0263 2.00000
14 -21.0021 2.00000
15 -20.8503 2.00000
16 -20.8362 2.00000
17 -20.7639 2.00000
18 -20.7573 2.00000
19 -20.7387 2.00000
20 -20.7028 2.00000
21 -20.6692 2.00000
22 -20.4466 2.00000
23 -15.6205 2.00000
24 -12.3900 2.00000
25 -11.7083 2.00000
26 -11.3911 2.00000
27 -11.3175 2.00000
28 -10.9642 2.00000
29 -10.9545 2.00000
30 -10.7641 2.00000
31 -10.6467 2.00000
32 -10.4614 2.00000
33 -10.4332 2.00000
34 -10.3319 2.00000
35 -10.3221 2.00000
36 -10.2281 2.00000
37 -10.1978 2.00000
38 -10.0963 2.00000
39 -10.0818 2.00000
40 -10.0575 2.00000
41 -9.7469 2.00000
42 -9.6880 2.00000
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44 -9.6427 2.00000
45 -9.5122 2.00000
46 -9.3520 2.00000
47 -9.3046 2.00000
48 -9.1847 2.00000
49 -9.0985 2.00000
50 -8.8939 2.00000
51 -8.8643 2.00000
52 -8.7311 2.00000
53 -8.6902 2.00000
54 -8.4891 2.00000
55 -8.3542 2.00000
56 -8.1522 2.00000
57 -8.0701 2.00000
58 -7.9881 2.00000
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60 -7.8195 2.00000
61 -7.7027 2.00000
62 -7.6588 2.00000
63 -7.6033 2.00000
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65 -7.1592 2.00000
66 -7.0863 2.00000
67 -7.0394 2.00000
68 -6.9904 2.00000
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70 -6.9154 2.00000
71 -6.8880 2.00000
72 -6.8713 2.00000
73 -6.8057 2.00000
74 -6.7604 2.00000
75 -6.6828 2.00000
76 -6.5678 2.00000
77 -6.4303 2.00000
78 -6.3327 2.00000
79 -6.2861 2.00000
80 -6.2332 2.00000
81 -6.0250 2.00000
82 -5.8783 2.00000
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84 -5.7842 2.00000
85 -5.7431 2.00000
86 -5.7239 2.00000
87 -5.6640 2.00000
88 -5.6463 2.00000
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90 -5.5329 2.00000
91 -5.3770 2.00000
92 -5.3657 2.00000
93 -5.1998 2.00000
94 -5.1673 2.00000
95 -5.0905 2.00000
96 -5.0261 2.00000
97 -5.0165 2.00000
98 -5.0101 2.00000
99 -4.9338 2.00000
100 -4.9061 2.00000
101 -4.8114 2.00000
102 -4.7805 2.00000
103 -4.7366 2.00000
104 -4.7292 2.00000
105 -4.7048 2.00000
106 -4.6625 2.00000
107 -4.6551 2.00000
108 -4.5902 2.00000
109 -4.5519 2.00000
110 -4.5264 2.00000
111 -4.5006 2.00000
112 -4.4535 2.00000
113 -4.4374 2.00000
114 -4.4242 2.00000
115 -4.3916 2.00000
116 -4.2599 2.00000
117 -4.2265 2.00000
118 -4.1504 2.00000
119 -4.1428 2.00000
120 -4.1140 2.00000
121 -4.0900 2.00000
122 -4.0072 2.00000
123 -3.8200 2.00000
124 -3.7801 2.00000
125 -3.7501 2.00000
126 -3.7321 2.00000
127 -3.6976 2.00000
128 -3.6265 2.00000
129 -3.5626 2.00000
130 -3.5211 2.00000
131 -3.5166 2.00000
132 -3.4723 2.00000
133 -3.4645 2.00000
134 -3.2228 2.00000
135 -3.1840 2.00000
136 -2.6842 2.00000
137 -2.6533 2.00000
138 -2.5957 2.00000
139 -2.4924 2.00000
140 -2.4518 2.00000
141 -2.3619 2.00000
142 -2.3581 2.00000
143 -2.3475 2.00000
144 -2.3266 2.00000
145 -2.2880 2.00000
146 -2.2727 2.00000
147 -2.2689 2.00000
148 -2.2540 2.00000
149 -2.2001 2.00000
150 -2.1466 2.00000
151 -2.0693 2.00000
152 -2.0374 2.00000
153 -1.9959 2.00000
154 -1.9764 2.00000
155 -1.8383 2.00000
156 -1.7867 2.00000
157 -1.6869 2.00000
158 -1.6708 2.00000
159 -1.4711 2.00064
160 -1.2331 2.04803
161 -1.0851 1.99891
162 -1.0018 1.65005
163 -0.8698 0.61122
164 -0.6827 -0.07001
165 0.2793 -0.00000
166 0.5980 -0.00000
167 0.6053 -0.00000
168 0.6708 -0.00000
169 0.6726 -0.00000
170 0.6793 -0.00000
171 0.8545 -0.00000
172 0.8807 -0.00000
173 0.9223 -0.00000
174 0.9607 -0.00000
175 1.0220 -0.00000
176 1.1725 -0.00000
177 1.1887 -0.00000
178 1.3394 -0.00000
179 1.5266 -0.00000
180 1.5509 -0.00000
181 1.6676 -0.00000
182 1.6709 -0.00000
183 2.0346 -0.00000
184 2.0471 -0.00000
185 2.1104 -0.00000
186 2.1861 -0.00000
187 2.2103 -0.00000
188 2.2449 -0.00000
189 2.3719 -0.00000
190 2.4092 -0.00000
191 2.4287 -0.00000
192 2.4582 -0.00000
193 2.4817 -0.00000
194 2.5153 -0.00000
195 2.5216 -0.00000
196 2.7749 -0.00000
197 2.7800 -0.00000
198 2.8434 -0.00000
199 2.9475 -0.00000
200 3.1156 -0.00000
201 3.1358 -0.00000
202 3.1480 -0.00000
203 3.1593 -0.00000
204 3.1699 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2179 2.00000
2 -25.1088 2.00000
3 -24.5318 2.00000
4 -24.5100 2.00000
5 -22.3187 2.00000
6 -21.5767 2.00000
7 -21.5746 2.00000
8 -21.5438 2.00000
9 -21.5414 2.00000
10 -21.4468 2.00000
11 -21.4128 2.00000
12 -20.8842 2.00000
13 -20.8825 2.00000
14 -20.8442 2.00000
15 -20.8433 2.00000
16 -20.8418 2.00000
17 -20.8277 2.00000
18 -20.7896 2.00000
19 -20.7263 2.00000
20 -20.6723 2.00000
21 -20.6235 2.00000
22 -20.5849 2.00000
23 -15.6198 2.00000
24 -11.8630 2.00000
25 -11.8547 2.00000
26 -11.2331 2.00000
27 -11.2198 2.00000
28 -11.0089 2.00000
29 -10.9656 2.00000
30 -10.8583 2.00000
31 -10.8475 2.00000
32 -10.7654 2.00000
33 -10.6492 2.00000
34 -10.5675 2.00000
35 -10.5355 2.00000
36 -10.3768 2.00000
37 -10.3280 2.00000
38 -10.3179 2.00000
39 -10.2646 2.00000
40 -9.7662 2.00000
41 -9.7367 2.00000
42 -9.7003 2.00000
43 -9.6059 2.00000
44 -9.5784 2.00000
45 -9.4604 2.00000
46 -9.4194 2.00000
47 -9.4166 2.00000
48 -9.3568 2.00000
49 -9.3104 2.00000
50 -8.7109 2.00000
51 -8.6946 2.00000
52 -8.6690 2.00000
53 -8.4860 2.00000
54 -8.4817 2.00000
55 -8.3885 2.00000
56 -8.2959 2.00000
57 -8.0738 2.00000
58 -7.9524 2.00000
59 -7.8049 2.00000
60 -7.5694 2.00000
61 -7.5581 2.00000
62 -7.5078 2.00000
63 -7.4692 2.00000
64 -7.3745 2.00000
65 -7.2761 2.00000
66 -7.1073 2.00000
67 -6.9101 2.00000
68 -6.8980 2.00000
69 -6.8430 2.00000
70 -6.8218 2.00000
71 -6.6951 2.00000
72 -6.6532 2.00000
73 -6.5320 2.00000
74 -6.3952 2.00000
75 -6.2712 2.00000
76 -6.1051 2.00000
77 -6.0574 2.00000
78 -6.0017 2.00000
79 -5.9621 2.00000
80 -5.9201 2.00000
81 -5.8888 2.00000
82 -5.8379 2.00000
83 -5.7638 2.00000
84 -5.6849 2.00000
85 -5.6649 2.00000
86 -5.6139 2.00000
87 -5.5264 2.00000
88 -5.4787 2.00000
89 -5.4506 2.00000
90 -5.4198 2.00000
91 -5.3938 2.00000
92 -5.3743 2.00000
93 -5.2899 2.00000
94 -5.2545 2.00000
95 -5.2130 2.00000
96 -5.1620 2.00000
97 -5.0351 2.00000
98 -5.0321 2.00000
99 -4.9909 2.00000
100 -4.9794 2.00000
101 -4.9452 2.00000
102 -4.9285 2.00000
103 -4.9005 2.00000
104 -4.8401 2.00000
105 -4.7882 2.00000
106 -4.7119 2.00000
107 -4.7056 2.00000
108 -4.6676 2.00000
109 -4.5871 2.00000
110 -4.5546 2.00000
111 -4.5316 2.00000
112 -4.4991 2.00000
113 -4.4724 2.00000
114 -4.3683 2.00000
115 -4.3415 2.00000
116 -4.3201 2.00000
117 -4.2998 2.00000
118 -4.2369 2.00000
119 -4.2110 2.00000
120 -4.1028 2.00000
121 -4.0752 2.00000
122 -4.0030 2.00000
123 -3.9752 2.00000
124 -3.9303 2.00000
125 -3.8727 2.00000
126 -3.8573 2.00000
127 -3.8533 2.00000
128 -3.7444 2.00000
129 -3.6996 2.00000
130 -3.6618 2.00000
131 -3.4876 2.00000
132 -3.4331 2.00000
133 -3.3807 2.00000
134 -3.3628 2.00000
135 -3.2837 2.00000
136 -3.2814 2.00000
137 -3.1300 2.00000
138 -3.1129 2.00000
139 -3.1037 2.00000
140 -3.0554 2.00000
141 -2.9287 2.00000
142 -2.9011 2.00000
143 -2.7206 2.00000
144 -2.6559 2.00000
145 -2.4507 2.00000
146 -2.3645 2.00000
147 -2.3581 2.00000
148 -2.3000 2.00000
149 -2.2520 2.00000
150 -2.2260 2.00000
151 -2.1937 2.00000
152 -2.1688 2.00000
153 -2.0684 2.00000
154 -2.0609 2.00000
155 -2.0476 2.00000
156 -1.9561 2.00000
157 -1.9477 2.00000
158 -1.8843 2.00000
159 -1.8704 2.00000
160 -1.7321 2.00000
161 -1.7275 2.00000
162 -1.6807 2.00000
163 -1.0821 1.99220
164 -0.8764 0.66272
165 0.3426 -0.00000
166 0.3574 -0.00000
167 0.8145 -0.00000
168 0.8168 -0.00000
169 1.5160 -0.00000
170 1.5346 -0.00000
171 1.5844 -0.00000
172 1.5906 -0.00000
173 1.6036 -0.00000
174 1.6220 -0.00000
175 1.7529 -0.00000
176 1.7618 -0.00000
177 1.9536 -0.00000
178 1.9686 -0.00000
179 2.1668 -0.00000
180 2.1701 -0.00000
181 2.2222 -0.00000
182 2.2328 -0.00000
183 2.3339 -0.00000
184 2.3406 -0.00000
185 2.3501 -0.00000
186 2.3586 -0.00000
187 2.3785 -0.00000
188 2.3909 -0.00000
189 2.5676 -0.00000
190 2.5792 -0.00000
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192 2.6120 -0.00000
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194 2.8008 -0.00000
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196 3.3046 -0.00000
197 3.3892 -0.00000
198 3.3939 -0.00000
199 3.4640 -0.00000
200 3.4671 -0.00000
201 3.4938 -0.00000
202 3.4967 -0.00000
203 3.5912 -0.00000
204 3.6648 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2190 2.00000
2 -25.1078 2.00000
3 -24.5320 2.00000
4 -24.5103 2.00000
5 -22.3190 2.00000
6 -21.7166 2.00000
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10 -21.2023 2.00000
11 -21.2000 2.00000
12 -21.1969 2.00000
13 -21.0263 2.00000
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17 -20.7570 2.00000
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20 -20.7231 2.00000
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22 -20.4491 2.00000
23 -15.6204 2.00000
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25 -12.1110 2.00000
26 -11.4992 2.00000
27 -11.4556 2.00000
28 -10.8605 2.00000
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31 -10.3896 2.00000
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60 -7.7510 2.00000
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63 -7.4832 2.00000
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70 -6.8692 2.00000
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84 -5.8014 2.00000
85 -5.6737 2.00000
86 -5.6334 2.00000
87 -5.5779 2.00000
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95 -5.3237 2.00000
96 -5.2551 2.00000
97 -5.1504 2.00000
98 -5.0806 2.00000
99 -4.9695 2.00000
100 -4.9283 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 28784.17562-34244.67090 28234.36316 78.19726 -33.79297 -65.08284
Hartree 33187.89763-27948.15444 32208.43411 52.99187 -27.50267 -50.00203
E(xc) -1327.99151 -1329.43090 -1327.47983 -0.00173 0.13608 -0.18987
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augment -23.00660 -22.24291 -22.81350 -0.30029 1.31623 1.36028
Kinetic 4564.37345 4534.26255 4516.60432 1.12021 11.22109 1.27814
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7283479 -17.2814164 -19.3697997 -2.2755355 2.7155779 -1.7062859
in kB -2.8400958 -13.1642433 -14.7550843 -1.7334055 2.0686110 -1.2997756
external PRESSURE = -10.2531411 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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0.259E+02 0.621E+03 0.502E+02 -.496E+02 -.642E+03 -.564E+02 0.237E+02 0.209E+02 0.620E+01 0.935E-05 0.832E-02 -.929E-03
0.262E+02 0.624E+03 -.500E+02 -.501E+02 -.644E+03 0.565E+02 0.239E+02 0.210E+02 -.645E+01 -.403E-04 0.702E-02 -.151E-03
-.447E+02 -.450E+03 0.725E+01 0.670E+02 0.471E+03 -.135E+02 -.223E+02 -.210E+02 0.624E+01 0.384E-03 -.176E-01 0.962E-03
0.178E+01 -.201E+03 -.161E+02 -.315E+01 0.196E+03 -.442E+00 0.127E+01 0.454E+01 0.165E+02 0.590E-02 -.300E-01 0.938E-02
0.262E+02 0.624E+03 0.506E+02 -.500E+02 -.645E+03 -.570E+02 0.239E+02 0.209E+02 0.638E+01 -.662E-04 0.691E-02 -.143E-03
0.261E+02 0.620E+03 -.505E+02 -.497E+02 -.641E+03 0.565E+02 0.237E+02 0.207E+02 -.600E+01 0.173E-04 0.817E-02 0.120E-02
0.400E+02 -.850E+02 0.314E+02 -.451E+02 0.859E+02 -.359E+02 0.510E+01 -.882E+00 0.449E+01 0.234E-03 -.292E-02 0.557E-03
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.840E+00 -.467E+01 0.966E-04 0.134E-02 0.405E-04
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.111E+03 -.358E+02 -.531E+01 0.884E+00 0.470E+01 0.899E-04 0.110E-02 -.965E-04
0.422E+02 -.862E+02 -.281E+02 -.473E+02 0.873E+02 0.325E+02 0.516E+01 -.114E+01 -.442E+01 0.631E-04 -.288E-02 0.219E-03
0.488E+02 -.115E+03 -.884E+01 -.550E+02 0.121E+03 0.736E+01 0.611E+01 -.526E+01 0.149E+01 -.250E-03 -.335E-02 0.665E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.874E+00 -.470E+01 0.658E-04 0.110E-02 0.224E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.877E+00 0.465E+01 0.509E-04 0.133E-02 0.498E-04
-.321E+02 -.121E+03 0.270E+02 0.371E+02 0.127E+03 -.276E+02 -.511E+01 -.616E+01 0.581E+00 0.620E-04 -.429E-02 -.874E-03
0.376E+02 -.826E+02 0.296E+02 -.427E+02 0.835E+02 -.339E+02 0.515E+01 -.959E+00 0.436E+01 0.238E-03 -.301E-02 0.468E-03
-.413E+02 0.110E+03 -.308E+02 0.466E+02 -.110E+03 0.355E+02 -.528E+01 0.866E+00 -.467E+01 0.845E-04 0.133E-02 0.310E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.872E+00 0.470E+01 0.727E-04 0.111E-02 -.857E-04
0.350E+02 -.853E+02 -.327E+02 -.401E+02 0.863E+02 0.371E+02 0.506E+01 -.993E+00 -.442E+01 0.965E-04 -.288E-02 0.228E-03
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.871E+00 -.470E+01 0.871E-04 0.110E-02 0.409E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.352E+02 -.527E+01 0.856E+00 0.466E+01 0.890E-04 0.132E-02 0.188E-04
0.697E+01 -.430E+02 -.274E+01 -.537E+01 0.327E+02 0.787E-01 -.133E+01 0.871E+01 0.214E+01 -.418E-02 0.528E-02 0.514E-02
0.203E+02 -.477E+03 -.319E+02 -.240E+02 0.489E+03 0.350E+02 0.408E+01 -.115E+02 -.366E+01 -.146E-01 -.246E-01 0.157E-01
-.215E+03 -.754E+03 -.741E+02 0.258E+03 0.768E+03 0.676E+02 -.425E+02 -.144E+02 0.652E+01 0.155E-01 -.203E-01 0.118E-01
-.503E+01 -.759E+03 0.351E+03 0.114E+02 0.778E+03 -.396E+03 -.622E+01 -.193E+02 0.449E+02 -.123E-01 -.252E-01 -.224E-01
0.502E+02 -.780E+03 -.333E+03 -.607E+02 0.797E+03 0.376E+03 0.105E+02 -.167E+02 -.438E+02 0.312E-02 -.143E-01 0.189E-01
0.200E+03 -.744E+03 0.383E+02 -.240E+03 0.756E+03 -.303E+02 0.402E+02 -.117E+02 -.783E+01 -.129E-01 -.202E-01 -.663E-02
0.932E+02 -.868E+03 -.129E+03 -.100E+03 0.921E+03 0.139E+03 0.585E+01 -.503E+02 -.956E+01 -.144E-01 0.219E-01 0.199E-01
-.172E+03 -.828E+03 0.223E+03 0.175E+03 0.835E+03 -.227E+03 -.341E+01 -.836E+01 0.410E+01 0.118E-01 0.162E-01 -.175E-01
-----------------------------------------------------------------------------------------------
-.773E+02 0.544E+02 0.220E+02 0.284E-13 -.909E-12 -.199E-12 0.773E+02 -.541E+02 -.221E+02 -.291E-01 -.258E+00 0.316E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50144 7.77762 0.68288 -0.004995 0.027221 0.002872
6.50370 9.75689 4.82160 -0.006226 -0.002102 -0.010083
0.75401 7.77565 2.09315 -0.002491 0.012265 -0.000276
0.75544 9.70710 3.44626 -0.018783 0.003382 0.007450
6.56108 13.70367 4.73344 -0.018640 -0.023506 0.001411
0.78803 13.60971 3.32641 0.070396 0.016935 0.050192
6.51469 11.62326 0.69618 -0.013931 -0.045090 0.016408
6.47658 5.80694 4.79238 0.000714 -0.003211 -0.004569
0.76122 11.61169 2.09016 0.006717 -0.036645 -0.020155
0.72809 5.78792 3.40220 0.006987 -0.000140 0.008229
2.59117 16.66096 5.65419 0.033811 0.326790 -0.172053
6.50475 7.79202 6.11781 0.002214 0.011723 0.006120
6.50798 9.71997 10.17609 -0.001901 -0.013137 -0.007233
0.75866 7.80691 7.51940 -0.004287 -0.014588 -0.019142
0.76191 9.78819 8.80063 -0.009658 -0.026943 0.023932
6.52118 13.62174 10.28339 -0.033770 0.020825 0.001293
0.77892 13.71516 8.93426 0.025219 0.086160 -0.080749
6.51404 11.75249 6.10084 -0.010112 -0.001427 -0.023924
6.47595 5.78554 10.21594 0.000503 0.007474 -0.006325
0.76002 11.78325 7.51355 -0.014668 0.012549 0.044854
0.72958 5.80936 8.82958 0.001987 -0.000923 0.004172
2.66882 7.77512 0.68252 0.004142 0.005579 0.009311
2.67188 9.76322 4.82086 0.007833 -0.048251 -0.060526
4.58440 7.77651 2.09293 0.003483 0.022238 0.000889
4.58868 9.71010 3.44499 0.020022 0.002509 0.001680
2.71044 13.67410 4.70279 0.023189 -0.084649 -0.025040
4.65006 13.62933 3.34036 -0.072564 0.045962 0.038757
2.68487 11.60150 0.72171 0.015887 -0.004970 0.009535
2.64457 5.80513 4.79083 0.003486 -0.002577 -0.011931
4.60981 11.62144 2.09616 -0.009137 -0.010456 0.022896
4.56055 5.78905 3.40279 0.003687 0.006404 0.003462
2.67163 7.79508 6.11235 -0.004233 -0.017759 0.021894
2.67534 9.71462 10.17939 0.003314 0.001355 0.001002
4.58632 7.79895 7.51618 0.005720 -0.006825 -0.016772
4.59000 9.77343 8.80149 0.014177 -0.018630 0.033701
2.68151 13.59134 10.31890 0.026204 0.042345 -0.046644
4.58173 13.67484 8.92907 -0.023615 0.051118 -0.036491
2.67287 11.74661 6.10522 0.012297 0.066466 -0.023308
2.64425 5.78467 10.21699 0.002826 -0.005173 -0.006841
4.59204 11.75762 7.50363 0.027756 0.041519 0.032002
4.55980 5.80597 8.82904 -0.000669 -0.006414 0.010927
4.62307 16.71051 8.00506 0.223721 0.287455 -0.008745
2.69644 15.02342 5.64205 0.124943 -0.044436 -0.073821
0.85164 14.93505 2.29514 -0.012263 -0.014765 0.010603
2.56021 4.50732 5.86491 -0.004533 0.007950 0.002712
0.64186 4.47969 2.34047 0.000522 0.003978 0.003317
2.77940 14.91192 0.51384 0.006454 -0.005460 0.008582
0.95929 15.16121 8.14945 -0.039707 -0.074726 0.063501
2.55876 4.48000 0.44536 -0.001790 -0.002054 -0.002468
0.64462 4.52141 7.74374 -0.003933 0.004113 0.000910
6.54897 15.03258 5.71150 0.011272 0.058953 0.009359
4.70791 14.94042 2.29248 0.015180 -0.017906 0.022305
6.39046 4.51029 5.86767 -0.000026 -0.000263 -0.001511
4.47570 4.48177 2.34002 0.000061 0.002239 0.004777
6.60252 14.93948 0.48615 0.021448 0.005482 -0.014329
4.55852 15.07164 8.05599 -0.088977 -0.042639 -0.047595
6.39067 4.48086 0.44452 0.001463 0.007069 -0.005786
4.47560 4.51604 7.74573 -0.002585 0.002026 0.000907
0.08710 15.02893 1.64143 -0.018428 0.035320 -0.017701
7.15103 4.42368 6.51895 0.005599 -0.002872 0.003040
1.40046 4.38769 1.68920 0.004401 -0.001520 0.000246
2.00940 15.04165 1.15345 -0.000695 0.001444 0.003620
0.20829 15.76484 7.98372 -0.038947 0.007577 0.009497
7.14928 4.39005 1.09622 0.001379 -0.002471 0.000004
1.40598 4.42937 7.09406 0.005876 0.001311 0.000115
7.19201 15.76932 5.61522 -0.053186 -0.033642 -0.023051
3.93093 15.04511 1.65302 0.004540 0.000762 0.011933
3.32023 4.41727 6.51609 0.005576 0.004604 0.001241
5.23396 4.39133 1.68803 0.002131 -0.004197 0.000155
5.83626 15.05003 1.13738 -0.010186 0.007730 0.005833
3.31732 4.38970 1.09694 0.003768 -0.002564 0.000670
5.23660 4.42697 7.09503 0.005155 -0.000734 0.000332
3.32498 18.94038 7.11144 0.268148 -1.634062 -0.520493
3.60075 17.36680 6.81449 0.381904 -0.216887 -0.457220
6.17033 17.08467 7.80340 0.042682 -0.026466 -0.027695
2.77449 17.20201 4.17411 0.141556 -0.128704 -0.155452
4.27499 17.22072 9.48241 -0.075961 -0.018699 -0.236899
1.02080 16.93009 5.92517 -0.098065 0.086404 0.141402
3.19230 19.82665 7.32088 -0.928561 2.797734 1.291281
4.51892 18.83101 5.61149 0.027169 -1.484487 0.215502
-----------------------------------------------------------------------------------
total drift: 0.012369 0.024440 -0.022236
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3130437999 eV
energy without entropy= -444.2872077381 energy(sigma->0) = -444.30443178
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.923 0.056 1.704
2 0.724 0.925 0.061 1.709
3 0.725 0.924 0.057 1.705
4 0.723 0.931 0.062 1.716
5 0.705 0.923 0.166 1.795
6 0.710 0.926 0.153 1.790
7 0.726 0.938 0.059 1.723
8 0.706 0.915 0.148 1.770
9 0.726 0.940 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.626 0.950 0.482 2.059
12 0.725 0.925 0.057 1.708
13 0.723 0.929 0.062 1.714
14 0.725 0.923 0.057 1.705
15 0.724 0.922 0.060 1.706
16 0.711 0.926 0.153 1.789
17 0.705 0.922 0.164 1.792
18 0.726 0.920 0.055 1.701
19 0.706 0.916 0.149 1.771
20 0.726 0.916 0.055 1.697
21 0.706 0.915 0.149 1.769
22 0.725 0.925 0.057 1.706
23 0.723 0.926 0.061 1.710
24 0.725 0.924 0.057 1.705
25 0.723 0.930 0.062 1.715
26 0.705 0.915 0.169 1.789
27 0.711 0.919 0.152 1.782
28 0.726 0.942 0.060 1.727
29 0.706 0.914 0.148 1.769
30 0.726 0.937 0.059 1.722
31 0.706 0.916 0.149 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.710 0.930 0.153 1.793
37 0.704 0.915 0.167 1.786
38 0.725 0.922 0.056 1.703
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.624 0.945 0.478 2.047
43 1.238 2.970 0.005 4.213
44 1.248 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.245 2.941 0.010 4.196
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.944 0.010 4.197
52 1.247 2.936 0.009 4.192
53 1.247 2.933 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.237 2.969 0.005 4.211
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.147 0.006 0.000 0.153
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 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.151 0.009 0.001 0.161
74 1.000 2.077 0.007 3.084
75 1.473 3.753 0.005 5.231
76 1.475 3.750 0.006 5.231
77 1.475 3.746 0.006 5.227
78 1.471 3.757 0.005 5.233
79 1.470 3.778 0.009 5.256
80 1.497 3.571 0.001 5.069
--------------------------------------------------
tot 61.84 110.39 5.01 177.24
total amount of memory used by VASP MPI-rank0 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. 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): 799.068
User time (sec): 797.081
System time (sec): 1.988
Elapsed time (sec): 799.151
Maximum memory used (kb): 1577436.
Average memory used (kb): N/A
Minor page faults: 185268
Major page faults: 0
Voluntary context switches: 8566