./iterations/neb0_image04_iter32_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 15:23:12
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 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 25 2.35 12 2.35 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.855 0.541 0.437- 51 1.65 6 2.37 27 2.37 18 2.38
6 0.104 0.537 0.307- 44 1.68 9 2.36 5 2.37 26 2.37
7 0.849 0.458 0.065- 13 2.34 30 2.36 16 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 2.36 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 0.334 0.659 0.526- 76 1.57 78 1.62 43 1.64 74 1.66
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 1 2.36 15 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 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.68 17 2.36 7 2.36 37 2.38
17 0.099 0.542 0.823- 48 1.66 36 2.36 16 2.36 20 2.39
18 0.850 0.464 0.562- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.39 17 2.39
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 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 25 2.36 32 2.36 4 2.36 38 2.38
24 0.598 0.307 0.193- 25 2.35 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.35 24 2.35 23 2.36
26 0.355 0.541 0.436- 43 1.62 27 2.37 6 2.37 38 2.39
27 0.606 0.538 0.309- 52 1.67 30 2.37 5 2.37 26 2.37
28 0.351 0.458 0.066- 33 2.34 36 2.35 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 0.601 0.459 0.195- 25 2.34 7 2.36 27 2.37 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.35 17 2.36 37 2.36
37 0.596 0.541 0.822- 56 1.63 36 2.36 16 2.38 40 2.39
38 0.350 0.464 0.563- 23 2.38 40 2.38 20 2.39 26 2.39
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.38 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 0.601 0.661 0.740- 77 1.59 75 1.60 56 1.65 74 1.66
43 0.358 0.594 0.518- 26 1.62 11 1.64
44 0.112 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.130 0.599 0.754- 63 0.98 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.67
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 0.589 0.045- 70 1.01 16 1.68
56 0.594 0.596 0.744- 37 1.63 42 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 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 0.034 0.623 0.732- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.943 0.622 0.521- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.438 0.744 0.653- 79 1.02
74 0.464 0.684 0.633- 11 1.66 42 1.66
75 0.803 0.675 0.721- 42 1.60
76 0.362 0.678 0.389- 11 1.57
77 0.556 0.680 0.876- 42 1.59
78 0.129 0.669 0.554- 11 1.62
79 0.418 0.783 0.676- 73 1.02
80 0.594 0.747 0.507-
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)
0.848316110 0.307125200 0.062944130
0.848680850 0.385123800 0.444545060
0.098270030 0.306996160 0.192988730
0.098443320 0.383136300 0.317909430
0.855454930 0.541287860 0.436814520
0.103849160 0.537462260 0.307388600
0.848867540 0.458305280 0.065390480
0.844934830 0.229304630 0.442204530
0.099389080 0.458330280 0.192831800
0.094815940 0.228552980 0.313910080
0.334235180 0.658854380 0.525679820
0.848716670 0.307661310 0.564515080
0.849072520 0.383603000 0.938964150
0.098638190 0.308079830 0.693842960
0.099410410 0.386176080 0.812660390
0.849041400 0.537309130 0.949095770
0.099486230 0.541785120 0.822913030
0.850002360 0.464019120 0.561801100
0.844985200 0.228506440 0.942731910
0.099020230 0.465250290 0.693296820
0.095024280 0.229370540 0.814824550
0.348333690 0.307086320 0.062986270
0.348998260 0.384980540 0.444098860
0.598367020 0.307119570 0.192940560
0.599216010 0.383127290 0.317971680
0.354678960 0.541096760 0.435674480
0.605678050 0.538440830 0.308551610
0.350506030 0.458293620 0.066474890
0.344932300 0.229065380 0.442059280
0.600523710 0.458798840 0.194575950
0.594954590 0.228679600 0.313859070
0.348393650 0.307459760 0.564361480
0.349509510 0.383709370 0.939505050
0.598508340 0.307861480 0.693500310
0.599240110 0.385842970 0.812307800
0.347923060 0.536764620 0.950899460
0.596384790 0.540610610 0.822084110
0.349538570 0.463896080 0.562539430
0.344947380 0.228476330 0.942827400
0.600109550 0.464364290 0.692671320
0.594929770 0.229241600 0.814796460
0.601066040 0.660684730 0.739625530
0.358213220 0.594464700 0.518029290
0.111708630 0.589510910 0.211524990
0.333891920 0.177850940 0.541200320
0.083604820 0.176926660 0.215916100
0.362483810 0.588648840 0.046570530
0.129865370 0.599350330 0.753516000
0.333707770 0.176968400 0.041126190
0.083905930 0.178604430 0.714468220
0.852825730 0.594195470 0.525847010
0.614101620 0.589740300 0.211193110
0.833753500 0.178143130 0.541490130
0.583914740 0.177061820 0.215842160
0.861847230 0.589338030 0.044578060
0.594259380 0.595527840 0.743727060
0.833866630 0.177013620 0.041069510
0.583778580 0.178382500 0.714675080
0.012059300 0.593559330 0.151234610
0.933051300 0.174737590 0.601584160
0.182681770 0.173318290 0.155867350
0.262374970 0.593635880 0.105998840
0.033593940 0.622864790 0.731922930
0.932859810 0.173419650 0.101214710
0.183384090 0.174992160 0.654594240
0.942953880 0.621579270 0.521362490
0.513365940 0.593868160 0.151624400
0.433084740 0.174414320 0.601344330
0.682900370 0.173450350 0.155707900
0.762272140 0.593979190 0.104939330
0.432776490 0.173394040 0.101197390
0.683184910 0.174899620 0.654687670
0.438072130 0.744182660 0.652949820
0.464080650 0.683546180 0.633259000
0.802797080 0.674704640 0.721113110
0.362083830 0.677992350 0.389033190
0.556183390 0.680152290 0.875696410
0.129090530 0.668570620 0.553689250
0.417648840 0.782692000 0.675882610
0.594419890 0.746912410 0.507009900
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)
0.84831611 0.30712520 0.06294413
0.84868085 0.38512380 0.44454506
0.09827003 0.30699616 0.19298873
0.09844332 0.38313630 0.31790943
0.85545493 0.54128786 0.43681452
0.10384916 0.53746226 0.30738860
0.84886754 0.45830528 0.06539048
0.84493483 0.22930463 0.44220453
0.09938908 0.45833028 0.19283180
0.09481594 0.22855298 0.31391008
0.33423518 0.65885438 0.52567982
0.84871667 0.30766131 0.56451508
0.84907252 0.38360300 0.93896415
0.09863819 0.30807983 0.69384296
0.09941041 0.38617608 0.81266039
0.84904140 0.53730913 0.94909577
0.09948623 0.54178512 0.82291303
0.85000236 0.46401912 0.56180110
0.84498520 0.22850644 0.94273191
0.09902023 0.46525029 0.69329682
0.09502428 0.22937054 0.81482455
0.34833369 0.30708632 0.06298627
0.34899826 0.38498054 0.44409886
0.59836702 0.30711957 0.19294056
0.59921601 0.38312729 0.31797168
0.35467896 0.54109676 0.43567448
0.60567805 0.53844083 0.30855161
0.35050603 0.45829362 0.06647489
0.34493230 0.22906538 0.44205928
0.60052371 0.45879884 0.19457595
0.59495459 0.22867960 0.31385907
0.34839365 0.30745976 0.56436148
0.34950951 0.38370937 0.93950505
0.59850834 0.30786148 0.69350031
0.59924011 0.38584297 0.81230780
0.34792306 0.53676462 0.95089946
0.59638479 0.54061061 0.82208411
0.34953857 0.46389608 0.56253943
0.34494738 0.22847633 0.94282740
0.60010955 0.46436429 0.69267132
0.59492977 0.22924160 0.81479646
0.60106604 0.66068473 0.73962553
0.35821322 0.59446470 0.51802929
0.11170863 0.58951091 0.21152499
0.33389192 0.17785094 0.54120032
0.08360482 0.17692666 0.21591610
0.36248381 0.58864884 0.04657053
0.12986537 0.59935033 0.75351600
0.33370777 0.17696840 0.04112619
0.08390593 0.17860443 0.71446822
0.85282573 0.59419547 0.52584701
0.61410162 0.58974030 0.21119311
0.83375350 0.17814313 0.54149013
0.58391474 0.17706182 0.21584216
0.86184723 0.58933803 0.04457806
0.59425938 0.59552784 0.74372706
0.83386663 0.17701362 0.04106951
0.58377858 0.17838250 0.71467508
0.01205930 0.59355933 0.15123461
0.93305130 0.17473759 0.60158416
0.18268177 0.17331829 0.15586735
0.26237497 0.59363588 0.10599884
0.03359394 0.62286479 0.73192293
0.93285981 0.17341965 0.10121471
0.18338409 0.17499216 0.65459424
0.94295388 0.62157927 0.52136249
0.51336594 0.59386816 0.15162440
0.43308474 0.17441432 0.60134433
0.68290037 0.17345035 0.15570790
0.76227214 0.59397919 0.10493933
0.43277649 0.17339404 0.10119739
0.68318491 0.17489962 0.65468767
0.43807213 0.74418266 0.65294982
0.46408065 0.68354618 0.63325900
0.80279708 0.67470464 0.72111311
0.36208383 0.67799235 0.38903319
0.55618339 0.68015229 0.87569641
0.12909053 0.66857062 0.55368925
0.41764884 0.78269200 0.67588261
0.59441989 0.74691241 0.50700990
position of ions in cartesian coordinates (Angst):
6.50073118 7.77831424 0.68214190
6.50352622 9.75372238 4.81765040
0.75305307 7.77504615 2.09146904
0.75438101 9.70338656 3.44526715
6.55543667 13.70876460 4.73387253
0.79580650 13.61187669 3.33125018
6.50495685 11.60713118 0.70865363
6.47482010 5.80741492 4.79228546
0.76162846 11.60776434 2.08976835
0.72658403 5.78837848 3.40192515
2.56127761 16.68627780 5.69692889
6.50380071 7.79189187 6.11779670
6.50652763 9.71520630 10.17579862
0.75587431 7.80249139 7.51935656
0.76179191 9.78037264 8.80701194
6.50628915 13.60799849 10.28559762
0.76237293 13.72135831 8.91812246
6.51365308 11.75184104 6.08838459
6.47520609 5.78719980 10.21663082
0.75880192 11.78302189 7.51343790
0.72818056 5.80908417 8.83046550
2.66931590 7.77732956 0.68259858
2.67440857 9.75009415 4.81281481
4.58534631 7.77817165 2.09094701
4.59185221 9.70315837 3.44594177
2.71794034 13.70392476 4.72151762
4.64137146 13.63666015 3.34385402
2.68596276 11.60683588 0.72040567
2.64325071 5.80135563 4.79071135
4.60187324 11.61963118 2.10867016
4.55919652 5.79158529 3.40137234
2.66977538 7.78678737 6.11613209
2.67832633 9.71790025 10.18166050
4.58642926 7.79696141 7.51564317
4.59203689 9.77193623 8.80319083
2.66616920 13.59420812 10.30514468
4.57015628 13.69161243 8.90913924
2.67854902 11.74872490 6.09638606
2.64336627 5.78643723 10.21766567
4.59869949 11.76058288 7.50665919
4.55900632 5.80581861 8.83016108
4.60602917 16.73263361 8.01551417
2.74502373 15.05553189 5.61401810
0.85603440 14.93007121 2.29235131
2.55864717 4.50428848 5.86512858
0.64067210 4.48087998 2.33993891
2.77774968 14.90823825 0.50469694
0.99517132 15.17926633 8.16604881
2.55723601 4.48193709 0.44569521
0.64297953 4.52337152 7.74287786
6.53528885 15.04871331 5.69874077
4.70592212 14.93588079 2.28875464
6.38913645 4.51168854 5.86826933
4.47459704 4.48430307 2.33913761
6.60442151 14.92569282 0.48310403
4.55386905 15.08245718 8.05996352
6.39000337 4.48308234 0.44508096
4.47355364 4.51775087 7.74511966
0.09241162 15.03260230 1.63896879
7.15006542 4.42543915 6.51952395
1.39990867 4.38949368 1.68917500
2.01060563 15.03454102 1.14873699
0.25743372 15.77479824 7.93203909
7.14859801 4.39206074 1.09689013
1.40529062 4.43188644 7.09400797
7.22594988 15.74224091 5.65014086
3.93397453 15.04042379 1.64319305
3.31877167 4.41725195 6.51692485
5.23313383 4.39283825 1.68744700
5.84136764 15.04323576 1.13725480
3.31640952 4.39141214 1.09670243
5.23531428 4.42954276 7.09502050
3.35699054 18.84731888 7.07618697
3.55629643 17.31162726 6.86279243
6.15191430 17.08770465 7.81489026
2.77468460 17.17096985 4.21605383
4.26208894 17.22567293 9.49014968
0.98923364 16.93235324 6.00047436
3.20048483 19.82261413 7.32471557
4.55509906 18.91645308 5.49459811
--------------------------------------------------------------------------------------------------------
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 810206. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9191. 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 2343
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2090534E+04 (-0.1161281E+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 = 22715.34918973
-Hartree energ DENC = -36892.48251773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69529985
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00350200
eigenvalues EBANDS = -542.11173969
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2090.53408303 eV
energy without entropy = 2090.53758504 energy(sigma->0) = 2090.53525037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2232311E+04 (-0.2141400E+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 = 22715.34918973
-Hartree energ DENC = -36892.48251773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69529985
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01301697
eigenvalues EBANDS = -2774.41303101
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.77672325 eV
energy without entropy = -141.76370628 energy(sigma->0) = -141.77238426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3245342E+03 (-0.3211158E+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 = 22715.34918973
-Hartree energ DENC = -36892.48251773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69529985
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02710233
eigenvalues EBANDS = -3098.93318018
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.31095777 eV
energy without entropy = -466.28385545 energy(sigma->0) = -466.30192366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1227602E+02 (-0.1222373E+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 = 22715.34918973
-Hartree energ DENC = -36892.48251773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69529985
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02936662
eigenvalues EBANDS = -3111.20693794
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.58697983 eV
energy without entropy = -478.55761321 energy(sigma->0) = -478.57719096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4453616E+00 (-0.4451313E+00)
number of electron 326.0000045 magnetization
augmentation part 12.2566996 magnetization
Broyden mixing:
rms(total) = 0.43201E+01 rms(broyden)= 0.43169E+01
rms(prec ) = 0.45146E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.34918973
-Hartree energ DENC = -36892.48251773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69529985
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02938977
eigenvalues EBANDS = -3111.65227636
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.03234140 eV
energy without entropy = -479.00295163 energy(sigma->0) = -479.02254481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.3178726E+02 (-0.1458712E+02)
number of electron 326.0000044 magnetization
augmentation part 8.4997734 magnetization
Broyden mixing:
rms(total) = 0.37601E+01 rms(broyden)= 0.37576E+01
rms(prec ) = 0.40292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6042
0.6042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.34918973
-Hartree energ DENC = -37289.36493855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.38480813
PAW double counting = 19989.55696088 -19320.80313195
entropy T*S EENTRO = -0.02995036
eigenvalues EBANDS = -2703.21989637
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.24508428 eV
energy without entropy = -447.21513393 energy(sigma->0) = -447.23510083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.7093720E+01 (-0.2896260E+02)
number of electron 326.0000050 magnetization
augmentation part 9.4254735 magnetization
Broyden mixing:
rms(total) = 0.20704E+01 rms(broyden)= 0.20674E+01
rms(prec ) = 0.21835E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7862
1.1619 0.4104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.34918973
-Hartree energ DENC = -37322.61232592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41512610
PAW double counting = 24209.13404399 -23539.12841868
entropy T*S EENTRO = -0.03213361
eigenvalues EBANDS = -2678.34615969
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.33880388 eV
energy without entropy = -454.30667027 energy(sigma->0) = -454.32809267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.6029292E+01 (-0.8400733E+00)
number of electron 326.0000052 magnetization
augmentation part 9.5015716 magnetization
Broyden mixing:
rms(total) = 0.12598E+01 rms(broyden)= 0.12594E+01
rms(prec ) = 0.13652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1627
0.4672 0.9573 2.0635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.34918973
-Hartree energ DENC = -37364.01101944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.69356332
PAW double counting = 29424.56088111 -28755.14568902
entropy T*S EENTRO = -0.00196195
eigenvalues EBANDS = -2634.63634959
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.30951163 eV
energy without entropy = -448.30754968 energy(sigma->0) = -448.30885765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2410678E+01 (-0.1790151E+01)
number of electron 326.0000054 magnetization
augmentation part 8.9443163 magnetization
Broyden mixing:
rms(total) = 0.99917E+00 rms(broyden)= 0.99369E+00
rms(prec ) = 0.10642E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9434
2.0471 0.9912 0.4392 0.2961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.34918973
-Hartree energ DENC = -37391.91929789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.79241223
PAW double counting = 35303.81840498 -34635.47478020
entropy T*S EENTRO = 0.01843696
eigenvalues EBANDS = -2609.36507378
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89883376 eV
energy without entropy = -445.91727072 energy(sigma->0) = -445.90497941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.8316456E+00 (-0.3388833E+00)
number of electron 326.0000054 magnetization
augmentation part 8.8987187 magnetization
Broyden mixing:
rms(total) = 0.10446E+01 rms(broyden)= 0.10440E+01
rms(prec ) = 0.11085E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8513
1.9917 0.9824 0.4582 0.4121 0.4121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.34918973
-Hartree energ DENC = -37392.31592249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.80658822
PAW double counting = 35397.02276872 -34728.48796885
entropy T*S EENTRO = 0.04990619
eigenvalues EBANDS = -2608.37362393
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06718820 eV
energy without entropy = -445.11709439 energy(sigma->0) = -445.08382360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.7138914E+00 (-0.1020145E+00)
number of electron 326.0000053 magnetization
augmentation part 9.1008599 magnetization
Broyden mixing:
rms(total) = 0.54082E+00 rms(broyden)= 0.53925E+00
rms(prec ) = 0.58107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8880
1.8233 0.8621 0.8621 0.8944 0.5133 0.3728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.34918973
-Hartree energ DENC = -37391.02855164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.47079325
PAW double counting = 34988.08246819 -34319.29353591
entropy T*S EENTRO = 0.00735720
eigenvalues EBANDS = -2608.82289187
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35329685 eV
energy without entropy = -444.36065405 energy(sigma->0) = -444.35574925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.3716619E+00 (-0.1027827E+01)
number of electron 326.0000046 magnetization
augmentation part 9.3298513 magnetization
Broyden mixing:
rms(total) = 0.68621E+00 rms(broyden)= 0.68008E+00
rms(prec ) = 0.75312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8448
1.9567 0.9077 0.9077 0.6883 0.6883 0.4687 0.2960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.34918973
-Hartree energ DENC = -37389.70215942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.32019002
PAW double counting = 34424.54767399 -33755.35519705
entropy T*S EENTRO = -0.05154313
eigenvalues EBANDS = -2610.71498711
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.72495877 eV
energy without entropy = -444.67341563 energy(sigma->0) = -444.70777772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.6491904E+00 (-0.1071334E+00)
number of electron 326.0000051 magnetization
augmentation part 9.1561201 magnetization
Broyden mixing:
rms(total) = 0.24871E+00 rms(broyden)= 0.24573E+00
rms(prec ) = 0.25673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8422
1.9532 0.9514 0.9514 0.9507 0.5740 0.5740 0.4540 0.3291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.34918973
-Hartree energ DENC = -37390.98770815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.79032512
PAW double counting = 34912.84299566 -34243.60192010
entropy T*S EENTRO = -0.07226107
eigenvalues EBANDS = -2609.27826377
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07576836 eV
energy without entropy = -444.00350729 energy(sigma->0) = -444.05168133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.5347677E-01 (-0.5855637E-01)
number of electron 326.0000051 magnetization
augmentation part 9.3160121 magnetization
Broyden mixing:
rms(total) = 0.28170E+00 rms(broyden)= 0.28078E+00
rms(prec ) = 0.33314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8732
2.1420 1.1574 1.1574 0.7799 0.7799 0.5373 0.5373 0.4452 0.3223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.34918973
-Hartree energ DENC = -37391.75492600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92891302
PAW double counting = 34932.79270090 -34263.49261113
entropy T*S EENTRO = -0.05832764
eigenvalues EBANDS = -2608.77605822
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12924513 eV
energy without entropy = -444.07091749 energy(sigma->0) = -444.10980258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.8819438E-01 (-0.2523869E+00)
number of electron 326.0000042 magnetization
augmentation part 8.9642089 magnetization
Broyden mixing:
rms(total) = 0.56455E+00 rms(broyden)= 0.56190E+00
rms(prec ) = 0.61179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8562
1.8915 1.8915 0.8238 0.8238 0.8983 0.6382 0.6382 0.4407 0.3290 0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.34918973
-Hartree energ DENC = -37389.04281619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31678221
PAW double counting = 35072.80593133 -34403.49649632
entropy T*S EENTRO = -0.10759875
eigenvalues EBANDS = -2611.92430571
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21743951 eV
energy without entropy = -444.10984076 energy(sigma->0) = -444.18157326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1574873E+00 (-0.7968444E-01)
number of electron 326.0000052 magnetization
augmentation part 9.1753133 magnetization
Broyden mixing:
rms(total) = 0.17910E+00 rms(broyden)= 0.17032E+00
rms(prec ) = 0.18596E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8816
2.3264 1.9273 1.0645 0.7880 0.7880 0.7479 0.5337 0.5337 0.4646 0.2994
0.2243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.34918973
-Hartree energ DENC = -37388.16755053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16958910
PAW double counting = 34937.00476866 -34267.57970363
entropy T*S EENTRO = -0.04255848
eigenvalues EBANDS = -2612.67556125
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05995219 eV
energy without entropy = -444.01739371 energy(sigma->0) = -444.04576603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.3367207E-01 (-0.2253812E-01)
number of electron 326.0000048 magnetization
augmentation part 9.2178032 magnetization
Broyden mixing:
rms(total) = 0.20217E+00 rms(broyden)= 0.20030E+00
rms(prec ) = 0.21451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8713
2.4685 1.4399 1.4399 0.8039 0.8039 0.7546 0.7546 0.5213 0.5213 0.4371
0.2995 0.2108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.34918973
-Hartree energ DENC = -37387.99704325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26014010
PAW double counting = 34934.28842869 -34264.80491726
entropy T*S EENTRO = -0.08594701
eigenvalues EBANDS = -2612.98534948
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09362426 eV
energy without entropy = -444.00767726 energy(sigma->0) = -444.06497526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1046150E-01 (-0.1958752E-01)
number of electron 326.0000049 magnetization
augmentation part 9.1324217 magnetization
Broyden mixing:
rms(total) = 0.14372E+00 rms(broyden)= 0.14266E+00
rms(prec ) = 0.15910E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9292
2.5553 1.9154 1.9154 0.7899 0.7899 0.8431 0.8431 0.5439 0.5439 0.4655
0.3663 0.2885 0.2192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.34918973
-Hartree energ DENC = -37388.30082017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38019039
PAW double counting = 35029.76571233 -34360.31690575
entropy T*S EENTRO = -0.06839005
eigenvalues EBANDS = -2612.77401346
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08316276 eV
energy without entropy = -444.01477271 energy(sigma->0) = -444.06036608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.5289432E-02 (-0.2799133E-02)
number of electron 326.0000050 magnetization
augmentation part 9.1610212 magnetization
Broyden mixing:
rms(total) = 0.70806E-01 rms(broyden)= 0.70173E-01
rms(prec ) = 0.77640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9225
2.5605 1.8080 1.8080 1.0793 0.8044 0.8044 0.8387 0.5864 0.5864 0.5825
0.5362 0.4092 0.2931 0.2175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.34918973
-Hartree energ DENC = -37388.91763832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42977178
PAW double counting = 35059.57976888 -34390.14761240
entropy T*S EENTRO = -0.06321249
eigenvalues EBANDS = -2612.20059358
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08845219 eV
energy without entropy = -444.02523971 energy(sigma->0) = -444.06738137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.4113036E-02 (-0.1091147E-02)
number of electron 326.0000050 magnetization
augmentation part 9.1916510 magnetization
Broyden mixing:
rms(total) = 0.12615E-01 rms(broyden)= 0.11669E-01
rms(prec ) = 0.15182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9609
2.5788 2.0104 2.0104 1.0414 1.0414 0.8256 0.8256 0.7660 0.7660 0.5787
0.5787 0.4815 0.3992 0.2926 0.2177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.34918973
-Hartree energ DENC = -37388.15932519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39585943
PAW double counting = 35001.99096863 -34332.53628647
entropy T*S EENTRO = -0.06806629
eigenvalues EBANDS = -2612.94677928
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09256523 eV
energy without entropy = -444.02449894 energy(sigma->0) = -444.06987647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4486209E-02 (-0.5485451E-03)
number of electron 326.0000050 magnetization
augmentation part 9.1805525 magnetization
Broyden mixing:
rms(total) = 0.39732E-01 rms(broyden)= 0.39578E-01
rms(prec ) = 0.43823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0173
3.1419 2.2553 2.2553 1.0703 1.0703 0.8086 0.8086 0.8546 0.8546 0.5768
0.5768 0.5702 0.5156 0.4067 0.2929 0.2177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.34918973
-Hartree energ DENC = -37387.65227353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40043455
PAW double counting = 35004.77133609 -34335.32425281
entropy T*S EENTRO = -0.06322781
eigenvalues EBANDS = -2613.46013187
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09705144 eV
energy without entropy = -444.03382363 energy(sigma->0) = -444.07597550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2125678E-02 (-0.3707125E-03)
number of electron 326.0000050 magnetization
augmentation part 9.1952124 magnetization
Broyden mixing:
rms(total) = 0.18067E-01 rms(broyden)= 0.17933E-01
rms(prec ) = 0.19585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0225
3.1761 2.2144 2.2144 1.1357 1.0665 1.0665 0.8124 0.8124 0.8441 0.8441
0.5793 0.5793 0.6201 0.5016 0.4054 0.2929 0.2177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.34918973
-Hartree energ DENC = -37387.55343959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42418873
PAW double counting = 35008.12554051 -34338.68465664
entropy T*S EENTRO = -0.06532145
eigenvalues EBANDS = -2613.57655262
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09917712 eV
energy without entropy = -444.03385567 energy(sigma->0) = -444.07740330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1409391E-02 (-0.7951679E-04)
number of electron 326.0000050 magnetization
augmentation part 9.2007237 magnetization
Broyden mixing:
rms(total) = 0.19451E-01 rms(broyden)= 0.19349E-01
rms(prec ) = 0.22347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0599
3.5224 2.5535 1.7308 1.7308 1.0574 1.0574 0.8115 0.8115 1.0071 0.7881
0.7881 0.5795 0.5795 0.6442 0.5009 0.4053 0.2929 0.2177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.34918973
-Hartree energ DENC = -37387.27142240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41528588
PAW double counting = 35003.62277129 -34334.17666231
entropy T*S EENTRO = -0.06723441
eigenvalues EBANDS = -2613.85438850
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10058651 eV
energy without entropy = -444.03335210 energy(sigma->0) = -444.07817504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2203316E-02 (-0.5660617E-04)
number of electron 326.0000050 magnetization
augmentation part 9.2000168 magnetization
Broyden mixing:
rms(total) = 0.24357E-01 rms(broyden)= 0.24230E-01
rms(prec ) = 0.26882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1300
4.4325 2.6856 2.0015 2.0015 1.0837 1.0837 0.8121 0.8121 0.8542 0.8542
0.8719 0.7909 0.5790 0.5790 0.6094 0.5023 0.4054 0.2929 0.2177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.34918973
-Hartree energ DENC = -37386.73579640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40870650
PAW double counting = 35003.47836454 -34334.03031234
entropy T*S EENTRO = -0.06967006
eigenvalues EBANDS = -2614.38514601
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10278983 eV
energy without entropy = -444.03311977 energy(sigma->0) = -444.07956647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.4496014E-03 (-0.6780742E-04)
number of electron 326.0000050 magnetization
augmentation part 9.1935445 magnetization
Broyden mixing:
rms(total) = 0.65118E-02 rms(broyden)= 0.63774E-02
rms(prec ) = 0.69081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1684
5.0608 2.6960 2.0429 2.0429 1.1856 1.1856 0.8123 0.8123 1.0752 0.8534
0.8534 0.7823 0.7823 0.5791 0.5791 0.6068 0.5028 0.4054 0.2929 0.2177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.34918973
-Hartree energ DENC = -37386.45826705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40911289
PAW double counting = 35008.62271171 -34339.17701738
entropy T*S EENTRO = -0.06791341
eigenvalues EBANDS = -2614.66293012
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10323943 eV
energy without entropy = -444.03532601 energy(sigma->0) = -444.08060162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.5711391E-03 (-0.3394027E-04)
number of electron 326.0000050 magnetization
augmentation part 9.1890378 magnetization
Broyden mixing:
rms(total) = 0.66218E-02 rms(broyden)= 0.65152E-02
rms(prec ) = 0.74681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1727
5.2837 2.7258 2.0846 1.9115 1.2601 1.2601 1.1643 0.8128 0.8128 0.9080
0.9080 0.7990 0.7990 0.5789 0.5789 0.7100 0.6110 0.5025 0.4054 0.2929
0.2177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.34918973
-Hartree energ DENC = -37386.33625111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40954924
PAW double counting = 35011.88858997 -34342.44509873
entropy T*S EENTRO = -0.06696606
eigenvalues EBANDS = -2614.78469781
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10381057 eV
energy without entropy = -444.03684450 energy(sigma->0) = -444.08148855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1662642E-03 (-0.3218567E-05)
number of electron 326.0000050 magnetization
augmentation part 9.1895487 magnetization
Broyden mixing:
rms(total) = 0.58700E-02 rms(broyden)= 0.58628E-02
rms(prec ) = 0.65464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2447
5.9662 3.0133 2.4072 1.5146 1.5146 1.4027 1.4027 1.0296 1.0296 0.8134
0.8134 0.8671 0.8671 0.7787 0.7787 0.5790 0.5790 0.6073 0.5026 0.4054
0.2929 0.2177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.34918973
-Hartree energ DENC = -37386.28622002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40790811
PAW double counting = 35010.59469317 -34341.15024204
entropy T*S EENTRO = -0.06736274
eigenvalues EBANDS = -2614.83381724
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10397683 eV
energy without entropy = -444.03661409 energy(sigma->0) = -444.08152258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.1946273E-03 (-0.3777797E-05)
number of electron 326.0000050 magnetization
augmentation part 9.1906977 magnetization
Broyden mixing:
rms(total) = 0.40587E-02 rms(broyden)= 0.40571E-02
rms(prec ) = 0.44762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3066
6.9946 3.0658 2.5206 1.8511 1.8511 1.2829 1.2829 1.0220 1.0220 0.8134
0.8134 0.9699 0.9699 0.8064 0.8064 0.7930 0.5790 0.5790 0.6101 0.5025
0.4054 0.2929 0.2177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.34918973
-Hartree energ DENC = -37386.20676656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40607672
PAW double counting = 35009.03675762 -34339.59124187
entropy T*S EENTRO = -0.06739353
eigenvalues EBANDS = -2614.91266777
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10417146 eV
energy without entropy = -444.03677793 energy(sigma->0) = -444.08170695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.5412832E-04 (-0.4009080E-05)
number of electron 326.0000050 magnetization
augmentation part 9.1923856 magnetization
Broyden mixing:
rms(total) = 0.22719E-02 rms(broyden)= 0.22495E-02
rms(prec ) = 0.24369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2960
7.1154 3.1409 2.5369 1.9104 1.9104 1.2582 1.2582 1.0495 1.0495 0.8135
0.8135 0.9822 0.8932 0.8932 0.7836 0.7836 0.5790 0.5790 0.7237 0.6113
0.5025 0.4054 0.2929 0.2177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.34918973
-Hartree energ DENC = -37386.22062473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40674635
PAW double counting = 35008.35271937 -34338.90755723
entropy T*S EENTRO = -0.06756959
eigenvalues EBANDS = -2614.89900369
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10422559 eV
energy without entropy = -444.03665599 energy(sigma->0) = -444.08170239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.2346831E-04 (-0.5076597E-06)
number of electron 326.0000050 magnetization
augmentation part 9.1925834 magnetization
Broyden mixing:
rms(total) = 0.10821E-02 rms(broyden)= 0.10503E-02
rms(prec ) = 0.11974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3002
7.1572 3.1879 2.5194 1.9714 1.9714 1.1573 1.1573 1.2571 1.2571 0.8133
0.8133 0.9037 0.9037 0.8764 0.8764 0.8543 0.8207 0.8207 0.5790 0.5790
0.6104 0.5025 0.4054 0.2929 0.2177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.34918973
-Hartree energ DENC = -37386.21193804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40658881
PAW double counting = 35008.67401345 -34339.22895676
entropy T*S EENTRO = -0.06728410
eigenvalues EBANDS = -2614.90773636
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10424905 eV
energy without entropy = -444.03696495 energy(sigma->0) = -444.08182102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2061678E-04 (-0.4894905E-06)
number of electron 326.0000050 magnetization
augmentation part 9.1922273 magnetization
Broyden mixing:
rms(total) = 0.10193E-02 rms(broyden)= 0.10068E-02
rms(prec ) = 0.10573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3319
7.3124 3.1073 2.7009 2.0922 2.0922 1.4999 1.4999 1.0573 1.0573 0.8133
0.8133 1.0737 1.0737 1.0723 0.9181 0.9181 0.5790 0.5790 0.7887 0.7887
0.7618 0.6104 0.5025 0.4054 0.2929 0.2177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.34918973
-Hartree energ DENC = -37386.20691601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40678559
PAW double counting = 35009.00790670 -34339.56314444
entropy T*S EENTRO = -0.06715528
eigenvalues EBANDS = -2614.91281017
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10426967 eV
energy without entropy = -444.03711439 energy(sigma->0) = -444.08188458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2085484E-04 (-0.2789223E-06)
number of electron 326.0000050 magnetization
augmentation part 9.1923061 magnetization
Broyden mixing:
rms(total) = 0.59874E-03 rms(broyden)= 0.58311E-03
rms(prec ) = 0.65983E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3665
7.4816 3.8555 2.5579 2.5579 1.7511 1.7511 1.4343 1.4343 1.1312 1.1312
0.8133 0.8133 0.9959 0.9959 0.8922 0.8922 0.5790 0.5790 0.7978 0.7978
0.8126 0.8126 0.6102 0.5025 0.4054 0.2929 0.2177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.34918973
-Hartree energ DENC = -37386.19750169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40678306
PAW double counting = 35008.71964684 -34339.27486160
entropy T*S EENTRO = -0.06736539
eigenvalues EBANDS = -2614.92205569
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10429053 eV
energy without entropy = -444.03692514 energy(sigma->0) = -444.08183540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1124947E-04 (-0.1752377E-06)
number of electron 326.0000050 magnetization
augmentation part 9.1921281 magnetization
Broyden mixing:
rms(total) = 0.17113E-03 rms(broyden)= 0.16732E-03
rms(prec ) = 0.18188E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3611
7.5327 3.9546 2.7820 2.5552 1.8286 1.8286 1.3917 1.3917 1.1652 1.1652
0.8133 0.8133 0.9993 0.9993 0.9062 0.9062 0.5790 0.5790 0.8161 0.8161
0.7754 0.7411 0.7411 0.6103 0.5025 0.4054 0.2929 0.2177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.34918973
-Hartree energ DENC = -37386.17789206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40660456
PAW double counting = 35008.79570440 -34339.35086816
entropy T*S EENTRO = -0.06730296
eigenvalues EBANDS = -2614.94161149
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10430178 eV
energy without entropy = -444.03699881 energy(sigma->0) = -444.08186745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3189562E-05 (-0.3708491E-07)
number of electron 326.0000050 magnetization
augmentation part 9.1921281 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.34918973
-Hartree energ DENC = -37386.17259648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40667220
PAW double counting = 35008.90706769 -34339.46223793
entropy T*S EENTRO = -0.06727799
eigenvalues EBANDS = -2614.94699639
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10430496 eV
energy without entropy = -444.03702697 energy(sigma->0) = -444.08187897
--------------------------------------------------------------------------------------------------------
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 -89.9333 2 -89.9672 3 -89.9332 4 -89.9344 5 -90.0891
6 -90.1059 7 -89.8183 8 -90.2746 9 -89.8111 10 -90.2669
11 -90.2876 12 -89.9095 13 -89.9368 14 -89.9193 15 -89.9940
16 -90.0954 17 -90.0790 18 -89.9220 19 -90.2630 20 -89.9413
21 -90.2752 22 -89.9326 23 -89.9817 24 -89.9345 25 -89.9344
26 -90.1513 27 -90.0916 28 -89.7823 29 -90.2785 30 -89.8081
31 -90.2672 32 -89.9149 33 -89.9387 34 -89.9155 35 -89.9856
36 -90.0295 37 -90.1423 38 -89.9416 39 -90.2637 40 -89.9466
41 -90.2739 42 -90.2475 43 -76.6226 44 -76.8669 45 -77.0457
46 -77.0464 47 -76.7886 48 -76.5747 49 -77.0467 50 -77.0496
51 -76.5539 52 -76.8279 53 -77.0397 54 -77.0444 55 -76.8449
56 -76.5862 57 -77.0455 58 -77.0428 59 -40.0625 60 -40.3480
61 -40.3793 62 -39.9988 63 -40.4145 64 -40.3752 65 -40.3538
66 -40.3475 67 -39.9799 68 -40.3553 69 -40.3754 70 -40.0013
71 -40.3786 72 -40.3474 73 -37.1157 74 -68.1803 75 -80.6687
76 -80.3897 77 -80.3722 78 -80.9684 79 -77.7170 80 -77.6759
E-fermi : -0.9860 XC(G=0): -5.5479 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2238 2.00000
2 -25.0097 2.00000
3 -24.5474 2.00000
4 -24.4137 2.00000
5 -21.7879 2.00000
6 -21.7877 2.00000
7 -21.7438 2.00000
8 -21.6491 2.00000
9 -21.2552 2.00000
10 -21.2549 2.00000
11 -21.2527 2.00000
12 -21.2517 2.00000
13 -21.0786 2.00000
14 -21.0467 2.00000
15 -20.8815 2.00000
16 -20.8158 2.00000
17 -20.7981 2.00000
18 -20.7554 2.00000
19 -20.7348 2.00000
20 -20.6059 2.00000
21 -20.4952 2.00000
22 -20.3592 2.00000
23 -15.4092 2.00000
24 -12.4427 2.00000
25 -11.7532 2.00000
26 -11.4447 2.00000
27 -11.3656 2.00000
28 -11.0069 2.00000
29 -10.9935 2.00000
30 -10.8102 2.00000
31 -10.6845 2.00000
32 -10.5058 2.00000
33 -10.4804 2.00000
34 -10.3787 2.00000
35 -10.3694 2.00000
36 -10.2703 2.00000
37 -10.2222 2.00000
38 -10.1484 2.00000
39 -10.1250 2.00000
40 -10.1100 2.00000
41 -9.7823 2.00000
42 -9.7265 2.00000
43 -9.7165 2.00000
44 -9.6914 2.00000
45 -9.5634 2.00000
46 -9.3934 2.00000
47 -9.3330 2.00000
48 -9.2377 2.00000
49 -9.1552 2.00000
50 -8.9301 2.00000
51 -8.9092 2.00000
52 -8.7676 2.00000
53 -8.7368 2.00000
54 -8.5338 2.00000
55 -8.3735 2.00000
56 -8.1826 2.00000
57 -8.0783 2.00000
58 -7.9807 2.00000
59 -7.8781 2.00000
60 -7.8639 2.00000
61 -7.7504 2.00000
62 -7.7129 2.00000
63 -7.6401 2.00000
64 -7.5348 2.00000
65 -7.2096 2.00000
66 -7.1191 2.00000
67 -7.0580 2.00000
68 -7.0105 2.00000
69 -6.9679 2.00000
70 -6.9387 2.00000
71 -6.9102 2.00000
72 -6.8445 2.00000
73 -6.8288 2.00000
74 -6.7271 2.00000
75 -6.6759 2.00000
76 -6.6007 2.00000
77 -6.4630 2.00000
78 -6.3647 2.00000
79 -6.3139 2.00000
80 -6.1122 2.00000
81 -5.9633 2.00000
82 -5.9082 2.00000
83 -5.8305 2.00000
84 -5.7900 2.00000
85 -5.7656 2.00000
86 -5.7351 2.00000
87 -5.6788 2.00000
88 -5.6464 2.00000
89 -5.5999 2.00000
90 -5.5040 2.00000
91 -5.4037 2.00000
92 -5.3470 2.00000
93 -5.2270 2.00000
94 -5.1572 2.00000
95 -5.1114 2.00000
96 -5.0722 2.00000
97 -5.0702 2.00000
98 -5.0151 2.00000
99 -4.9391 2.00000
100 -4.8854 2.00000
101 -4.8261 2.00000
102 -4.8031 2.00000
103 -4.7718 2.00000
104 -4.7507 2.00000
105 -4.7112 2.00000
106 -4.7016 2.00000
107 -4.6741 2.00000
108 -4.6246 2.00000
109 -4.5881 2.00000
110 -4.5458 2.00000
111 -4.5278 2.00000
112 -4.4856 2.00000
113 -4.4557 2.00000
114 -4.4469 2.00000
115 -4.4075 2.00000
116 -4.2829 2.00000
117 -4.2626 2.00000
118 -4.1946 2.00000
119 -4.1901 2.00000
120 -4.1275 2.00000
121 -4.1102 2.00000
122 -4.0639 2.00000
123 -3.8287 2.00000
124 -3.8123 2.00000
125 -3.7859 2.00000
126 -3.7757 2.00000
127 -3.6591 2.00000
128 -3.6065 2.00000
129 -3.5693 2.00000
130 -3.5590 2.00000
131 -3.5265 2.00000
132 -3.5169 2.00000
133 -3.2800 2.00000
134 -3.2343 2.00000
135 -2.9309 2.00000
136 -2.7206 2.00000
137 -2.7012 2.00000
138 -2.6267 2.00000
139 -2.5361 2.00000
140 -2.4197 2.00000
141 -2.4041 2.00000
142 -2.3922 2.00000
143 -2.3722 2.00000
144 -2.3251 2.00000
145 -2.3166 2.00000
146 -2.3011 2.00000
147 -2.2823 2.00000
148 -2.2555 2.00000
149 -2.2081 2.00000
150 -2.1708 2.00000
151 -2.0434 2.00000
152 -2.0282 2.00000
153 -1.9669 2.00000
154 -1.9190 2.00000
155 -1.8770 2.00000
156 -1.8180 2.00000
157 -1.7131 2.00000
158 -1.5259 2.00091
159 -1.3985 2.01300
160 -1.2608 2.06536
161 -1.0935 1.77995
162 -1.0493 1.50692
163 -0.9781 0.93347
164 -0.7262 -0.06938
165 0.2249 -0.00000
166 0.5462 -0.00000
167 0.5523 -0.00000
168 0.6185 -0.00000
169 0.6224 -0.00000
170 0.6280 -0.00000
171 0.8082 -0.00000
172 0.8318 -0.00000
173 0.8756 -0.00000
174 0.9121 -0.00000
175 0.9736 -0.00000
176 1.1137 -0.00000
177 1.1318 -0.00000
178 1.2855 -0.00000
179 1.4831 -0.00000
180 1.5082 -0.00000
181 1.6187 -0.00000
182 1.6272 -0.00000
183 1.9840 -0.00000
184 1.9905 -0.00000
185 2.0526 -0.00000
186 2.1337 -0.00000
187 2.1712 -0.00000
188 2.1943 -0.00000
189 2.3178 -0.00000
190 2.3592 -0.00000
191 2.3777 -0.00000
192 2.3992 -0.00000
193 2.4380 -0.00000
194 2.4698 -0.00000
195 2.5021 -0.00000
196 2.7190 -0.00000
197 2.7238 -0.00000
198 2.7803 -0.00000
199 2.9053 -0.00000
200 3.0591 -0.00000
201 3.0838 -0.00000
202 3.0928 -0.00000
203 3.1042 -0.00000
204 3.1177 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2227 2.00000
2 -25.0096 2.00000
3 -24.5467 2.00000
4 -24.4132 2.00000
5 -21.7873 2.00000
6 -21.6311 2.00000
7 -21.6280 2.00000
8 -21.5972 2.00000
9 -21.5947 2.00000
10 -21.4897 2.00000
11 -21.4619 2.00000
12 -20.9370 2.00000
13 -20.9338 2.00000
14 -20.8979 2.00000
15 -20.8941 2.00000
16 -20.8740 2.00000
17 -20.8112 2.00000
18 -20.7353 2.00000
19 -20.6723 2.00000
20 -20.6554 2.00000
21 -20.5869 2.00000
22 -20.3584 2.00000
23 -15.4084 2.00000
24 -11.9146 2.00000
25 -11.9074 2.00000
26 -11.2723 2.00000
27 -11.2674 2.00000
28 -11.0504 2.00000
29 -11.0219 2.00000
30 -10.9047 2.00000
31 -10.8968 2.00000
32 -10.7972 2.00000
33 -10.6951 2.00000
34 -10.6051 2.00000
35 -10.5882 2.00000
36 -10.4220 2.00000
37 -10.3715 2.00000
38 -10.3648 2.00000
39 -10.3191 2.00000
40 -9.7907 2.00000
41 -9.7734 2.00000
42 -9.7513 2.00000
43 -9.6459 2.00000
44 -9.6292 2.00000
45 -9.4849 2.00000
46 -9.4708 2.00000
47 -9.4673 2.00000
48 -9.4118 2.00000
49 -9.3472 2.00000
50 -8.7493 2.00000
51 -8.7444 2.00000
52 -8.6865 2.00000
53 -8.5390 2.00000
54 -8.5283 2.00000
55 -8.4413 2.00000
56 -8.3332 2.00000
57 -8.1127 2.00000
58 -7.9065 2.00000
59 -7.8128 2.00000
60 -7.6219 2.00000
61 -7.6139 2.00000
62 -7.5410 2.00000
63 -7.5186 2.00000
64 -7.4027 2.00000
65 -7.2869 2.00000
66 -7.0498 2.00000
67 -6.9567 2.00000
68 -6.8935 2.00000
69 -6.8262 2.00000
70 -6.7577 2.00000
71 -6.7346 2.00000
72 -6.6776 2.00000
73 -6.5749 2.00000
74 -6.4384 2.00000
75 -6.1910 2.00000
76 -6.0992 2.00000
77 -6.0479 2.00000
78 -6.0424 2.00000
79 -5.9995 2.00000
80 -5.9267 2.00000
81 -5.8676 2.00000
82 -5.8615 2.00000
83 -5.7365 2.00000
84 -5.7037 2.00000
85 -5.6687 2.00000
86 -5.5862 2.00000
87 -5.5468 2.00000
88 -5.5265 2.00000
89 -5.4853 2.00000
90 -5.4488 2.00000
91 -5.4407 2.00000
92 -5.3916 2.00000
93 -5.3282 2.00000
94 -5.2696 2.00000
95 -5.2470 2.00000
96 -5.1837 2.00000
97 -5.0813 2.00000
98 -5.0646 2.00000
99 -5.0202 2.00000
100 -5.0059 2.00000
101 -4.9645 2.00000
102 -4.9524 2.00000
103 -4.9281 2.00000
104 -4.7898 2.00000
105 -4.7707 2.00000
106 -4.7403 2.00000
107 -4.7305 2.00000
108 -4.7017 2.00000
109 -4.6090 2.00000
110 -4.5965 2.00000
111 -4.5760 2.00000
112 -4.5135 2.00000
113 -4.4895 2.00000
114 -4.4045 2.00000
115 -4.3747 2.00000
116 -4.3020 2.00000
117 -4.2928 2.00000
118 -4.2624 2.00000
119 -4.2429 2.00000
120 -4.1337 2.00000
121 -4.1257 2.00000
122 -4.0518 2.00000
123 -4.0098 2.00000
124 -3.9718 2.00000
125 -3.9117 2.00000
126 -3.9061 2.00000
127 -3.8775 2.00000
128 -3.7567 2.00000
129 -3.7149 2.00000
130 -3.5285 2.00000
131 -3.5050 2.00000
132 -3.4324 2.00000
133 -3.4118 2.00000
134 -3.3378 2.00000
135 -3.3322 2.00000
136 -3.1716 2.00000
137 -3.1683 2.00000
138 -3.1549 2.00000
139 -3.0996 2.00000
140 -2.9830 2.00000
141 -2.9601 2.00000
142 -2.8967 2.00000
143 -2.7626 2.00000
144 -2.6830 2.00000
145 -2.4155 2.00000
146 -2.4125 2.00000
147 -2.3125 2.00000
148 -2.2955 2.00000
149 -2.2761 2.00000
150 -2.2369 2.00000
151 -2.2274 2.00000
152 -2.1331 2.00000
153 -2.1219 2.00000
154 -2.0373 2.00000
155 -1.9895 2.00000
156 -1.9604 2.00000
157 -1.9294 2.00000
158 -1.9136 2.00000
159 -1.9027 2.00000
160 -1.7758 2.00000
161 -1.7458 2.00000
162 -1.3962 2.01352
163 -1.0896 1.75990
164 -0.9877 1.01491
165 0.2942 -0.00000
166 0.3073 -0.00000
167 0.7644 -0.00000
168 0.7687 -0.00000
169 1.4462 -0.00000
170 1.4800 -0.00000
171 1.5402 -0.00000
172 1.5470 -0.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Total -4.1705888 -18.4147643 -16.9752648 -0.7962409 0.7379753 -0.5601663
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VOLUME and BASIS-vectors are now :
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0.373E+02 -.824E+02 0.300E+02 -.424E+02 0.833E+02 -.344E+02 0.512E+01 -.959E+00 0.440E+01 -.122E-03 0.334E-03 -.107E-03
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0.347E+02 -.855E+02 -.331E+02 -.397E+02 0.865E+02 0.375E+02 0.504E+01 -.104E+01 -.444E+01 -.125E-03 0.314E-03 0.604E-04
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0.571E+01 -.610E+02 -.227E+01 -.499E+01 0.571E+02 0.105E+01 -.907E+00 0.528E+01 0.148E+01 0.409E-03 -.141E-02 -.497E-03
0.172E+02 -.489E+03 -.288E+02 -.191E+02 0.500E+03 0.306E+02 0.210E+01 -.102E+02 -.185E+01 0.121E-02 0.104E-02 -.125E-02
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-.274E+01 -.757E+03 0.352E+03 0.109E+02 0.774E+03 -.399E+03 -.824E+01 -.174E+02 0.459E+02 0.133E-02 0.236E-02 0.440E-02
0.479E+02 -.782E+03 -.336E+03 -.588E+02 0.798E+03 0.380E+03 0.108E+02 -.164E+02 -.440E+02 -.947E-03 0.126E-02 -.432E-02
0.195E+03 -.744E+03 0.384E+02 -.234E+03 0.756E+03 -.293E+02 0.397E+02 -.117E+02 -.921E+01 0.275E-02 0.240E-02 0.169E-02
0.858E+02 -.852E+03 -.123E+03 -.913E+02 0.893E+03 0.131E+03 0.533E+01 -.413E+02 -.864E+01 0.108E-02 -.390E-02 -.154E-02
-.156E+03 -.812E+03 0.214E+03 0.159E+03 0.816E+03 -.216E+03 -.226E+01 -.488E+01 0.258E+01 -.164E-02 -.418E-02 0.332E-02
-----------------------------------------------------------------------------------------------
-.704E+02 0.517E+02 0.205E+02 -.142E-12 0.159E-11 -.853E-13 0.704E+02 -.518E+02 -.205E+02 0.476E-03 0.280E-01 -.934E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50073 7.77831 0.68214 0.000914 -0.006587 0.001915
6.50353 9.75372 4.81765 0.015366 -0.005045 0.015806
0.75305 7.77505 2.09147 0.000890 0.003565 0.002979
0.75438 9.70339 3.44527 0.007355 0.001892 -0.007731
6.55544 13.70876 4.73387 0.030872 0.043004 0.022612
0.79581 13.61188 3.33125 0.018800 -0.004163 0.010139
6.50496 11.60713 0.70865 0.026349 0.066755 -0.055893
6.47482 5.80741 4.79229 0.001338 -0.002731 -0.002975
0.76163 11.60776 2.08977 0.013327 0.014541 0.028683
0.72658 5.78838 3.40193 0.002054 0.000707 0.001108
2.56128 16.68628 5.69693 0.149097 -0.111576 0.030443
6.50380 7.79189 6.11780 -0.000949 0.005267 -0.003681
6.50653 9.71521 10.17580 -0.001848 -0.010469 0.006962
0.75587 7.80249 7.51936 0.004313 0.015710 -0.001523
0.76179 9.78037 8.80701 0.004478 0.052357 -0.035087
6.50629 13.60800 10.28560 -0.009757 0.016578 -0.027988
0.76237 13.72136 8.91812 0.082530 0.120574 -0.038882
6.51365 11.75184 6.08838 0.005181 -0.003723 0.060443
6.47521 5.78720 10.21663 -0.003352 -0.002944 0.000264
0.75880 11.78302 7.51344 0.011971 -0.043462 -0.024108
0.72818 5.80908 8.83047 0.000455 -0.002773 0.007205
2.66932 7.77733 0.68260 -0.000220 0.000645 0.003014
2.67441 9.75009 4.81281 -0.015990 0.043820 0.034828
4.58535 7.77817 2.09095 -0.002526 -0.015393 -0.002420
4.59185 9.70316 3.44594 -0.013611 0.011847 -0.011758
2.71794 13.70392 4.72152 -0.037490 -0.434553 -0.255595
4.64137 13.63666 3.34385 -0.019669 -0.031110 0.004334
2.68596 11.60684 0.72041 -0.013061 -0.003650 -0.015142
2.64325 5.80136 4.79071 0.001278 0.003457 -0.006185
4.60187 11.61963 2.10867 -0.004077 0.021578 -0.003464
4.55920 5.79159 3.40137 0.001931 -0.005197 0.005573
2.66978 7.78679 6.11613 0.004128 0.028129 -0.010080
2.67833 9.71790 10.18166 -0.001765 -0.011195 -0.001739
4.58643 7.79696 7.51564 -0.000611 0.010004 0.005811
4.59204 9.77194 8.80319 -0.007941 0.001425 -0.005082
2.66617 13.59421 10.30514 0.093765 -0.013077 0.032249
4.57016 13.69161 8.90914 0.012366 -0.127370 0.114477
2.67855 11.74872 6.09639 -0.008940 0.050434 0.009438
2.64337 5.78644 10.21767 0.003529 -0.002742 -0.004143
4.59870 11.76058 7.50666 -0.027886 0.017956 -0.021640
4.55901 5.80582 8.83016 0.002042 -0.001113 0.001839
4.60603 16.73263 8.01551 0.110067 -0.236692 0.013256
2.74502 15.05553 5.61402 -0.198585 -0.152833 0.269966
0.85603 14.93007 2.29235 -0.014206 0.009368 -0.001180
2.55865 4.50429 5.86513 0.002104 0.004583 0.000650
0.64067 4.48088 2.33994 0.001907 -0.001599 0.001652
2.77775 14.90824 0.50470 -0.023890 -0.003743 0.016712
0.99517 15.17927 8.16605 -0.105667 -0.264176 0.087724
2.55724 4.48194 0.44570 0.002384 -0.001418 -0.000033
0.64298 4.52337 7.74288 0.002658 -0.004141 0.000073
6.53529 15.04871 5.69874 -0.022670 -0.154718 0.006166
4.70592 14.93588 2.28875 0.011050 0.024240 -0.039039
6.38914 4.51169 5.86827 0.001025 0.000058 -0.000516
4.47460 4.48430 2.33914 0.001573 -0.001285 0.001451
6.60442 14.92569 0.48310 -0.016165 0.036662 0.037209
4.55387 15.08246 8.05996 0.026852 -0.032688 -0.040441
6.39000 4.48308 0.44508 0.001094 -0.002635 -0.001333
4.47355 4.51775 7.74512 0.002681 -0.001014 0.001073
0.09241 15.03260 1.63897 -0.008595 -0.004146 0.003248
7.15007 4.42544 6.51952 0.001383 -0.004766 -0.000458
1.39991 4.38949 1.68917 0.000149 -0.004720 -0.000244
2.01061 15.03454 1.14874 0.008782 0.024690 0.010432
0.25743 15.77480 7.93204 -0.089319 0.065850 0.041736
7.14860 4.39206 1.09689 0.000901 -0.004428 -0.000564
1.40529 4.43189 7.09401 0.001555 -0.007343 -0.001733
7.22595 15.74224 5.65014 -0.008028 0.129007 -0.058617
3.93397 15.04042 1.64319 -0.001040 0.008396 0.021229
3.31877 4.41725 6.51692 0.002548 -0.003111 0.000222
5.23313 4.39284 1.68745 0.000691 -0.003406 0.000873
5.84137 15.04324 1.13725 0.002179 0.010913 -0.008533
3.31641 4.39141 1.09670 0.001066 -0.004490 0.000764
5.23531 4.42954 7.09502 0.001944 -0.006520 -0.001017
3.35699 18.84732 7.07619 -0.185284 1.311256 0.258121
3.55630 17.31163 6.86279 0.184868 0.622984 -0.071800
6.15191 17.08770 7.81489 0.219203 0.059409 -0.061861
2.77468 17.17097 4.21605 -0.056180 0.300187 -0.624834
4.26209 17.22567 9.49015 -0.058500 0.082071 0.122670
0.98923 16.93235 6.00047 -0.025308 0.002230 -0.099112
3.20048 19.82261 7.32472 -0.136603 -0.749101 0.131481
4.55510 18.91645 5.49460 0.036742 -0.734302 0.119595
-----------------------------------------------------------------------------------
total drift: 0.020291 -0.001077 -0.005945
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1043049647 eV
energy without entropy= -444.0370269726 energy(sigma->0) = -444.08187897
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.925 0.057 1.706
2 0.723 0.927 0.061 1.711
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.706 0.921 0.166 1.792
6 0.712 0.920 0.152 1.784
7 0.726 0.936 0.059 1.722
8 0.706 0.915 0.149 1.770
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.149 1.771
11 0.630 0.969 0.501 2.100
12 0.725 0.926 0.057 1.708
13 0.723 0.932 0.062 1.718
14 0.725 0.924 0.057 1.706
15 0.724 0.920 0.060 1.704
16 0.712 0.919 0.152 1.783
17 0.706 0.918 0.163 1.787
18 0.726 0.918 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.911 0.054 1.692
21 0.706 0.915 0.149 1.771
22 0.725 0.925 0.057 1.706
23 0.723 0.924 0.061 1.708
24 0.725 0.925 0.057 1.707
25 0.723 0.933 0.063 1.719
26 0.704 0.923 0.181 1.808
27 0.712 0.919 0.153 1.784
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.149 1.770
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 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.712 0.925 0.153 1.790
37 0.704 0.919 0.176 1.798
38 0.726 0.914 0.054 1.695
39 0.706 0.917 0.149 1.772
40 0.726 0.915 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.627 0.962 0.495 2.084
43 1.238 2.981 0.005 4.224
44 1.247 2.936 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 2.936 0.009 4.193
48 1.246 2.939 0.010 4.195
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.943 0.010 4.197
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.192
56 1.237 2.972 0.005 4.214
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 0.145 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 0.122 0.006 0.000 0.129
74 0.992 2.136 0.006 3.135
75 1.472 3.756 0.005 5.233
76 1.475 3.758 0.006 5.239
77 1.474 3.752 0.006 5.231
78 1.472 3.755 0.005 5.232
79 1.475 3.717 0.006 5.197
80 1.495 3.571 0.000 5.066
--------------------------------------------------
tot 61.82 110.42 5.06 177.31
total amount of memory used by VASP MPI-rank0 810206. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9191. 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): 803.997
User time (sec): 802.045
System time (sec): 1.952
Elapsed time (sec): 804.089
Maximum memory used (kb): 1599788.
Average memory used (kb): N/A
Minor page faults: 187609
Major page faults: 0
Voluntary context switches: 10187