./iterations/neb0_image01_iter28_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 14:27:15
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 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 0.854 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.37
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.346 0.657 0.521- 76 1.60 78 1.62 43 1.62 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.849 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.098 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.356 0.539 0.433- 43 1.65 27 2.35 6 2.36 38 2.39
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.600 0.458 0.193- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.347 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 75 1.62 56 1.62 74 1.69
43 0.364 0.593 0.518- 11 1.62 26 1.65
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.333 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.112 0.596 0.742- 63 0.97 17 1.66
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.591 0.594 0.743- 42 1.62 37 1.65
57 0.833 0.176 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.017 0.622 0.740- 48 0.97
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.519- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.725 0.640- 74 1.03
74 0.470 0.684 0.633- 73 1.03 11 1.69 42 1.69
75 0.809 0.672 0.721- 42 1.62
76 0.392 0.680 0.387- 11 1.60
77 0.562 0.681 0.875- 42 1.60
78 0.141 0.671 0.538- 11 1.62
79 0.422 0.793 0.667- 80 1.62
80 0.578 0.796 0.566- 79 1.62
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)
0.847817710 0.306660130 0.063409100
0.848047750 0.385023290 0.444741850
0.097679910 0.306686590 0.193220870
0.097972710 0.382910010 0.318083850
0.853518640 0.540661520 0.434788040
0.103387220 0.537123820 0.308817510
0.849204520 0.457942320 0.065013210
0.844228960 0.228851800 0.441956030
0.099118540 0.458142080 0.193093740
0.094256870 0.228206170 0.314257900
0.345579180 0.657253630 0.521373410
0.847707660 0.307307780 0.564223760
0.849066500 0.383022400 0.938979200
0.097788430 0.307374500 0.693125310
0.098916770 0.385266470 0.812027580
0.849174830 0.536714330 0.948851440
0.098153670 0.540628520 0.822583770
0.849724110 0.463874010 0.562892430
0.844171660 0.228102880 0.942729230
0.098625960 0.464028140 0.693298300
0.094180150 0.228871290 0.815010300
0.347604500 0.306612080 0.063421420
0.348391850 0.384820930 0.444399070
0.597716500 0.306551260 0.193004870
0.598470880 0.382753550 0.317753380
0.355606140 0.539282840 0.433488690
0.605179330 0.536894430 0.307338630
0.348745240 0.457852980 0.065534140
0.344386560 0.228757050 0.441912570
0.599541790 0.457902610 0.192501710
0.594320820 0.228081270 0.314024350
0.347842180 0.307187560 0.564245410
0.348441730 0.383014060 0.939229530
0.597812750 0.307386040 0.693285040
0.598751930 0.385206300 0.812586740
0.347295660 0.536506140 0.949880100
0.596647210 0.539058800 0.824356750
0.349136420 0.463367550 0.563730470
0.344023680 0.228058280 0.942812870
0.599633460 0.463656150 0.692799550
0.594088630 0.228860850 0.815146690
0.603995560 0.658115350 0.740843820
0.364259050 0.593497230 0.517861140
0.111487510 0.589527930 0.212920670
0.333363950 0.177629750 0.541593540
0.083180720 0.176553970 0.216030070
0.360872770 0.588583950 0.046078510
0.111972420 0.596387330 0.742238540
0.333141400 0.176431860 0.041103740
0.083380380 0.177863230 0.714982470
0.842603780 0.595796690 0.517256030
0.613633100 0.588769490 0.210389980
0.833335850 0.177784320 0.541800830
0.583369830 0.176395490 0.215895300
0.862049890 0.589132190 0.044444390
0.591289650 0.594136910 0.742677920
0.833391720 0.176499360 0.041087340
0.583303820 0.177887540 0.715035360
0.011704660 0.593077860 0.152570580
0.932620060 0.174519960 0.601992530
0.182206650 0.173088930 0.155862630
0.261234160 0.593133080 0.106048090
0.016860850 0.621515340 0.739696610
0.932296180 0.173151500 0.101417760
0.182710840 0.174531700 0.654883230
0.939894620 0.620835490 0.518540230
0.512444250 0.592820730 0.151270040
0.432561860 0.174358360 0.601829590
0.682293430 0.172986200 0.155616530
0.762044770 0.593139670 0.104659240
0.432187150 0.173003350 0.101275980
0.682653630 0.174610670 0.654910800
0.458309690 0.724870420 0.640106110
0.470198560 0.684411560 0.633233470
0.808546150 0.672232680 0.721339100
0.391748610 0.680018130 0.387119550
0.561828750 0.681121520 0.875066320
0.140722310 0.670701750 0.537722700
0.422368220 0.793342390 0.667146870
0.578016890 0.795508050 0.565774910
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)
0.84781771 0.30666013 0.06340910
0.84804775 0.38502329 0.44474185
0.09767991 0.30668659 0.19322087
0.09797271 0.38291001 0.31808385
0.85351864 0.54066152 0.43478804
0.10338722 0.53712382 0.30881751
0.84920452 0.45794232 0.06501321
0.84422896 0.22885180 0.44195603
0.09911854 0.45814208 0.19309374
0.09425687 0.22820617 0.31425790
0.34557918 0.65725363 0.52137341
0.84770766 0.30730778 0.56422376
0.84906650 0.38302240 0.93897920
0.09778843 0.30737450 0.69312531
0.09891677 0.38526647 0.81202758
0.84917483 0.53671433 0.94885144
0.09815367 0.54062852 0.82258377
0.84972411 0.46387401 0.56289243
0.84417166 0.22810288 0.94272923
0.09862596 0.46402814 0.69329830
0.09418015 0.22887129 0.81501030
0.34760450 0.30661208 0.06342142
0.34839185 0.38482093 0.44439907
0.59771650 0.30655126 0.19300487
0.59847088 0.38275355 0.31775338
0.35560614 0.53928284 0.43348869
0.60517933 0.53689443 0.30733863
0.34874524 0.45785298 0.06553414
0.34438656 0.22875705 0.44191257
0.59954179 0.45790261 0.19250171
0.59432082 0.22808127 0.31402435
0.34784218 0.30718756 0.56424541
0.34844173 0.38301406 0.93922953
0.59781275 0.30738604 0.69328504
0.59875193 0.38520630 0.81258674
0.34729566 0.53650614 0.94988010
0.59664721 0.53905880 0.82435675
0.34913642 0.46336755 0.56373047
0.34402368 0.22805828 0.94281287
0.59963346 0.46365615 0.69279955
0.59408863 0.22886085 0.81514669
0.60399556 0.65811535 0.74084382
0.36425905 0.59349723 0.51786114
0.11148751 0.58952793 0.21292067
0.33336395 0.17762975 0.54159354
0.08318072 0.17655397 0.21603007
0.36087277 0.58858395 0.04607851
0.11197242 0.59638733 0.74223854
0.33314140 0.17643186 0.04110374
0.08338038 0.17786323 0.71498247
0.84260378 0.59579669 0.51725603
0.61363310 0.58876949 0.21038998
0.83333585 0.17778432 0.54180083
0.58336983 0.17639549 0.21589530
0.86204989 0.58913219 0.04444439
0.59128965 0.59413691 0.74267792
0.83339172 0.17649936 0.04108734
0.58330382 0.17788754 0.71503536
0.01170466 0.59307786 0.15257058
0.93262006 0.17451996 0.60199253
0.18220665 0.17308893 0.15586263
0.26123416 0.59313308 0.10604809
0.01686085 0.62151534 0.73969661
0.93229618 0.17315150 0.10141776
0.18271084 0.17453170 0.65488323
0.93989462 0.62083549 0.51854023
0.51244425 0.59282073 0.15127004
0.43256186 0.17435836 0.60182959
0.68229343 0.17298620 0.15561653
0.76204477 0.59313967 0.10465924
0.43218715 0.17300335 0.10127598
0.68265363 0.17461067 0.65491080
0.45830969 0.72487042 0.64010611
0.47019856 0.68441156 0.63323347
0.80854615 0.67223268 0.72133910
0.39174861 0.68001813 0.38711955
0.56182875 0.68112152 0.87506632
0.14072231 0.67070175 0.53772270
0.42236822 0.79334239 0.66714687
0.57801689 0.79550805 0.56577491
position of ions in cartesian coordinates (Angst):
6.49691189 7.76653578 0.68718090
6.49867471 9.75117685 4.81978306
0.74853092 7.76720592 2.09398481
0.75077467 9.69765550 3.44715738
6.54059869 13.69290179 4.71191103
0.79226661 13.60330529 3.34673565
6.50753916 11.59793878 0.70456506
6.46941094 5.79594646 4.78959241
0.75955528 11.60299795 2.09260706
0.72229982 5.77959510 3.40569457
2.64820781 16.64573688 5.65025920
6.49606857 7.78293830 6.11463959
6.50648150 9.70050191 10.17596172
0.74936252 7.78462806 7.51157920
0.75800910 9.75733567 8.80015401
6.50731164 13.59293446 10.28294976
0.75216139 13.69206602 8.91455419
6.51152083 11.74816595 6.10021162
6.46897185 5.77697916 10.21660178
0.75578059 11.75206948 7.51345393
0.72171191 5.79644006 8.83247852
2.66372804 7.76531886 0.68731442
2.66976159 9.74605184 4.81606827
4.58036131 7.76377852 2.09164396
4.58614220 9.69369296 3.44357599
2.72504541 13.65798506 4.69782964
4.63754972 13.59749571 3.33070864
2.67246965 11.59567614 0.71021051
2.63906865 5.79354680 4.78912142
4.59434869 11.59693308 2.08619108
4.55433988 5.77643186 3.40316353
2.66554941 7.77989358 6.11487421
2.67014382 9.70029069 10.17867462
4.58109888 7.78492033 7.51331023
4.58829591 9.75581180 8.80621377
2.66136137 13.58766180 10.29409761
4.57216723 13.65231098 8.93376843
2.67546730 11.73533924 6.10929367
2.63628786 5.77584961 10.21750820
4.59505117 11.74264839 7.50804885
4.55256058 5.79617566 8.83395662
4.62847838 16.66756098 8.02871710
2.79135353 15.03102955 5.61219582
0.85433994 14.93050226 2.30747666
2.55460129 4.49868657 5.86939001
0.63742218 4.47144116 2.34117404
2.76540412 14.90659483 0.49936479
0.85805585 15.10422480 8.04383204
2.55289586 4.46834857 0.44545192
0.63895219 4.50459974 7.74845092
6.45695703 15.08926613 5.60563808
4.70233181 14.91129386 2.28005091
6.38593595 4.50260125 5.87163646
4.47042134 4.46742746 2.33971350
6.60597451 14.92047967 0.48165541
4.53111172 15.04723021 8.04859372
6.38636409 4.47005809 0.44527419
4.46991550 4.50521542 7.74902411
0.08969398 15.02040850 1.65344704
7.14676078 4.41992741 6.52394957
1.39626778 4.38368486 1.68912385
2.00186349 15.02180701 1.14927072
0.12920638 15.74062180 8.01628448
7.14427886 4.38526952 1.09909063
1.40013144 4.42022474 7.09713983
7.20250646 15.72340379 5.61955529
3.92691153 15.01389637 1.63935275
3.31476479 4.41583470 6.52218374
5.22848278 4.38108310 1.68645680
5.83962528 15.02197391 1.13421940
3.31189335 4.38151744 1.09755413
5.23124303 4.42222475 7.09743862
3.51207299 18.35821323 6.93699634
3.60317859 17.33354405 6.86251576
6.19597000 17.02509930 7.81733937
3.00200877 17.22227516 4.19531521
4.30534989 17.25021984 9.48332123
1.07836913 16.98632666 5.82744071
3.23664991 20.09234804 7.23004409
4.42940123 20.14719598 6.13144980
--------------------------------------------------------------------------------------------------------
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 810237. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9222. 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 2363
Maximum index for augmentation-charges 4213 (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) : 0.2088284E+04 (-0.1160625E+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 = 21711.60176813
-Hartree energ DENC = -35895.48690418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68745496
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00259607
eigenvalues EBANDS = -537.60836335
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.28390452 eV
energy without entropy = 2088.28130844 energy(sigma->0) = 2088.28303916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229498E+04 (-0.2141995E+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 = 21711.60176813
-Hartree energ DENC = -35895.48690418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68745496
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00660757
eigenvalues EBANDS = -2767.10999815
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.21371879 eV
energy without entropy = -141.22032636 energy(sigma->0) = -141.21592131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3207090E+03 (-0.3171428E+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 = 21711.60176813
-Hartree energ DENC = -35895.48690418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68745496
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00061951
eigenvalues EBANDS = -3087.81172249
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.92267021 eV
energy without entropy = -461.92205070 energy(sigma->0) = -461.92246371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1345655E+02 (-0.1323136E+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 = 21711.60176813
-Hartree energ DENC = -35895.48690418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68745496
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00417452
eigenvalues EBANDS = -3101.26471355
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.37921627 eV
energy without entropy = -475.37504175 energy(sigma->0) = -475.37782477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4830570E+00 (-0.4827266E+00)
number of electron 325.9999929 magnetization
augmentation part 12.3817932 magnetization
Broyden mixing:
rms(total) = 0.43506E+01 rms(broyden)= 0.43475E+01
rms(prec ) = 0.45602E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.60176813
-Hartree energ DENC = -35895.48690418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68745496
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00591070
eigenvalues EBANDS = -3101.74603433
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.86227323 eV
energy without entropy = -475.85636253 energy(sigma->0) = -475.86030300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1702474E+02 (-0.2416353E+02)
number of electron 325.9999900 magnetization
augmentation part 7.8940882 magnetization
Broyden mixing:
rms(total) = 0.41025E+01 rms(broyden)= 0.41005E+01
rms(prec ) = 0.44939E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5414
0.5414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.60176813
-Hartree energ DENC = -36279.19173405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.17623504
PAW double counting = 19949.57176025 -19281.26432361
entropy T*S EENTRO = 0.05324731
eigenvalues EBANDS = -2721.66636158
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.83753431 eV
energy without entropy = -458.89078162 energy(sigma->0) = -458.85528341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1756
total energy-change (2. order) : 0.8979948E+01 (-0.4127428E+01)
number of electron 325.9999949 magnetization
augmentation part 9.4034850 magnetization
Broyden mixing:
rms(total) = 0.19776E+01 rms(broyden)= 0.19752E+01
rms(prec ) = 0.20747E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7732
1.1533 0.3932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.60176813
-Hartree energ DENC = -36320.54151777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.55231818
PAW double counting = 23601.09602001 -22930.71140173
entropy T*S EENTRO = -0.02980477
eigenvalues EBANDS = -2671.70684256
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.85758631 eV
energy without entropy = -449.82778154 energy(sigma->0) = -449.84765139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.4463994E+01 (-0.8333960E+00)
number of electron 325.9999946 magnetization
augmentation part 9.5193716 magnetization
Broyden mixing:
rms(total) = 0.11365E+01 rms(broyden)= 0.11363E+01
rms(prec ) = 0.12362E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1229
0.4315 0.9323 2.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.60176813
-Hartree energ DENC = -36363.35917269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.07902372
PAW double counting = 29018.53024440 -28348.87755881
entropy T*S EENTRO = -0.01154545
eigenvalues EBANDS = -2628.23822535
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39359186 eV
energy without entropy = -445.38204640 energy(sigma->0) = -445.38974337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.1214239E+01 (-0.2593399E+01)
number of electron 325.9999901 magnetization
augmentation part 8.8912543 magnetization
Broyden mixing:
rms(total) = 0.10022E+01 rms(broyden)= 0.99448E+00
rms(prec ) = 0.10422E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9187
2.0080 0.9623 0.4027 0.3017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.60176813
-Hartree energ DENC = -36399.39028933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.55792295
PAW double counting = 34708.29721008 -34039.75962492
entropy T*S EENTRO = 0.02686200
eigenvalues EBANDS = -2598.82355369
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.60783058 eV
energy without entropy = -446.63469258 energy(sigma->0) = -446.61678458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.5371425E+00 (-0.1448503E+00)
number of electron 325.9999903 magnetization
augmentation part 8.8570779 magnetization
Broyden mixing:
rms(total) = 0.90271E+00 rms(broyden)= 0.90244E+00
rms(prec ) = 0.95032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9720
1.7595 0.9745 0.4407 0.8426 0.8426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.60176813
-Hartree energ DENC = -36399.46671264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.68418455
PAW double counting = 34837.00802491 -34168.27010176
entropy T*S EENTRO = 0.02927837
eigenvalues EBANDS = -2598.53900384
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.07068808 eV
energy without entropy = -446.09996645 energy(sigma->0) = -446.08044754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1202057E+01 (-0.1909779E+00)
number of electron 325.9999907 magnetization
augmentation part 8.9700772 magnetization
Broyden mixing:
rms(total) = 0.56683E+00 rms(broyden)= 0.56657E+00
rms(prec ) = 0.60442E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1070
1.6945 1.6945 1.3649 0.8755 0.4484 0.5646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.60176813
-Hartree energ DENC = -36393.63395044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.80144323
PAW double counting = 33936.22534545 -33266.73178857
entropy T*S EENTRO = 0.00325921
eigenvalues EBANDS = -2603.01658190
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.86863069 eV
energy without entropy = -444.87188990 energy(sigma->0) = -444.86971709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.6011653E-01 (-0.6923002E+00)
number of electron 325.9999960 magnetization
augmentation part 9.7483791 magnetization
Broyden mixing:
rms(total) = 0.13661E+01 rms(broyden)= 0.13552E+01
rms(prec ) = 0.14953E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9943
2.3510 1.0818 1.0818 0.8375 0.8375 0.4275 0.3426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.60176813
-Hartree energ DENC = -36404.62161947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.88792218
PAW double counting = 33890.33652150 -33220.40713172
entropy T*S EENTRO = 0.01277918
eigenvalues EBANDS = -2592.62086121
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.92874721 eV
energy without entropy = -444.94152639 energy(sigma->0) = -444.93300694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.4556029E+00 (-0.6069401E+00)
number of electron 325.9999908 magnetization
augmentation part 9.0152671 magnetization
Broyden mixing:
rms(total) = 0.38010E+00 rms(broyden)= 0.35285E+00
rms(prec ) = 0.39193E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9256
2.3755 1.1377 1.1377 0.7422 0.7422 0.4510 0.5743 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.60176813
-Hartree energ DENC = -36404.65376382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99943716
PAW double counting = 34668.18185675 -33998.54747086
entropy T*S EENTRO = 0.00561842
eigenvalues EBANDS = -2592.94246427
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47314429 eV
energy without entropy = -444.47876271 energy(sigma->0) = -444.47501710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.4112627E-01 (-0.1431481E-01)
number of electron 325.9999908 magnetization
augmentation part 8.9920543 magnetization
Broyden mixing:
rms(total) = 0.34680E+00 rms(broyden)= 0.34561E+00
rms(prec ) = 0.38609E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9417
2.3229 1.2782 1.0936 0.8257 0.8257 0.6927 0.6927 0.4210 0.3222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.60176813
-Hartree energ DENC = -36407.40782932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94107386
PAW double counting = 34682.66780800 -34013.03160280
entropy T*S EENTRO = 0.02097530
eigenvalues EBANDS = -2590.18833792
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51427056 eV
energy without entropy = -444.53524586 energy(sigma->0) = -444.52126233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1254921E+00 (-0.1977475E-02)
number of electron 325.9999914 magnetization
augmentation part 9.0798674 magnetization
Broyden mixing:
rms(total) = 0.15804E+00 rms(broyden)= 0.15750E+00
rms(prec ) = 0.17703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0277
2.3918 1.5731 1.5731 0.8901 0.8901 0.8383 0.8383 0.4301 0.5427 0.3091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.60176813
-Hartree energ DENC = -36411.34192771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95546549
PAW double counting = 34668.15853764 -33998.48766102
entropy T*S EENTRO = -0.02536996
eigenvalues EBANDS = -2586.13146521
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38877843 eV
energy without entropy = -444.36340847 energy(sigma->0) = -444.38032178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1768343E-03 (-0.1187751E-02)
number of electron 325.9999916 magnetization
augmentation part 9.1189514 magnetization
Broyden mixing:
rms(total) = 0.84713E-01 rms(broyden)= 0.83996E-01
rms(prec ) = 0.93770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0911
2.5882 1.7995 1.7995 0.8254 0.8254 1.0126 0.8899 0.8899 0.6323 0.4293
0.3098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.60176813
-Hartree energ DENC = -36415.88474843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06255161
PAW double counting = 34747.35247405 -34077.70371047
entropy T*S EENTRO = -0.02858810
eigenvalues EBANDS = -2581.67057627
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38895527 eV
energy without entropy = -444.36036717 energy(sigma->0) = -444.37942590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.1138577E-01 (-0.1003567E-01)
number of electron 325.9999920 magnetization
augmentation part 9.1672228 magnetization
Broyden mixing:
rms(total) = 0.53666E-01 rms(broyden)= 0.51415E-01
rms(prec ) = 0.56346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1079
2.4445 2.1475 1.5772 1.5772 0.8687 0.8687 0.9041 0.9041 0.4292 0.6321
0.6321 0.3101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.60176813
-Hartree energ DENC = -36422.42216811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21716686
PAW double counting = 34835.37925540 -34165.75522694
entropy T*S EENTRO = -0.01879514
eigenvalues EBANDS = -2575.28421544
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40034103 eV
energy without entropy = -444.38154589 energy(sigma->0) = -444.39407598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6661732E-02 (-0.3953493E-03)
number of electron 325.9999919 magnetization
augmentation part 9.1545869 magnetization
Broyden mixing:
rms(total) = 0.21697E-01 rms(broyden)= 0.21693E-01
rms(prec ) = 0.23546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0747
2.6137 1.8706 1.5132 1.5132 1.0197 1.0197 0.8570 0.8570 0.6716 0.6716
0.6252 0.4292 0.3100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.60176813
-Hartree energ DENC = -36423.39037813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23329103
PAW double counting = 34841.45828164 -34171.84465212
entropy T*S EENTRO = -0.01959510
eigenvalues EBANDS = -2574.32759243
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40700276 eV
energy without entropy = -444.38740766 energy(sigma->0) = -444.40047106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.6016922E-03 (-0.1342744E-03)
number of electron 325.9999919 magnetization
augmentation part 9.1504090 magnetization
Broyden mixing:
rms(total) = 0.12302E-01 rms(broyden)= 0.12291E-01
rms(prec ) = 0.13754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1268
2.4439 2.0091 2.0091 1.0729 1.0729 1.1832 1.1832 1.1598 0.8164 0.8164
0.4292 0.6344 0.6344 0.3100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.60176813
-Hartree energ DENC = -36424.44939848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26489065
PAW double counting = 34859.47655197 -34189.87513473
entropy T*S EENTRO = -0.02003125
eigenvalues EBANDS = -2573.28812495
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40760446 eV
energy without entropy = -444.38757320 energy(sigma->0) = -444.40092737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.9834241E-03 (-0.4899639E-04)
number of electron 325.9999919 magnetization
augmentation part 9.1461556 magnetization
Broyden mixing:
rms(total) = 0.44801E-02 rms(broyden)= 0.43495E-02
rms(prec ) = 0.51236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
2.5710 2.0817 2.0817 1.4815 1.4815 1.2231 1.0967 0.9170 0.9170 0.8000
0.8000 0.6221 0.6221 0.4292 0.3101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.60176813
-Hartree energ DENC = -36425.47047614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28171329
PAW double counting = 34861.90793289 -34192.30980652
entropy T*S EENTRO = -0.02076825
eigenvalues EBANDS = -2572.28082547
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40858788 eV
energy without entropy = -444.38781963 energy(sigma->0) = -444.40166513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.9847851E-03 (-0.2110142E-04)
number of electron 325.9999919 magnetization
augmentation part 9.1489577 magnetization
Broyden mixing:
rms(total) = 0.75284E-02 rms(broyden)= 0.75124E-02
rms(prec ) = 0.84835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2123
3.2562 2.5613 1.8073 1.8073 0.9397 0.9397 1.1192 1.1192 1.1028 1.1028
0.8210 0.8210 0.6302 0.6302 0.4292 0.3101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.60176813
-Hartree energ DENC = -36426.23826748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28965939
PAW double counting = 34856.92092962 -34187.32175250
entropy T*S EENTRO = -0.02024831
eigenvalues EBANDS = -2571.52353572
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40957267 eV
energy without entropy = -444.38932436 energy(sigma->0) = -444.40282323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.8824315E-03 (-0.2474691E-04)
number of electron 325.9999919 magnetization
augmentation part 9.1504275 magnetization
Broyden mixing:
rms(total) = 0.96460E-02 rms(broyden)= 0.96388E-02
rms(prec ) = 0.10709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1839
3.0034 2.3094 1.9194 1.9194 1.1782 1.1782 1.0482 1.0482 1.1894 0.8315
0.8315 0.8420 0.8420 0.4292 0.6236 0.6236 0.3101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.60176813
-Hartree energ DENC = -36427.21674871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29856404
PAW double counting = 34855.72352501 -34186.12827773
entropy T*S EENTRO = -0.01998696
eigenvalues EBANDS = -2570.55117308
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41045510 eV
energy without entropy = -444.39046814 energy(sigma->0) = -444.40379278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.5193105E-04 (-0.1143204E-04)
number of electron 325.9999919 magnetization
augmentation part 9.1471660 magnetization
Broyden mixing:
rms(total) = 0.30209E-02 rms(broyden)= 0.29300E-02
rms(prec ) = 0.32730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1778
3.1211 2.3471 1.8658 1.8658 1.3497 1.3497 0.9414 0.9414 1.1486 0.8665
0.8665 0.9323 0.8040 0.8040 0.6284 0.6284 0.4292 0.3101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.60176813
-Hartree energ DENC = -36427.25711510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30076240
PAW double counting = 34857.84905265 -34188.25571618
entropy T*S EENTRO = -0.02066710
eigenvalues EBANDS = -2570.51046604
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41050703 eV
energy without entropy = -444.38983993 energy(sigma->0) = -444.40361800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.3684477E-03 (-0.3413144E-05)
number of electron 325.9999919 magnetization
augmentation part 9.1464539 magnetization
Broyden mixing:
rms(total) = 0.19025E-02 rms(broyden)= 0.18895E-02
rms(prec ) = 0.21314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2422
3.3298 2.5146 2.0383 2.0383 1.5927 1.5927 1.0585 1.0585 1.0044 1.0044
0.8461 0.8461 0.9276 0.9276 0.3101 0.4292 0.6276 0.6276 0.8267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.60176813
-Hartree energ DENC = -36427.63031373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30544041
PAW double counting = 34860.68071568 -34191.08793200
entropy T*S EENTRO = -0.02074263
eigenvalues EBANDS = -2570.14168554
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41087548 eV
energy without entropy = -444.39013284 energy(sigma->0) = -444.40396126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3801327E-03 (-0.1212863E-04)
number of electron 325.9999919 magnetization
augmentation part 9.1459359 magnetization
Broyden mixing:
rms(total) = 0.18670E-02 rms(broyden)= 0.18658E-02
rms(prec ) = 0.20295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3022
4.0196 2.6042 2.4444 2.4444 1.4791 1.4791 1.0098 1.0098 1.1755 1.1755
0.9207 0.9207 0.3101 0.4292 0.8202 0.8202 0.6267 0.6267 0.8823 0.8463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.60176813
-Hartree energ DENC = -36428.11198493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30941127
PAW double counting = 34864.13488045 -34194.54196372
entropy T*S EENTRO = -0.02074142
eigenvalues EBANDS = -2569.66449960
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41125561 eV
energy without entropy = -444.39051419 energy(sigma->0) = -444.40434180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1477031E-03 (-0.4432556E-05)
number of electron 325.9999919 magnetization
augmentation part 9.1466854 magnetization
Broyden mixing:
rms(total) = 0.17079E-02 rms(broyden)= 0.17065E-02
rms(prec ) = 0.19217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3496
5.2385 2.7218 2.4342 2.0051 2.0051 1.3357 1.3357 1.0132 1.0132 0.9612
0.9612 1.0275 0.9557 0.9557 0.8253 0.8253 0.3101 0.4292 0.6270 0.6270
0.7340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.60176813
-Hartree energ DENC = -36428.30852092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30729642
PAW double counting = 34862.08287304 -34192.48963893
entropy T*S EENTRO = -0.02070813
eigenvalues EBANDS = -2569.46634713
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41140331 eV
energy without entropy = -444.39069518 energy(sigma->0) = -444.40450060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.4541204E-04 (-0.1513522E-05)
number of electron 325.9999919 magnetization
augmentation part 9.1453366 magnetization
Broyden mixing:
rms(total) = 0.19059E-02 rms(broyden)= 0.18792E-02
rms(prec ) = 0.20377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3616
5.7078 2.5948 2.3773 2.0566 2.0566 1.4525 1.4525 1.0173 1.0173 0.9564
0.9564 0.3101 0.4292 1.1169 0.8272 0.8272 0.9674 0.9674 0.6269 0.6269
0.8055 0.8055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.60176813
-Hartree energ DENC = -36428.44120124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31015796
PAW double counting = 34863.07422390 -34193.48185100
entropy T*S EENTRO = -0.02098337
eigenvalues EBANDS = -2569.33543731
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41144872 eV
energy without entropy = -444.39046536 energy(sigma->0) = -444.40445427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.2898473E-04 (-0.6443981E-06)
number of electron 325.9999919 magnetization
augmentation part 9.1463067 magnetization
Broyden mixing:
rms(total) = 0.70978E-03 rms(broyden)= 0.69123E-03
rms(prec ) = 0.78123E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4029
6.3576 2.6097 2.6097 2.5580 1.6241 1.6241 1.3076 1.3076 0.9945 0.9945
1.3027 0.9433 0.9433 1.0465 0.8236 0.8236 0.3101 0.4292 0.8587 0.8587
0.6264 0.6264 0.6862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.60176813
-Hartree energ DENC = -36428.47169244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30829682
PAW double counting = 34860.52075711 -34190.92729366
entropy T*S EENTRO = -0.02079836
eigenvalues EBANDS = -2569.30438951
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41147771 eV
energy without entropy = -444.39067934 energy(sigma->0) = -444.40454492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1920938E-04 (-0.3039399E-06)
number of electron 325.9999919 magnetization
augmentation part 9.1465310 magnetization
Broyden mixing:
rms(total) = 0.81520E-03 rms(broyden)= 0.81455E-03
rms(prec ) = 0.89944E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4246
6.5865 3.0714 2.5740 2.5740 1.8137 1.8137 1.2849 1.2849 1.0247 1.0247
1.2044 0.9555 0.9555 0.9999 0.9999 0.3101 0.4292 0.8189 0.8189 0.6270
0.6270 0.8218 0.7848 0.7848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.60176813
-Hartree energ DENC = -36428.48343803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30707882
PAW double counting = 34858.89173195 -34189.29751941
entropy T*S EENTRO = -0.02079254
eigenvalues EBANDS = -2569.29220005
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41149692 eV
energy without entropy = -444.39070437 energy(sigma->0) = -444.40456607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1137223E-04 (-0.1339500E-06)
number of electron 325.9999919 magnetization
augmentation part 9.1464947 magnetization
Broyden mixing:
rms(total) = 0.56977E-03 rms(broyden)= 0.56955E-03
rms(prec ) = 0.62879E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4232
6.7743 2.8125 2.8125 2.6168 1.8590 1.8590 1.3738 1.3738 1.0273 1.0273
1.1922 1.0391 1.0391 0.9101 0.9101 0.3101 0.4292 0.8232 0.8232 0.9136
0.9136 0.6266 0.6266 0.7847 0.7032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.60176813
-Hartree energ DENC = -36428.49310147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30688381
PAW double counting = 34858.67676833 -34189.08219337
entropy T*S EENTRO = -0.02080647
eigenvalues EBANDS = -2569.28270146
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41150829 eV
energy without entropy = -444.39070182 energy(sigma->0) = -444.40457280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5388854E-05 (-0.2419537E-06)
number of electron 325.9999919 magnetization
augmentation part 9.1464947 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.60176813
-Hartree energ DENC = -36428.51132494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30750719
PAW double counting = 34859.24459573 -34189.65009078
entropy T*S EENTRO = -0.02080934
eigenvalues EBANDS = -2569.26503388
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41151368 eV
energy without entropy = -444.39070434 energy(sigma->0) = -444.40457723
--------------------------------------------------------------------------------------------------------
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 -89.5779 2 -89.6291 3 -89.5794 4 -89.5934 5 -89.7185
6 -89.7430 7 -89.4595 8 -89.9245 9 -89.4653 10 -89.9165
11 -90.5684 12 -89.5544 13 -89.5941 14 -89.5561 15 -89.6332
16 -89.7217 17 -89.7282 18 -89.5661 19 -89.9150 20 -89.5704
21 -89.9246 22 -89.5769 23 -89.6377 24 -89.5774 25 -89.5910
26 -89.8775 27 -89.6932 28 -89.4377 29 -89.9266 30 -89.4415
31 -89.9167 32 -89.5577 33 -89.5926 34 -89.5590 35 -89.6406
36 -89.6798 37 -89.8629 38 -89.5976 39 -89.9155 40 -89.5978
41 -89.9250 42 -90.5494 43 -76.6142 44 -76.5775 45 -76.7179
46 -76.7224 47 -76.5089 48 -76.3293 49 -76.7224 50 -76.7194
51 -76.3092 52 -76.5226 53 -76.7160 54 -76.7198 55 -76.5410
56 -76.5758 57 -76.7211 58 -76.7169 59 -39.7889 60 -40.0230
61 -40.0558 62 -39.7347 63 -40.3454 64 -40.0523 65 -40.0285
66 -40.2027 67 -39.7008 68 -40.0278 69 -40.0526 70 -39.7087
71 -40.0554 72 -40.0239 73 -38.7393 74 -68.4652 75 -80.8736
76 -80.5348 77 -80.5898 78 -81.0090 79 -80.0127 80 -79.7799
E-fermi : -0.5323 XC(G=0): -5.5686 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2670 2.00000
2 -25.1658 2.00000
3 -24.5965 2.00000
4 -24.5819 2.00000
5 -24.2239 2.00000
6 -21.4586 2.00000
7 -21.4153 2.00000
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18 -20.6262 2.00000
19 -20.5626 2.00000
20 -20.4850 2.00000
21 -20.4241 2.00000
22 -20.1971 2.00000
23 -16.5328 2.00000
24 -12.1057 2.00000
25 -11.4400 2.00000
26 -11.1185 2.00000
27 -11.0296 2.00000
28 -10.7425 2.00000
29 -10.7249 2.00000
30 -10.4807 2.00000
31 -10.4221 2.00000
32 -10.2306 2.00000
33 -10.1949 2.00000
34 -10.0850 2.00000
35 -10.0682 2.00000
36 -9.9804 2.00000
37 -9.9765 2.00000
38 -9.8363 2.00000
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50 -8.6767 2.00000
51 -8.6179 2.00000
52 -8.4866 2.00000
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54 -8.2408 2.00000
55 -8.1464 2.00000
56 -8.0322 2.00000
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60 -7.5506 2.00000
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65 -7.1134 2.00000
66 -7.0660 2.00000
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70 -6.7833 2.00000
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72 -6.6640 2.00000
73 -6.6200 2.00000
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77 -6.4392 2.00000
78 -6.3408 2.00000
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80 -6.0909 2.00000
81 -6.0299 2.00000
82 -5.9254 2.00000
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84 -5.7554 2.00000
85 -5.6125 2.00000
86 -5.5698 2.00000
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93 -5.2092 2.00000
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95 -5.0347 2.00000
96 -4.9151 2.00000
97 -4.9022 2.00000
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99 -4.7647 2.00000
100 -4.7456 2.00000
101 -4.7445 2.00000
102 -4.7260 2.00000
103 -4.5829 2.00000
104 -4.5506 2.00000
105 -4.5000 2.00000
106 -4.4514 2.00000
107 -4.4387 2.00000
108 -4.4124 2.00000
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110 -4.3755 2.00000
111 -4.3464 2.00000
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115 -4.2256 2.00000
116 -4.1842 2.00000
117 -4.1569 2.00000
118 -4.1485 2.00000
119 -4.0955 2.00000
120 -3.9699 2.00000
121 -3.9328 2.00000
122 -3.9101 2.00000
123 -3.8414 2.00000
124 -3.8391 2.00000
125 -3.7583 2.00000
126 -3.5354 2.00000
127 -3.4859 2.00000
128 -3.4669 2.00000
129 -3.4578 2.00000
130 -3.3701 2.00000
131 -3.3082 2.00000
132 -3.2765 2.00000
133 -3.2244 2.00000
134 -3.2094 2.00000
135 -3.1950 2.00000
136 -2.9401 2.00000
137 -2.9018 2.00000
138 -2.5621 2.00000
139 -2.4193 2.00000
140 -2.3920 2.00000
141 -2.3250 2.00000
142 -2.3086 2.00000
143 -2.2102 2.00000
144 -2.1824 2.00000
145 -2.0868 2.00000
146 -2.0771 2.00000
147 -2.0619 2.00000
148 -2.0363 2.00000
149 -1.9958 2.00000
150 -1.9865 2.00000
151 -1.9633 2.00000
152 -1.9109 2.00000
153 -1.8566 2.00000
154 -1.8343 2.00000
155 -1.7050 2.00000
156 -1.6893 2.00000
157 -1.5478 2.00000
158 -1.5356 2.00000
159 -1.4092 2.00000
160 -1.1954 2.00003
161 -1.0034 2.00431
162 -0.7374 2.05515
163 -0.4573 0.41218
164 -0.4187 0.18943
165 0.5598 -0.00000
166 0.8830 -0.00000
167 0.8882 -0.00000
168 0.9500 -0.00000
169 0.9562 -0.00000
170 0.9616 -0.00000
171 1.1329 -0.00000
172 1.1601 -0.00000
173 1.1865 -0.00000
174 1.2483 -0.00000
175 1.2959 -0.00000
176 1.4586 -0.00000
177 1.4738 -0.00000
178 1.6238 -0.00000
179 1.7756 -0.00000
180 1.8146 -0.00000
181 1.9426 -0.00000
182 1.9466 -0.00000
183 2.3167 -0.00000
184 2.3222 -0.00000
185 2.3986 -0.00000
186 2.4726 -0.00000
187 2.4807 -0.00000
188 2.5176 -0.00000
189 2.6443 -0.00000
190 2.6939 -0.00000
191 2.7047 -0.00000
192 2.7352 -0.00000
193 2.7681 -0.00000
194 2.7775 -0.00000
195 2.7920 -0.00000
196 3.0605 -0.00000
197 3.0693 -0.00000
198 3.1356 -0.00000
199 3.2306 -0.00000
200 3.4102 -0.00000
201 3.4160 -0.00000
202 3.4234 -0.00000
203 3.4546 -0.00000
204 3.4567 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2653 2.00000
2 -25.1661 2.00000
3 -24.5959 2.00000
4 -24.5815 2.00000
5 -24.2231 2.00000
6 -21.3010 2.00000
7 -21.2993 2.00000
8 -21.2679 2.00000
9 -21.2663 2.00000
10 -21.1792 2.00000
11 -21.1583 2.00000
12 -20.9399 2.00000
13 -20.7501 2.00000
14 -20.6695 2.00000
15 -20.6200 2.00000
16 -20.6062 2.00000
17 -20.6040 2.00000
18 -20.5661 2.00000
19 -20.5638 2.00000
20 -20.5600 2.00000
21 -20.3734 2.00000
22 -20.3369 2.00000
23 -16.5323 2.00000
24 -11.5822 2.00000
25 -11.5696 2.00000
26 -10.9955 2.00000
27 -10.9411 2.00000
28 -10.7872 2.00000
29 -10.6865 2.00000
30 -10.5816 2.00000
31 -10.5643 2.00000
32 -10.5422 2.00000
33 -10.4077 2.00000
34 -10.3424 2.00000
35 -10.2638 2.00000
36 -10.1282 2.00000
37 -10.0607 2.00000
38 -10.0271 2.00000
39 -9.9925 2.00000
40 -9.5989 2.00000
41 -9.5773 2.00000
42 -9.4260 2.00000
43 -9.3684 2.00000
44 -9.3010 2.00000
45 -9.2403 2.00000
46 -9.1373 2.00000
47 -9.1345 2.00000
48 -9.1076 2.00000
49 -9.0568 2.00000
50 -8.5798 2.00000
51 -8.4582 2.00000
52 -8.4030 2.00000
53 -8.2009 2.00000
54 -8.1975 2.00000
55 -8.1181 2.00000
56 -8.0502 2.00000
57 -7.9745 2.00000
58 -7.8181 2.00000
59 -7.6126 2.00000
60 -7.3845 2.00000
61 -7.3187 2.00000
62 -7.2735 2.00000
63 -7.2635 2.00000
64 -7.1792 2.00000
65 -7.1464 2.00000
66 -7.1234 2.00000
67 -6.9972 2.00000
68 -6.9037 2.00000
69 -6.8718 2.00000
70 -6.6191 2.00000
71 -6.6169 2.00000
72 -6.5160 2.00000
73 -6.4210 2.00000
74 -6.3980 2.00000
75 -6.2930 2.00000
76 -6.1486 2.00000
77 -5.9703 2.00000
78 -5.8341 2.00000
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80 -5.7742 2.00000
81 -5.7408 2.00000
82 -5.7236 2.00000
83 -5.6465 2.00000
84 -5.6314 2.00000
85 -5.5948 2.00000
86 -5.5086 2.00000
87 -5.4253 2.00000
88 -5.4041 2.00000
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90 -5.2088 2.00000
91 -5.1997 2.00000
92 -5.1789 2.00000
93 -5.1189 2.00000
94 -5.1066 2.00000
95 -5.0952 2.00000
96 -4.9651 2.00000
97 -4.9364 2.00000
98 -4.9240 2.00000
99 -4.8892 2.00000
100 -4.8310 2.00000
101 -4.7710 2.00000
102 -4.7536 2.00000
103 -4.7290 2.00000
104 -4.6930 2.00000
105 -4.6609 2.00000
106 -4.6336 2.00000
107 -4.5607 2.00000
108 -4.5080 2.00000
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110 -4.3760 2.00000
111 -4.3507 2.00000
112 -4.3480 2.00000
113 -4.3137 2.00000
114 -4.3064 2.00000
115 -4.2486 2.00000
116 -4.2238 2.00000
117 -4.2090 2.00000
118 -4.1129 2.00000
119 -4.0835 2.00000
120 -4.0426 2.00000
121 -3.9772 2.00000
122 -3.9579 2.00000
123 -3.8548 2.00000
124 -3.8116 2.00000
125 -3.7279 2.00000
126 -3.6954 2.00000
127 -3.6525 2.00000
128 -3.6431 2.00000
129 -3.5790 2.00000
130 -3.5662 2.00000
131 -3.4442 2.00000
132 -3.4007 2.00000
133 -3.2354 2.00000
134 -3.1999 2.00000
135 -3.1112 2.00000
136 -3.0859 2.00000
137 -3.0125 2.00000
138 -3.0108 2.00000
139 -2.8534 2.00000
140 -2.8362 2.00000
141 -2.8264 2.00000
142 -2.7818 2.00000
143 -2.6721 2.00000
144 -2.6231 2.00000
145 -2.5571 2.00000
146 -2.4662 2.00000
147 -2.4018 2.00000
148 -2.3238 2.00000
149 -2.1666 2.00000
150 -2.0779 2.00000
151 -2.0740 2.00000
152 -1.9779 2.00000
153 -1.9623 2.00000
154 -1.9291 2.00000
155 -1.9179 2.00000
156 -1.7883 2.00000
157 -1.7798 2.00000
158 -1.6942 2.00000
159 -1.6721 2.00000
160 -1.6135 2.00000
161 -1.6010 2.00000
162 -1.4620 2.00000
163 -1.4518 2.00000
164 -0.4560 0.40338
165 0.6237 -0.00000
166 0.6284 -0.00000
167 1.0975 -0.00000
168 1.0994 -0.00000
169 1.7964 -0.00000
170 1.8016 -0.00000
171 1.8596 -0.00000
172 1.8681 -0.00000
173 1.8855 -0.00000
174 1.8928 -0.00000
175 2.0440 -0.00000
176 2.0473 -0.00000
177 2.2413 -0.00000
178 2.2499 -0.00000
179 2.4374 -0.00000
180 2.4450 -0.00000
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182 2.5172 -0.00000
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185 2.6378 -0.00000
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200 3.7442 -0.00000
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203 3.8717 -0.00000
204 3.8805 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2664 2.00000
2 -25.1651 2.00000
3 -24.5962 2.00000
4 -24.5817 2.00000
5 -24.2237 2.00000
6 -21.4419 2.00000
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25 -11.8267 2.00000
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27 -11.2004 2.00000
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96 -5.1364 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27719.22649-33097.27179 27089.58150 46.19186 -42.33780 -157.24372
Hartree 32131.11155-26833.08091 31130.34798 42.80883 -45.86317 -98.80030
E(xc) -1327.78764 -1329.46374 -1327.26040 0.03534 0.03980 -0.21098
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augment -27.55726 -17.18062 -24.96307 0.44819 0.12899 5.48799
Kinetic 4551.31221 4555.85378 4513.12053 10.47493 -1.66552 18.47597
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2320885 -17.9629578 -20.7080763 -0.7798858 -0.0528856 -1.3393554
in kB -2.4620667 -13.6834123 -15.7745261 -0.5940836 -0.0402860 -1.0202636
external PRESSURE = -10.6400017 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.258E+02 0.616E+03 0.504E+02 -.494E+02 -.636E+03 -.566E+02 0.236E+02 0.208E+02 0.614E+01 -.630E-04 0.257E-02 0.286E-06
0.261E+02 0.619E+03 -.502E+02 -.499E+02 -.640E+03 0.567E+02 0.238E+02 0.209E+02 -.653E+01 -.837E-04 0.208E-02 -.266E-03
-.474E+02 -.450E+03 0.759E+01 0.700E+02 0.471E+03 -.141E+02 -.226E+02 -.208E+02 0.645E+01 -.571E-04 -.443E-02 -.266E-03
0.708E+01 -.204E+03 -.138E+02 -.101E+02 0.198E+03 -.320E+01 0.301E+01 0.642E+01 0.170E+02 0.535E-04 -.482E-02 0.548E-03
0.260E+02 0.619E+03 0.505E+02 -.497E+02 -.640E+03 -.570E+02 0.237E+02 0.210E+02 0.649E+01 -.597E-04 0.199E-02 0.800E-04
0.259E+02 0.615E+03 -.505E+02 -.494E+02 -.636E+03 0.566E+02 0.236E+02 0.207E+02 -.606E+01 -.810E-04 0.240E-02 0.201E-03
0.402E+02 -.852E+02 0.315E+02 -.454E+02 0.861E+02 -.360E+02 0.512E+01 -.847E+00 0.451E+01 -.137E-04 -.712E-03 -.817E-05
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.353E+02 -.526E+01 0.807E+00 -.466E+01 -.170E-04 0.424E-03 0.342E-05
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.849E+00 0.470E+01 -.649E-05 0.331E-03 -.265E-04
0.421E+02 -.851E+02 -.288E+02 -.472E+02 0.861E+02 0.333E+02 0.512E+01 -.103E+01 -.449E+01 -.795E-04 -.692E-03 0.628E-04
0.450E+02 -.118E+03 -.164E+02 -.516E+02 0.124E+03 0.160E+02 0.621E+01 -.574E+01 0.386E+00 -.136E-03 -.717E-03 0.763E-04
-.415E+02 0.108E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.528E+01 0.827E+00 -.470E+01 0.139E-04 0.323E-03 0.410E-05
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.819E+00 0.466E+01 -.307E-04 0.419E-03 0.473E-04
-.431E+02 -.115E+03 0.171E+02 0.491E+02 0.121E+03 -.169E+02 -.603E+01 -.545E+01 -.268E+00 0.986E-04 -.767E-03 -.638E-04
0.380E+02 -.818E+02 0.300E+02 -.432E+02 0.828E+02 -.344E+02 0.516E+01 -.936E+00 0.439E+01 -.790E-04 -.682E-03 -.552E-04
-.411E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.809E+00 -.467E+01 -.335E-04 0.423E-03 -.678E-05
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.109E+03 -.359E+02 -.529E+01 0.839E+00 0.470E+01 -.264E-04 0.330E-03 -.949E-05
0.348E+02 -.844E+02 -.329E+02 -.399E+02 0.854E+02 0.374E+02 0.507E+01 -.921E+00 -.444E+01 -.107E-04 -.698E-03 -.247E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.842E+00 -.470E+01 -.298E-04 0.326E-03 -.313E-04
-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.352E+02 -.527E+01 0.809E+00 0.466E+01 -.883E-04 0.420E-03 0.961E-04
0.105E+02 -.141E+03 -.824E+01 -.111E+02 0.148E+03 0.875E+01 0.597E+00 -.692E+01 -.494E+00 -.118E-03 -.183E-02 0.125E-03
0.547E+01 -.487E+03 -.468E+01 -.461E+01 0.484E+03 0.395E+01 -.883E+00 0.282E+01 0.751E+00 -.149E-03 -.561E-02 0.204E-03
-.205E+03 -.745E+03 -.528E+02 0.246E+03 0.758E+03 0.463E+02 -.408E+02 -.129E+02 0.649E+01 0.568E-04 -.591E-02 0.107E-02
-.522E+02 -.771E+03 0.322E+03 0.631E+02 0.789E+03 -.364E+03 -.109E+02 -.180E+02 0.426E+02 -.440E-03 -.564E-02 -.114E-02
0.506E+02 -.777E+03 -.324E+03 -.605E+02 0.795E+03 0.367E+03 0.995E+01 -.181E+02 -.431E+02 0.482E-03 -.525E-02 0.108E-02
0.203E+03 -.744E+03 0.563E+02 -.244E+03 0.757E+03 -.508E+02 0.411E+02 -.127E+02 -.562E+01 0.664E-04 -.604E-02 -.663E-03
0.196E+03 -.700E+03 -.192E+03 -.208E+03 0.706E+03 0.203E+03 0.122E+02 -.559E+01 -.114E+02 -.876E-02 -.930E-03 0.907E-02
-.207E+03 -.681E+03 0.209E+03 0.220E+03 0.684E+03 -.220E+03 -.124E+02 -.282E+01 0.115E+02 0.836E-02 0.127E-03 -.807E-02
-----------------------------------------------------------------------------------------------
-.751E+02 -.137E+01 0.901E+00 0.284E-13 0.159E-11 0.341E-12 0.751E+02 0.136E+01 -.921E+00 -.159E-02 -.613E-01 0.186E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49691 7.76654 0.68718 0.000826 -0.000646 0.004477
6.49867 9.75118 4.81978 0.000388 0.001534 -0.000676
0.74853 7.76721 2.09398 -0.000814 -0.000298 -0.003899
0.75077 9.69766 3.44716 0.001149 0.003600 0.001208
6.54060 13.69290 4.71191 -0.003521 0.023364 0.013397
0.79227 13.60331 3.34674 0.002455 0.025655 -0.008715
6.50754 11.59794 0.70457 0.008805 0.016995 -0.003193
6.46941 5.79595 4.78959 -0.000194 -0.002896 0.002948
0.75956 11.60300 2.09261 0.001518 0.007959 -0.000022
0.72230 5.77960 3.40569 0.001662 -0.002804 -0.004167
2.64821 16.64574 5.65026 0.133571 0.218941 -0.224591
6.49607 7.78294 6.11464 -0.000739 0.000815 0.003039
6.50648 9.70050 10.17596 -0.000825 -0.000880 -0.002829
0.74936 7.78463 7.51158 0.001566 0.002189 -0.007870
0.75801 9.75734 8.80015 0.001488 0.007185 0.005703
6.50731 13.59293 10.28295 0.031834 0.042311 0.009277
0.75216 13.69207 8.91455 0.007186 0.064089 -0.042276
6.51152 11.74817 6.10021 0.000747 0.002801 0.024492
6.46897 5.77698 10.21660 0.001267 -0.002390 0.003284
0.75578 11.75207 7.51345 0.004092 0.007512 -0.016669
0.72171 5.79644 8.83248 0.001114 -0.004812 -0.001287
2.66373 7.76532 0.68731 0.000806 0.000178 0.006042
2.66976 9.74605 4.81607 -0.002564 0.014585 0.002735
4.58036 7.76378 2.09164 0.000000 -0.000880 -0.004007
4.58614 9.69369 3.44358 -0.003588 0.003881 0.001640
2.72505 13.65799 4.69783 -0.008976 -0.137013 -0.085155
4.63755 13.59750 3.33071 0.003887 0.013878 -0.018267
2.67247 11.59568 0.71021 -0.005402 -0.000745 0.004841
2.63907 5.79355 4.78912 0.000310 -0.002028 0.001944
4.59435 11.59693 2.08619 0.001395 0.007864 -0.008107
4.55434 5.77643 3.40316 0.000956 -0.000856 -0.000836
2.66555 7.77989 6.11487 0.004601 0.006892 0.003073
2.67014 9.70029 10.17867 0.001238 -0.001206 -0.003693
4.58110 7.78492 7.51331 0.000440 0.002514 -0.003827
4.58830 9.75581 8.80621 -0.000961 0.000662 0.006257
2.66136 13.58766 10.29410 -0.001690 0.031343 0.027573
4.57217 13.65231 8.93377 0.007037 -0.036951 0.029125
2.67547 11.73534 6.10929 -0.001490 0.013444 0.019698
2.63629 5.77585 10.21751 0.001101 -0.003085 0.002384
4.59505 11.74265 7.50805 -0.006119 -0.013386 -0.023839
4.55256 5.79618 8.83396 0.001907 -0.003415 -0.001667
4.62848 16.66756 8.02872 0.157069 0.114908 0.053958
2.79135 15.03103 5.61220 -0.035167 -0.071158 0.074550
0.85434 14.93050 2.30748 -0.007130 -0.012346 0.012011
2.55460 4.49869 5.86939 0.002370 0.002493 -0.001855
0.63742 4.47144 2.34117 0.003164 0.001059 0.000802
2.76540 14.90659 0.49936 0.002813 -0.022201 -0.023110
0.85806 15.10422 8.04383 0.356987 -0.415089 0.059636
2.55290 4.46835 0.44545 0.002140 0.001505 -0.002504
0.63895 4.50460 7.74845 0.000985 0.000334 0.001568
6.45696 15.08927 5.60564 -0.006372 -0.036156 -0.014857
4.70233 14.91129 2.28005 -0.004667 -0.009893 0.013486
6.38594 4.50260 5.87164 0.001623 0.000447 -0.002215
4.47042 4.46743 2.33971 0.001382 0.001391 0.002145
6.60597 14.92048 0.48166 0.005607 -0.020316 -0.035152
4.53111 15.04723 8.04859 -0.001513 -0.064450 -0.007568
6.38636 4.47006 0.44527 0.002168 0.001434 -0.002876
4.46992 4.50522 7.74902 0.002159 0.000249 0.001190
0.08969 15.02041 1.65345 0.002821 -0.006106 0.010196
7.14676 4.41993 6.52395 0.001732 -0.000025 -0.001844
1.39627 4.38368 1.68912 0.000371 0.001022 -0.000098
2.00186 15.02181 1.14927 -0.001118 0.002388 0.005880
0.12921 15.74062 8.01628 -0.403187 0.309728 0.014230
7.14428 4.38527 1.09909 0.000967 0.001337 -0.002434
1.40013 4.42022 7.09714 0.002939 -0.000438 -0.001172
7.20251 15.72340 5.61956 -0.004486 0.008564 -0.015337
3.92691 15.01390 1.63935 0.001776 -0.000610 0.013976
3.31476 4.41583 6.52218 0.002807 0.001749 -0.001255
5.22848 4.38108 1.68646 0.001136 0.002440 0.001924
5.83963 15.02197 1.13422 -0.016610 0.009287 0.015298
3.31189 4.38152 1.09755 0.000721 0.001642 -0.000812
5.23124 4.42222 7.09744 0.002015 -0.000339 0.000497
3.51207 18.35821 6.93700 -0.034788 0.357232 0.018571
3.60318 17.33354 6.86252 -0.015455 -0.432171 0.020735
6.19597 17.02510 7.81734 -0.186616 -0.042201 0.026136
3.00201 17.22228 4.19532 -0.075818 -0.057208 0.215624
4.30535 17.25022 9.48332 0.024749 -0.029508 -0.087494
1.07837 16.98633 5.82744 -0.006442 -0.011314 -0.045998
3.23665 20.09235 7.23004 0.006060 0.028756 -0.010109
4.42940 20.14720 6.13145 0.026343 0.077669 -0.013267
-----------------------------------------------------------------------------------
total drift: -0.032338 -0.065082 -0.018863
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4115136784 eV
energy without entropy= -444.3907043430 energy(sigma->0) = -444.40457723
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.723 0.925 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.705 0.925 0.162 1.792
6 0.709 0.927 0.150 1.786
7 0.725 0.939 0.059 1.724
8 0.706 0.916 0.148 1.770
9 0.725 0.939 0.059 1.723
10 0.706 0.917 0.148 1.772
11 0.628 0.953 0.482 2.063
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.924 0.061 1.708
16 0.709 0.928 0.150 1.787
17 0.704 0.923 0.161 1.788
18 0.725 0.919 0.055 1.700
19 0.706 0.917 0.148 1.772
20 0.725 0.918 0.055 1.699
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.061 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.919 0.166 1.789
27 0.709 0.929 0.152 1.790
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.710 0.930 0.151 1.790
37 0.704 0.919 0.166 1.789
38 0.724 0.920 0.056 1.700
39 0.706 0.918 0.148 1.772
40 0.724 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.627 0.952 0.481 2.060
43 1.236 2.979 0.005 4.220
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.244 2.946 0.010 4.200
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.195
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.235 2.978 0.005 4.219
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.150 0.006 0.000 0.157
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.148 0.004 0.000 0.152
74 0.959 2.268 0.008 3.235
75 1.472 3.751 0.005 5.228
76 1.474 3.747 0.006 5.227
77 1.474 3.749 0.006 5.229
78 1.472 3.754 0.005 5.231
79 1.503 3.556 0.004 5.063
80 1.505 3.544 0.004 5.054
--------------------------------------------------
tot 61.83 110.39 5.00 177.21
total amount of memory used by VASP MPI-rank0 810237. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9222. 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): 827.341
User time (sec): 825.469
System time (sec): 1.872
Elapsed time (sec): 827.428
Maximum memory used (kb): 1595200.
Average memory used (kb): N/A
Minor page faults: 182761
Major page faults: 0
Voluntary context switches: 8713