iterations/neb0_image01_iter27_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 14:13:07
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 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.854 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 0.345 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 1 2.36 35 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 1.67 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 0.434- 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 56 1.62 75 1.62 74 1.69
43 0.364 0.594 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 0.597 0.742- 63 0.96 17 1.67
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 0.177 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 0.621 0.740- 48 0.96
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 42 1.69 11 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 0.795 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)
0.847818120 0.306660440 0.063406540
0.848046030 0.385023050 0.444745320
0.097683090 0.306686700 0.193221740
0.097969930 0.382910020 0.318082470
0.853513480 0.540662010 0.434792020
0.103387560 0.537124350 0.308826100
0.849202770 0.457943230 0.065006770
0.844233530 0.228852510 0.441955700
0.099122290 0.458142550 0.193094190
0.094259470 0.228206050 0.314256710
0.345423330 0.657257730 0.521395750
0.847712320 0.307307730 0.564224130
0.849066260 0.383022830 0.938981710
0.097792270 0.307374350 0.693128810
0.098917330 0.385264740 0.812024580
0.849139910 0.536717740 0.948839580
0.098162810 0.540617310 0.822616620
0.849725030 0.463873780 0.562885460
0.844174020 0.228103200 0.942726580
0.098619510 0.464029420 0.693318440
0.094183370 0.228872180 0.815007180
0.347607280 0.306612150 0.063418190
0.348391330 0.384821660 0.444400980
0.597717820 0.306551920 0.193007300
0.598472510 0.382753100 0.317753660
0.355618400 0.539317310 0.433527740
0.605173510 0.536894180 0.307341640
0.348754090 0.457855850 0.065531030
0.344389310 0.228757670 0.441912030
0.599544110 0.457901590 0.192504090
0.594323720 0.228082660 0.314025180
0.347842970 0.307187450 0.564244190
0.348442560 0.383015650 0.939236060
0.597816110 0.307386380 0.693287180
0.598750790 0.385207660 0.812583930
0.347288460 0.536504270 0.949871750
0.596626100 0.539067290 0.824350720
0.349134210 0.463372180 0.563729650
0.344025710 0.228058270 0.942811610
0.599637290 0.463662020 0.692813530
0.594090100 0.228860910 0.815145270
0.603908190 0.658110660 0.740826620
0.364387100 0.593517920 0.517812600
0.111484540 0.589528600 0.212924080
0.333367150 0.177630940 0.541591390
0.083180700 0.176554380 0.216030050
0.360888680 0.588584350 0.046082920
0.111598360 0.596565020 0.742135010
0.333142300 0.176432490 0.041102720
0.083382270 0.177863880 0.714982850
0.842613600 0.595801300 0.517276830
0.613623380 0.588773980 0.210409930
0.833337100 0.177785110 0.541797830
0.583370020 0.176397620 0.215897340
0.862053030 0.589134760 0.044450910
0.591282520 0.594145800 0.742672170
0.833391640 0.176500930 0.041085980
0.583305520 0.177887850 0.715036230
0.011701010 0.593077970 0.152567080
0.932622620 0.174519870 0.601990890
0.182210450 0.173089580 0.155861560
0.261237060 0.593132480 0.106042670
0.017274780 0.621366980 0.739768940
0.932300240 0.173151810 0.101415840
0.182713290 0.174532080 0.654882980
0.939907830 0.620833230 0.518521020
0.512442310 0.592821870 0.151271730
0.432567140 0.174358520 0.601828200
0.682296810 0.172987310 0.155618880
0.762045450 0.593142740 0.104655010
0.432189880 0.173003920 0.101276440
0.682657690 0.174610520 0.654910960
0.458296310 0.724817410 0.640090870
0.470220710 0.684337600 0.633231810
0.808653340 0.672240430 0.721340520
0.391825060 0.679998670 0.387152230
0.561821000 0.681126870 0.875091320
0.140522150 0.670713870 0.537741260
0.422405300 0.793352510 0.667117800
0.578017310 0.795480380 0.565725700
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)
0.84781812 0.30666044 0.06340654
0.84804603 0.38502305 0.44474532
0.09768309 0.30668670 0.19322174
0.09796993 0.38291002 0.31808247
0.85351348 0.54066201 0.43479202
0.10338756 0.53712435 0.30882610
0.84920277 0.45794323 0.06500677
0.84423353 0.22885251 0.44195570
0.09912229 0.45814255 0.19309419
0.09425947 0.22820605 0.31425671
0.34542333 0.65725773 0.52139575
0.84771232 0.30730773 0.56422413
0.84906626 0.38302283 0.93898171
0.09779227 0.30737435 0.69312881
0.09891733 0.38526474 0.81202458
0.84913991 0.53671774 0.94883958
0.09816281 0.54061731 0.82261662
0.84972503 0.46387378 0.56288546
0.84417402 0.22810320 0.94272658
0.09861951 0.46402942 0.69331844
0.09418337 0.22887218 0.81500718
0.34760728 0.30661215 0.06341819
0.34839133 0.38482166 0.44440098
0.59771782 0.30655192 0.19300730
0.59847251 0.38275310 0.31775366
0.35561840 0.53931731 0.43352774
0.60517351 0.53689418 0.30734164
0.34875409 0.45785585 0.06553103
0.34438931 0.22875767 0.44191203
0.59954411 0.45790159 0.19250409
0.59432372 0.22808266 0.31402518
0.34784297 0.30718745 0.56424419
0.34844256 0.38301565 0.93923606
0.59781611 0.30738638 0.69328718
0.59875079 0.38520766 0.81258393
0.34728846 0.53650427 0.94987175
0.59662610 0.53906729 0.82435072
0.34913421 0.46337218 0.56372965
0.34402571 0.22805827 0.94281161
0.59963729 0.46366202 0.69281353
0.59409010 0.22886091 0.81514527
0.60390819 0.65811066 0.74082662
0.36438710 0.59351792 0.51781260
0.11148454 0.58952860 0.21292408
0.33336715 0.17763094 0.54159139
0.08318070 0.17655438 0.21603005
0.36088868 0.58858435 0.04608292
0.11159836 0.59656502 0.74213501
0.33314230 0.17643249 0.04110272
0.08338227 0.17786388 0.71498285
0.84261360 0.59580130 0.51727683
0.61362338 0.58877398 0.21040993
0.83333710 0.17778511 0.54179783
0.58337002 0.17639762 0.21589734
0.86205303 0.58913476 0.04445091
0.59128252 0.59414580 0.74267217
0.83339164 0.17650093 0.04108598
0.58330552 0.17788785 0.71503623
0.01170101 0.59307797 0.15256708
0.93262262 0.17451987 0.60199089
0.18221045 0.17308958 0.15586156
0.26123706 0.59313248 0.10604267
0.01727478 0.62136698 0.73976894
0.93230024 0.17315181 0.10141584
0.18271329 0.17453208 0.65488298
0.93990783 0.62083323 0.51852102
0.51244231 0.59282187 0.15127173
0.43256714 0.17435852 0.60182820
0.68229681 0.17298731 0.15561888
0.76204545 0.59314274 0.10465501
0.43218988 0.17300392 0.10127644
0.68265769 0.17461052 0.65491096
0.45829631 0.72481741 0.64009087
0.47022071 0.68433760 0.63323181
0.80865334 0.67224043 0.72134052
0.39182506 0.67999867 0.38715223
0.56182100 0.68112687 0.87509132
0.14052215 0.67071387 0.53774126
0.42240530 0.79335251 0.66711780
0.57801731 0.79548038 0.56572570
position of ions in cartesian coordinates (Angst):
6.49691504 7.76654364 0.68715316
6.49866153 9.75117077 4.81982067
0.74855529 7.76720870 2.09399423
0.75075337 9.69765575 3.44714243
6.54055915 13.69291420 4.71195417
0.79226921 13.60331871 3.34682874
6.50752575 11.59796183 0.70449527
6.46944596 5.79596444 4.78958883
0.75958402 11.60300985 2.09261194
0.72231974 5.77959206 3.40568167
2.64701352 16.64584072 5.65050131
6.49610428 7.78293703 6.11464360
6.50647966 9.70051280 10.17598893
0.74939194 7.78462426 7.51161713
0.75801339 9.75729186 8.80012150
6.50704404 13.59302083 10.28282123
0.75223143 13.69178212 8.91491019
6.51152788 11.74816013 6.10013608
6.46898993 5.77698726 10.21657306
0.75573117 11.75210190 7.51367220
0.72173658 5.79646261 8.83244471
2.66374935 7.76532063 0.68727941
2.66975760 9.74607033 4.81608896
4.58037143 7.76379524 2.09167029
4.58615469 9.69368156 3.44357903
2.72513936 13.65885806 4.69825284
4.63750512 13.59748938 3.33074126
2.67253747 11.59574883 0.71017681
2.63908972 5.79356250 4.78911557
4.59436647 11.59690725 2.08621687
4.55436210 5.77646706 3.40317252
2.66555546 7.77989080 6.11486099
2.67015018 9.70033096 10.17874538
4.58112463 7.78492894 7.51333342
4.58828718 9.75584624 8.80618332
2.66130620 13.58761444 10.29400712
4.57200547 13.65252600 8.93370308
2.67545036 11.73545651 6.10928479
2.63630342 5.77584936 10.21749455
4.59508052 11.74279705 7.50820036
4.55257185 5.79617718 8.83394123
4.62780885 16.66744220 8.02853070
2.79233479 15.03155355 5.61166978
0.85431718 14.93051923 2.30751362
2.55462581 4.49871671 5.86936671
0.63742202 4.47145154 2.34117382
2.76552604 14.90660496 0.49941259
0.85518939 15.10872501 8.04271006
2.55290276 4.46836453 0.44544086
0.63896667 4.50461620 7.74845504
6.45703228 15.08938288 5.60586350
4.70225732 14.91140757 2.28026712
6.38594553 4.50262125 5.87160395
4.47042280 4.46748140 2.33973561
6.60599857 14.92054476 0.48172607
4.53105708 15.04745536 8.04853140
6.38636348 4.47009785 0.44525945
4.46992853 4.50522327 7.74903353
0.08966601 15.02041128 1.65340911
7.14678040 4.41992513 6.52393179
1.39629690 4.38370132 1.68911225
2.00188571 15.02179181 1.14921199
0.13237837 15.73686441 8.01706834
7.14430997 4.38527737 1.09906983
1.40015021 4.42023436 7.09713712
7.20260769 15.72334655 5.61934711
3.92689667 15.01392524 1.63937107
3.31480525 4.41583875 6.52216868
5.22850868 4.38111121 1.68648226
5.83963049 15.02205166 1.13417355
3.31191427 4.38153188 1.09755911
5.23127414 4.42222095 7.09744035
3.51197045 18.35687069 6.93683118
3.60334832 17.33167093 6.86249777
6.19679141 17.02529558 7.81735476
3.00259462 17.22178232 4.19566938
4.30529051 17.25035533 9.48359216
1.07683529 16.98663361 5.82764185
3.23693405 20.09260434 7.22972905
4.42940445 20.14649520 6.13091650
--------------------------------------------------------------------------------------------------------
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 810239. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9224. 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 2364
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) : 0.2088373E+04 (-0.1160642E+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 = 21711.53982311
-Hartree energ DENC = -35895.16701222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69515070
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00245202
eigenvalues EBANDS = -537.78474370
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.37302279 eV
energy without entropy = 2088.37057077 energy(sigma->0) = 2088.37220545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229601E+04 (-0.2142098E+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 = 21711.53982311
-Hartree energ DENC = -35895.16701222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69515070
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00660665
eigenvalues EBANDS = -2767.38989510
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.22797398 eV
energy without entropy = -141.23458064 energy(sigma->0) = -141.23017620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3207121E+03 (-0.3171482E+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 = 21711.53982311
-Hartree energ DENC = -35895.16701222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69515070
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00061478
eigenvalues EBANDS = -3088.09476552
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.94006584 eV
energy without entropy = -461.93945106 energy(sigma->0) = -461.93986091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1345039E+02 (-0.1322565E+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 = 21711.53982311
-Hartree energ DENC = -35895.16701222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69515070
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00408783
eigenvalues EBANDS = -3101.54168551
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.39045887 eV
energy without entropy = -475.38637104 energy(sigma->0) = -475.38909626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4828394E+00 (-0.4825046E+00)
number of electron 325.9999931 magnetization
augmentation part 12.3845724 magnetization
Broyden mixing:
rms(total) = 0.43511E+01 rms(broyden)= 0.43480E+01
rms(prec ) = 0.45609E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.53982311
-Hartree energ DENC = -35895.16701222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69515070
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00573494
eigenvalues EBANDS = -3102.02287783
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.87329831 eV
energy without entropy = -475.86756337 energy(sigma->0) = -475.87138666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1703858E+02 (-0.2416747E+02)
number of electron 325.9999901 magnetization
augmentation part 7.9002181 magnetization
Broyden mixing:
rms(total) = 0.40996E+01 rms(broyden)= 0.40976E+01
rms(prec ) = 0.44907E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5419
0.5419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.53982311
-Hartree energ DENC = -36278.96687614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.19372929
PAW double counting = 19948.49953838 -19280.19446430
entropy T*S EENTRO = 0.05380482
eigenvalues EBANDS = -2721.84214987
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.83472051 eV
energy without entropy = -458.88852533 energy(sigma->0) = -458.85265545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) : 0.9010155E+01 (-0.4081045E+01)
number of electron 325.9999952 magnetization
augmentation part 9.4031701 magnetization
Broyden mixing:
rms(total) = 0.19740E+01 rms(broyden)= 0.19716E+01
rms(prec ) = 0.20711E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7737
1.1533 0.3940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.53982311
-Hartree energ DENC = -36320.42772829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57553045
PAW double counting = 23608.23211177 -22937.85401505
entropy T*S EENTRO = -0.02978629
eigenvalues EBANDS = -2671.74237514
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.82456524 eV
energy without entropy = -449.79477895 energy(sigma->0) = -449.81463648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.4452520E+01 (-0.8396113E+00)
number of electron 325.9999948 magnetization
augmentation part 9.5136365 magnetization
Broyden mixing:
rms(total) = 0.11271E+01 rms(broyden)= 0.11269E+01
rms(prec ) = 0.12253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1234
0.4314 0.9337 2.0049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.53982311
-Hartree energ DENC = -36363.10176887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.10170656
PAW double counting = 29024.74286297 -28355.09307858
entropy T*S EENTRO = -0.01397601
eigenvalues EBANDS = -2628.42948873
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37204534 eV
energy without entropy = -445.35806934 energy(sigma->0) = -445.36738667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.1189538E+01 (-0.2509099E+01)
number of electron 325.9999903 magnetization
augmentation part 8.8943307 magnetization
Broyden mixing:
rms(total) = 0.99485E+00 rms(broyden)= 0.98725E+00
rms(prec ) = 0.10349E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9179
2.0058 0.9628 0.4035 0.2997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.53982311
-Hartree energ DENC = -36399.04897464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.55884610
PAW double counting = 34711.53961116 -34042.98549972
entropy T*S EENTRO = 0.02675950
eigenvalues EBANDS = -2599.07402283
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.56158312 eV
energy without entropy = -446.58834262 energy(sigma->0) = -446.57050295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.5383889E+00 (-0.1398042E+00)
number of electron 325.9999905 magnetization
augmentation part 8.8608517 magnetization
Broyden mixing:
rms(total) = 0.89507E+00 rms(broyden)= 0.89480E+00
rms(prec ) = 0.94248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9726
1.7536 0.9756 0.4408 0.8465 0.8465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.53982311
-Hartree energ DENC = -36399.15643679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.67774713
PAW double counting = 34832.38240885 -34163.62776481
entropy T*S EENTRO = 0.02946787
eigenvalues EBANDS = -2598.75031373
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.02319417 eV
energy without entropy = -446.05266204 energy(sigma->0) = -446.03301679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1192659E+01 (-0.1968281E+00)
number of electron 325.9999909 magnetization
augmentation part 8.9737728 magnetization
Broyden mixing:
rms(total) = 0.55960E+00 rms(broyden)= 0.55933E+00
rms(prec ) = 0.59681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1120
1.7022 1.7022 1.3710 0.8743 0.4480 0.5742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.53982311
-Hartree energ DENC = -36393.65162795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.79614140
PAW double counting = 33922.26708901 -33252.76811561
entropy T*S EENTRO = 0.00325332
eigenvalues EBANDS = -2602.89897293
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83053546 eV
energy without entropy = -444.83378877 energy(sigma->0) = -444.83161989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1936990E+00 (-0.7498911E+00)
number of electron 325.9999963 magnetization
augmentation part 9.7592072 magnetization
Broyden mixing:
rms(total) = 0.13892E+01 rms(broyden)= 0.13782E+01
rms(prec ) = 0.15208E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9949
2.3528 1.0802 1.0802 0.8414 0.8414 0.4281 0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.53982311
-Hartree energ DENC = -36405.34721670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.91325397
PAW double counting = 33893.70455107 -33223.78729238
entropy T*S EENTRO = 0.01802753
eigenvalues EBANDS = -2591.94725527
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.02423448 eV
energy without entropy = -445.04226201 energy(sigma->0) = -445.03024366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.5978489E+00 (-0.5920217E+00)
number of electron 325.9999910 magnetization
augmentation part 9.0176294 magnetization
Broyden mixing:
rms(total) = 0.37646E+00 rms(broyden)= 0.34828E+00
rms(prec ) = 0.38680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9299
2.3771 1.1389 1.1389 0.7417 0.7417 0.6061 0.4485 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.53982311
-Hartree energ DENC = -36405.24561493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01920328
PAW double counting = 34666.94275336 -33997.31505988
entropy T*S EENTRO = 0.01319092
eigenvalues EBANDS = -2592.26255565
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42638559 eV
energy without entropy = -444.43957651 energy(sigma->0) = -444.43078256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.5878238E-01 (-0.1402999E-01)
number of electron 325.9999910 magnetization
augmentation part 8.9967692 magnetization
Broyden mixing:
rms(total) = 0.33843E+00 rms(broyden)= 0.33723E+00
rms(prec ) = 0.37672E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9463
2.3183 1.3379 0.8414 0.8414 1.0529 0.6933 0.6933 0.4231 0.3154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.53982311
-Hartree energ DENC = -36408.07514774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96069026
PAW double counting = 34683.69080546 -34014.06233913
entropy T*S EENTRO = 0.01844800
eigenvalues EBANDS = -2589.43932213
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48516797 eV
energy without entropy = -444.50361597 energy(sigma->0) = -444.49131730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1096685E+00 (-0.1981341E-02)
number of electron 325.9999917 magnetization
augmentation part 9.0973903 magnetization
Broyden mixing:
rms(total) = 0.12757E+00 rms(broyden)= 0.12654E+00
rms(prec ) = 0.14209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0088
2.3856 1.4541 1.4541 0.9476 0.9476 0.8148 0.8148 0.4310 0.5333 0.3052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.53982311
-Hartree energ DENC = -36411.91188645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97781406
PAW double counting = 34669.90822487 -34000.24556457
entropy T*S EENTRO = -0.02864523
eigenvalues EBANDS = -2585.49713948
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37549948 eV
energy without entropy = -444.34685425 energy(sigma->0) = -444.36595107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1035254E-01 (-0.1002232E-02)
number of electron 325.9999918 magnetization
augmentation part 9.1086781 magnetization
Broyden mixing:
rms(total) = 0.10753E+00 rms(broyden)= 0.10740E+00
rms(prec ) = 0.12010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0819
2.6250 1.7146 1.7146 1.1021 0.8514 0.8514 0.8377 0.8377 0.4294 0.6304
0.3068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.53982311
-Hartree energ DENC = -36415.49465060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07992388
PAW double counting = 34744.16543576 -34074.52487935
entropy T*S EENTRO = -0.02821910
eigenvalues EBANDS = -2582.00515992
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38585201 eV
energy without entropy = -444.35763292 energy(sigma->0) = -444.37644565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.6365021E-02 (-0.1769031E-01)
number of electron 325.9999923 magnetization
augmentation part 9.1769811 magnetization
Broyden mixing:
rms(total) = 0.73705E-01 rms(broyden)= 0.71173E-01
rms(prec ) = 0.78490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0846
2.5491 2.1193 1.4788 1.4788 0.8625 0.8625 0.8899 0.8899 0.5739 0.5739
0.4289 0.3073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.53982311
-Hartree energ DENC = -36422.66176172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23832875
PAW double counting = 34831.14499034 -34161.52434326
entropy T*S EENTRO = -0.01972573
eigenvalues EBANDS = -2574.99140273
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39221703 eV
energy without entropy = -444.37249130 energy(sigma->0) = -444.38564179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.6294446E-02 (-0.4289799E-03)
number of electron 325.9999922 magnetization
augmentation part 9.1644860 magnetization
Broyden mixing:
rms(total) = 0.37622E-01 rms(broyden)= 0.37617E-01
rms(prec ) = 0.41568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0546
2.6604 1.8805 1.4770 1.4770 0.9477 0.9477 0.8461 0.8461 0.4292 0.6243
0.6243 0.6428 0.3071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.53982311
-Hartree energ DENC = -36423.60531106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25565464
PAW double counting = 34838.07861267 -34168.46956695
entropy T*S EENTRO = -0.01878216
eigenvalues EBANDS = -2574.06081593
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39851148 eV
energy without entropy = -444.37972932 energy(sigma->0) = -444.39225076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.3214488E-03 (-0.1553094E-03)
number of electron 325.9999921 magnetization
augmentation part 9.1557680 magnetization
Broyden mixing:
rms(total) = 0.19100E-01 rms(broyden)= 0.19042E-01
rms(prec ) = 0.21368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0965
2.4737 1.8899 1.8899 1.2983 1.1530 1.1530 0.9801 0.9801 0.8111 0.8111
0.4291 0.5875 0.5875 0.3072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.53982311
-Hartree energ DENC = -36424.34057765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28333615
PAW double counting = 34854.35577326 -34184.75754530
entropy T*S EENTRO = -0.01955072
eigenvalues EBANDS = -2573.34132308
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39819003 eV
energy without entropy = -444.37863931 energy(sigma->0) = -444.39167312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1107266E-02 (-0.6751194E-04)
number of electron 325.9999921 magnetization
augmentation part 9.1487022 magnetization
Broyden mixing:
rms(total) = 0.44346E-02 rms(broyden)= 0.40641E-02
rms(prec ) = 0.51360E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1415
2.6303 1.9195 1.9195 1.8337 1.2335 1.2335 0.9273 0.9273 1.0100 0.7897
0.7897 0.5858 0.5858 0.4291 0.3072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.53982311
-Hartree energ DENC = -36425.32520463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30135132
PAW double counting = 34859.88866107 -34190.29458104
entropy T*S EENTRO = -0.02059640
eigenvalues EBANDS = -2572.37062493
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39929730 eV
energy without entropy = -444.37870090 energy(sigma->0) = -444.39243183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1086997E-02 (-0.2079712E-04)
number of electron 325.9999921 magnetization
augmentation part 9.1497457 magnetization
Broyden mixing:
rms(total) = 0.60463E-02 rms(broyden)= 0.60439E-02
rms(prec ) = 0.69265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1992
3.1653 2.5963 1.8698 1.8698 1.1608 1.1608 0.8953 0.8953 1.0185 1.0185
0.8112 0.8112 0.5892 0.5892 0.4291 0.3072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.53982311
-Hartree energ DENC = -36425.96119366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30857759
PAW double counting = 34854.50181243 -34184.90476420
entropy T*S EENTRO = -0.02043531
eigenvalues EBANDS = -2571.74607845
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40038429 eV
energy without entropy = -444.37994898 energy(sigma->0) = -444.39357252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1057489E-02 (-0.1648677E-04)
number of electron 325.9999921 magnetization
augmentation part 9.1523780 magnetization
Broyden mixing:
rms(total) = 0.11599E-01 rms(broyden)= 0.11583E-01
rms(prec ) = 0.12853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1818
2.9707 2.3797 1.9081 1.9081 1.2923 1.1482 1.1482 0.9655 0.9655 0.9392
0.9392 0.8066 0.8066 0.4291 0.5879 0.5879 0.3072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.53982311
-Hartree energ DENC = -36426.95077912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31569873
PAW double counting = 34850.88188330 -34181.28688933
entropy T*S EENTRO = -0.01990903
eigenvalues EBANDS = -2570.76314364
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40144178 eV
energy without entropy = -444.38153275 energy(sigma->0) = -444.39480544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1332252E-03 (-0.1535609E-04)
number of electron 325.9999921 magnetization
augmentation part 9.1476806 magnetization
Broyden mixing:
rms(total) = 0.23697E-02 rms(broyden)= 0.21314E-02
rms(prec ) = 0.24592E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1724
2.9751 2.4264 1.9329 1.9329 1.2178 1.2178 0.9703 0.9703 0.9710 0.9710
1.0874 0.8102 0.8102 0.8958 0.4291 0.5887 0.5887 0.3072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.53982311
-Hartree energ DENC = -36427.12746884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32014723
PAW double counting = 34854.23756029 -34184.64595752
entropy T*S EENTRO = -0.02088203
eigenvalues EBANDS = -2570.58667145
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40157501 eV
energy without entropy = -444.38069298 energy(sigma->0) = -444.39461433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.3314116E-03 (-0.4498239E-05)
number of electron 325.9999921 magnetization
augmentation part 9.1478342 magnetization
Broyden mixing:
rms(total) = 0.17146E-02 rms(broyden)= 0.17127E-02
rms(prec ) = 0.20102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2559
3.3860 2.6374 2.4625 1.8101 1.8101 0.9858 0.9858 1.1780 1.1780 1.0197
1.0197 1.0083 0.8136 0.8136 0.8399 0.3072 0.4291 0.5886 0.5886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.53982311
-Hartree energ DENC = -36427.41596256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32291727
PAW double counting = 34855.66584670 -34186.07453608
entropy T*S EENTRO = -0.02078885
eigenvalues EBANDS = -2570.30108020
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40190642 eV
energy without entropy = -444.38111756 energy(sigma->0) = -444.39497680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.4809167E-03 (-0.1048758E-04)
number of electron 325.9999921 magnetization
augmentation part 9.1460174 magnetization
Broyden mixing:
rms(total) = 0.28383E-02 rms(broyden)= 0.28168E-02
rms(prec ) = 0.30549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2681
4.0414 2.6561 2.1232 2.1232 1.3757 1.3757 1.2765 1.2765 0.9895 0.9895
0.9466 0.9466 0.8011 0.8011 0.8626 0.8626 0.3072 0.4291 0.5884 0.5884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.53982311
-Hartree energ DENC = -36428.03664520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32942137
PAW double counting = 34858.46272682 -34188.87250496
entropy T*S EENTRO = -0.02108930
eigenvalues EBANDS = -2569.68599338
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40238734 eV
energy without entropy = -444.38129804 energy(sigma->0) = -444.39535757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.8545172E-04 (-0.1966256E-05)
number of electron 325.9999921 magnetization
augmentation part 9.1474296 magnetization
Broyden mixing:
rms(total) = 0.86908E-03 rms(broyden)= 0.84397E-03
rms(prec ) = 0.94324E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3446
5.2853 2.6999 2.4793 1.9833 1.9833 1.2274 1.2274 1.0659 1.0659 0.9789
0.9789 1.0050 1.0050 0.9633 0.8078 0.8078 0.3072 0.4291 0.5885 0.5885
0.7596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.53982311
-Hartree energ DENC = -36428.14352863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32653648
PAW double counting = 34856.01897487 -34186.42755697
entropy T*S EENTRO = -0.02086676
eigenvalues EBANDS = -2569.57772908
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40247279 eV
energy without entropy = -444.38160602 energy(sigma->0) = -444.39551720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.5937208E-04 (-0.2085005E-05)
number of electron 325.9999921 magnetization
augmentation part 9.1472649 magnetization
Broyden mixing:
rms(total) = 0.95115E-03 rms(broyden)= 0.94780E-03
rms(prec ) = 0.10077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3324
5.6248 2.7238 2.2668 1.9327 1.9327 1.2533 1.2533 1.3399 1.0124 1.0124
0.9794 0.9794 0.3072 0.8057 0.8057 0.4291 0.9167 0.9167 0.5884 0.5884
0.8219 0.8219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.53982311
-Hartree energ DENC = -36428.26368945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32712959
PAW double counting = 34855.56931898 -34185.97775960
entropy T*S EENTRO = -0.02096205
eigenvalues EBANDS = -2569.45826694
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40253216 eV
energy without entropy = -444.38157011 energy(sigma->0) = -444.39554481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1782591E-04 (-0.3213587E-06)
number of electron 325.9999921 magnetization
augmentation part 9.1474369 magnetization
Broyden mixing:
rms(total) = 0.54163E-03 rms(broyden)= 0.54085E-03
rms(prec ) = 0.57591E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3907
6.0195 2.7143 2.7143 2.5844 1.7409 1.7409 1.0062 1.0062 1.1496 1.1496
0.9530 0.9530 1.0538 1.0538 0.8092 0.8092 0.9383 0.9383 0.3072 0.4291
0.5884 0.5884 0.7394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.53982311
-Hartree energ DENC = -36428.27907970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32646432
PAW double counting = 34854.63284361 -34185.04062026
entropy T*S EENTRO = -0.02092666
eigenvalues EBANDS = -2569.44292860
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40254999 eV
energy without entropy = -444.38162332 energy(sigma->0) = -444.39557443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.2834167E-04 (-0.7607857E-06)
number of electron 325.9999921 magnetization
augmentation part 9.1482496 magnetization
Broyden mixing:
rms(total) = 0.16974E-02 rms(broyden)= 0.16886E-02
rms(prec ) = 0.18747E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3852
6.1878 2.7362 2.6446 2.6446 1.7850 1.7850 1.0378 1.0378 1.1346 1.1346
1.2673 0.9696 0.9696 0.3072 0.4291 0.8062 0.8062 1.0430 0.5885 0.5885
0.8474 0.8474 0.8236 0.8236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.53982311
-Hartree energ DENC = -36428.30156548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32494692
PAW double counting = 34853.23050795 -34183.63688938
entropy T*S EENTRO = -0.02077814
eigenvalues EBANDS = -2569.42049751
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40257833 eV
energy without entropy = -444.38180018 energy(sigma->0) = -444.39565228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4825990E-05 (-0.2330783E-06)
number of electron 325.9999921 magnetization
augmentation part 9.1482496 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.53982311
-Hartree energ DENC = -36428.31451520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32523181
PAW double counting = 34853.36060615 -34183.76710739
entropy T*S EENTRO = -0.02083183
eigenvalues EBANDS = -2569.40766401
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40258315 eV
energy without entropy = -444.38175133 energy(sigma->0) = -444.39563921
--------------------------------------------------------------------------------------------------------
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 -89.5792 2 -89.6305 3 -89.5807 4 -89.5946 5 -89.7182
6 -89.7435 7 -89.4608 8 -89.9259 9 -89.4665 10 -89.9178
11 -90.5701 12 -89.5558 13 -89.5954 14 -89.5579 15 -89.6353
16 -89.7239 17 -89.7355 18 -89.5673 19 -89.9164 20 -89.5736
21 -89.9262 22 -89.5783 23 -89.6391 24 -89.5788 25 -89.5925
26 -89.8777 27 -89.6934 28 -89.4398 29 -89.9280 30 -89.4430
31 -89.9180 32 -89.5592 33 -89.5941 34 -89.5604 35 -89.6419
36 -89.6832 37 -89.8639 38 -89.5986 39 -89.9170 40 -89.5988
41 -89.9264 42 -90.5435 43 -76.6166 44 -76.5772 45 -76.7195
46 -76.7239 47 -76.5095 48 -76.3213 49 -76.7240 50 -76.7213
51 -76.3058 52 -76.5219 53 -76.7176 54 -76.7214 55 -76.5411
56 -76.5743 57 -76.7226 58 -76.7185 59 -39.7879 60 -40.0244
61 -40.0570 62 -39.7350 63 -40.4617 64 -40.0535 65 -40.0301
66 -40.1994 67 -39.6998 68 -40.0292 69 -40.0539 70 -39.7094
71 -40.0567 72 -40.0252 73 -38.7376 74 -68.4663 75 -80.8497
76 -80.5346 77 -80.5840 78 -81.0100 79 -80.0150 80 -79.7825
E-fermi : -0.5337 XC(G=0): -5.5702 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2657 2.00000
2 -25.1443 2.00000
3 -24.5855 2.00000
4 -24.5796 2.00000
5 -24.2262 2.00000
6 -21.4601 2.00000
7 -21.4168 2.00000
8 -21.3413 2.00000
9 -20.9419 2.00000
10 -20.9275 2.00000
11 -20.9273 2.00000
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14 -20.7715 2.00000
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17 -20.6739 2.00000
18 -20.6277 2.00000
19 -20.5639 2.00000
20 -20.4866 2.00000
21 -20.4257 2.00000
22 -20.1969 2.00000
23 -16.5364 2.00000
24 -12.1071 2.00000
25 -11.4416 2.00000
26 -11.1202 2.00000
27 -11.0310 2.00000
28 -10.7443 2.00000
29 -10.7266 2.00000
30 -10.4819 2.00000
31 -10.4236 2.00000
32 -10.2326 2.00000
33 -10.1983 2.00000
34 -10.0864 2.00000
35 -10.0702 2.00000
36 -9.9819 2.00000
37 -9.9782 2.00000
38 -9.8380 2.00000
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40 -9.7847 2.00000
41 -9.5079 2.00000
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49 -8.8314 2.00000
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51 -8.6180 2.00000
52 -8.4873 2.00000
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55 -8.1472 2.00000
56 -8.0286 2.00000
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60 -7.5519 2.00000
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62 -7.4360 2.00000
63 -7.3739 2.00000
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65 -7.1074 2.00000
66 -7.0644 2.00000
67 -6.9735 2.00000
68 -6.8752 2.00000
69 -6.8704 2.00000
70 -6.7839 2.00000
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72 -6.6651 2.00000
73 -6.6223 2.00000
74 -6.5860 2.00000
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76 -6.5178 2.00000
77 -6.4393 2.00000
78 -6.3420 2.00000
79 -6.1653 2.00000
80 -6.0907 2.00000
81 -6.0289 2.00000
82 -5.9214 2.00000
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84 -5.7440 2.00000
85 -5.6128 2.00000
86 -5.5654 2.00000
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88 -5.4863 2.00000
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91 -5.3196 2.00000
92 -5.2233 2.00000
93 -5.2087 2.00000
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95 -5.0310 2.00000
96 -4.9162 2.00000
97 -4.8995 2.00000
98 -4.8173 2.00000
99 -4.7643 2.00000
100 -4.7471 2.00000
101 -4.7458 2.00000
102 -4.7260 2.00000
103 -4.5831 2.00000
104 -4.5481 2.00000
105 -4.4998 2.00000
106 -4.4499 2.00000
107 -4.4395 2.00000
108 -4.4133 2.00000
109 -4.4015 2.00000
110 -4.3760 2.00000
111 -4.3479 2.00000
112 -4.3265 2.00000
113 -4.3049 2.00000
114 -4.2674 2.00000
115 -4.2264 2.00000
116 -4.1846 2.00000
117 -4.1575 2.00000
118 -4.1488 2.00000
119 -4.0947 2.00000
120 -3.9702 2.00000
121 -3.9327 2.00000
122 -3.9089 2.00000
123 -3.8427 2.00000
124 -3.8403 2.00000
125 -3.7574 2.00000
126 -3.5355 2.00000
127 -3.4867 2.00000
128 -3.4684 2.00000
129 -3.4589 2.00000
130 -3.3701 2.00000
131 -3.3094 2.00000
132 -3.2771 2.00000
133 -3.2255 2.00000
134 -3.2102 2.00000
135 -3.1955 2.00000
136 -2.9414 2.00000
137 -2.9031 2.00000
138 -2.5635 2.00000
139 -2.4208 2.00000
140 -2.3933 2.00000
141 -2.3265 2.00000
142 -2.3098 2.00000
143 -2.2117 2.00000
144 -2.1847 2.00000
145 -2.0890 2.00000
146 -2.0782 2.00000
147 -2.0631 2.00000
148 -2.0374 2.00000
149 -1.9970 2.00000
150 -1.9879 2.00000
151 -1.9648 2.00000
152 -1.9126 2.00000
153 -1.8577 2.00000
154 -1.8364 2.00000
155 -1.7062 2.00000
156 -1.6906 2.00000
157 -1.5486 2.00000
158 -1.5378 2.00000
159 -1.4108 2.00000
160 -1.1969 2.00003
161 -1.0054 2.00426
162 -0.7390 2.05528
163 -0.4588 0.41236
164 -0.4200 0.18895
165 0.5586 -0.00000
166 0.8815 -0.00000
167 0.8866 -0.00000
168 0.9484 -0.00000
169 0.9548 -0.00000
170 0.9602 -0.00000
171 1.1317 -0.00000
172 1.1587 -0.00000
173 1.1853 -0.00000
174 1.2469 -0.00000
175 1.2945 -0.00000
176 1.4567 -0.00000
177 1.4723 -0.00000
178 1.6224 -0.00000
179 1.7746 -0.00000
180 1.8133 -0.00000
181 1.9408 -0.00000
182 1.9453 -0.00000
183 2.3154 -0.00000
184 2.3207 -0.00000
185 2.3972 -0.00000
186 2.4715 -0.00000
187 2.4791 -0.00000
188 2.5165 -0.00000
189 2.6430 -0.00000
190 2.6925 -0.00000
191 2.7035 -0.00000
192 2.7339 -0.00000
193 2.7669 -0.00000
194 2.7757 -0.00000
195 2.7912 -0.00000
196 3.0589 -0.00000
197 3.0678 -0.00000
198 3.1337 -0.00000
199 3.2292 -0.00000
200 3.4090 -0.00000
201 3.4138 -0.00000
202 3.4221 -0.00000
203 3.4531 -0.00000
204 3.4556 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2642 2.00000
2 -25.1445 2.00000
3 -24.5849 2.00000
4 -24.5792 2.00000
5 -24.2255 2.00000
6 -21.3026 2.00000
7 -21.3008 2.00000
8 -21.2695 2.00000
9 -21.2678 2.00000
10 -21.1789 2.00000
11 -21.1579 2.00000
12 -20.9414 2.00000
13 -20.7549 2.00000
14 -20.6886 2.00000
15 -20.6243 2.00000
16 -20.6077 2.00000
17 -20.6055 2.00000
18 -20.5678 2.00000
19 -20.5654 2.00000
20 -20.5616 2.00000
21 -20.3734 2.00000
22 -20.3366 2.00000
23 -16.5359 2.00000
24 -11.5836 2.00000
25 -11.5712 2.00000
26 -10.9967 2.00000
27 -10.9430 2.00000
28 -10.7888 2.00000
29 -10.6885 2.00000
30 -10.5830 2.00000
31 -10.5657 2.00000
32 -10.5437 2.00000
33 -10.4094 2.00000
34 -10.3450 2.00000
35 -10.2663 2.00000
36 -10.1296 2.00000
37 -10.0618 2.00000
38 -10.0289 2.00000
39 -9.9950 2.00000
40 -9.6000 2.00000
41 -9.5770 2.00000
42 -9.4275 2.00000
43 -9.3691 2.00000
44 -9.3029 2.00000
45 -9.2418 2.00000
46 -9.1390 2.00000
47 -9.1360 2.00000
48 -9.1124 2.00000
49 -9.0564 2.00000
50 -8.5784 2.00000
51 -8.4584 2.00000
52 -8.4042 2.00000
53 -8.2022 2.00000
54 -8.1989 2.00000
55 -8.1200 2.00000
56 -8.0515 2.00000
57 -7.9691 2.00000
58 -7.8192 2.00000
59 -7.6131 2.00000
60 -7.3834 2.00000
61 -7.3184 2.00000
62 -7.2749 2.00000
63 -7.2641 2.00000
64 -7.1800 2.00000
65 -7.1466 2.00000
66 -7.1212 2.00000
67 -6.9920 2.00000
68 -6.9015 2.00000
69 -6.8682 2.00000
70 -6.6202 2.00000
71 -6.6193 2.00000
72 -6.5162 2.00000
73 -6.4217 2.00000
74 -6.3990 2.00000
75 -6.2934 2.00000
76 -6.1492 2.00000
77 -5.9690 2.00000
78 -5.8335 2.00000
79 -5.8057 2.00000
80 -5.7689 2.00000
81 -5.7375 2.00000
82 -5.7218 2.00000
83 -5.6469 2.00000
84 -5.6295 2.00000
85 -5.5922 2.00000
86 -5.5084 2.00000
87 -5.4227 2.00000
88 -5.4024 2.00000
89 -5.2457 2.00000
90 -5.2097 2.00000
91 -5.2007 2.00000
92 -5.1794 2.00000
93 -5.1204 2.00000
94 -5.1079 2.00000
95 -5.0930 2.00000
96 -4.9659 2.00000
97 -4.9371 2.00000
98 -4.9196 2.00000
99 -4.8878 2.00000
100 -4.8294 2.00000
101 -4.7709 2.00000
102 -4.7537 2.00000
103 -4.7295 2.00000
104 -4.6928 2.00000
105 -4.6609 2.00000
106 -4.6340 2.00000
107 -4.5586 2.00000
108 -4.5052 2.00000
109 -4.4339 2.00000
110 -4.3771 2.00000
111 -4.3499 2.00000
112 -4.3493 2.00000
113 -4.3142 2.00000
114 -4.3059 2.00000
115 -4.2495 2.00000
116 -4.2253 2.00000
117 -4.2100 2.00000
118 -4.1110 2.00000
119 -4.0844 2.00000
120 -4.0436 2.00000
121 -3.9768 2.00000
122 -3.9571 2.00000
123 -3.8552 2.00000
124 -3.8116 2.00000
125 -3.7292 2.00000
126 -3.6959 2.00000
127 -3.6533 2.00000
128 -3.6426 2.00000
129 -3.5803 2.00000
130 -3.5659 2.00000
131 -3.4454 2.00000
132 -3.4012 2.00000
133 -3.2369 2.00000
134 -3.2007 2.00000
135 -3.1124 2.00000
136 -3.0870 2.00000
137 -3.0139 2.00000
138 -3.0121 2.00000
139 -2.8551 2.00000
140 -2.8374 2.00000
141 -2.8276 2.00000
142 -2.7830 2.00000
143 -2.6734 2.00000
144 -2.6239 2.00000
145 -2.5585 2.00000
146 -2.4680 2.00000
147 -2.4028 2.00000
148 -2.3254 2.00000
149 -2.1690 2.00000
150 -2.0794 2.00000
151 -2.0754 2.00000
152 -1.9793 2.00000
153 -1.9636 2.00000
154 -1.9309 2.00000
155 -1.9190 2.00000
156 -1.7898 2.00000
157 -1.7813 2.00000
158 -1.6960 2.00000
159 -1.6734 2.00000
160 -1.6147 2.00000
161 -1.6034 2.00000
162 -1.4632 2.00000
163 -1.4541 2.00000
164 -0.4574 0.40355
165 0.6223 -0.00000
166 0.6270 -0.00000
167 1.0961 -0.00000
168 1.0979 -0.00000
169 1.7948 -0.00000
170 1.8002 -0.00000
171 1.8582 -0.00000
172 1.8668 -0.00000
173 1.8843 -0.00000
174 1.8911 -0.00000
175 2.0421 -0.00000
176 2.0458 -0.00000
177 2.2397 -0.00000
178 2.2483 -0.00000
179 2.4361 -0.00000
180 2.4434 -0.00000
181 2.5091 -0.00000
182 2.5155 -0.00000
183 2.6120 -0.00000
184 2.6237 -0.00000
185 2.6363 -0.00000
186 2.6470 -0.00000
187 2.6489 -0.00000
188 2.6607 -0.00000
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190 2.8542 -0.00000
191 2.8855 -0.00000
192 2.8900 -0.00000
193 3.0647 -0.00000
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195 3.5881 -0.00000
196 3.5922 -0.00000
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198 3.6724 -0.00000
199 3.7408 -0.00000
200 3.7431 -0.00000
201 3.7566 -0.00000
202 3.7637 -0.00000
203 3.8710 -0.00000
204 3.8807 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2651 2.00000
2 -25.1437 2.00000
3 -24.5850 2.00000
4 -24.5795 2.00000
5 -24.2260 2.00000
6 -21.4435 2.00000
7 -21.4342 2.00000
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10 -20.9270 2.00000
11 -20.9268 2.00000
12 -20.9238 2.00000
13 -20.9233 2.00000
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15 -20.7668 2.00000
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19 -20.5602 2.00000
20 -20.4643 2.00000
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34 -10.0209 2.00000
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105 -4.5369 2.00000
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110 -4.3645 2.00000
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118 -4.1284 2.00000
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120 -4.0522 2.00000
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127 -3.3408 2.00000
128 -3.3258 2.00000
129 -3.2131 2.00000
130 -3.2013 2.00000
131 -3.1811 2.00000
132 -3.1755 2.00000
133 -3.1597 2.00000
134 -3.1175 2.00000
135 -2.9044 2.00000
136 -2.8945 2.00000
137 -2.7216 2.00000
138 -2.6945 2.00000
139 -2.5970 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27720.44094-33097.68615 27088.71947 44.95330 -41.62766 -157.08002
Hartree 32131.55247-26832.91995 31129.31871 42.40350 -45.67386 -98.97614
E(xc) -1327.80414 -1329.48093 -1327.27740 0.03726 0.03764 -0.21235
Local -64093.53046 55652.04182-62451.58083 -97.99715 88.61323 231.15004
n-local 897.92923 906.77393 907.24183 -1.40266 0.26706 -0.11543
augment -27.55183 -17.16703 -24.94923 0.46044 0.11961 5.48973
Kinetic 4551.40006 4556.02886 4513.23907 10.50168 -1.71001 18.47414
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0070715 -17.8527946 -20.7317270 -1.0436309 0.0260047 -1.2700318
in kB -2.2906584 -13.5994947 -15.7925422 -0.7949934 0.0198093 -0.9674559
external PRESSURE = -10.5608984 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.402E+02 -.852E+02 0.315E+02 -.453E+02 0.861E+02 -.360E+02 0.512E+01 -.847E+00 0.451E+01 0.436E-04 -.157E-02 0.128E-04
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.353E+02 -.526E+01 0.807E+00 -.466E+01 0.633E-04 0.106E-02 0.574E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.109E+03 -.358E+02 -.530E+01 0.849E+00 0.470E+01 0.657E-04 0.908E-03 -.863E-04
0.421E+02 -.850E+02 -.288E+02 -.472E+02 0.861E+02 0.333E+02 0.512E+01 -.103E+01 -.449E+01 0.542E-04 -.155E-02 -.340E-04
0.461E+02 -.119E+03 -.164E+02 -.534E+02 0.126E+03 0.160E+02 0.646E+01 -.594E+01 0.383E+00 -.138E-03 -.176E-02 0.150E-03
-.415E+02 0.108E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.528E+01 0.827E+00 -.470E+01 0.654E-04 0.900E-03 0.263E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.819E+00 0.466E+01 0.434E-04 0.105E-02 0.169E-04
-.430E+02 -.115E+03 0.172E+02 0.491E+02 0.121E+03 -.169E+02 -.604E+01 -.545E+01 -.265E+00 0.298E-04 -.189E-02 -.115E-03
0.380E+02 -.818E+02 0.300E+02 -.432E+02 0.827E+02 -.344E+02 0.516E+01 -.936E+00 0.439E+01 -.101E-04 -.154E-02 -.301E-04
-.411E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.809E+00 -.467E+01 0.390E-04 0.106E-02 0.407E-04
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.109E+03 -.359E+02 -.529E+01 0.839E+00 0.470E+01 0.558E-04 0.908E-03 -.766E-04
0.349E+02 -.844E+02 -.329E+02 -.400E+02 0.854E+02 0.374E+02 0.507E+01 -.921E+00 -.444E+01 0.340E-04 -.155E-02 -.573E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.842E+00 -.470E+01 0.235E-04 0.901E-03 -.798E-05
-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.352E+02 -.527E+01 0.809E+00 0.466E+01 -.265E-04 0.105E-02 0.759E-04
0.105E+02 -.141E+03 -.824E+01 -.111E+02 0.148E+03 0.875E+01 0.598E+00 -.691E+01 -.492E+00 -.295E-03 -.462E-02 0.295E-03
0.550E+01 -.487E+03 -.463E+01 -.462E+01 0.484E+03 0.387E+01 -.922E+00 0.288E+01 0.773E+00 -.364E-03 -.146E-01 0.521E-03
-.205E+03 -.745E+03 -.530E+02 0.245E+03 0.758E+03 0.465E+02 -.408E+02 -.129E+02 0.645E+01 0.683E-03 -.140E-01 0.240E-02
-.523E+02 -.771E+03 0.322E+03 0.632E+02 0.789E+03 -.364E+03 -.110E+02 -.179E+02 0.426E+02 -.106E-02 -.134E-01 -.337E-02
0.505E+02 -.777E+03 -.324E+03 -.604E+02 0.795E+03 0.367E+03 0.991E+01 -.181E+02 -.430E+02 0.965E-03 -.125E-01 0.336E-02
0.202E+03 -.745E+03 0.566E+02 -.243E+03 0.757E+03 -.510E+02 0.411E+02 -.127E+02 -.565E+01 -.359E-03 -.142E-01 -.150E-02
0.196E+03 -.700E+03 -.192E+03 -.208E+03 0.706E+03 0.203E+03 0.122E+02 -.559E+01 -.114E+02 -.213E-01 -.280E-02 0.215E-01
-.207E+03 -.681E+03 0.209E+03 0.220E+03 0.683E+03 -.220E+03 -.124E+02 -.281E+01 0.115E+02 0.207E-01 -.444E-03 -.198E-01
-----------------------------------------------------------------------------------------------
-.749E+02 -.165E+01 0.104E+01 -.114E-12 -.205E-11 0.568E-13 0.749E+02 0.174E+01 -.107E+01 0.946E-04 -.144E+00 0.382E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49692 7.76654 0.68715 0.000937 -0.000840 0.004897
6.49866 9.75117 4.81982 0.000795 0.001204 -0.001077
0.74856 7.76721 2.09399 -0.001153 -0.000551 -0.004105
0.75075 9.69766 3.44714 0.001461 0.003469 0.001361
6.54056 13.69291 4.71195 -0.003665 0.029756 0.016870
0.79227 13.60332 3.34683 0.004260 0.028496 -0.006792
6.50753 11.59796 0.70450 0.009175 0.017395 -0.002495
6.46945 5.79596 4.78959 -0.000379 -0.002821 0.002754
0.75958 11.60301 2.09261 0.001420 0.008497 -0.000002
0.72232 5.77959 3.40568 0.001601 -0.002584 -0.003982
2.64701 16.64584 5.65050 0.132207 0.217912 -0.227467
6.49610 7.78294 6.11464 -0.001121 0.000561 0.003167
6.50648 9.70051 10.17599 -0.001140 -0.001323 -0.003122
0.74939 7.78462 7.51162 0.001409 0.002341 -0.009383
0.75801 9.75729 8.80012 0.001490 0.007898 0.008196
6.50704 13.59302 10.28282 0.033373 0.046486 0.011370
0.75223 13.69178 8.91491 0.005484 0.163424 -0.102163
6.51153 11.74816 6.10014 0.000223 0.003713 0.026619
6.46899 5.77699 10.21657 0.001025 -0.002264 0.003290
0.75573 11.75210 7.51367 0.005171 0.009067 -0.022294
0.72174 5.79646 8.83244 0.000834 -0.005251 -0.000019
2.66375 7.76532 0.68728 0.000580 0.000155 0.006718
2.66976 9.74607 4.81609 -0.003001 0.015071 0.002635
4.58037 7.76380 2.09167 -0.000039 -0.001252 -0.004483
4.58615 9.69368 3.44358 -0.004218 0.003751 0.001961
2.72514 13.65886 4.69825 -0.006336 -0.152800 -0.095872
4.63751 13.59749 3.33074 0.002810 0.014897 -0.017520
2.67254 11.59575 0.71018 -0.007516 -0.002497 0.005426
2.63909 5.79356 4.78912 0.000071 -0.001967 0.001674
4.59437 11.59691 2.08622 0.001624 0.009240 -0.008551
4.55436 5.77647 3.40317 0.000841 -0.000770 -0.000597
2.66556 7.77989 6.11486 0.004843 0.007008 0.003293
2.67015 9.70033 10.17875 0.001240 -0.001563 -0.004630
4.58112 7.78493 7.51333 0.000134 0.002536 -0.004196
4.58829 9.75585 8.80618 -0.000920 0.000766 0.006689
2.66131 13.58761 10.29401 0.001650 0.039738 0.029922
4.57201 13.65253 8.93370 0.008118 -0.032342 0.026479
2.67545 11.73546 6.10928 -0.000535 0.016894 0.018592
2.63630 5.77585 10.21749 0.001124 -0.003098 0.002161
4.59508 11.74280 7.50820 -0.006742 -0.014966 -0.025947
4.55257 5.79618 8.83394 0.002258 -0.002316 -0.002754
4.62781 16.66744 8.02853 0.227609 0.124758 0.079367
2.79233 15.03155 5.61167 -0.043507 -0.069347 0.084380
0.85432 14.93052 2.30751 -0.008102 -0.013260 0.011418
2.55463 4.49872 5.86937 0.002916 0.001976 -0.000856
0.63742 4.47145 2.34117 0.004043 0.000659 -0.000194
2.76553 14.90660 0.49941 0.001555 -0.026330 -0.025698
0.85519 15.10873 8.04271 0.751811 -0.865620 0.136498
2.55290 4.46836 0.44544 0.002685 0.001352 -0.001770
0.63897 4.50462 7.74846 0.001325 0.000251 0.000846
6.45703 15.08938 5.60586 -0.010952 -0.047828 -0.021458
4.70226 14.91141 2.28027 -0.005801 -0.010485 0.011431
6.38595 4.50262 5.87160 0.002281 -0.000035 -0.001178
4.47042 4.46748 2.33974 0.002001 0.000909 0.001268
6.60600 14.92054 0.48173 0.006197 -0.024097 -0.038234
4.53106 15.04746 8.04853 -0.003797 -0.083941 -0.003171
6.38636 4.47010 0.44526 0.002900 0.001054 -0.002105
4.46993 4.50522 7.74903 0.002760 -0.000179 0.000210
0.08967 15.02041 1.65341 0.003504 -0.006218 0.011078
7.14678 4.41993 6.52393 0.000967 -0.000101 -0.002415
1.39630 4.38370 1.68911 -0.000584 0.000916 0.000574
2.00189 15.02179 1.14921 -0.001187 0.002718 0.006327
0.13238 15.73686 8.01707 -0.794671 0.648626 0.002274
7.14431 4.38528 1.09907 0.000174 0.001299 -0.002935
1.40015 4.42023 7.09714 0.002616 -0.000615 -0.000992
7.20261 15.72335 5.61935 -0.001589 0.012771 -0.011954
3.92690 15.01393 1.63937 0.003257 -0.000848 0.015664
3.31481 4.41584 6.52217 0.002097 0.001699 -0.001725
5.22851 4.38111 1.68648 0.000423 0.002374 0.002376
5.83963 15.02205 1.13417 -0.017655 0.009648 0.016447
3.31191 4.38153 1.09756 0.000041 0.001588 -0.001312
5.23127 4.42222 7.09744 0.001274 -0.000402 0.000998
3.51197 18.35687 6.93683 -0.031227 0.338766 0.018450
3.60335 17.33167 6.86250 -0.042963 -0.376388 0.005188
6.19679 17.02530 7.81735 -0.237071 -0.048530 0.030955
3.00259 17.22178 4.19567 -0.083227 -0.052920 0.218332
4.30529 17.25036 9.48359 0.024098 -0.033470 -0.099032
1.07684 16.98663 5.82764 0.014335 -0.014492 -0.051698
3.23693 20.09260 7.22973 0.004690 0.025604 -0.009175
4.42940 20.14650 6.13092 0.027380 0.077065 -0.014805
-----------------------------------------------------------------------------------
total drift: -0.025339 -0.055711 -0.020186
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4025831529 eV
energy without entropy= -444.3817513257 energy(sigma->0) = -444.39563921
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.921 0.159 1.784
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 0.709 0.929 0.151 1.790
37 0.704 0.919 0.166 1.789
38 0.724 0.920 0.056 1.699
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 2.980 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 2.950 0.010 4.204
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 2.979 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 0.154 0.006 0.000 0.160
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 0.136 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 0.147 0.004 0.000 0.152
74 0.959 2.268 0.008 3.236
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 5.064
80 1.505 3.545 0.004 5.054
--------------------------------------------------
tot 61.83 110.39 4.99 177.21
total amount of memory used by VASP MPI-rank0 810239. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9224. 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): 822.566
User time (sec): 820.762
System time (sec): 1.804
Elapsed time (sec): 822.634
Maximum memory used (kb): 1586872.
Average memory used (kb): N/A
Minor page faults: 176616
Major page faults: 0
Voluntary context switches: 8680