iterations/neb0_image03_iter13_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 10:54:36
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 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 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.436- 51 1.66 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.342 0.658 0.526- 76 1.60 78 1.62 43 1.67 74 1.69
12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.850 0.537 0.950- 55 1.68 17 2.34 7 2.35 37 2.37
17 0.098 0.539 0.825- 48 1.72 16 2.34 36 2.36 20 2.38
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38
20 0.099 0.465 0.692- 15 2.37 18 2.38 17 2.38 38 2.38
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.33 24 2.36 23 2.36 2 2.36
26 0.354 0.539 0.434- 43 1.65 6 2.36 27 2.36 38 2.38
27 0.606 0.538 0.309- 52 1.68 26 2.36 30 2.36 5 2.36
28 0.350 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.600 0.459 0.195- 25 2.33 27 2.36 7 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.36
37 0.598 0.540 0.822- 56 1.64 36 2.36 16 2.37 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39
42 0.600 0.660 0.741- 77 1.59 75 1.61 56 1.65 74 1.67
43 0.354 0.593 0.521- 26 1.65 11 1.67
44 0.112 0.589 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.118 0.599 0.752- 63 0.93 17 1.72
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.851 0.595 0.524- 66 0.98 5 1.66
52 0.615 0.589 0.210- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.743- 37 1.64 42 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.038 0.625 0.729- 48 0.93
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.944 0.621 0.524- 51 0.98
67 0.513 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.00
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.454 0.728 0.641- 74 1.07
74 0.462 0.686 0.638- 73 1.07 42 1.67 11 1.69
75 0.803 0.674 0.722- 42 1.61
76 0.363 0.680 0.387- 11 1.60
77 0.556 0.681 0.876- 42 1.59
78 0.136 0.668 0.553- 11 1.62
79 0.431 0.791 0.662-
80 0.569 0.762 0.532-
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)
0.848306700 0.307056170 0.062963810
0.848723080 0.385124780 0.444640710
0.098190310 0.306981120 0.193085580
0.098505480 0.383128260 0.317870980
0.855977450 0.541254470 0.435981420
0.103273090 0.537277780 0.307147170
0.848409150 0.458305970 0.065528570
0.844705850 0.229211450 0.442168930
0.099096860 0.458273100 0.192852090
0.094633440 0.228525960 0.313959710
0.341618340 0.658351110 0.525595160
0.848461790 0.307628290 0.564361940
0.849127130 0.383582360 0.939025850
0.098393690 0.308069180 0.693822660
0.099423430 0.386176730 0.812252330
0.849823860 0.536822350 0.950128690
0.098250540 0.539278630 0.825006340
0.850166210 0.464010680 0.561909460
0.844705520 0.228453540 0.942798370
0.099356580 0.464529800 0.692271100
0.094753300 0.229366090 0.814870030
0.348168080 0.307040530 0.063038740
0.349001210 0.384721020 0.444127850
0.598287720 0.307065530 0.192951460
0.599131250 0.383240320 0.317686010
0.353522080 0.539179190 0.433580580
0.605807340 0.538499430 0.308834950
0.350449760 0.458197820 0.066515700
0.344702370 0.229013690 0.442081790
0.600300950 0.459035150 0.195049730
0.594707650 0.228586480 0.313862340
0.348189120 0.307378560 0.564327570
0.349398410 0.383601830 0.939351250
0.598328600 0.307801020 0.693498270
0.599254440 0.385703880 0.812260040
0.349602560 0.536629900 0.951358220
0.598109460 0.539949950 0.822489720
0.349876850 0.463161930 0.562660030
0.344651130 0.228443580 0.942887050
0.600141090 0.464043840 0.692207650
0.594649430 0.229214000 0.814875560
0.600085230 0.660029670 0.740822720
0.353755090 0.592695700 0.521184310
0.112013080 0.589462970 0.211587120
0.333765320 0.177791820 0.541215660
0.083568910 0.176884890 0.216001480
0.361463290 0.588805640 0.046213490
0.117991760 0.599209910 0.751799770
0.333648510 0.176901390 0.041108040
0.083848730 0.178538880 0.714632460
0.851304400 0.594577500 0.524418300
0.614805620 0.589498470 0.209911270
0.833688260 0.178077330 0.541525150
0.583853400 0.176952190 0.215868690
0.862173690 0.589351290 0.044083370
0.593021970 0.595041590 0.742579570
0.833819810 0.176926230 0.041058060
0.583700710 0.178340350 0.714795160
0.012184130 0.593519330 0.151424760
0.932899490 0.174746920 0.601696410
0.182541390 0.173326170 0.155878300
0.261846100 0.593509060 0.106408110
0.038084170 0.624935710 0.728633440
0.932693850 0.173433780 0.101311600
0.183203080 0.174995280 0.654662360
0.944358950 0.621275550 0.523515420
0.513310070 0.593740680 0.150878480
0.432838790 0.174442170 0.601457270
0.682744030 0.173412100 0.155651780
0.762494240 0.593503860 0.104875180
0.432648080 0.173374970 0.101227480
0.683001720 0.174932800 0.654723980
0.454015170 0.728483750 0.640893590
0.462134990 0.686385030 0.638159970
0.803313260 0.674347570 0.721503190
0.362552560 0.680062600 0.387497460
0.555914310 0.680611880 0.876261040
0.136454480 0.668163370 0.552553590
0.430948770 0.790620820 0.662301720
0.569171930 0.761609630 0.532046190
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)
0.84830670 0.30705617 0.06296381
0.84872308 0.38512478 0.44464071
0.09819031 0.30698112 0.19308558
0.09850548 0.38312826 0.31787098
0.85597745 0.54125447 0.43598142
0.10327309 0.53727778 0.30714717
0.84840915 0.45830597 0.06552857
0.84470585 0.22921145 0.44216893
0.09909686 0.45827310 0.19285209
0.09463344 0.22852596 0.31395971
0.34161834 0.65835111 0.52559516
0.84846179 0.30762829 0.56436194
0.84912713 0.38358236 0.93902585
0.09839369 0.30806918 0.69382266
0.09942343 0.38617673 0.81225233
0.84982386 0.53682235 0.95012869
0.09825054 0.53927863 0.82500634
0.85016621 0.46401068 0.56190946
0.84470552 0.22845354 0.94279837
0.09935658 0.46452980 0.69227110
0.09475330 0.22936609 0.81487003
0.34816808 0.30704053 0.06303874
0.34900121 0.38472102 0.44412785
0.59828772 0.30706553 0.19295146
0.59913125 0.38324032 0.31768601
0.35352208 0.53917919 0.43358058
0.60580734 0.53849943 0.30883495
0.35044976 0.45819782 0.06651570
0.34470237 0.22901369 0.44208179
0.60030095 0.45903515 0.19504973
0.59470765 0.22858648 0.31386234
0.34818912 0.30737856 0.56432757
0.34939841 0.38360183 0.93935125
0.59832860 0.30780102 0.69349827
0.59925444 0.38570388 0.81226004
0.34960256 0.53662990 0.95135822
0.59810946 0.53994995 0.82248972
0.34987685 0.46316193 0.56266003
0.34465113 0.22844358 0.94288705
0.60014109 0.46404384 0.69220765
0.59464943 0.22921400 0.81487556
0.60008523 0.66002967 0.74082272
0.35375509 0.59269570 0.52118431
0.11201308 0.58946297 0.21158712
0.33376532 0.17779182 0.54121566
0.08356891 0.17688489 0.21600148
0.36146329 0.58880564 0.04621349
0.11799176 0.59920991 0.75179977
0.33364851 0.17690139 0.04110804
0.08384873 0.17853888 0.71463246
0.85130440 0.59457750 0.52441830
0.61480562 0.58949847 0.20991127
0.83368826 0.17807733 0.54152515
0.58385340 0.17695219 0.21586869
0.86217369 0.58935129 0.04408337
0.59302197 0.59504159 0.74257957
0.83381981 0.17692623 0.04105806
0.58370071 0.17834035 0.71479516
0.01218413 0.59351933 0.15142476
0.93289949 0.17474692 0.60169641
0.18254139 0.17332617 0.15587830
0.26184610 0.59350906 0.10640811
0.03808417 0.62493571 0.72863344
0.93269385 0.17343378 0.10131160
0.18320308 0.17499528 0.65466236
0.94435895 0.62127555 0.52351542
0.51331007 0.59374068 0.15087848
0.43283879 0.17444217 0.60145727
0.68274403 0.17341210 0.15565178
0.76249424 0.59350386 0.10487518
0.43264808 0.17337497 0.10122748
0.68300172 0.17493280 0.65472398
0.45401517 0.72848375 0.64089359
0.46213499 0.68638503 0.63815997
0.80331326 0.67434757 0.72150319
0.36255256 0.68006260 0.38749746
0.55591431 0.68061188 0.87626104
0.13645448 0.66816337 0.55255359
0.43094877 0.79062082 0.66230172
0.56917193 0.76160963 0.53204619
position of ions in cartesian coordinates (Angst):
6.50065907 7.77656597 0.68235518
6.50384983 9.75374720 4.81868698
0.75244216 7.77466524 2.09251863
0.75485734 9.70318294 3.44485046
6.55944080 13.70791896 4.72484400
0.79139202 13.60720451 3.32863374
6.50144416 11.60714866 0.71015015
6.47306540 5.80505502 4.79189966
0.75938915 11.60631619 2.08998824
0.72518551 5.78769417 3.40246301
2.61785550 16.67353188 5.69601140
6.50184754 7.79105560 6.11613708
6.50694611 9.71468357 10.17646728
0.75400069 7.80222167 7.51913656
0.76189169 9.78038910 8.80258969
6.51228522 13.59567020 10.29679165
0.75290371 13.65787844 8.94080821
6.51490868 11.75162728 6.08955891
6.47306287 5.78586004 10.21735106
0.76137941 11.76477462 7.50232190
0.72610401 5.80897147 8.83095838
2.66804681 7.77616987 0.68316722
2.67443117 9.74352150 4.81312898
4.58473863 7.77680303 2.09106514
4.59120268 9.70602099 3.44284589
2.70907505 13.65536000 4.69882548
4.64236223 13.63814426 3.34692465
2.68553156 11.60440963 0.72084793
2.64148873 5.80004652 4.79095530
4.60016621 11.62561602 2.11380464
4.55730419 5.78922691 3.40140778
2.66820805 7.78473089 6.11576460
2.67747496 9.71517667 10.17999373
4.58505189 7.79543019 7.51562106
4.59214670 9.76841361 8.80267324
2.67903938 13.59079617 10.31011638
4.58337260 13.67488042 8.91353494
2.68114129 11.73013167 6.09769304
2.64109607 5.78560780 10.21831211
4.59894119 11.75246710 7.50163428
4.55685805 5.80511961 8.83101831
4.59851313 16.71604343 8.02848843
2.71086063 15.01072984 5.64820988
0.85836743 14.92885707 2.29302463
2.55767702 4.50279119 5.86529482
0.64039691 4.47982210 2.34086420
2.76992934 14.91220940 0.50082761
0.90418266 15.17571002 8.14744958
2.55678190 4.48023998 0.44549852
0.64254120 4.52171138 7.74465777
6.52363075 15.05838868 5.68325747
4.71131695 14.92975615 2.27486301
6.38863651 4.51002208 5.86864885
4.47412699 4.48152655 2.33942512
6.60692320 14.92602864 0.47774294
4.54438666 15.07014232 8.04752787
6.38964459 4.48086909 0.44495687
4.47295691 4.51668337 7.74642100
0.09336821 15.03158926 1.64102949
7.14890208 4.42567545 6.52074044
1.39883293 4.38969325 1.68929367
2.00655285 15.03132916 1.15317235
0.29184280 15.82724678 7.89639003
7.14732624 4.39241860 1.09794015
1.40390352 4.43196546 7.09474621
7.23671707 15.73454883 5.67347272
3.93354640 15.03719521 1.63510932
3.31688693 4.41795729 6.51814881
5.23193578 4.39186953 1.68683881
5.84306961 15.03119746 1.13655959
3.31542550 4.39092917 1.09702852
5.23391048 4.43038308 7.09541400
3.47916365 18.44972515 6.94553047
3.54138664 17.38352455 6.91590552
6.15586984 17.07866143 7.81911766
2.77827652 17.22340142 4.19941072
4.26002695 17.23731260 9.49626872
1.04566433 16.92203914 5.98816692
3.30240352 20.02342101 7.17753594
4.36162142 19.28867781 5.76592289
--------------------------------------------------------------------------------------------------------
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 810242. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9227. 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 2366
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2096322E+04 (-0.1159938E+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 = 22357.30616746
-Hartree energ DENC = -36541.92192333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.62673995
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01013116
eigenvalues EBANDS = -528.78625989
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.32220823 eV
energy without entropy = 2096.31207708 energy(sigma->0) = 2096.31883118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2233618E+04 (-0.2144486E+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 = 22357.30616746
-Hartree energ DENC = -36541.92192333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.62673995
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00761869
eigenvalues EBANDS = -2762.40184580
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.29589014 eV
energy without entropy = -137.30350883 energy(sigma->0) = -137.29842970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3271329E+03 (-0.3229574E+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 = 22357.30616746
-Hartree energ DENC = -36541.92192333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.62673995
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03226388
eigenvalues EBANDS = -3089.49483963
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.42876654 eV
energy without entropy = -464.39650266 energy(sigma->0) = -464.41801192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1299400E+02 (-0.1293809E+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 = 22357.30616746
-Hartree energ DENC = -36541.92192333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.62673995
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03142563
eigenvalues EBANDS = -3102.48967574
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.42276440 eV
energy without entropy = -477.39133877 energy(sigma->0) = -477.41228919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4821179E+00 (-0.4818793E+00)
number of electron 325.9999751 magnetization
augmentation part 12.3323848 magnetization
Broyden mixing:
rms(total) = 0.43102E+01 rms(broyden)= 0.43071E+01
rms(prec ) = 0.45127E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22357.30616746
-Hartree energ DENC = -36541.92192333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.62673995
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03150775
eigenvalues EBANDS = -3102.97171150
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.90488229 eV
energy without entropy = -477.87337453 energy(sigma->0) = -477.89437970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2747017E+02 (-0.1476236E+02)
number of electron 325.9999808 magnetization
augmentation part 7.9019769 magnetization
Broyden mixing:
rms(total) = 0.40668E+01 rms(broyden)= 0.40646E+01
rms(prec ) = 0.44604E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5429
0.5429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22357.30616746
-Hartree energ DENC = -36931.17659569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.72462651
PAW double counting = 19914.66010172 -19246.14326996
entropy T*S EENTRO = 0.02098256
eigenvalues EBANDS = -2706.70859845
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.43471163 eV
energy without entropy = -450.45569419 energy(sigma->0) = -450.44170582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3766670E+01 (-0.1342948E+02)
number of electron 325.9999766 magnetization
augmentation part 9.6101307 magnetization
Broyden mixing:
rms(total) = 0.21717E+01 rms(broyden)= 0.21688E+01
rms(prec ) = 0.23083E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7611
1.1560 0.3663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22357.30616746
-Hartree energ DENC = -36966.77488979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.24463935
PAW double counting = 23531.22498942 -22860.76540964
entropy T*S EENTRO = -0.02046563
eigenvalues EBANDS = -2675.29828700
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.20138162 eV
energy without entropy = -454.18091599 energy(sigma->0) = -454.19455974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.6608281E+01 (-0.9419534E+00)
number of electron 325.9999770 magnetization
augmentation part 9.6711378 magnetization
Broyden mixing:
rms(total) = 0.13564E+01 rms(broyden)= 0.13562E+01
rms(prec ) = 0.14905E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1241
0.4107 0.9504 2.0111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22357.30616746
-Hartree energ DENC = -37014.68193827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.06107891
PAW double counting = 28994.39803351 -28324.87078752
entropy T*S EENTRO = -0.01496303
eigenvalues EBANDS = -2624.67256564
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.59310037 eV
energy without entropy = -447.57813734 energy(sigma->0) = -447.58811269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1542014E+01 (-0.1942602E+01)
number of electron 325.9999811 magnetization
augmentation part 8.8123658 magnetization
Broyden mixing:
rms(total) = 0.12211E+01 rms(broyden)= 0.12125E+01
rms(prec ) = 0.12780E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8998
1.9889 0.9680 0.3920 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22357.30616746
-Hartree energ DENC = -37041.25521849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.52238933
PAW double counting = 34879.07594386 -34210.86834869
entropy T*S EENTRO = 0.02716565
eigenvalues EBANDS = -2601.74105962
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.05108629 eV
energy without entropy = -446.07825193 energy(sigma->0) = -446.06014150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.7744557E+00 (-0.3954700E+00)
number of electron 325.9999807 magnetization
augmentation part 8.7979008 magnetization
Broyden mixing:
rms(total) = 0.11280E+01 rms(broyden)= 0.11273E+01
rms(prec ) = 0.11874E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8422
1.9376 0.9651 0.4085 0.4499 0.4499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22357.30616746
-Hartree energ DENC = -37042.34930724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.51223983
PAW double counting = 34970.91125684 -34302.42516308
entropy T*S EENTRO = 0.02439683
eigenvalues EBANDS = -2600.13809544
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27663059 eV
energy without entropy = -445.30102742 energy(sigma->0) = -445.28476287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.6229282E+00 (-0.7151507E-01)
number of electron 325.9999809 magnetization
augmentation part 8.8488788 magnetization
Broyden mixing:
rms(total) = 0.99836E+00 rms(broyden)= 0.99772E+00
rms(prec ) = 0.10562E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8552
1.7577 0.8723 0.8723 0.9336 0.4161 0.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22357.30616746
-Hartree energ DENC = -37041.55352265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.32513509
PAW double counting = 34641.72040142 -33972.97962617
entropy T*S EENTRO = 0.01223816
eigenvalues EBANDS = -2600.36636993
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.65370243 eV
energy without entropy = -444.66594059 energy(sigma->0) = -444.65778182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.6883562E+00 (-0.5854041E+00)
number of electron 325.9999771 magnetization
augmentation part 9.6115516 magnetization
Broyden mixing:
rms(total) = 0.91132E+00 rms(broyden)= 0.89888E+00
rms(prec ) = 0.10292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8925
2.0580 1.0473 1.0473 0.7063 0.7063 0.4064 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22357.30616746
-Hartree energ DENC = -37044.04000631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.62917933
PAW double counting = 33686.25506747 -33016.93081420
entropy T*S EENTRO = 0.00886453
eigenvalues EBANDS = -2597.07567877
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.96534628 eV
energy without entropy = -443.97421081 energy(sigma->0) = -443.96830112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.4280522E-01 (-0.4802797E+00)
number of electron 325.9999807 magnetization
augmentation part 8.9074498 magnetization
Broyden mixing:
rms(total) = 0.66369E+00 rms(broyden)= 0.65260E+00
rms(prec ) = 0.70824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9177
2.2393 1.5449 1.0377 0.7689 0.5416 0.5416 0.4044 0.2628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22357.30616746
-Hartree energ DENC = -37041.98933886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.85408333
PAW double counting = 34475.73049438 -33806.42182681
entropy T*S EENTRO = 0.01876228
eigenvalues EBANDS = -2600.30275705
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.92254106 eV
energy without entropy = -443.94130334 energy(sigma->0) = -443.92879516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.3485367E+00 (-0.2090913E+00)
number of electron 325.9999787 magnetization
augmentation part 9.2571350 magnetization
Broyden mixing:
rms(total) = 0.28162E+00 rms(broyden)= 0.27697E+00
rms(prec ) = 0.30541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8739
2.2690 1.5170 0.9562 0.8130 0.5731 0.5731 0.5144 0.3892 0.2601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22357.30616746
-Hartree energ DENC = -37044.98931350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.88857452
PAW double counting = 34327.03638636 -33657.51372853
entropy T*S EENTRO = -0.05123777
eigenvalues EBANDS = -2597.13272714
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.57400440 eV
energy without entropy = -443.52276663 energy(sigma->0) = -443.55692514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.9632481E-02 (-0.7271346E-02)
number of electron 325.9999792 magnetization
augmentation part 9.1869948 magnetization
Broyden mixing:
rms(total) = 0.12906E+00 rms(broyden)= 0.12873E+00
rms(prec ) = 0.13461E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9343
2.2724 1.4791 1.4791 0.7046 0.7046 0.7608 0.6416 0.6416 0.3991 0.2606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22357.30616746
-Hartree energ DENC = -37043.52830910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90514655
PAW double counting = 34404.28454513 -33734.75173161
entropy T*S EENTRO = -0.03716741
eigenvalues EBANDS = -2598.64416210
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.58363688 eV
energy without entropy = -443.54646947 energy(sigma->0) = -443.57124774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3081261E-01 (-0.6150742E-02)
number of electron 325.9999787 magnetization
augmentation part 9.2962972 magnetization
Broyden mixing:
rms(total) = 0.30294E+00 rms(broyden)= 0.30213E+00
rms(prec ) = 0.33661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9987
2.5030 1.4563 1.3084 1.3084 1.0084 1.0084 0.6148 0.6148 0.3949 0.5088
0.2601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22357.30616746
-Hartree energ DENC = -37045.39962243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94118590
PAW double counting = 34520.06975054 -33850.55584164
entropy T*S EENTRO = -0.05428962
eigenvalues EBANDS = -2596.80367391
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.61444949 eV
energy without entropy = -443.56015987 energy(sigma->0) = -443.59635295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) : 0.3547609E-01 (-0.1705103E-01)
number of electron 325.9999796 magnetization
augmentation part 9.1190643 magnetization
Broyden mixing:
rms(total) = 0.10699E+00 rms(broyden)= 0.10174E+00
rms(prec ) = 0.11349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9798
2.5150 1.4800 1.4800 1.4209 0.9347 0.9347 0.6172 0.6172 0.6841 0.2601
0.4257 0.3885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22357.30616746
-Hartree energ DENC = -37044.74400027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09868682
PAW double counting = 34658.47441926 -33988.96532608
entropy T*S EENTRO = -0.01865612
eigenvalues EBANDS = -2597.61213866
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.57897340 eV
energy without entropy = -443.56031728 energy(sigma->0) = -443.57275469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1545374E-01 (-0.1189252E-02)
number of electron 325.9999795 magnetization
augmentation part 9.1325230 magnetization
Broyden mixing:
rms(total) = 0.71125E-01 rms(broyden)= 0.70960E-01
rms(prec ) = 0.79451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9791
2.5664 1.7714 1.7714 0.9814 0.9814 0.8306 0.7471 0.7471 0.5922 0.5922
0.4933 0.3940 0.2601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22357.30616746
-Hartree energ DENC = -37045.19546894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10048712
PAW double counting = 34663.87185210 -33994.36318136
entropy T*S EENTRO = -0.02200498
eigenvalues EBANDS = -2597.17415275
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.59442714 eV
energy without entropy = -443.57242217 energy(sigma->0) = -443.58709215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.5981874E-03 (-0.2780231E-03)
number of electron 325.9999795 magnetization
augmentation part 9.1397202 magnetization
Broyden mixing:
rms(total) = 0.56588E-01 rms(broyden)= 0.56574E-01
rms(prec ) = 0.61959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9846
2.5367 1.9045 1.9045 0.9408 0.9408 0.9318 0.9318 0.6062 0.6062 0.6902
0.6902 0.2601 0.3926 0.4475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22357.30616746
-Hartree energ DENC = -37046.19166977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13750654
PAW double counting = 34692.67094084 -34023.17231883
entropy T*S EENTRO = -0.02248400
eigenvalues EBANDS = -2596.20384540
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.59382895 eV
energy without entropy = -443.57134495 energy(sigma->0) = -443.58633429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1969220E-02 (-0.3295689E-03)
number of electron 325.9999792 magnetization
augmentation part 9.1755106 magnetization
Broyden mixing:
rms(total) = 0.40630E-01 rms(broyden)= 0.39281E-01
rms(prec ) = 0.43196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0076
2.6547 2.3191 1.6522 1.1772 1.1772 1.1526 0.8300 0.8300 0.6071 0.6071
0.6885 0.4591 0.3929 0.2601 0.3067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22357.30616746
-Hartree energ DENC = -37046.75687545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14285326
PAW double counting = 34689.44149470 -34019.93784858
entropy T*S EENTRO = -0.04017338
eigenvalues EBANDS = -2595.63329039
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.59579818 eV
energy without entropy = -443.55562480 energy(sigma->0) = -443.58240705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.3549363E-02 (-0.1202471E-03)
number of electron 325.9999793 magnetization
augmentation part 9.1712613 magnetization
Broyden mixing:
rms(total) = 0.26065E-01 rms(broyden)= 0.26038E-01
rms(prec ) = 0.28962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0468
3.0273 2.4671 1.4747 1.3748 1.3748 0.9885 0.9885 0.8131 0.8131 0.6078
0.6078 0.7567 0.4707 0.3933 0.2601 0.3300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22357.30616746
-Hartree energ DENC = -37046.92997518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15246168
PAW double counting = 34700.95441684 -34031.45368021
entropy T*S EENTRO = -0.03736250
eigenvalues EBANDS = -2595.47324984
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.59934754 eV
energy without entropy = -443.56198504 energy(sigma->0) = -443.58689337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.1772528E-02 (-0.7063549E-04)
number of electron 325.9999794 magnetization
augmentation part 9.1608454 magnetization
Broyden mixing:
rms(total) = 0.69174E-02 rms(broyden)= 0.61468E-02
rms(prec ) = 0.69430E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1010
3.5328 2.5854 1.8566 1.4695 1.4695 0.9367 0.9367 0.8917 0.8917 0.6078
0.6078 0.7365 0.7365 0.2601 0.4698 0.3933 0.3352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22357.30616746
-Hartree energ DENC = -37047.02665809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16307646
PAW double counting = 34700.72112538 -34031.22617983
entropy T*S EENTRO = -0.03197684
eigenvalues EBANDS = -2595.38854880
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60112007 eV
energy without entropy = -443.56914323 energy(sigma->0) = -443.59046112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2436249E-02 (-0.5770405E-04)
number of electron 325.9999793 magnetization
augmentation part 9.1692148 magnetization
Broyden mixing:
rms(total) = 0.16351E-01 rms(broyden)= 0.16272E-01
rms(prec ) = 0.18394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1175
3.4673 2.7253 2.0957 1.3793 1.3793 1.1176 1.1176 0.8372 0.8372 0.8855
0.8855 0.6078 0.6078 0.7148 0.2601 0.4687 0.3933 0.3349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22357.30616746
-Hartree energ DENC = -37047.22195834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16424554
PAW double counting = 34693.42475458 -34023.93199258
entropy T*S EENTRO = -0.03478774
eigenvalues EBANDS = -2595.19185944
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60355632 eV
energy without entropy = -443.56876858 energy(sigma->0) = -443.59196040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.5187811E-03 (-0.1848679E-04)
number of electron 325.9999793 magnetization
augmentation part 9.1630595 magnetization
Broyden mixing:
rms(total) = 0.41591E-02 rms(broyden)= 0.39647E-02
rms(prec ) = 0.43630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2064
4.2337 2.8719 2.3773 1.6098 1.6098 1.2050 1.2050 0.9037 0.9037 0.9010
0.9010 0.6076 0.6076 0.7833 0.7447 0.2601 0.4687 0.3933 0.3351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22357.30616746
-Hartree energ DENC = -37047.13788165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16335476
PAW double counting = 34690.41307090 -34020.91987027
entropy T*S EENTRO = -0.03242559
eigenvalues EBANDS = -2595.27836490
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60407510 eV
energy without entropy = -443.57164950 energy(sigma->0) = -443.59326657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.8905728E-03 (-0.1772913E-04)
number of electron 325.9999793 magnetization
augmentation part 9.1620842 magnetization
Broyden mixing:
rms(total) = 0.25303E-02 rms(broyden)= 0.24784E-02
rms(prec ) = 0.26928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1923
4.4199 2.5986 2.5369 1.6813 1.6813 1.3523 0.9244 0.9244 1.0629 0.8769
0.8769 0.6076 0.6076 0.7769 0.7769 0.6834 0.2601 0.3933 0.4688 0.3351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22357.30616746
-Hartree energ DENC = -37047.13178067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16232732
PAW double counting = 34690.42579405 -34020.93257304
entropy T*S EENTRO = -0.03228233
eigenvalues EBANDS = -2595.28449266
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60496567 eV
energy without entropy = -443.57268334 energy(sigma->0) = -443.59420489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1160873E-03 (-0.2503767E-05)
number of electron 325.9999793 magnetization
augmentation part 9.1624235 magnetization
Broyden mixing:
rms(total) = 0.17041E-02 rms(broyden)= 0.16996E-02
rms(prec ) = 0.18206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2140
4.6133 2.6621 2.6621 1.7143 1.7143 1.3708 1.0019 1.0019 0.9090 0.9090
0.6076 0.6076 0.9179 0.9179 0.8462 0.8462 0.7348 0.2601 0.4688 0.3933
0.3351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22357.30616746
-Hartree energ DENC = -37047.18091996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16410148
PAW double counting = 34692.54718363 -34023.05409312
entropy T*S EENTRO = -0.03245799
eigenvalues EBANDS = -2595.23693747
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60508176 eV
energy without entropy = -443.57262377 energy(sigma->0) = -443.59426243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1414015E-03 (-0.3504771E-05)
number of electron 325.9999793 magnetization
augmentation part 9.1637074 magnetization
Broyden mixing:
rms(total) = 0.36906E-02 rms(broyden)= 0.36702E-02
rms(prec ) = 0.40092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2584
5.1859 3.0119 2.4996 1.7960 1.7960 1.3845 1.3845 1.0202 1.0202 0.8889
0.8889 0.6076 0.6076 0.9368 0.8501 0.8501 0.7491 0.7491 0.2601 0.3933
0.4688 0.3351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22357.30616746
-Hartree energ DENC = -37047.18507626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16356307
PAW double counting = 34693.68449963 -34024.19058589
entropy T*S EENTRO = -0.03310368
eigenvalues EBANDS = -2595.23256169
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60522316 eV
energy without entropy = -443.57211948 energy(sigma->0) = -443.59418860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.8140836E-04 (-0.1146878E-05)
number of electron 325.9999793 magnetization
augmentation part 9.1629858 magnetization
Broyden mixing:
rms(total) = 0.14158E-02 rms(broyden)= 0.13987E-02
rms(prec ) = 0.15600E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2845
5.6302 2.7559 2.7559 1.9382 1.9382 1.4387 1.4387 0.9926 0.9926 0.8887
0.8887 0.6076 0.6076 0.9620 0.9620 0.8784 0.8784 0.7658 0.7658 0.2601
0.3933 0.4688 0.3351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22357.30616746
-Hartree energ DENC = -37047.16072237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16229948
PAW double counting = 34693.80502545 -34024.31147660
entropy T*S EENTRO = -0.03262749
eigenvalues EBANDS = -2595.25584470
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60530457 eV
energy without entropy = -443.57267707 energy(sigma->0) = -443.59442874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.5379444E-04 (-0.4952315E-06)
number of electron 325.9999793 magnetization
augmentation part 9.1630061 magnetization
Broyden mixing:
rms(total) = 0.13988E-02 rms(broyden)= 0.13984E-02
rms(prec ) = 0.15431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3495
6.6930 3.0056 2.7337 1.9502 1.9502 1.7161 1.3475 1.3475 1.0645 1.0645
0.8796 0.8796 0.6076 0.6076 0.9062 0.9062 0.8721 0.8721 0.7799 0.7457
0.2601 0.4688 0.3933 0.3351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22357.30616746
-Hartree energ DENC = -37047.16107789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16258876
PAW double counting = 34693.88520442 -34024.39174281
entropy T*S EENTRO = -0.03265349
eigenvalues EBANDS = -2595.25571901
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60535836 eV
energy without entropy = -443.57270487 energy(sigma->0) = -443.59447387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.3769592E-04 (-0.6257365E-06)
number of electron 325.9999793 magnetization
augmentation part 9.1616584 magnetization
Broyden mixing:
rms(total) = 0.20620E-02 rms(broyden)= 0.20279E-02
rms(prec ) = 0.22049E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3506
6.9960 2.9751 2.5887 2.0216 1.7268 1.7268 1.5841 1.5841 1.0678 1.0678
0.9819 0.9819 0.8745 0.8745 0.6076 0.6076 0.8563 0.8563 0.7991 0.7991
0.7306 0.2601 0.4688 0.3933 0.3351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22357.30616746
-Hartree energ DENC = -37047.15376015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16300272
PAW double counting = 34694.40304992 -34024.90977388
entropy T*S EENTRO = -0.03204166
eigenvalues EBANDS = -2595.26391466
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60539606 eV
energy without entropy = -443.57335439 energy(sigma->0) = -443.59471550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1170617E-04 (-0.5043735E-06)
number of electron 325.9999793 magnetization
augmentation part 9.1621457 magnetization
Broyden mixing:
rms(total) = 0.83120E-03 rms(broyden)= 0.82720E-03
rms(prec ) = 0.89159E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3188
7.0966 3.1086 2.4393 1.6795 1.6795 1.6196 1.6196 1.1735 1.1735 1.3195
1.0194 1.0194 0.8714 0.8714 0.6076 0.6076 0.8967 0.8967 0.8136 0.8136
0.7521 0.7521 0.2601 0.4688 0.3933 0.3351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22357.30616746
-Hartree energ DENC = -37047.15407547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16259263
PAW double counting = 34693.98099386 -34024.48763734
entropy T*S EENTRO = -0.03229309
eigenvalues EBANDS = -2595.26303002
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60540776 eV
energy without entropy = -443.57311468 energy(sigma->0) = -443.59464340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2662971E-05 (-0.1013023E-06)
number of electron 325.9999793 magnetization
augmentation part 9.1621457 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22357.30616746
-Hartree energ DENC = -37047.15271038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16232110
PAW double counting = 34693.69306850 -34024.19957313
entropy T*S EENTRO = -0.03244471
eigenvalues EBANDS = -2595.26411346
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60541043 eV
energy without entropy = -443.57296572 energy(sigma->0) = -443.59459552
--------------------------------------------------------------------------------------------------------
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 -89.8628 2 -89.8920 3 -89.8617 4 -89.8627 5 -89.9859
6 -89.9968 7 -89.7185 8 -90.2041 9 -89.7294 10 -90.1961
11 -90.3827 12 -89.8356 13 -89.8704 14 -89.8438 15 -89.9171
16 -89.9803 17 -90.0348 18 -89.8452 19 -90.1924 20 -89.8664
21 -90.2021 22 -89.8618 23 -89.8994 24 -89.8639 25 -89.8582
26 -90.0744 27 -89.9964 28 -89.7055 29 -90.2053 30 -89.7184
31 -90.1987 32 -89.8372 33 -89.8727 34 -89.8410 35 -89.9116
36 -89.9636 37 -90.0900 38 -89.8689 39 -90.1922 40 -89.8731
41 -90.2023 42 -90.1850 43 -76.4732 44 -76.8039 45 -76.9790
46 -76.9836 47 -76.7156 48 -76.1044 49 -76.9832 50 -76.9821
51 -76.4238 52 -76.7756 53 -76.9769 54 -76.9824 55 -76.7505
56 -76.4947 57 -76.9838 58 -76.9778 59 -39.9971 60 -40.2870
61 -40.3196 62 -39.9063 63 -40.6913 64 -40.3163 65 -40.2908
66 -40.1932 67 -39.9125 68 -40.2935 69 -40.3159 70 -39.8918
71 -40.3186 72 -40.2864 73 -37.5692 74 -67.8761 75 -80.4917
76 -80.4099 77 -80.2724 78 -80.7257 79 -78.5217 80 -78.3326
E-fermi : -0.9105 XC(G=0): -5.5514 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0402 2.00000
2 -24.8299 2.00000
3 -24.4124 2.00000
4 -24.2820 2.00000
5 -21.9243 2.00000
6 -21.7240 2.00000
7 -21.6809 2.00000
8 -21.5773 2.00000
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10 -21.1928 2.00000
11 -21.1896 2.00000
12 -21.1871 2.00000
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14 -20.9585 2.00000
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16 -20.6926 2.00000
17 -20.6876 2.00000
18 -20.5429 2.00000
19 -20.4464 2.00000
20 -20.4395 2.00000
21 -20.4146 2.00000
22 -20.3555 2.00000
23 -15.8919 2.00000
24 -12.3782 2.00000
25 -11.6932 2.00000
26 -11.3780 2.00000
27 -11.3016 2.00000
28 -10.9436 2.00000
29 -10.9210 2.00000
30 -10.7444 2.00000
31 -10.5968 2.00000
32 -10.4323 2.00000
33 -10.4250 2.00000
34 -10.3110 2.00000
35 -10.3025 2.00000
36 -10.1838 2.00000
37 -10.1746 2.00000
38 -10.0790 2.00000
39 -10.0499 2.00000
40 -10.0397 2.00000
41 -9.6972 2.00000
42 -9.6730 2.00000
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48 -9.1728 2.00000
49 -9.0820 2.00000
50 -8.8628 2.00000
51 -8.8386 2.00000
52 -8.6989 2.00000
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55 -8.3071 2.00000
56 -8.1162 2.00000
57 -7.9885 2.00000
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60 -7.7860 2.00000
61 -7.6662 2.00000
62 -7.6416 2.00000
63 -7.5663 2.00000
64 -7.4830 2.00000
65 -7.1374 2.00000
66 -7.0468 2.00000
67 -6.9870 2.00000
68 -6.9672 2.00000
69 -6.9127 2.00000
70 -6.8792 2.00000
71 -6.8408 2.00000
72 -6.7589 2.00000
73 -6.7143 2.00000
74 -6.6863 2.00000
75 -6.6197 2.00000
76 -6.5333 2.00000
77 -6.4875 2.00000
78 -6.3266 2.00000
79 -6.2623 2.00000
80 -6.2259 2.00000
81 -5.9193 2.00000
82 -5.8319 2.00000
83 -5.7285 2.00000
84 -5.7199 2.00000
85 -5.6519 2.00000
86 -5.6013 2.00000
87 -5.5838 2.00000
88 -5.5193 2.00000
89 -5.4759 2.00000
90 -5.3985 2.00000
91 -5.2826 2.00000
92 -5.2383 2.00000
93 -5.1329 2.00000
94 -5.0542 2.00000
95 -5.0248 2.00000
96 -5.0071 2.00000
97 -5.0059 2.00000
98 -4.8756 2.00000
99 -4.8296 2.00000
100 -4.7733 2.00000
101 -4.7433 2.00000
102 -4.7147 2.00000
103 -4.6861 2.00000
104 -4.6568 2.00000
105 -4.6369 2.00000
106 -4.6242 2.00000
107 -4.5587 2.00000
108 -4.5101 2.00000
109 -4.4877 2.00000
110 -4.4445 2.00000
111 -4.4245 2.00000
112 -4.4070 2.00000
113 -4.3474 2.00000
114 -4.3183 2.00000
115 -4.2797 2.00000
116 -4.1962 2.00000
117 -4.1705 2.00000
118 -4.1249 2.00000
119 -4.1187 2.00000
120 -4.0626 2.00000
121 -4.0325 2.00000
122 -3.9460 2.00000
123 -3.9002 2.00000
124 -3.7412 2.00000
125 -3.7298 2.00000
126 -3.7001 2.00000
127 -3.6659 2.00000
128 -3.5778 2.00000
129 -3.5196 2.00000
130 -3.4856 2.00000
131 -3.4604 2.00000
132 -3.4351 2.00000
133 -3.3302 2.00000
134 -3.2079 2.00000
135 -3.1548 2.00000
136 -2.6617 2.00000
137 -2.6382 2.00000
138 -2.6201 2.00000
139 -2.5586 2.00000
140 -2.5065 2.00000
141 -2.4635 2.00000
142 -2.3449 2.00000
143 -2.3272 2.00000
144 -2.3167 2.00000
145 -2.3061 2.00000
146 -2.2691 2.00000
147 -2.2512 2.00000
148 -2.2456 2.00000
149 -2.2415 2.00000
150 -2.1686 2.00000
151 -2.0971 2.00000
152 -2.0596 2.00000
153 -1.9771 2.00000
154 -1.9617 2.00000
155 -1.8134 2.00000
156 -1.7495 2.00000
157 -1.6572 2.00000
158 -1.6031 2.00001
159 -1.4564 2.00078
160 -1.2141 2.05369
161 -1.0760 1.99358
162 -0.9814 1.56070
163 -0.8714 0.67664
164 -0.6647 -0.07091
165 0.2922 -0.00000
166 0.6155 -0.00000
167 0.6229 -0.00000
168 0.6897 -0.00000
169 0.6924 -0.00000
170 0.6984 -0.00000
171 0.8700 -0.00000
172 0.8983 -0.00000
173 0.9482 -0.00000
174 0.9793 -0.00000
175 1.0477 -0.00000
176 1.1913 -0.00000
177 1.2121 -0.00000
178 1.3566 -0.00000
179 1.5439 -0.00000
180 1.5849 -0.00000
181 1.6798 -0.00000
182 1.6919 -0.00000
183 2.0604 -0.00000
184 2.0672 -0.00000
185 2.1281 -0.00000
186 2.1987 -0.00000
187 2.2441 -0.00000
188 2.2685 -0.00000
189 2.3878 -0.00000
190 2.4254 -0.00000
191 2.4530 -0.00000
192 2.4735 -0.00000
193 2.5105 -0.00000
194 2.5347 -0.00000
195 2.5508 -0.00000
196 2.7908 -0.00000
197 2.7973 -0.00000
198 2.8706 -0.00000
199 2.9750 -0.00000
200 3.1455 -0.00000
201 3.1685 -0.00000
202 3.1712 -0.00000
203 3.1783 -0.00000
204 3.1934 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0391 2.00000
2 -24.8298 2.00000
3 -24.4118 2.00000
4 -24.2816 2.00000
5 -21.9240 2.00000
6 -21.5670 2.00000
7 -21.5651 2.00000
8 -21.5340 2.00000
9 -21.5321 2.00000
10 -21.4151 2.00000
11 -21.3916 2.00000
12 -20.8741 2.00000
13 -20.8722 2.00000
14 -20.8340 2.00000
15 -20.8319 2.00000
16 -20.6862 2.00000
17 -20.6013 2.00000
18 -20.5767 2.00000
19 -20.5389 2.00000
20 -20.4387 2.00000
21 -20.4192 2.00000
22 -20.3660 2.00000
23 -15.8913 2.00000
24 -11.8488 2.00000
25 -11.8446 2.00000
26 -11.2140 2.00000
27 -11.2046 2.00000
28 -10.9766 2.00000
29 -10.9577 2.00000
30 -10.8391 2.00000
31 -10.8344 2.00000
32 -10.7049 2.00000
33 -10.6399 2.00000
34 -10.5424 2.00000
35 -10.5203 2.00000
36 -10.3309 2.00000
37 -10.3075 2.00000
38 -10.2984 2.00000
39 -10.2534 2.00000
40 -9.7176 2.00000
41 -9.6986 2.00000
42 -9.6475 2.00000
43 -9.5880 2.00000
44 -9.5614 2.00000
45 -9.4310 2.00000
46 -9.4071 2.00000
47 -9.4049 2.00000
48 -9.3069 2.00000
49 -9.2696 2.00000
50 -8.6893 2.00000
51 -8.6658 2.00000
52 -8.6148 2.00000
53 -8.4740 2.00000
54 -8.4645 2.00000
55 -8.3735 2.00000
56 -8.2634 2.00000
57 -8.0418 2.00000
58 -7.8195 2.00000
59 -7.7400 2.00000
60 -7.5511 2.00000
61 -7.5448 2.00000
62 -7.4713 2.00000
63 -7.4276 2.00000
64 -7.3164 2.00000
65 -7.2548 2.00000
66 -6.9439 2.00000
67 -6.9191 2.00000
68 -6.8646 2.00000
69 -6.7271 2.00000
70 -6.6679 2.00000
71 -6.6559 2.00000
72 -6.5635 2.00000
73 -6.5485 2.00000
74 -6.4621 2.00000
75 -6.3563 2.00000
76 -6.0593 2.00000
77 -6.0233 2.00000
78 -5.9585 2.00000
79 -5.9162 2.00000
80 -5.8586 2.00000
81 -5.7877 2.00000
82 -5.7685 2.00000
83 -5.6118 2.00000
84 -5.5553 2.00000
85 -5.5072 2.00000
86 -5.4835 2.00000
87 -5.4600 2.00000
88 -5.4282 2.00000
89 -5.3969 2.00000
90 -5.3812 2.00000
91 -5.3557 2.00000
92 -5.3059 2.00000
93 -5.2397 2.00000
94 -5.1911 2.00000
95 -5.1312 2.00000
96 -5.0278 2.00000
97 -5.0078 2.00000
98 -4.9865 2.00000
99 -4.9366 2.00000
100 -4.9212 2.00000
101 -4.8704 2.00000
102 -4.8428 2.00000
103 -4.8096 2.00000
104 -4.7216 2.00000
105 -4.6736 2.00000
106 -4.6244 2.00000
107 -4.6027 2.00000
108 -4.5721 2.00000
109 -4.5162 2.00000
110 -4.5044 2.00000
111 -4.4612 2.00000
112 -4.4185 2.00000
113 -4.3736 2.00000
114 -4.3294 2.00000
115 -4.2856 2.00000
116 -4.2415 2.00000
117 -4.2216 2.00000
118 -4.1895 2.00000
119 -4.1502 2.00000
120 -4.1232 2.00000
121 -4.0281 2.00000
122 -4.0161 2.00000
123 -3.9750 2.00000
124 -3.8969 2.00000
125 -3.8877 2.00000
126 -3.8311 2.00000
127 -3.7945 2.00000
128 -3.7052 2.00000
129 -3.6698 2.00000
130 -3.5927 2.00000
131 -3.4174 2.00000
132 -3.3876 2.00000
133 -3.3533 2.00000
134 -3.3238 2.00000
135 -3.2597 2.00000
136 -3.2451 2.00000
137 -3.1026 2.00000
138 -3.0919 2.00000
139 -3.0793 2.00000
140 -3.0112 2.00000
141 -2.8975 2.00000
142 -2.8426 2.00000
143 -2.6783 2.00000
144 -2.6436 2.00000
145 -2.6106 2.00000
146 -2.5020 2.00000
147 -2.3442 2.00000
148 -2.3415 2.00000
149 -2.2680 2.00000
150 -2.2252 2.00000
151 -2.2217 2.00000
152 -2.1660 2.00000
153 -2.1415 2.00000
154 -2.0509 2.00000
155 -2.0492 2.00000
156 -1.9268 2.00000
157 -1.9132 2.00000
158 -1.8519 2.00000
159 -1.8411 2.00000
160 -1.7106 2.00000
161 -1.6961 2.00000
162 -1.6003 2.00001
163 -1.0853 2.01324
164 -0.8702 0.66682
165 0.3644 -0.00000
166 0.3705 -0.00000
167 0.8290 -0.00000
168 0.8298 -0.00000
169 1.5404 -0.00000
170 1.5614 -0.00000
171 1.6051 -0.00000
172 1.6108 -0.00000
173 1.6235 -0.00000
174 1.6392 -0.00000
175 1.7798 -0.00000
176 1.7821 -0.00000
177 1.9714 -0.00000
178 1.9844 -0.00000
179 2.1810 -0.00000
180 2.1936 -0.00000
181 2.2409 -0.00000
182 2.2514 -0.00000
183 2.3502 -0.00000
184 2.3566 -0.00000
185 2.3765 -0.00000
186 2.3856 -0.00000
187 2.3935 -0.00000
188 2.4069 -0.00000
189 2.5903 -0.00000
190 2.5987 -0.00000
191 2.6309 -0.00000
192 2.6497 -0.00000
193 2.8072 -0.00000
194 2.8241 -0.00000
195 3.3190 -0.00000
196 3.3196 -0.00000
197 3.4114 -0.00000
198 3.4177 -0.00000
199 3.4778 -0.00000
200 3.4890 -0.00000
201 3.5066 -0.00000
202 3.5234 -0.00000
203 3.6109 -0.00000
204 3.6360 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0396 2.00000
2 -24.8293 2.00000
3 -24.4121 2.00000
4 -24.2818 2.00000
5 -21.9239 2.00000
6 -21.7070 2.00000
7 -21.6988 2.00000
8 -21.5770 2.00000
9 -21.1929 2.00000
10 -21.1924 2.00000
11 -21.1899 2.00000
12 -21.1872 2.00000
13 -21.0155 2.00000
14 -20.9584 2.00000
15 -20.7313 2.00000
16 -20.7130 2.00000
17 -20.6901 2.00000
18 -20.5452 2.00000
19 -20.4391 2.00000
20 -20.4335 2.00000
21 -20.4093 2.00000
22 -20.3676 2.00000
23 -15.8919 2.00000
24 -12.1277 2.00000
25 -12.0989 2.00000
26 -11.4804 2.00000
27 -11.4400 2.00000
28 -10.8244 2.00000
29 -10.7714 2.00000
30 -10.3976 2.00000
31 -10.3742 2.00000
32 -10.3473 2.00000
33 -10.3434 2.00000
34 -10.2573 2.00000
35 -10.1809 2.00000
36 -10.1708 2.00000
37 -10.1584 2.00000
38 -10.1428 2.00000
39 -10.1045 2.00000
40 -10.0607 2.00000
41 -10.0470 2.00000
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43 -9.6962 2.00000
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49 -9.1850 2.00000
50 -8.8194 2.00000
51 -8.7962 2.00000
52 -8.7734 2.00000
53 -8.7452 2.00000
54 -8.2919 2.00000
55 -8.2799 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 28280.26698-33699.63253 27776.60610 78.18459 -62.58345 -76.88857
Hartree 32706.63193-27406.36891 31746.85339 68.05817 -70.25509 -56.54009
E(xc) -1327.68028 -1328.98540 -1327.12360 0.18190 -0.17028 -0.12176
Local -65239.06523 56834.57592-63750.99530 -164.42313 140.94893 120.19291
n-local 893.39005 907.41714 909.92116 -3.52864 4.41044 1.43226
augment -24.48594 -19.04187 -25.78866 2.23501 -2.15659 3.60199
Kinetic 4563.38878 4546.87578 4505.76225 18.48218 -11.51291 7.31568
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9970638 -20.6032203 -20.2080023 -0.8099182 -1.3189450 -1.0075844
in kB -2.2830349 -15.6946513 -15.3935911 -0.6169610 -1.0047159 -0.7675347
external PRESSURE = -11.1237591 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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0.262E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.565E+02 0.238E+02 0.210E+02 -.649E+01 0.994E-05 0.223E-03 -.644E-03
-.271E+01 -.432E+03 0.107E+02 0.251E+02 0.453E+03 -.174E+02 -.224E+02 -.213E+02 0.668E+01 0.987E-04 -.143E-02 -.346E-03
-.224E+02 -.336E+03 -.903E+02 0.559E+02 0.333E+03 0.886E+02 -.314E+02 -.476E+00 0.323E+01 -.109E-03 -.739E-03 0.559E-04
0.263E+02 0.622E+03 0.504E+02 -.501E+02 -.643E+03 -.568E+02 0.239E+02 0.210E+02 0.641E+01 -.179E-04 -.179E-03 -.473E-04
0.259E+02 0.617E+03 -.505E+02 -.496E+02 -.638E+03 0.564E+02 0.237E+02 0.206E+02 -.596E+01 0.428E-04 0.882E-03 0.700E-03
0.420E+02 -.320E+03 0.527E+02 -.709E+02 0.321E+03 -.331E+02 0.288E+02 -.148E+01 -.197E+02 0.302E-03 -.960E-03 -.193E-03
-.461E+02 -.442E+03 -.243E+02 0.683E+02 0.463E+03 0.298E+02 -.222E+02 -.208E+02 -.548E+01 -.292E-04 -.139E-02 0.403E-03
0.259E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.564E+02 0.236E+02 0.210E+02 0.617E+01 -.891E-05 0.122E-02 -.687E-04
0.261E+02 0.622E+03 -.500E+02 -.499E+02 -.643E+03 0.565E+02 0.238E+02 0.210E+02 -.649E+01 0.535E-04 0.302E-03 -.619E-03
-.451E+02 -.450E+03 0.644E+01 0.673E+02 0.472E+03 -.131E+02 -.222E+02 -.216E+02 0.669E+01 -.217E-03 -.163E-02 -.466E-03
-.391E+00 -.203E+03 -.121E+02 -.159E+01 0.199E+03 -.501E+01 0.198E+01 0.380E+01 0.171E+02 0.245E-03 -.101E-02 0.832E-03
0.261E+02 0.622E+03 0.506E+02 -.499E+02 -.643E+03 -.571E+02 0.238E+02 0.210E+02 0.644E+01 0.173E-04 -.139E-03 -.300E-04
0.260E+02 0.618E+03 -.505E+02 -.496E+02 -.639E+03 0.565E+02 0.237E+02 0.208E+02 -.598E+01 0.105E-03 0.941E-03 0.688E-03
0.404E+02 -.863E+02 0.310E+02 -.455E+02 0.872E+02 -.355E+02 0.511E+01 -.944E+00 0.449E+01 0.228E-03 -.297E-03 0.219E-03
-.412E+02 0.109E+03 -.308E+02 0.464E+02 -.110E+03 0.355E+02 -.527E+01 0.823E+00 -.467E+01 -.819E-04 0.188E-03 -.279E-04
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.110E+03 -.359E+02 -.531E+01 0.871E+00 0.471E+01 -.245E-04 -.243E-05 -.697E-04
0.411E+02 -.853E+02 -.290E+02 -.462E+02 0.863E+02 0.334E+02 0.506E+01 -.106E+01 -.445E+01 -.169E-03 -.224E-03 0.175E-03
0.465E+02 -.126E+03 -.101E+01 -.547E+02 0.134E+03 -.218E+01 0.618E+01 -.706E+01 0.273E+01 -.430E-05 -.837E-04 -.461E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.529E+01 0.858E+00 -.471E+01 -.176E-04 -.204E-04 -.672E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.351E+02 -.528E+01 0.860E+00 0.466E+01 -.238E-04 0.162E-03 0.106E-03
-.366E+02 -.115E+03 0.206E+02 0.422E+02 0.121E+03 -.205E+02 -.566E+01 -.567E+01 -.961E-01 0.235E-03 0.482E-04 0.635E-04
0.375E+02 -.828E+02 0.290E+02 -.426E+02 0.838E+02 -.333E+02 0.513E+01 -.971E+00 0.434E+01 0.240E-03 -.231E-03 0.229E-03
-.412E+02 0.109E+03 -.310E+02 0.465E+02 -.110E+03 0.356E+02 -.528E+01 0.829E+00 -.468E+01 -.167E-04 0.177E-03 0.161E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.867E+00 0.471E+01 0.562E-04 -.630E-05 -.132E-03
0.342E+02 -.846E+02 -.331E+02 -.391E+02 0.855E+02 0.375E+02 0.497E+01 -.948E+00 -.440E+01 -.174E-03 -.242E-03 0.105E-03
-.417E+02 0.109E+03 -.311E+02 0.470E+02 -.110E+03 0.358E+02 -.531E+01 0.864E+00 -.470E+01 -.849E-04 -.215E-04 -.127E-03
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.528E+01 0.836E+00 0.466E+01 0.908E-04 0.157E-03 0.298E-05
0.174E+02 -.131E+03 -.199E+02 -.177E+02 0.137E+03 0.201E+02 0.303E+00 -.594E+01 -.109E+00 0.569E-04 -.349E-03 0.327E-06
0.226E+02 -.465E+03 -.292E+02 -.237E+02 0.466E+03 0.301E+02 0.630E+00 -.229E+01 -.100E+01 -.940E-05 -.506E-03 0.158E-03
-.210E+03 -.749E+03 -.635E+02 0.252E+03 0.762E+03 0.572E+02 -.419E+02 -.131E+02 0.629E+01 0.793E-03 -.404E-03 -.231E-04
-.168E+02 -.755E+03 0.342E+03 0.217E+02 0.773E+03 -.386E+03 -.470E+01 -.185E+02 0.440E+02 -.152E-04 -.133E-02 0.373E-03
0.488E+02 -.779E+03 -.335E+03 -.596E+02 0.796E+03 0.378E+03 0.109E+02 -.169E+02 -.432E+02 0.995E-04 -.652E-03 -.178E-04
0.202E+03 -.737E+03 0.407E+02 -.241E+03 0.748E+03 -.318E+02 0.390E+02 -.110E+02 -.896E+01 -.123E-02 -.730E-03 0.749E-03
0.113E+03 -.816E+03 -.155E+03 -.116E+03 0.826E+03 0.158E+03 0.348E+01 -.103E+02 -.447E+01 0.116E-03 -.269E-03 0.104E-02
-.175E+03 -.765E+03 0.242E+03 0.180E+03 0.766E+03 -.248E+03 -.528E+01 -.881E-02 0.619E+01 0.148E-02 -.161E-02 -.931E-03
-----------------------------------------------------------------------------------------------
-.819E+02 0.863E+01 0.178E+02 -.171E-12 -.125E-11 0.284E-13 0.818E+02 -.863E+01 -.178E+02 0.165E-02 -.140E-01 0.211E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50066 7.77657 0.68236 0.000252 0.001563 0.004319
6.50385 9.75375 4.81869 0.000458 -0.005229 -0.004774
0.75244 7.77467 2.09252 -0.000721 -0.001515 -0.004463
0.75486 9.70318 3.44485 -0.003054 -0.004360 0.006215
6.55944 13.70792 4.72484 -0.014831 0.163384 0.146269
0.79139 13.60720 3.32863 0.006790 -0.013980 0.001052
6.50144 11.60715 0.71015 0.002084 -0.026626 0.024981
6.47307 5.80506 4.79190 0.002922 0.008833 -0.006937
0.75939 11.60632 2.08999 0.004641 -0.004418 -0.006263
0.72519 5.78769 3.40246 0.002423 0.003709 0.008765
2.61786 16.67353 5.69601 -0.146338 -0.284014 0.216813
6.50185 7.79106 6.11614 0.006175 -0.001879 0.006056
6.50695 9.71468 10.17647 -0.001697 -0.001566 -0.006542
0.75400 7.80222 7.51914 0.004231 -0.011818 -0.009687
0.76189 9.78039 8.80259 -0.003424 -0.035680 0.021437
6.51229 13.59567 10.29679 -0.143713 0.016473 -0.030370
0.75290 13.65788 8.94081 0.115861 1.943215 -0.937714
6.51491 11.75163 6.08956 -0.014156 0.000864 0.010965
6.47306 5.78586 10.21735 0.004892 0.002295 -0.014316
0.76138 11.76477 7.50232 -0.017108 -0.047966 -0.035502
0.72610 5.80897 8.83096 0.004094 -0.000576 0.009376
2.66805 7.77617 0.68317 0.000163 -0.001190 0.003582
2.67443 9.74352 4.81313 -0.006974 0.003772 -0.002155
4.58474 7.77680 2.09107 -0.000536 -0.002415 -0.002695
4.59120 9.70602 3.44285 -0.000320 -0.011652 0.015751
2.70908 13.65536 4.69883 0.044187 0.393928 0.229805
4.64236 13.63814 3.34692 0.001753 -0.025338 -0.041198
2.68553 11.60441 0.72085 -0.002981 -0.016225 0.017609
2.64149 5.80005 4.79096 0.003103 0.004770 -0.008804
4.60017 11.62562 2.11380 0.008394 -0.042988 -0.043217
4.55730 5.78923 3.40141 0.006369 0.006066 0.010222
2.66821 7.78473 6.11576 0.005197 -0.002917 0.004475
2.67747 9.71518 10.17999 0.000686 0.005590 0.000748
4.58505 7.79543 7.51562 0.003144 -0.002258 -0.004201
4.59215 9.76841 8.80267 -0.000969 0.003169 0.002453
2.67904 13.59080 10.31012 0.018221 0.041520 -0.070417
4.58337 13.67488 8.91353 -0.034203 0.171686 -0.048869
2.68114 11.73013 6.09769 0.000573 0.046358 0.013299
2.64110 5.78561 10.21831 0.003422 0.002578 -0.013033
4.59894 11.75247 7.50163 -0.001696 0.021743 0.006509
4.55686 5.80512 8.83102 0.002847 0.001500 0.009439
4.59851 16.71604 8.02849 0.081810 -0.064009 0.091919
2.71086 15.01073 5.64821 0.251529 0.377513 -0.186306
0.85837 14.92886 2.29302 -0.016261 0.019480 -0.015431
2.55768 4.50279 5.86529 -0.003256 -0.003781 0.002425
0.64040 4.47982 2.34086 -0.005707 -0.006664 -0.005273
2.76993 14.91221 0.50083 0.001515 -0.014902 0.040878
0.90418 15.17571 8.14745 2.068467 -3.503018 1.489656
2.55678 4.48024 0.44550 -0.006000 -0.005119 0.001835
0.64254 4.52171 7.74466 -0.005491 -0.006184 -0.003626
6.52363 15.05839 5.68326 0.011226 -0.105976 -0.119805
4.71132 14.92976 2.27486 -0.048394 0.009629 0.026171
6.38864 4.51002 5.86865 -0.004237 -0.004778 0.002850
4.47413 4.48153 2.33943 -0.005802 -0.002234 -0.002334
6.60692 14.92603 0.47774 -0.016360 0.007465 0.070392
4.54439 15.07014 8.04753 -0.003618 -0.070970 0.016034
6.38964 4.48087 0.44496 -0.005782 -0.004079 0.002449
4.47296 4.51668 7.74642 -0.004896 -0.008102 -0.003776
0.09337 15.03159 1.64103 0.002529 0.000861 -0.001167
7.14890 4.42568 6.52074 0.006785 -0.005991 0.001965
1.39883 4.38969 1.68929 0.006786 -0.005731 -0.004398
2.00655 15.03133 1.15317 0.016089 0.008776 -0.024589
0.29184 15.82725 7.89639 -2.054623 1.599130 -0.456073
7.14733 4.39242 1.09794 0.007617 -0.006818 0.001843
1.40390 4.43197 7.09475 0.007046 -0.008046 -0.004824
7.23672 15.73455 5.67347 -0.038492 -0.021869 -0.055924
3.93355 15.03720 1.63511 0.025822 -0.000270 0.038995
3.31689 4.41796 6.51815 0.008645 -0.005419 0.001780
5.23194 4.39187 1.68684 0.006625 -0.004614 -0.001878
5.84307 15.03120 1.13656 0.026907 0.023338 -0.035095
3.31543 4.39093 1.09703 0.006683 -0.005166 0.003556
5.23391 4.43038 7.09541 0.007495 -0.008613 -0.004082
3.47916 18.44973 6.94553 -0.024418 -0.343045 0.091048
3.54139 17.38352 6.91591 -0.480464 -1.307667 -0.085049
6.15587 17.07866 7.81912 -0.102148 -0.020825 -0.003849
2.77828 17.22340 4.19941 0.205977 -0.172811 0.285876
4.26003 17.23731 9.49627 0.075630 0.014327 0.216778
1.04566 16.92204 5.98817 -0.357979 0.110184 -0.133286
3.30240 20.02342 7.17754 0.503869 -0.239239 -0.671606
4.36162 19.28868 5.76592 -0.005287 1.486832 -0.047064
-----------------------------------------------------------------------------------
total drift: -0.020408 -0.014995 0.039050
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.6054104265 eV
energy without entropy= -443.5729657208 energy(sigma->0) = -443.59459552
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.725 0.925 0.057 1.706
2 0.724 0.926 0.061 1.711
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.704 0.921 0.164 1.790
6 0.710 0.928 0.153 1.791
7 0.726 0.940 0.059 1.726
8 0.706 0.915 0.149 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.917 0.149 1.772
11 0.626 0.933 0.461 2.020
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.707
15 0.724 0.923 0.060 1.706
16 0.711 0.928 0.154 1.793
17 0.704 0.891 0.142 1.737
18 0.726 0.919 0.055 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.919 0.056 1.700
21 0.706 0.915 0.149 1.770
22 0.725 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.725 0.925 0.057 1.706
25 0.723 0.933 0.062 1.718
26 0.704 0.914 0.166 1.784
27 0.711 0.922 0.152 1.785
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.149 1.770
30 0.726 0.938 0.059 1.723
31 0.706 0.916 0.149 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.711 0.925 0.154 1.789
37 0.703 0.912 0.170 1.785
38 0.725 0.920 0.056 1.701
39 0.706 0.917 0.149 1.773
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.771
42 0.628 0.954 0.484 2.066
43 1.237 2.957 0.005 4.199
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.189
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.238 2.957 0.009 4.204
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.940 0.010 4.194
52 1.247 2.936 0.009 4.192
53 1.247 2.933 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.248 2.934 0.009 4.191
56 1.235 2.971 0.005 4.212
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.143
63 0.162 0.007 0.001 0.170
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.133 0.004 0.000 0.138
74 0.965 2.255 0.008 3.228
75 1.472 3.753 0.005 5.230
76 1.475 3.745 0.006 5.225
77 1.474 3.753 0.006 5.232
78 1.471 3.760 0.005 5.236
79 1.498 3.566 0.001 5.065
80 1.500 3.568 0.001 5.069
--------------------------------------------------
tot 61.82 110.33 4.97 177.12
total amount of memory used by VASP MPI-rank0 810242. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9227. 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): 855.174
User time (sec): 852.754
System time (sec): 2.420
Elapsed time (sec): 855.339
Maximum memory used (kb): 1590596.
Average memory used (kb): N/A
Minor page faults: 186908
Major page faults: 0
Voluntary context switches: 10719