iterations/neb0_image05_iter59_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 21:24:01
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 0.849 0.308 0.063- 13 2.37 3 2.37 24 2.38 19 2.39
2 0.849 0.385 0.444- 4 2.35 25 2.35 12 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.37 10 2.38
4 0.099 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.855 0.540 0.437- 51 1.68 27 2.35 6 2.35 18 2.38
6 0.101 0.537 0.307- 44 1.69 26 2.35 9 2.35 5 2.35
7 0.850 0.459 0.063- 13 2.34 30 2.35 9 2.35 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.098 0.459 0.191- 4 2.34 6 2.35 28 2.35 7 2.35
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.332 0.655 0.516- 76 1.59 43 1.59 78 1.61 74 1.77
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.37
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.36 20 2.37
16 0.852 0.539 0.946- 55 1.69 17 2.34 37 2.35 7 2.37
17 0.106 0.541 0.827- 48 1.68 36 2.34 16 2.34 20 2.40
18 0.850 0.463 0.564- 20 2.37 2 2.37 40 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 41 2.36 21 2.36 1 2.39
20 0.099 0.466 0.693- 38 2.36 18 2.37 15 2.37 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 3 2.37 24 2.38 39 2.38
23 0.349 0.385 0.444- 4 2.35 25 2.35 32 2.35 38 2.36
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.39
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.353 0.537 0.430- 43 1.69 6 2.35 27 2.36 38 2.38
27 0.608 0.538 0.309- 52 1.69 5 2.35 26 2.36 30 2.36
28 0.351 0.458 0.068- 33 2.34 36 2.35 30 2.35 9 2.35
29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.603 0.459 0.192- 25 2.34 28 2.35 7 2.35 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.37
36 0.353 0.536 0.953- 47 1.69 17 2.34 37 2.34 28 2.35
37 0.599 0.539 0.824- 56 1.68 36 2.34 16 2.35 40 2.38
38 0.348 0.463 0.565- 23 2.36 20 2.36 40 2.37 26 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 38 2.37 18 2.37 35 2.37 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.607 0.658 0.736- 77 1.59 56 1.60 75 1.61 74 1.77
43 0.345 0.592 0.517- 11 1.59 26 1.69
44 0.110 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.01 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.69
48 0.134 0.600 0.756- 63 0.97 17 1.68
49 0.334 0.177 0.041- 71 1.01 39 1.69
50 0.085 0.179 0.715- 65 1.01 21 1.69
51 0.851 0.593 0.529- 66 0.97 5 1.68
52 0.613 0.591 0.214- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.01 31 1.69
55 0.860 0.591 0.044- 70 1.01 16 1.69
56 0.591 0.595 0.741- 42 1.60 37 1.68
57 0.834 0.177 0.041- 64 1.01 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.174 0.156- 46 1.01
62 0.263 0.594 0.106- 47 1.01
63 0.031 0.620 0.733- 48 0.97
64 0.933 0.174 0.101- 57 1.01
65 0.184 0.175 0.654- 50 1.01
66 0.937 0.621 0.515- 51 0.97
67 0.513 0.593 0.153- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.01
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.01
72 0.684 0.175 0.655- 58 1.01
73 0.414 0.757 0.669- 79 0.93
74 0.488 0.686 0.612- 80 1.43 11 1.77 42 1.77
75 0.805 0.677 0.716- 42 1.61
76 0.347 0.681 0.383- 11 1.59
77 0.538 0.686 0.858- 42 1.59
78 0.139 0.671 0.561- 11 1.61
79 0.409 0.793 0.686- 73 0.93
80 0.617 0.711 0.536- 74 1.43
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)
0.848825900 0.307552220 0.063441610
0.849370070 0.385214680 0.444343970
0.098770490 0.307384290 0.192750890
0.098612420 0.383640150 0.318092970
0.854916810 0.539807680 0.436590030
0.101128620 0.536809800 0.307403360
0.850294450 0.459478910 0.062940650
0.845161010 0.229636600 0.441996410
0.098148680 0.458579660 0.191260800
0.095060460 0.228914680 0.314206360
0.332401030 0.654898080 0.515742010
0.849271070 0.307915420 0.565100660
0.849611630 0.384079540 0.938303790
0.099452530 0.308829670 0.693588160
0.099564380 0.386952520 0.812540750
0.852203140 0.538637830 0.946335030
0.106072360 0.541061210 0.826825970
0.850390240 0.463488060 0.564040360
0.845102340 0.228889720 0.942449340
0.099004060 0.465533100 0.693340510
0.095349180 0.229887530 0.815009420
0.348740450 0.307435790 0.063440110
0.348797750 0.385303750 0.443689760
0.598769250 0.307623730 0.192956030
0.599655360 0.383992840 0.318423800
0.353097000 0.536666930 0.430487760
0.607570740 0.537570870 0.308591690
0.351080790 0.457940590 0.068189170
0.345031930 0.229639290 0.441877910
0.603083640 0.458897250 0.191647080
0.595057220 0.229068240 0.314359530
0.348716170 0.308022690 0.564338120
0.349159910 0.383909380 0.938794450
0.598618400 0.308348940 0.692949060
0.599191940 0.386178840 0.812923920
0.353412930 0.536218760 0.952608380
0.598817520 0.539253550 0.823910880
0.348269140 0.462597430 0.565075590
0.345155130 0.228842060 0.942586670
0.599512780 0.464231980 0.691790330
0.595002220 0.229662480 0.814893990
0.606584180 0.658365370 0.736161780
0.345259620 0.592205910 0.516586000
0.110487270 0.590121390 0.213338160
0.334475500 0.178151470 0.540750630
0.084192330 0.177073560 0.216268640
0.363917740 0.589242420 0.046983660
0.134373880 0.599662320 0.756242320
0.334341970 0.177128180 0.040827170
0.084600570 0.178845160 0.714834810
0.850824170 0.593310670 0.528553890
0.612825610 0.590689000 0.214031470
0.834361960 0.178205820 0.541031840
0.584437960 0.177282430 0.216254450
0.860099380 0.590722610 0.043893090
0.590735870 0.595244330 0.740973100
0.834301990 0.177153660 0.040679260
0.584462300 0.178539270 0.714997440
0.011925100 0.593198730 0.151729100
0.933378250 0.175140850 0.601573370
0.182974630 0.173733040 0.155745120
0.263089390 0.593725320 0.106221380
0.030609360 0.619520160 0.733199750
0.933116460 0.173831320 0.101204760
0.183744190 0.175488000 0.654445260
0.936807860 0.621044750 0.514980010
0.512876670 0.593341880 0.152899080
0.433496430 0.174916610 0.601202390
0.683229020 0.173995300 0.155714730
0.761144860 0.593929190 0.105416070
0.433116110 0.173864710 0.101384330
0.683574030 0.175311090 0.654543740
0.414300600 0.757342430 0.669135230
0.487623050 0.686006430 0.611906250
0.804910680 0.677198820 0.716409960
0.347425080 0.680841350 0.382770830
0.537591370 0.686044650 0.858471420
0.139437080 0.671478440 0.560937680
0.409319030 0.793390470 0.685728410
0.616619820 0.710550470 0.536387450
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)
0.84882590 0.30755222 0.06344161
0.84937007 0.38521468 0.44434397
0.09877049 0.30738429 0.19275089
0.09861242 0.38364015 0.31809297
0.85491681 0.53980768 0.43659003
0.10112862 0.53680980 0.30740336
0.85029445 0.45947891 0.06294065
0.84516101 0.22963660 0.44199641
0.09814868 0.45857966 0.19126080
0.09506046 0.22891468 0.31420636
0.33240103 0.65489808 0.51574201
0.84927107 0.30791542 0.56510066
0.84961163 0.38407954 0.93830379
0.09945253 0.30882967 0.69358816
0.09956438 0.38695252 0.81254075
0.85220314 0.53863783 0.94633503
0.10607236 0.54106121 0.82682597
0.85039024 0.46348806 0.56404036
0.84510234 0.22888972 0.94244934
0.09900406 0.46553310 0.69334051
0.09534918 0.22988753 0.81500942
0.34874045 0.30743579 0.06344011
0.34879775 0.38530375 0.44368976
0.59876925 0.30762373 0.19295603
0.59965536 0.38399284 0.31842380
0.35309700 0.53666693 0.43048776
0.60757074 0.53757087 0.30859169
0.35108079 0.45794059 0.06818917
0.34503193 0.22963929 0.44187791
0.60308364 0.45889725 0.19164708
0.59505722 0.22906824 0.31435953
0.34871617 0.30802269 0.56433812
0.34915991 0.38390938 0.93879445
0.59861840 0.30834894 0.69294906
0.59919194 0.38617884 0.81292392
0.35341293 0.53621876 0.95260838
0.59881752 0.53925355 0.82391088
0.34826914 0.46259743 0.56507559
0.34515513 0.22884206 0.94258667
0.59951278 0.46423198 0.69179033
0.59500222 0.22966248 0.81489399
0.60658418 0.65836537 0.73616178
0.34525962 0.59220591 0.51658600
0.11048727 0.59012139 0.21333816
0.33447550 0.17815147 0.54075063
0.08419233 0.17707356 0.21626864
0.36391774 0.58924242 0.04698366
0.13437388 0.59966232 0.75624232
0.33434197 0.17712818 0.04082717
0.08460057 0.17884516 0.71483481
0.85082417 0.59331067 0.52855389
0.61282561 0.59068900 0.21403147
0.83436196 0.17820582 0.54103184
0.58443796 0.17728243 0.21625445
0.86009938 0.59072261 0.04389309
0.59073587 0.59524433 0.74097310
0.83430199 0.17715366 0.04067926
0.58446230 0.17853927 0.71499744
0.01192510 0.59319873 0.15172910
0.93337825 0.17514085 0.60157337
0.18297463 0.17373304 0.15574512
0.26308939 0.59372532 0.10622138
0.03060936 0.61952016 0.73319975
0.93311646 0.17383132 0.10120476
0.18374419 0.17548800 0.65444526
0.93680786 0.62104475 0.51498001
0.51287667 0.59334188 0.15289908
0.43349643 0.17491661 0.60120239
0.68322902 0.17399530 0.15571473
0.76114486 0.59392919 0.10541607
0.43311611 0.17386471 0.10138433
0.68357403 0.17531109 0.65454374
0.41430060 0.75734243 0.66913523
0.48762305 0.68600643 0.61190625
0.80491068 0.67719882 0.71640996
0.34742508 0.68084135 0.38277083
0.53759137 0.68604465 0.85847142
0.13943708 0.67147844 0.56093768
0.40931903 0.79339047 0.68572841
0.61661982 0.71055047 0.53638745
position of ions in cartesian coordinates (Angst):
6.50463775 7.78912903 0.68753322
6.50880778 9.75602403 4.81547113
0.75688814 7.78487601 2.08889151
0.75567684 9.71614717 3.44725622
6.55131301 13.67127727 4.73143967
0.77495873 13.59535236 3.33141014
6.51589140 11.63685477 0.68210419
6.47655334 5.81582246 4.79003001
0.75212315 11.61408019 2.07274302
0.72845781 5.79753897 3.40513602
2.54722233 16.58607975 5.58923026
6.50804914 7.79832751 6.12414278
6.51065888 9.72727525 10.16864213
0.76211468 7.82148199 7.51659522
0.76297180 9.80003691 8.80571537
6.53051788 13.64164941 10.25567877
0.81284310 13.70302442 8.96052801
6.51662545 11.73839131 6.11265203
6.47610374 5.79690683 10.21356853
0.75867801 11.79018440 7.51391138
0.73067030 5.82217756 8.83246899
2.67243294 7.78618030 0.68751697
2.67287204 9.75827983 4.80838129
4.58842864 7.79094011 2.09111467
4.59521899 9.72507946 3.45084151
2.70581762 13.59173400 4.66530778
4.65587534 13.61462737 3.34428838
2.69036720 11.59789497 0.73898376
2.64401418 5.81589059 4.78874580
4.62149024 11.62212353 2.07692923
4.55998298 5.80142806 3.40679596
2.67224688 7.80104425 6.11587893
2.67564731 9.72296574 10.17395954
4.58727266 7.80930692 7.50966913
4.59166776 9.78044254 8.80986788
2.70823862 13.58038356 10.32366469
4.58879854 13.65724326 8.92893642
2.66882125 11.71583503 6.12387109
2.64495828 5.79569978 10.21505682
4.59412638 11.75723197 7.49711167
4.55956151 5.81647790 8.83121804
4.64831523 16.67389303 7.97797661
2.64575899 14.99832532 5.59837679
0.84667500 14.94553235 2.31200111
2.56311920 4.51189976 5.86025517
0.64517424 4.48460040 2.34375948
2.78873803 14.92327138 0.50917414
1.02972048 15.18716785 8.19559464
2.56209595 4.48598371 0.44245466
0.64830263 4.52946829 7.74685069
6.51995070 15.02630469 5.72807593
4.69614393 14.95990775 2.31951469
6.39379914 4.51327624 5.86330272
4.47860653 4.48989028 2.34360570
6.59102756 14.96075897 0.47568083
4.52686805 15.07527695 8.03011814
6.39333958 4.48662902 0.44085172
4.47879305 4.52172126 7.74861316
0.09138323 15.02346968 1.64432771
7.15257087 4.43565220 6.51940702
1.40215289 4.39999772 1.68785036
2.01608030 15.03680620 1.15114871
0.23456259 15.69009148 7.94587632
7.15056474 4.40248678 1.09678230
1.40805010 4.44444419 7.09239344
7.17885231 15.72870355 5.58097226
3.93022521 15.02709512 1.65700708
3.32192649 4.42997305 6.51538661
5.23565230 4.40663977 1.68752101
5.83272918 15.04196945 1.14242136
3.31901206 4.40333242 1.09872834
5.23829615 4.43996373 7.09346069
3.17482693 19.18060585 7.25159246
3.73670419 17.37393605 6.63138713
6.16811103 17.15087276 7.76392100
2.66235313 17.24312420 4.14818701
4.11961643 17.37490401 9.30347798
1.06852029 17.00599727 6.07902748
3.13665266 20.09356572 7.43141707
4.72521934 17.99554331 5.81297026
--------------------------------------------------------------------------------------------------------
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 810196. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9181. 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 2339
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) : 0.2100462E+04 (-0.1160539E+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 = 23156.13788360
-Hartree energ DENC = -37331.44392735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.37577866
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02205809
eigenvalues EBANDS = -534.67255902
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.46247068 eV
energy without entropy = 2100.48452877 energy(sigma->0) = 2100.46982338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2238826E+04 (-0.2150241E+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 = 23156.13788360
-Hartree energ DENC = -37331.44392735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.37577866
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00313566
eigenvalues EBANDS = -2773.52355514
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.36333169 eV
energy without entropy = -138.36646735 energy(sigma->0) = -138.36437691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3240822E+03 (-0.3208257E+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 = 23156.13788360
-Hartree energ DENC = -37331.44392735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.37577866
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00313553
eigenvalues EBANDS = -3097.60577344
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.44555012 eV
energy without entropy = -462.44868565 energy(sigma->0) = -462.44659529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1244126E+02 (-0.1237652E+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 = 23156.13788360
-Hartree energ DENC = -37331.44392735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.37577866
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00339449
eigenvalues EBANDS = -3110.04729357
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.88681128 eV
energy without entropy = -474.89020577 energy(sigma->0) = -474.88794278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.4815134E+00 (-0.4808882E+00)
number of electron 326.0000156 magnetization
augmentation part 11.8397776 magnetization
Broyden mixing:
rms(total) = 0.42139E+01 rms(broyden)= 0.42098E+01
rms(prec ) = 0.43683E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.13788360
-Hartree energ DENC = -37331.44392735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.37577866
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00340625
eigenvalues EBANDS = -3110.52881876
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.36832472 eV
energy without entropy = -475.37173097 energy(sigma->0) = -475.36946014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2930047E+02 (-0.1264023E+02)
number of electron 326.0000140 magnetization
augmentation part 9.4982579 magnetization
Broyden mixing:
rms(total) = 0.24914E+01 rms(broyden)= 0.24905E+01
rms(prec ) = 0.25178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0655
1.0655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.13788360
-Hartree energ DENC = -37725.47251760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.30698123
PAW double counting = 19900.30886859 -19230.88835131
entropy T*S EENTRO = 0.00378666
eigenvalues EBANDS = -2706.34637770
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.06785233 eV
energy without entropy = -446.07163899 energy(sigma->0) = -446.06911455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1476784E+00 (-0.1561481E+01)
number of electron 326.0000138 magnetization
augmentation part 8.9418499 magnetization
Broyden mixing:
rms(total) = 0.10521E+01 rms(broyden)= 0.10519E+01
rms(prec ) = 0.10770E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1940
1.1940 1.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.13788360
-Hartree energ DENC = -37793.53993583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.13610576
PAW double counting = 28254.79320823 -27585.43984001
entropy T*S EENTRO = 0.00327001
eigenvalues EBANDS = -2644.18809670
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.21553075 eV
energy without entropy = -446.21880076 energy(sigma->0) = -446.21662075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.4958564E+00 (-0.1803496E+00)
number of electron 326.0000139 magnetization
augmentation part 9.1614321 magnetization
Broyden mixing:
rms(total) = 0.45074E+00 rms(broyden)= 0.45070E+00
rms(prec ) = 0.46404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
1.0381 1.0381 2.3425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.13788360
-Hartree energ DENC = -37809.22322593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.11079031
PAW double counting = 31619.78622590 -30950.20883985
entropy T*S EENTRO = 0.00314749
eigenvalues EBANDS = -2630.20753009
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71967437 eV
energy without entropy = -445.72282185 energy(sigma->0) = -445.72072353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.4569495E-01 (-0.5148692E-01)
number of electron 326.0000139 magnetization
augmentation part 9.2153296 magnetization
Broyden mixing:
rms(total) = 0.84391E-01 rms(broyden)= 0.84364E-01
rms(prec ) = 0.89460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4425
2.5024 1.0926 1.0926 1.0826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.13788360
-Hartree energ DENC = -37856.89876057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28131716
PAW double counting = 34676.96443430 -34007.60322741
entropy T*S EENTRO = 0.00317070
eigenvalues EBANDS = -2586.44067140
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67397942 eV
energy without entropy = -445.67715012 energy(sigma->0) = -445.67503632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.9639252E-02 (-0.1267649E-01)
number of electron 326.0000139 magnetization
augmentation part 9.1727441 magnetization
Broyden mixing:
rms(total) = 0.49864E-01 rms(broyden)= 0.49818E-01
rms(prec ) = 0.53386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4643
2.3764 1.7682 1.0098 1.0834 1.0834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.13788360
-Hartree energ DENC = -37867.83373725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02515506
PAW double counting = 35058.37796832 -34388.95555860
entropy T*S EENTRO = 0.00316270
eigenvalues EBANDS = -2576.32036670
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68361867 eV
energy without entropy = -445.68678137 energy(sigma->0) = -445.68467290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.3629876E-02 (-0.2047717E-02)
number of electron 326.0000138 magnetization
augmentation part 9.1892272 magnetization
Broyden mixing:
rms(total) = 0.17861E-01 rms(broyden)= 0.17847E-01
rms(prec ) = 0.21434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4644
2.5526 1.9904 1.1549 0.9872 1.0506 1.0506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.13788360
-Hartree energ DENC = -37866.60286351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87311824
PAW double counting = 34889.94921001 -34220.40555400
entropy T*S EENTRO = 0.00315013
eigenvalues EBANDS = -2577.52406721
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68724855 eV
energy without entropy = -445.69039867 energy(sigma->0) = -445.68829859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.2335105E-02 (-0.6186303E-03)
number of electron 326.0000138 magnetization
augmentation part 9.1909697 magnetization
Broyden mixing:
rms(total) = 0.11052E-01 rms(broyden)= 0.11048E-01
rms(prec ) = 0.14056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4907
2.7487 2.4312 0.9542 1.1024 1.1024 1.0479 1.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.13788360
-Hartree energ DENC = -37869.77140677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06348401
PAW double counting = 34902.55433178 -34233.01050283
entropy T*S EENTRO = 0.00314913
eigenvalues EBANDS = -2574.54839678
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68958365 eV
energy without entropy = -445.69273278 energy(sigma->0) = -445.69063336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2004904E-02 (-0.2807484E-03)
number of electron 326.0000138 magnetization
augmentation part 9.1847768 magnetization
Broyden mixing:
rms(total) = 0.62938E-02 rms(broyden)= 0.62881E-02
rms(prec ) = 0.86697E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4244
2.6881 2.2428 1.1706 1.0181 1.1262 1.1262 1.0116 1.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.13788360
-Hartree energ DENC = -37871.66220848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15356612
PAW double counting = 34888.72446812 -34219.17245103
entropy T*S EENTRO = 0.00314560
eigenvalues EBANDS = -2572.75786667
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69158855 eV
energy without entropy = -445.69473415 energy(sigma->0) = -445.69263709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.9619807E-03 (-0.4141864E-04)
number of electron 326.0000138 magnetization
augmentation part 9.1868588 magnetization
Broyden mixing:
rms(total) = 0.43449E-02 rms(broyden)= 0.43433E-02
rms(prec ) = 0.67910E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4536
2.9054 2.3012 1.6971 1.1223 1.1223 0.9598 0.9403 1.0170 1.0170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.13788360
-Hartree energ DENC = -37871.64804601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15113741
PAW double counting = 34882.00285566 -34212.45416056
entropy T*S EENTRO = 0.00314575
eigenvalues EBANDS = -2572.76724059
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69255054 eV
energy without entropy = -445.69569629 energy(sigma->0) = -445.69359912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.2447826E-02 (-0.5371663E-04)
number of electron 326.0000138 magnetization
augmentation part 9.1861493 magnetization
Broyden mixing:
rms(total) = 0.30326E-02 rms(broyden)= 0.30307E-02
rms(prec ) = 0.44255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5066
3.3233 2.3716 2.3716 1.0183 1.0183 1.0712 1.0712 1.1050 0.8579 0.8579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.13788360
-Hartree energ DENC = -37872.49449962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18981635
PAW double counting = 34866.18121348 -34196.64151153
entropy T*S EENTRO = 0.00314488
eigenvalues EBANDS = -2571.95291973
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69499836 eV
energy without entropy = -445.69814324 energy(sigma->0) = -445.69604666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1638967E-02 (-0.3278645E-04)
number of electron 326.0000138 magnetization
augmentation part 9.1875500 magnetization
Broyden mixing:
rms(total) = 0.25256E-02 rms(broyden)= 0.25243E-02
rms(prec ) = 0.32313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5094
3.7874 2.5292 2.3005 1.0006 1.0006 1.1591 1.0359 1.0359 0.8676 0.9435
0.9435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.13788360
-Hartree energ DENC = -37872.54822424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18767411
PAW double counting = 34859.08312749 -34189.54406324
entropy T*S EENTRO = 0.00314429
eigenvalues EBANDS = -2571.89805355
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69663733 eV
energy without entropy = -445.69978162 energy(sigma->0) = -445.69768542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.9176984E-03 (-0.1546493E-04)
number of electron 326.0000138 magnetization
augmentation part 9.1887378 magnetization
Broyden mixing:
rms(total) = 0.18115E-02 rms(broyden)= 0.18105E-02
rms(prec ) = 0.22425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
4.3126 2.6083 2.2553 1.3217 1.3217 1.0209 1.0209 1.0180 1.0180 0.8913
0.9472 0.9472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.13788360
-Hartree energ DENC = -37872.43445502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18343957
PAW double counting = 34862.91664946 -34193.37413242
entropy T*S EENTRO = 0.00314420
eigenvalues EBANDS = -2572.01195862
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69755503 eV
energy without entropy = -445.70069922 energy(sigma->0) = -445.69860309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.6148831E-03 (-0.8673890E-05)
number of electron 326.0000138 magnetization
augmentation part 9.1881788 magnetization
Broyden mixing:
rms(total) = 0.14037E-02 rms(broyden)= 0.14029E-02
rms(prec ) = 0.16471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6984
5.6859 2.8910 2.4278 2.1478 1.0068 1.0068 1.0023 1.0023 1.0289 1.0289
0.8871 0.9817 0.9817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.13788360
-Hartree energ DENC = -37872.33505140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18414965
PAW double counting = 34872.07670534 -34202.53459328
entropy T*S EENTRO = 0.00314422
eigenvalues EBANDS = -2572.11228225
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69816991 eV
energy without entropy = -445.70131414 energy(sigma->0) = -445.69921799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.3485769E-03 (-0.5278691E-05)
number of electron 326.0000138 magnetization
augmentation part 9.1881862 magnetization
Broyden mixing:
rms(total) = 0.81756E-03 rms(broyden)= 0.81698E-03
rms(prec ) = 0.92876E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6917
6.1622 2.9655 2.3085 2.3085 1.0819 1.0819 1.0186 1.0186 0.9729 0.9729
1.0320 0.8610 0.9496 0.9496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.13788360
-Hartree energ DENC = -37872.10858279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17914550
PAW double counting = 34877.29300844 -34207.75067566
entropy T*S EENTRO = 0.00314447
eigenvalues EBANDS = -2572.33431626
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69851849 eV
energy without entropy = -445.70166296 energy(sigma->0) = -445.69956665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.6368845E-04 (-0.3612652E-05)
number of electron 326.0000138 magnetization
augmentation part 9.1878891 magnetization
Broyden mixing:
rms(total) = 0.89089E-03 rms(broyden)= 0.89000E-03
rms(prec ) = 0.96639E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6378
6.3441 3.0356 2.3282 2.3282 1.0646 1.0646 1.0321 1.0321 0.9797 0.9797
0.8927 0.8927 0.9097 0.9097 0.7730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.13788360
-Hartree energ DENC = -37872.03227607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17803293
PAW double counting = 34875.84603873 -34206.30392380
entropy T*S EENTRO = 0.00314455
eigenvalues EBANDS = -2572.40935632
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69858218 eV
energy without entropy = -445.70172673 energy(sigma->0) = -445.69963036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.3089351E-04 (-0.4617075E-06)
number of electron 326.0000138 magnetization
augmentation part 9.1879489 magnetization
Broyden mixing:
rms(total) = 0.62316E-03 rms(broyden)= 0.62310E-03
rms(prec ) = 0.69179E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6848
6.9426 3.0376 2.3156 2.3156 1.0234 1.0234 1.3430 1.3430 0.9657 0.9657
1.0201 1.0201 1.0830 0.8382 0.8596 0.8596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.13788360
-Hartree energ DENC = -37871.97796314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17696743
PAW double counting = 34875.56253471 -34206.01955355
entropy T*S EENTRO = 0.00314454
eigenvalues EBANDS = -2572.46350086
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69861307 eV
energy without entropy = -445.70175761 energy(sigma->0) = -445.69966125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.5563259E-04 (-0.8429919E-06)
number of electron 326.0000138 magnetization
augmentation part 9.1879062 magnetization
Broyden mixing:
rms(total) = 0.30850E-03 rms(broyden)= 0.30806E-03
rms(prec ) = 0.36218E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6896
7.2400 3.1471 2.3797 2.1701 1.9557 1.0158 1.0158 0.9690 0.9690 1.0627
1.0627 1.1234 1.1234 0.8639 0.8639 0.8803 0.8803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.13788360
-Hartree energ DENC = -37871.89771044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17722646
PAW double counting = 34874.61180865 -34205.06840762
entropy T*S EENTRO = 0.00314451
eigenvalues EBANDS = -2572.54448808
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69866870 eV
energy without entropy = -445.70181321 energy(sigma->0) = -445.69971687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.2947584E-04 (-0.3618708E-06)
number of electron 326.0000138 magnetization
augmentation part 9.1878255 magnetization
Broyden mixing:
rms(total) = 0.35600E-03 rms(broyden)= 0.35587E-03
rms(prec ) = 0.38891E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7081
7.5445 3.2507 2.6192 2.3129 1.9726 1.0442 1.0442 1.2809 1.2809 1.0304
1.0304 1.0057 1.0057 0.9634 0.9634 0.8357 0.7800 0.7800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.13788360
-Hartree energ DENC = -37871.83370410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17699753
PAW double counting = 34874.11008223 -34204.56678844
entropy T*S EENTRO = 0.00314449
eigenvalues EBANDS = -2572.60818769
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69869818 eV
energy without entropy = -445.70184267 energy(sigma->0) = -445.69974634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.1907411E-04 (-0.2403163E-06)
number of electron 326.0000138 magnetization
augmentation part 9.1878029 magnetization
Broyden mixing:
rms(total) = 0.19438E-03 rms(broyden)= 0.19429E-03
rms(prec ) = 0.21631E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7180
7.7771 3.5392 2.7948 2.3393 2.1492 1.1135 1.1135 1.0960 1.0960 0.8796
0.8796 1.0936 1.0936 1.1622 0.9175 0.9175 0.9439 0.9439 0.7925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.13788360
-Hartree energ DENC = -37871.77729087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17674759
PAW double counting = 34873.36354951 -34203.82062106
entropy T*S EENTRO = 0.00314449
eigenvalues EBANDS = -2572.66400472
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69871725 eV
energy without entropy = -445.70186174 energy(sigma->0) = -445.69976541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.1028313E-04 (-0.2169965E-06)
number of electron 326.0000138 magnetization
augmentation part 9.1878492 magnetization
Broyden mixing:
rms(total) = 0.14659E-03 rms(broyden)= 0.14641E-03
rms(prec ) = 0.16011E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7104
7.8135 3.8616 2.8358 2.3165 2.3165 1.1725 1.1725 1.1175 1.1175 1.1291
1.1291 1.0369 1.0369 0.9325 0.9325 0.8365 0.8365 0.9235 0.9235 0.7665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.13788360
-Hartree energ DENC = -37871.73381685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17604316
PAW double counting = 34872.99146167 -34203.44841350
entropy T*S EENTRO = 0.00314448
eigenvalues EBANDS = -2572.70690430
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69872753 eV
energy without entropy = -445.70187202 energy(sigma->0) = -445.69977570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.4777616E-05 (-0.5617847E-07)
number of electron 326.0000138 magnetization
augmentation part 9.1878492 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.13788360
-Hartree energ DENC = -37871.71563039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17608688
PAW double counting = 34873.13329975 -34203.59012733
entropy T*S EENTRO = 0.00314447
eigenvalues EBANDS = -2572.72526350
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69873231 eV
energy without entropy = -445.70187678 energy(sigma->0) = -445.69978047
--------------------------------------------------------------------------------------------------------
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 -89.3079 2 -89.3485 3 -89.3030 4 -89.3353 5 -89.6297
6 -89.5925 7 -89.2299 8 -89.6599 9 -89.2229 10 -89.6543
11 -91.2952 12 -89.2675 13 -89.3153 14 -89.2822 15 -89.3597
16 -89.6272 17 -89.5937 18 -89.3501 19 -89.6576 20 -89.3562
21 -89.6641 22 -89.2996 23 -89.3738 24 -89.3045 25 -89.3296
26 -89.8145 27 -89.5839 28 -89.1941 29 -89.6608 30 -89.2141
31 -89.6535 32 -89.2786 33 -89.3218 34 -89.2836 35 -89.3695
36 -89.5516 37 -89.8649 38 -89.3816 39 -89.6479 40 -89.4076
41 -89.6647 42 -91.2796 43 -76.9464 44 -76.5116 45 -76.4727
46 -76.4763 47 -76.4638 48 -76.3144 49 -76.4732 50 -76.4749
51 -76.4201 52 -76.4492 53 -76.4672 54 -76.4748 55 -76.5026
56 -76.9649 57 -76.4808 58 -76.4716 59 -39.7287 60 -39.7768
61 -39.8058 62 -39.6879 63 -40.3443 64 -39.8075 65 -39.7762
66 -40.4822 67 -39.6020 68 -39.7854 69 -39.8050 70 -39.6788
71 -39.8036 72 -39.7741 73 -40.0168 74 -70.8641 75 -81.4260
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
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 29345.88523-34693.71871 28503.90569 63.09295 -20.09109 -73.01588
Hartree 33744.38228-28436.71037 32563.96816 1.91002 24.48516 -0.12402
E(xc) -1328.84223 -1330.10458 -1327.82679 0.27613 -0.10588 -0.27581
Local -67345.65996 58869.96333-65305.45664 -56.93962 -15.42543 52.21640
n-local 903.38773 906.96581 904.29379 1.54328 -2.79669 -0.32682
augment -25.39296 -20.54676 -22.02571 -1.12949 1.02069 2.89678
Kinetic 4561.31346 4542.24055 4518.82866 -8.83255 12.18380 17.63797
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.3697949 -17.3540779 -19.7561954 -0.0792842 -0.7294439 -0.9913708
in kB -0.2816939 -13.2195937 -15.0494240 -0.0603953 -0.5556591 -0.7551838
external PRESSURE = -9.5169039 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
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50464 7.78913 0.68753 -0.005518 0.022829 0.037906
6.50881 9.75602 4.81547 -0.008231 -0.029318 -0.038824
0.75689 7.78488 2.08889 -0.000552 0.002867 -0.030065
0.75568 9.71615 3.44726 -0.023301 -0.006274 0.019610
6.55131 13.67128 4.73144 -0.020907 0.124356 0.064015
0.77496 13.59535 3.33141 0.049383 0.026064 -0.006177
6.51589 11.63685 0.68210 -0.000805 -0.038663 0.025624
6.47655 5.81582 4.79003 0.004868 -0.002558 0.001992
0.75212 11.61408 2.07274 0.012011 -0.042133 -0.076553
0.72846 5.79754 3.40514 -0.002569 0.003935 -0.003343
2.54722 16.58608 5.58923 -0.276511 0.838865 0.053650
6.50805 7.79833 6.12414 0.002448 -0.006209 0.035777
6.51066 9.72728 10.16864 -0.005171 -0.025946 -0.050507
0.76211 7.82148 7.51660 -0.017132 -0.045435 -0.058451
0.76297 9.80004 8.80572 -0.005814 -0.073916 0.087463
6.53052 13.64165 10.25568 -0.042845 -0.028487 0.180409
0.81284 13.70302 8.96053 0.086381 0.267625 -0.244777
6.51663 11.73839 6.11265 -0.014659 0.019931 0.063385
6.47610 5.79691 10.21357 0.006707 0.012662 -0.000543
0.75868 11.79018 7.51391 -0.023498 -0.017649 -0.022886
0.73067 5.82218 8.83247 0.004390 0.004049 0.003341
2.67243 7.78618 0.68752 0.012366 0.002036 0.042170
2.67287 9.75828 4.80838 0.013583 -0.059382 -0.109860
4.58843 7.79094 2.09111 0.003296 0.007707 -0.027717
4.59522 9.72508 3.45084 0.033746 -0.033457 0.024032
2.70582 13.59173 4.66531 -0.033205 0.075326 0.024658
4.65588 13.61463 3.34429 -0.088024 0.066164 0.006396
2.69037 11.59789 0.73898 0.014037 0.005331 0.016441
2.64401 5.81589 4.78875 -0.000129 -0.017472 -0.007628
4.62149 11.62212 2.07693 -0.020956 0.009033 0.005265
4.55998 5.80143 3.40680 0.007176 0.013919 -0.015024
2.67225 7.80104 6.11588 0.003105 -0.036787 0.058163
2.67565 9.72297 10.17396 0.008024 -0.001924 -0.032568
4.58727 7.80931 7.50967 0.010171 -0.008970 -0.044687
4.59167 9.78044 8.80987 0.007960 -0.045119 0.072414
2.70824 13.58038 10.32366 -0.047503 0.053079 0.042368
4.58880 13.65724 8.92894 0.040495 -0.033769 0.053324
2.66882 11.71584 6.12387 0.022146 0.149497 0.047921
2.64496 5.79570 10.21506 0.006130 -0.002394 0.005057
4.59413 11.75723 7.49711 0.023710 -0.038597 -0.080046
4.55956 5.81648 8.83122 0.004696 -0.006262 0.010235
4.64832 16.67389 7.97798 0.197487 0.421051 -0.177954
2.64576 14.99833 5.59838 0.138529 -0.430303 -0.172813
0.84667 14.94553 2.31200 -0.027126 -0.061017 -0.025938
2.56312 4.51190 5.86026 0.017368 0.004985 0.040039
0.64517 4.48460 2.34376 0.021598 0.012393 -0.029685
2.78874 14.92327 0.50917 -0.016346 -0.019285 0.058170
1.02972 15.18717 8.19559 -0.033720 -0.358068 0.184428
2.56210 4.48598 0.44245 0.019590 0.002314 0.029241
0.64830 4.52947 7.74685 0.020302 0.018231 -0.033503
6.51995 15.02630 5.72808 -0.052296 -0.197472 -0.110602
4.69614 14.95991 2.31951 -0.008960 -0.089416 -0.011309
6.39380 4.51328 5.86330 0.020855 0.001669 0.034318
4.47861 4.48989 2.34361 0.022214 0.012300 -0.027409
6.59103 14.96076 0.47568 -0.027869 -0.008464 0.009369
4.52687 15.07528 8.03012 -0.051908 0.050890 0.147262
6.39334 4.48663 0.44085 0.025195 0.019943 0.023864
4.47879 4.52172 7.74861 0.019854 0.010427 -0.034204
0.09138 15.02347 1.64433 0.005921 0.037941 0.042213
7.15257 4.43565 6.51941 -0.018031 0.004971 -0.021890
1.40215 4.40000 1.68785 -0.019335 0.010141 0.025526
2.01608 15.03681 1.15115 0.059187 -0.027717 -0.049347
0.23456 15.69009 7.94588 -0.077539 0.099900 -0.062092
7.15056 4.40249 1.09678 -0.023332 0.008519 -0.026666
1.40805 4.44444 7.09239 -0.020595 0.010494 0.027659
7.17885 15.72870 5.58097 0.025957 0.104195 -0.014145
3.93023 15.02710 1.65701 0.037523 0.010397 0.066569
3.32193 4.42997 6.51539 -0.018772 0.010325 -0.020651
5.23565 4.40664 1.68752 -0.023619 0.006504 0.025867
5.83273 15.04197 1.14242 0.035983 -0.009308 -0.047601
3.31901 4.40333 1.09873 -0.020815 0.008650 -0.025698
5.23830 4.43996 7.09346 -0.018051 0.007022 0.025220
3.17483 19.18061 7.25159 0.041006 -0.977881 -0.200259
3.73670 17.37394 6.63139 -0.495780 -0.551774 0.531586
6.16811 17.15087 7.76392 -0.237821 -0.302900 0.290460
2.66235 17.24312 4.14819 0.205255 -0.115824 -0.031827
4.11962 17.37490 9.30348 0.015730 -0.196270 0.068038
1.06852 17.00600 6.07903 0.173945 -0.060678 0.002030
3.13665 20.09357 7.43142 -0.083153 0.946157 0.202577
4.72522 17.99554 5.81297 0.432069 0.482406 -0.842802
-----------------------------------------------------------------------------------
total drift: 0.047307 -0.009839 0.016562
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6987323126 eV
energy without entropy= -445.7018767850 energy(sigma->0) = -445.69978047
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.723 0.925 0.057 1.705
2 0.722 0.931 0.062 1.714
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.718
5 0.705 0.923 0.153 1.781
6 0.708 0.933 0.149 1.790
7 0.724 0.943 0.060 1.726
8 0.706 0.915 0.147 1.769
9 0.723 0.946 0.061 1.730
10 0.706 0.917 0.148 1.770
11 0.630 0.957 0.487 2.075
12 0.724 0.929 0.057 1.710
13 0.722 0.934 0.062 1.718
14 0.724 0.926 0.057 1.707
15 0.722 0.927 0.061 1.710
16 0.708 0.929 0.149 1.786
17 0.706 0.923 0.153 1.782
18 0.723 0.928 0.057 1.708
19 0.706 0.916 0.148 1.770
20 0.724 0.924 0.056 1.704
21 0.706 0.915 0.147 1.768
22 0.723 0.926 0.057 1.707
23 0.722 0.932 0.062 1.715
24 0.723 0.925 0.057 1.705
25 0.722 0.933 0.062 1.717
26 0.709 0.910 0.148 1.767
27 0.708 0.927 0.149 1.784
28 0.723 0.949 0.061 1.733
29 0.706 0.916 0.148 1.770
30 0.723 0.945 0.060 1.729
31 0.706 0.917 0.148 1.770
32 0.724 0.929 0.058 1.711
33 0.722 0.934 0.062 1.718
34 0.724 0.927 0.057 1.708
35 0.722 0.927 0.061 1.711
36 0.708 0.936 0.151 1.795
37 0.706 0.913 0.152 1.772
38 0.722 0.931 0.058 1.711
39 0.706 0.918 0.148 1.772
40 0.722 0.926 0.057 1.705
41 0.706 0.915 0.148 1.769
42 0.627 0.950 0.482 2.059
43 1.238 2.974 0.006 4.218
44 1.248 2.930 0.009 4.186
45 1.247 2.931 0.009 4.187
46 1.247 2.930 0.009 4.186
47 1.247 2.933 0.009 4.189
48 1.248 2.929 0.010 4.188
49 1.247 2.930 0.009 4.186
50 1.247 2.931 0.009 4.187
51 1.246 2.934 0.010 4.190
52 1.248 2.929 0.009 4.186
53 1.247 2.931 0.009 4.187
54 1.247 2.930 0.009 4.186
55 1.247 2.930 0.009 4.186
56 1.237 2.971 0.005 4.213
57 1.247 2.930 0.009 4.186
58 1.247 2.931 0.009 4.187
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.151 0.006 0.000 0.157
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.144
66 0.150 0.006 0.000 0.157
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 0.138 0.006 0.000 0.145
73 0.148 0.008 0.001 0.156
74 0.986 2.071 0.022 3.079
75 1.474 3.748 0.005 5.227
76 1.475 3.748 0.006 5.229
77 1.476 3.746 0.006 5.228
78 1.473 3.751 0.005 5.230
79 1.472 3.756 0.008 5.236
80 1.492 3.649 0.011 5.152
--------------------------------------------------
tot 61.80 110.52 4.99 177.31
total amount of memory used by VASP MPI-rank0 810196. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9181. 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): 724.925
User time (sec): 723.337
System time (sec): 1.588
Elapsed time (sec): 725.016
Maximum memory used (kb): 1591560.
Average memory used (kb): N/A
Minor page faults: 161760
Major page faults: 0
Voluntary context switches: 7749