./iterations/neb0_image05_iter27_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 14:13:07
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.307 0.063- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.36 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 0.383 0.318- 9 2.34 2 2.35 23 2.36 3 2.36
5 0.856 0.541 0.436- 51 1.67 6 2.35 27 2.36 18 2.38
6 0.103 0.537 0.307- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.848 0.459 0.066- 13 2.34 30 2.35 9 2.36 16 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.192- 4 2.34 28 2.36 7 2.36 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.324 0.656 0.521- 43 1.58 76 1.58 78 1.60 74 1.76
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.35 15 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.39
16 0.849 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.37
17 0.100 0.542 0.824- 48 1.63 16 2.35 36 2.35 20 2.42
18 0.850 0.464 0.562- 20 2.37 2 2.37 40 2.37 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.692- 18 2.37 38 2.37 15 2.39 17 2.42
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 24 2.37 3 2.37 39 2.38
23 0.349 0.385 0.444- 25 2.35 4 2.36 32 2.36 38 2.38
24 0.599 0.307 0.193- 25 2.36 1 2.37 22 2.37 31 2.38
25 0.600 0.383 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.540 0.433- 43 1.68 27 2.35 6 2.36 38 2.39
27 0.607 0.539 0.310- 52 1.68 26 2.35 5 2.36 30 2.37
28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.601 0.459 0.195- 25 2.34 7 2.35 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.348 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.36 15 2.36 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.349 0.537 0.950- 47 1.69 37 2.35 28 2.35 17 2.35
37 0.597 0.540 0.824- 56 1.69 36 2.35 16 2.36 40 2.39
38 0.350 0.464 0.563- 40 2.37 20 2.37 23 2.38 26 2.39
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.692- 38 2.37 18 2.37 35 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.607 0.660 0.741- 77 1.58 75 1.58 56 1.60 74 1.78
43 0.355 0.595 0.519- 11 1.58 26 1.68
44 0.112 0.590 0.211- 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 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.69
48 0.133 0.601 0.762- 63 0.98 17 1.63
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.854 0.594 0.529- 66 0.98 5 1.67
52 0.614 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.592 0.597 0.743- 42 1.60 37 1.69
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.045 0.623 0.724- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.945 0.621 0.523- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.434 0.751 0.654- 79 0.97
74 0.478 0.687 0.619- 80 1.56 11 1.76 42 1.78
75 0.803 0.677 0.720- 42 1.58
76 0.342 0.678 0.385- 11 1.58
77 0.549 0.681 0.871- 42 1.58
78 0.129 0.669 0.564- 11 1.60
79 0.423 0.788 0.675- 73 0.97
80 0.581 0.720 0.523- 74 1.56
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)
0.848613020 0.307324970 0.063161210
0.849139610 0.385168420 0.444285240
0.098566810 0.307129580 0.192587150
0.098634400 0.383307900 0.317892360
0.856341090 0.541226410 0.436248200
0.103070400 0.537397360 0.307384880
0.848008700 0.458585720 0.066174430
0.845125350 0.229481230 0.442055690
0.099356460 0.458454020 0.191806960
0.094949230 0.228718400 0.314018130
0.324006930 0.656180040 0.521068220
0.849019090 0.307799660 0.564888170
0.849235260 0.383938330 0.938930710
0.098791800 0.308415890 0.693828120
0.099680640 0.386576520 0.813024570
0.848914590 0.537277160 0.948550770
0.099697160 0.542457610 0.823718150
0.850423910 0.464027710 0.562046550
0.845146840 0.228692610 0.942539800
0.099209150 0.465172550 0.691682480
0.095223470 0.229649890 0.814990470
0.348688910 0.307311970 0.063220860
0.349330880 0.384901350 0.443609970
0.598701690 0.307430030 0.192649120
0.599727980 0.383455530 0.318293950
0.353988470 0.539510110 0.432810330
0.606544910 0.538956030 0.309772780
0.351564390 0.458592040 0.067514370
0.345014860 0.229248250 0.441880420
0.600804880 0.459330680 0.195061760
0.595119690 0.228970260 0.314048150
0.348455930 0.307563230 0.564785940
0.349920480 0.384054780 0.939475840
0.598730300 0.308061510 0.693169010
0.599504930 0.386077280 0.812457690
0.348537240 0.536726510 0.950462780
0.596914240 0.539786750 0.824254390
0.350081600 0.463508750 0.563313890
0.345127250 0.228690860 0.942694690
0.600696210 0.464560730 0.691604070
0.595073040 0.229428430 0.814927910
0.607488030 0.659688160 0.740568380
0.355431800 0.594630120 0.518779820
0.111972200 0.589854420 0.211363910
0.334068150 0.177897830 0.540921950
0.083765730 0.177009080 0.215968520
0.363293410 0.589020710 0.046332230
0.133383860 0.600510740 0.762458020
0.333901110 0.177098480 0.041065120
0.084106760 0.178861990 0.714396360
0.854384910 0.593850700 0.529252150
0.613872310 0.590530390 0.211718450
0.833893610 0.178203070 0.541291190
0.584113390 0.177281390 0.215923710
0.862036200 0.589695120 0.044157280
0.591565050 0.596608960 0.742641800
0.834015220 0.177133270 0.040984670
0.583939720 0.178533950 0.714630850
0.012370100 0.593487510 0.150696010
0.933203060 0.174958060 0.601483680
0.182878520 0.173544950 0.155827870
0.262661140 0.593508420 0.105707090
0.045436580 0.623247910 0.724016760
0.933064640 0.173666250 0.101197940
0.183628650 0.175333990 0.654471720
0.944929230 0.621044180 0.523019670
0.513668300 0.593864650 0.151206010
0.433237840 0.174581620 0.601176250
0.683130440 0.173772330 0.155710500
0.762889600 0.593747610 0.104598110
0.433008950 0.173683440 0.101222790
0.683388370 0.175169570 0.654566250
0.434427830 0.751364560 0.653648470
0.478355690 0.686546010 0.618849270
0.803082480 0.677449600 0.720171600
0.341537900 0.677522290 0.384592050
0.549440390 0.680974110 0.871111710
0.129324670 0.668882880 0.564150630
0.422752900 0.788341060 0.674582670
0.580712160 0.720187840 0.522899700
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)
0.84861302 0.30732497 0.06316121
0.84913961 0.38516842 0.44428524
0.09856681 0.30712958 0.19258715
0.09863440 0.38330790 0.31789236
0.85634109 0.54122641 0.43624820
0.10307040 0.53739736 0.30738488
0.84800870 0.45858572 0.06617443
0.84512535 0.22948123 0.44205569
0.09935646 0.45845402 0.19180696
0.09494923 0.22871840 0.31401813
0.32400693 0.65618004 0.52106822
0.84901909 0.30779966 0.56488817
0.84923526 0.38393833 0.93893071
0.09879180 0.30841589 0.69382812
0.09968064 0.38657652 0.81302457
0.84891459 0.53727716 0.94855077
0.09969716 0.54245761 0.82371815
0.85042391 0.46402771 0.56204655
0.84514684 0.22869261 0.94253980
0.09920915 0.46517255 0.69168248
0.09522347 0.22964989 0.81499047
0.34868891 0.30731197 0.06322086
0.34933088 0.38490135 0.44360997
0.59870169 0.30743003 0.19264912
0.59972798 0.38345553 0.31829395
0.35398847 0.53951011 0.43281033
0.60654491 0.53895603 0.30977278
0.35156439 0.45859204 0.06751437
0.34501486 0.22924825 0.44188042
0.60080488 0.45933068 0.19506176
0.59511969 0.22897026 0.31404815
0.34845593 0.30756323 0.56478594
0.34992048 0.38405478 0.93947584
0.59873030 0.30806151 0.69316901
0.59950493 0.38607728 0.81245769
0.34853724 0.53672651 0.95046278
0.59691424 0.53978675 0.82425439
0.35008160 0.46350875 0.56331389
0.34512725 0.22869086 0.94269469
0.60069621 0.46456073 0.69160407
0.59507304 0.22942843 0.81492791
0.60748803 0.65968816 0.74056838
0.35543180 0.59463012 0.51877982
0.11197220 0.58985442 0.21136391
0.33406815 0.17789783 0.54092195
0.08376573 0.17700908 0.21596852
0.36329341 0.58902071 0.04633223
0.13338386 0.60051074 0.76245802
0.33390111 0.17709848 0.04106512
0.08410676 0.17886199 0.71439636
0.85438491 0.59385070 0.52925215
0.61387231 0.59053039 0.21171845
0.83389361 0.17820307 0.54129119
0.58411339 0.17728139 0.21592371
0.86203620 0.58969512 0.04415728
0.59156505 0.59660896 0.74264180
0.83401522 0.17713327 0.04098467
0.58393972 0.17853395 0.71463085
0.01237010 0.59348751 0.15069601
0.93320306 0.17495806 0.60148368
0.18287852 0.17354495 0.15582787
0.26266114 0.59350842 0.10570709
0.04543658 0.62324791 0.72401676
0.93306464 0.17366625 0.10119794
0.18362865 0.17533399 0.65447172
0.94492923 0.62104418 0.52301967
0.51366830 0.59386465 0.15120601
0.43323784 0.17458162 0.60117625
0.68313044 0.17377233 0.15571050
0.76288960 0.59374761 0.10459811
0.43300895 0.17368344 0.10122279
0.68338837 0.17516957 0.65456625
0.43442783 0.75136456 0.65364847
0.47835569 0.68654601 0.61884927
0.80308248 0.67744960 0.72017160
0.34153790 0.67752229 0.38459205
0.54944039 0.68097411 0.87111171
0.12932467 0.66888288 0.56415063
0.42275290 0.78834106 0.67458267
0.58071216 0.72018784 0.52289970
position of ions in cartesian coordinates (Angst):
6.50300643 7.78337366 0.68449445
6.50704175 9.75485244 4.81483466
0.75532732 7.77842517 2.08711702
0.75584527 9.70773254 3.44508216
6.56222741 13.70720830 4.72773517
0.78983878 13.61023302 3.33120986
6.49837547 11.61423366 0.71714950
6.47628007 5.81188753 4.79067245
0.76137849 11.61089820 2.07866190
0.72760544 5.79256794 3.40309612
2.48289751 16.61854693 5.64695178
6.50611819 7.79539575 6.12183997
6.50777472 9.72369893 10.17543623
0.75705144 7.81100251 7.51919573
0.76386271 9.79051426 8.81095865
6.50531739 13.60718881 10.27969132
0.76398931 13.73838992 8.92684776
6.51688346 11.75205859 6.09104459
6.47644475 5.79191478 10.21454887
0.76024964 11.78105304 7.49594287
0.72970697 5.81615904 8.83226362
2.67203799 7.78304441 0.68514090
2.67695747 9.74808857 4.80751658
4.58791092 7.78603443 2.08778860
4.59577548 9.71147144 3.44943429
2.71264904 13.66374095 4.69047808
4.64801430 13.64970821 3.35708816
2.69407308 11.61439372 0.73167078
2.64388337 5.80598703 4.78877300
4.60402788 11.63310067 2.11393501
4.56046170 5.79894660 3.40342145
2.67025264 7.78940788 6.12073208
2.68147563 9.72664817 10.18134394
4.58813016 7.80202741 7.51205279
4.59406623 9.77787041 8.80481523
2.67087572 13.59324294 10.30041227
4.57421351 13.67074719 8.93265913
2.68271031 11.73891530 6.10477909
2.64474463 5.79187046 10.21622746
4.60319513 11.76555796 7.49509312
4.56010421 5.81055030 8.83158564
4.65524152 16.70739428 8.02573208
2.72370943 15.05972135 5.62215179
0.85805417 14.93877101 2.29060565
2.55999764 4.50547602 5.86211181
0.64190517 4.48296736 2.34050700
2.78395373 14.91765631 0.50211442
1.02213386 15.20865510 8.26295580
2.55871760 4.48523152 0.44503338
0.64451851 4.52989453 7.74209910
6.54723700 15.03998160 5.73564316
4.70416490 14.95589076 2.29444789
6.39021012 4.51320659 5.86611336
4.47611932 4.48986394 2.34002139
6.60586960 14.93473655 0.47854392
4.53322213 15.10983784 8.04820227
6.39114203 4.48611262 0.44416152
4.47478847 4.52158652 7.74464033
0.09479331 15.03078338 1.63313184
7.15122837 4.43102282 6.51843503
1.40141639 4.39523411 1.68874714
2.01279858 15.03131295 1.14557522
0.34818506 15.78450122 7.84635787
7.15016764 4.39830618 1.09670839
1.40716471 4.44054370 7.09268019
7.24108718 15.72868911 5.66810015
3.93629155 15.04033490 1.63865884
3.31994489 4.42148902 6.51510333
5.23489687 4.40099278 1.68747517
5.84609929 15.03737072 1.13355691
3.31819088 4.39874154 1.09697769
5.23687342 4.43637956 7.09370464
3.32906390 19.02920912 7.08375842
3.66568749 17.38760156 6.70663044
6.15410135 17.15722406 7.80468687
2.61723908 17.15906502 4.16792404
4.21041665 17.24648650 9.44046409
0.99102788 16.94026160 6.11384706
3.23959775 19.96568335 7.31062779
4.45005535 18.23962127 5.66680000
--------------------------------------------------------------------------------------------------------
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 810251. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9236. 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 2375
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2095620E+04 (-0.1161286E+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 = 23160.95487782
-Hartree energ DENC = -37335.19536979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32210710
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00729070
eigenvalues EBANDS = -540.54184750
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2095.61982982 eV
energy without entropy = 2095.62712051 energy(sigma->0) = 2095.62226005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2236159E+04 (-0.2144328E+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 = 23160.95487782
-Hartree energ DENC = -37335.19536979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32210710
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00342273
eigenvalues EBANDS = -2776.71120810
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.53881735 eV
energy without entropy = -140.54224008 energy(sigma->0) = -140.53995826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3215209E+03 (-0.3183744E+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 = 23160.95487782
-Hartree energ DENC = -37335.19536979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32210710
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00321343
eigenvalues EBANDS = -3098.23189676
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.05971531 eV
energy without entropy = -462.06292874 energy(sigma->0) = -462.06078646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1260485E+02 (-0.1254352E+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 = 23160.95487782
-Hartree energ DENC = -37335.19536979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32210710
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00344675
eigenvalues EBANDS = -3110.83697571
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.66456095 eV
energy without entropy = -474.66800770 energy(sigma->0) = -474.66570986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.4395530E+00 (-0.4392932E+00)
number of electron 325.9999849 magnetization
augmentation part 11.8241995 magnetization
Broyden mixing:
rms(total) = 0.42357E+01 rms(broyden)= 0.42317E+01
rms(prec ) = 0.43892E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.95487782
-Hartree energ DENC = -37335.19536979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32210710
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00347643
eigenvalues EBANDS = -3111.27655839
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.10411394 eV
energy without entropy = -475.10759037 energy(sigma->0) = -475.10527275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.2940420E+02 (-0.1251896E+02)
number of electron 325.9999861 magnetization
augmentation part 9.5167144 magnetization
Broyden mixing:
rms(total) = 0.24896E+01 rms(broyden)= 0.24887E+01
rms(prec ) = 0.25164E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0783
1.0783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.95487782
-Hartree energ DENC = -37729.21011879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.13304403
PAW double counting = 19944.42354632 -19274.96253070
entropy T*S EENTRO = 0.00374359
eigenvalues EBANDS = -2706.92435068
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69991419 eV
energy without entropy = -445.70365778 energy(sigma->0) = -445.70116205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1476543E+00 (-0.1613496E+01)
number of electron 325.9999861 magnetization
augmentation part 8.9361246 magnetization
Broyden mixing:
rms(total) = 0.10502E+01 rms(broyden)= 0.10500E+01
rms(prec ) = 0.10752E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1994
1.1994 1.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.95487782
-Hartree energ DENC = -37799.89120088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.12335860
PAW double counting = 28420.32556853 -27751.00104529
entropy T*S EENTRO = 0.00325781
eigenvalues EBANDS = -2642.24425931
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.84756851 eV
energy without entropy = -445.85082631 energy(sigma->0) = -445.84865444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.5135205E+00 (-0.1885903E+00)
number of electron 325.9999861 magnetization
augmentation part 9.1654513 magnetization
Broyden mixing:
rms(total) = 0.44894E+00 rms(broyden)= 0.44889E+00
rms(prec ) = 0.46247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4771
1.0421 1.0421 2.3470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.95487782
-Hartree energ DENC = -37814.10744638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.95470746
PAW double counting = 31751.58710074 -31081.97569214
entropy T*S EENTRO = 0.01288195
eigenvalues EBANDS = -2629.64235165
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33404799 eV
energy without entropy = -445.34692994 energy(sigma->0) = -445.33834197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.5480071E-01 (-0.5418697E-01)
number of electron 325.9999861 magnetization
augmentation part 9.2225309 magnetization
Broyden mixing:
rms(total) = 0.86153E-01 rms(broyden)= 0.86115E-01
rms(prec ) = 0.91919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4302
2.4946 1.0905 1.0905 1.0451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.95487782
-Hartree energ DENC = -37862.68753289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13927720
PAW double counting = 34829.27627882 -34159.90116594
entropy T*S EENTRO = 0.02051860
eigenvalues EBANDS = -2584.96337511
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27924728 eV
energy without entropy = -445.29976588 energy(sigma->0) = -445.28608681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.7008256E-02 (-0.1273601E-01)
number of electron 325.9999861 magnetization
augmentation part 9.1850888 magnetization
Broyden mixing:
rms(total) = 0.53902E-01 rms(broyden)= 0.53850E-01
rms(prec ) = 0.57480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3644
2.4415 1.3212 0.9945 1.0325 1.0325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.95487782
-Hartree energ DENC = -37873.42079096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85143385
PAW double counting = 35186.19318500 -34516.78109494
entropy T*S EENTRO = 0.00977500
eigenvalues EBANDS = -2574.97551551
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28625554 eV
energy without entropy = -445.29603054 energy(sigma->0) = -445.28951387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3404832E-02 (-0.1989729E-02)
number of electron 325.9999861 magnetization
augmentation part 9.1891322 magnetization
Broyden mixing:
rms(total) = 0.29093E-01 rms(broyden)= 0.29049E-01
rms(prec ) = 0.33120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3500
2.5175 1.7966 1.0158 1.0158 0.8773 0.8773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.95487782
-Hartree energ DENC = -37873.25310303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79627683
PAW double counting = 35082.84054166 -34413.34935113
entropy T*S EENTRO = 0.02000266
eigenvalues EBANDS = -2575.18077939
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28966037 eV
energy without entropy = -445.30966303 energy(sigma->0) = -445.29632792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2558786E-02 (-0.6365544E-03)
number of electron 325.9999861 magnetization
augmentation part 9.1938172 magnetization
Broyden mixing:
rms(total) = 0.14062E-01 rms(broyden)= 0.14046E-01
rms(prec ) = 0.17259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3643
2.5588 2.2680 1.0010 1.0010 1.0096 1.0096 0.7025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.95487782
-Hartree energ DENC = -37875.40120625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89067092
PAW double counting = 35064.85768981 -34395.33382806
entropy T*S EENTRO = 0.01568692
eigenvalues EBANDS = -2573.15798452
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29221915 eV
energy without entropy = -445.30790607 energy(sigma->0) = -445.29744813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2268852E-02 (-0.2374566E-03)
number of electron 325.9999861 magnetization
augmentation part 9.1949842 magnetization
Broyden mixing:
rms(total) = 0.70093E-02 rms(broyden)= 0.70012E-02
rms(prec ) = 0.10136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3628
2.7467 2.4019 1.0129 1.0129 1.0405 1.0405 0.8234 0.8234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.95487782
-Hartree energ DENC = -37877.33216587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98109522
PAW double counting = 35032.70734290 -34363.17221873
entropy T*S EENTRO = 0.01453364
eigenvalues EBANDS = -2571.32982720
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29448801 eV
energy without entropy = -445.30902165 energy(sigma->0) = -445.29933255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1913810E-02 (-0.8382938E-04)
number of electron 325.9999861 magnetization
augmentation part 9.1939676 magnetization
Broyden mixing:
rms(total) = 0.46170E-02 rms(broyden)= 0.46109E-02
rms(prec ) = 0.71505E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3274
2.7743 2.4042 1.0514 1.0514 1.0701 1.0701 0.8845 0.8845 0.7566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.95487782
-Hartree energ DENC = -37878.34319432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02479426
PAW double counting = 35019.20319321 -34349.66587952
entropy T*S EENTRO = 0.01571238
eigenvalues EBANDS = -2570.36777986
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29640182 eV
energy without entropy = -445.31211420 energy(sigma->0) = -445.30163928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1331360E-02 (-0.2821524E-04)
number of electron 325.9999861 magnetization
augmentation part 9.1948313 magnetization
Broyden mixing:
rms(total) = 0.34207E-02 rms(broyden)= 0.34194E-02
rms(prec ) = 0.55855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4020
3.0359 2.3963 1.8986 0.9743 0.9743 1.0858 1.0858 0.9773 0.7961 0.7961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.95487782
-Hartree energ DENC = -37878.63112629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03216729
PAW double counting = 35013.60162886 -34344.06623706
entropy T*S EENTRO = 0.01522796
eigenvalues EBANDS = -2570.08614597
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29773318 eV
energy without entropy = -445.31296114 energy(sigma->0) = -445.30280916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2504366E-02 (-0.3772911E-04)
number of electron 325.9999861 magnetization
augmentation part 9.1948350 magnetization
Broyden mixing:
rms(total) = 0.21433E-02 rms(broyden)= 0.21416E-02
rms(prec ) = 0.33567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4560
3.5749 2.5571 2.4087 0.9600 0.9600 1.0109 1.0109 1.0093 0.9427 0.7907
0.7907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.95487782
-Hartree energ DENC = -37879.26932251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05861408
PAW double counting = 35008.84186336 -34339.31327189
entropy T*S EENTRO = 0.01546026
eigenvalues EBANDS = -2569.47033288
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30023754 eV
energy without entropy = -445.31569781 energy(sigma->0) = -445.30539096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1456827E-02 (-0.2571030E-04)
number of electron 325.9999861 magnetization
augmentation part 9.1954515 magnetization
Broyden mixing:
rms(total) = 0.18280E-02 rms(broyden)= 0.18261E-02
rms(prec ) = 0.23699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4470
3.9527 2.5236 2.4794 0.9555 0.9555 1.0164 1.0164 1.0989 0.8788 0.8788
0.8040 0.8040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.95487782
-Hartree energ DENC = -37879.33348276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05725564
PAW double counting = 35007.25614044 -34337.72883186
entropy T*S EENTRO = 0.01566898
eigenvalues EBANDS = -2569.40519683
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30169437 eV
energy without entropy = -445.31736334 energy(sigma->0) = -445.30691736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.6471635E-03 (-0.9547745E-05)
number of electron 325.9999861 magnetization
augmentation part 9.1960716 magnetization
Broyden mixing:
rms(total) = 0.13553E-02 rms(broyden)= 0.13541E-02
rms(prec ) = 0.16932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5640
4.8547 2.6988 2.3959 1.9095 0.9670 0.9670 0.9207 0.9207 1.1372 0.9895
0.9895 0.7907 0.7907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.95487782
-Hartree energ DENC = -37879.28618426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05631866
PAW double counting = 35011.76911613 -34342.23980144
entropy T*S EENTRO = 0.01564118
eigenvalues EBANDS = -2569.45418384
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30234153 eV
energy without entropy = -445.31798271 energy(sigma->0) = -445.30755526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.5038226E-03 (-0.6743057E-05)
number of electron 325.9999861 magnetization
augmentation part 9.1956914 magnetization
Broyden mixing:
rms(total) = 0.10101E-02 rms(broyden)= 0.10092E-02
rms(prec ) = 0.11579E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6373
6.0394 2.8904 2.4393 2.1635 0.9726 0.9726 1.0756 1.0356 1.0356 0.8787
0.8062 0.8062 0.9032 0.9032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.95487782
-Hartree energ DENC = -37879.18504230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05619643
PAW double counting = 35018.22271109 -34348.69277959
entropy T*S EENTRO = 0.01573168
eigenvalues EBANDS = -2569.55641470
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30284536 eV
energy without entropy = -445.31857703 energy(sigma->0) = -445.30808925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.1306254E-03 (-0.2301758E-05)
number of electron 325.9999861 magnetization
augmentation part 9.1955382 magnetization
Broyden mixing:
rms(total) = 0.73295E-03 rms(broyden)= 0.73259E-03
rms(prec ) = 0.82579E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6154
6.2250 3.0242 2.3699 2.2860 1.1461 1.1461 1.0310 1.0310 0.8713 0.8713
0.9894 0.8192 0.8192 0.8004 0.8004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.95487782
-Hartree energ DENC = -37879.07223785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05349276
PAW double counting = 35018.56000779 -34349.03030663
entropy T*S EENTRO = 0.01575247
eigenvalues EBANDS = -2569.66643656
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30297598 eV
energy without entropy = -445.31872845 energy(sigma->0) = -445.30822681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.6046697E-04 (-0.2219000E-05)
number of electron 325.9999861 magnetization
augmentation part 9.1956902 magnetization
Broyden mixing:
rms(total) = 0.71841E-03 rms(broyden)= 0.71769E-03
rms(prec ) = 0.78366E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6147
6.5067 2.9889 2.3925 2.3925 0.9662 0.9662 1.0899 1.0879 1.0879 1.0472
1.0472 0.8566 0.7981 0.7981 0.9047 0.9047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.95487782
-Hartree energ DENC = -37878.98112843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05135206
PAW double counting = 35017.51224573 -34347.98225968
entropy T*S EENTRO = 0.01578332
eigenvalues EBANDS = -2569.75578148
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30303645 eV
energy without entropy = -445.31881976 energy(sigma->0) = -445.30829755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.4117207E-04 (-0.6642573E-06)
number of electron 325.9999861 magnetization
augmentation part 9.1955079 magnetization
Broyden mixing:
rms(total) = 0.37374E-03 rms(broyden)= 0.37354E-03
rms(prec ) = 0.42675E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6432
6.9894 3.0132 2.4740 2.4740 1.7004 1.0622 1.0622 1.0014 1.0014 0.8829
0.8829 1.0535 1.0535 0.8226 0.8226 0.8189 0.8189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.95487782
-Hartree energ DENC = -37878.95819869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05299235
PAW double counting = 35018.13692499 -34348.60693589
entropy T*S EENTRO = 0.01579502
eigenvalues EBANDS = -2569.78040742
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30307762 eV
energy without entropy = -445.31887264 energy(sigma->0) = -445.30834263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.3552997E-04 (-0.5607522E-06)
number of electron 325.9999861 magnetization
augmentation part 9.1954316 magnetization
Broyden mixing:
rms(total) = 0.32562E-03 rms(broyden)= 0.32537E-03
rms(prec ) = 0.35954E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6802
7.3811 3.3361 2.6050 2.2342 2.2342 0.9819 0.9819 1.0733 1.0733 1.1349
1.1349 0.8965 0.8965 0.9242 0.9242 0.8204 0.8056 0.8056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.95487782
-Hartree energ DENC = -37878.89784730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05264441
PAW double counting = 35017.71579850 -34348.18559201
entropy T*S EENTRO = 0.01579755
eigenvalues EBANDS = -2569.84066633
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30311315 eV
energy without entropy = -445.31891070 energy(sigma->0) = -445.30837900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.2424647E-04 (-0.1848659E-06)
number of electron 325.9999861 magnetization
augmentation part 9.1954683 magnetization
Broyden mixing:
rms(total) = 0.19343E-03 rms(broyden)= 0.19334E-03
rms(prec ) = 0.21646E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6991
7.5396 3.6923 2.7911 2.3234 2.3234 1.0450 1.0450 1.0692 1.0692 1.1308
1.1308 1.1230 0.8876 0.8876 0.8326 0.8834 0.8834 0.8124 0.8124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.95487782
-Hartree energ DENC = -37878.83108450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05166827
PAW double counting = 35016.69353881 -34347.16347335
entropy T*S EENTRO = 0.01580259
eigenvalues EBANDS = -2569.90634125
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30313740 eV
energy without entropy = -445.31893999 energy(sigma->0) = -445.30840493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.1332615E-04 (-0.1748901E-06)
number of electron 325.9999861 magnetization
augmentation part 9.1955250 magnetization
Broyden mixing:
rms(total) = 0.10529E-03 rms(broyden)= 0.10514E-03
rms(prec ) = 0.11876E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6820
7.6251 3.8669 2.8512 2.3015 2.3015 1.0648 1.0648 1.1921 1.1921 1.1784
0.8932 0.8932 1.0157 1.0157 0.9759 0.9759 0.8061 0.8061 0.8217 0.7976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.95487782
-Hartree energ DENC = -37878.78487179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05102918
PAW double counting = 35016.11392465 -34346.58386316
entropy T*S EENTRO = 0.01580160
eigenvalues EBANDS = -2569.95192324
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30315072 eV
energy without entropy = -445.31895233 energy(sigma->0) = -445.30841792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.5005099E-05 (-0.7981432E-07)
number of electron 325.9999861 magnetization
augmentation part 9.1955250 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23160.95487782
-Hartree energ DENC = -37878.76960267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05113402
PAW double counting = 35016.42461771 -34346.89451061
entropy T*S EENTRO = 0.01580212
eigenvalues EBANDS = -2569.96734832
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30315573 eV
energy without entropy = -445.31895785 energy(sigma->0) = -445.30842310
--------------------------------------------------------------------------------------------------------
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 -89.2362 2 -89.2741 3 -89.2360 4 -89.2560 5 -89.5874
6 -89.5603 7 -89.1776 8 -89.6031 9 -89.1731 10 -89.5965
11 -91.5539 12 -89.2083 13 -89.2557 14 -89.2218 15 -89.3137
16 -89.5269 17 -89.5450 18 -89.2586 19 -89.5915 20 -89.2761
21 -89.6021 22 -89.2328 23 -89.3031 24 -89.2345 25 -89.2436
26 -89.8033 27 -89.5397 28 -89.1255 29 -89.6084 30 -89.1631
31 -89.5965 32 -89.2184 33 -89.2539 34 -89.2201 35 -89.3109
36 -89.4431 37 -89.7792 38 -89.3163 39 -89.5907 40 -89.3289
41 -89.6041 42 -91.4671 43 -77.0121 44 -76.4543 45 -76.4304
46 -76.4311 47 -76.3547 48 -76.5471 49 -76.4298 50 -76.4322
51 -76.4514 52 -76.4070 53 -76.4235 54 -76.4279 55 -76.4415
56 -76.8725 57 -76.4300 58 -76.4274 59 -39.6581 60 -39.7351
61 -39.7654 62 -39.5832 63 -40.5344 64 -39.7617 65 -39.7401
66 -40.5252 67 -39.5639 68 -39.7445 69 -39.7612 70 -39.6631
71 -39.7644 72 -39.7335 73 -39.4137 74 -71.2345 75 -81.7531
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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
19.121 26.682 0.001 0.001 0.000 0.003 0.001 0.000
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total augmentation occupancy 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 29212.59789-34631.61365 28579.90503 131.52921 -39.32057 -54.02189
Hartree 33655.18137-28392.52600 32616.05728 57.52152 -1.81705 -2.90065
E(xc) -1328.82956 -1329.86619 -1327.62991 0.24592 -0.05044 -0.09290
Local -67131.81969 58764.75107-65424.82690 -183.10523 27.17834 43.67420
n-local 900.86522 907.31090 905.14227 2.22268 -3.92454 -0.98897
augment -24.16533 -20.26201 -23.24348 -0.98558 1.64730 2.40812
Kinetic 4571.80234 4541.22602 4507.45042 -8.39694 17.91909 10.38336
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.1888900 -16.4231938 -22.5886324 -0.9684077 1.6321356 -1.5387343
in kB 0.1438883 -12.5104860 -17.2070532 -0.7376915 1.2432910 -1.1721419
external PRESSURE = -9.8578837 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50301 7.78337 0.68449 0.000360 0.005047 0.056152
6.50704 9.75485 4.81483 0.009324 -0.004438 -0.070450
0.75533 7.77843 2.08712 0.002598 0.010836 -0.053301
0.75585 9.70773 3.44508 0.006279 0.009944 0.072803
6.56223 13.70721 4.72774 -0.030321 -0.157844 -0.083811
0.78984 13.61023 3.33121 0.011225 0.003752 0.069016
6.49838 11.61423 0.71715 0.051738 0.043240 0.001912
6.47628 5.81189 4.79067 -0.000930 0.025835 -0.046307
0.76138 11.61090 2.07866 0.022187 0.011755 -0.046461
0.72761 5.79257 3.40310 0.001495 0.027376 0.045633
2.48290 16.61855 5.64695 0.688289 0.384166 -0.290765
6.50612 7.79540 6.12184 0.000973 0.007682 0.061002
6.50777 9.72370 10.17544 -0.003295 -0.020880 -0.083157
0.75705 7.81100 7.51920 0.004187 0.008104 -0.069115
0.76386 9.79051 8.81096 0.002874 0.050177 0.076139
6.50532 13.60719 10.27969 0.094943 0.037285 -0.146315
0.76399 13.73839 8.92685 0.003375 -1.006149 0.462662
6.51688 11.75206 6.09104 0.010457 -0.012558 0.127857
6.47644 5.79191 10.21455 -0.002357 0.028123 -0.042605
0.76025 11.78105 7.49594 0.001300 0.146909 -0.004248
0.72971 5.81616 8.83226 -0.000041 0.017729 0.054614
2.67204 7.78304 0.68514 0.004417 0.010007 0.057882
2.67696 9.74809 4.80752 -0.015650 0.045209 -0.072981
4.58791 7.78603 2.08779 -0.000054 -0.007138 -0.055268
4.59578 9.71147 3.44943 -0.005515 0.002063 0.064446
2.71265 13.66374 4.69048 0.000319 -0.312742 -0.147900
4.64801 13.64971 3.35709 0.002960 -0.037827 0.032909
2.69407 11.61439 0.73167 -0.026315 -0.015123 0.045729
2.64388 5.80599 4.78877 0.001420 0.031092 -0.053510
4.60403 11.63310 2.11394 -0.015068 0.002950 -0.085670
4.56046 5.79895 3.40342 0.000558 0.026842 0.048523
2.67025 7.78941 6.12073 0.004896 0.028284 0.057455
2.68148 9.72665 10.18134 0.000095 -0.004815 -0.078628
4.58813 7.80203 7.51205 0.003083 0.011813 -0.063183
4.59407 9.77787 8.80482 -0.009996 0.002631 0.102704
2.67088 13.59324 10.30041 -0.033977 -0.053343 -0.025924
4.57421 13.67075 8.93266 -0.045691 0.037519 -0.016460
2.68271 11.73892 6.10478 -0.029630 0.066860 0.109300
2.64474 5.79187 10.21623 0.002927 0.025419 -0.046080
4.60320 11.76556 7.49509 -0.019464 0.000273 -0.122969
4.56010 5.81055 8.83159 -0.002185 0.025621 0.049797
4.65524 16.70739 8.02573 -0.011453 -0.375758 -0.411106
2.72371 15.05972 5.62215 -0.080096 -1.001641 0.187790
0.85805 14.93877 2.29061 -0.025915 0.073230 -0.000665
2.56000 4.50548 5.86211 0.014355 -0.030693 0.028363
0.64191 4.48297 2.34051 0.016296 -0.036643 -0.023806
2.78395 14.91766 0.50211 -0.016544 0.072893 0.035679
1.02213 15.20866 8.26296 -0.013528 0.999360 -0.606810
2.55872 4.48523 0.44503 0.015700 -0.035031 0.024917
0.64452 4.52989 7.74210 0.015670 -0.039209 -0.024095
6.54724 15.03998 5.73564 0.095938 0.209627 0.077766
4.70416 14.95589 2.29445 -0.000201 0.076007 -0.006918
6.39021 4.51321 5.86611 0.014105 -0.037372 0.026339
4.47612 4.48986 2.34002 0.014677 -0.035291 -0.023591
6.60587 14.93474 0.47854 0.001730 0.106088 0.005379
4.53322 15.10984 8.04820 -0.090304 -0.241297 -0.046319
6.39114 4.48611 0.44416 0.016241 -0.035415 0.023686
4.47479 4.52159 7.74464 0.015858 -0.035764 -0.025489
0.09479 15.03078 1.63313 0.012250 -0.044944 0.023466
7.15123 4.43102 6.51844 -0.007590 0.015324 -0.004895
1.40142 4.39523 1.68875 -0.010067 0.015294 0.005805
2.01280 15.03131 1.14558 0.040992 -0.019039 -0.012658
0.34819 15.78450 7.84636 0.033711 -0.323733 0.262163
7.15017 4.39831 1.09671 -0.010771 0.015041 -0.007488
1.40716 4.44054 7.09268 -0.008566 0.013102 0.004366
7.24109 15.72869 5.66810 -0.227779 -0.168722 -0.126270
3.93629 15.04033 1.63866 -0.006927 -0.052294 0.036364
3.31994 4.42149 6.51510 -0.006382 0.018667 -0.006187
5.23490 4.40099 1.68748 -0.009956 0.018200 0.007944
5.84610 15.03737 1.13356 -0.063623 0.004058 0.065528
3.31819 4.39874 1.09698 -0.010150 0.015776 -0.005114
5.23687 4.43638 7.09370 -0.008483 0.013472 0.005469
3.32906 19.02921 7.08376 -0.241074 0.714014 0.347349
3.66569 17.38760 6.70663 0.460205 0.803899 -1.084053
6.15410 17.15722 7.80469 0.407601 0.266913 -0.148570
2.61724 17.15907 4.16792 -0.108827 0.373770 -0.121306
4.21042 17.24649 9.44046 -0.285727 0.427910 0.098099
0.99103 16.94026 6.11385 -0.264614 0.281505 0.126447
3.23960 19.96568 7.31063 -0.076377 -0.264284 0.018401
4.45006 18.23962 5.66680 -0.282165 -1.258707 1.382596
-----------------------------------------------------------------------------------
total drift: 0.006064 0.001452 -0.000712
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.3031557274 eV
energy without entropy= -445.3189578474 energy(sigma->0) = -445.30842310
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.707
2 0.722 0.930 0.061 1.713
3 0.723 0.927 0.057 1.707
4 0.722 0.933 0.062 1.718
5 0.704 0.924 0.157 1.786
6 0.707 0.930 0.150 1.787
7 0.724 0.941 0.060 1.725
8 0.706 0.916 0.148 1.770
9 0.723 0.942 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.632 0.973 0.509 2.114
12 0.724 0.928 0.057 1.710
13 0.722 0.933 0.062 1.717
14 0.724 0.926 0.057 1.707
15 0.722 0.922 0.060 1.704
16 0.709 0.928 0.150 1.787
17 0.705 0.930 0.172 1.807
18 0.723 0.925 0.057 1.705
19 0.706 0.918 0.148 1.772
20 0.724 0.915 0.055 1.694
21 0.706 0.916 0.148 1.770
22 0.723 0.927 0.057 1.707
23 0.722 0.927 0.061 1.710
24 0.723 0.927 0.057 1.707
25 0.722 0.936 0.063 1.720
26 0.707 0.912 0.152 1.771
27 0.708 0.927 0.151 1.786
28 0.723 0.945 0.060 1.729
29 0.706 0.916 0.148 1.770
30 0.723 0.942 0.060 1.725
31 0.706 0.917 0.148 1.771
32 0.724 0.928 0.057 1.709
33 0.722 0.932 0.062 1.715
34 0.724 0.927 0.057 1.708
35 0.722 0.924 0.060 1.707
36 0.709 0.933 0.151 1.792
37 0.706 0.907 0.148 1.761
38 0.722 0.922 0.056 1.701
39 0.706 0.918 0.148 1.772
40 0.722 0.921 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.625 0.960 0.500 2.086
43 1.237 2.987 0.006 4.231
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.191
48 1.243 2.954 0.010 4.207
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.188
51 1.245 2.938 0.010 4.193
52 1.247 2.935 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.192
56 1.236 2.970 0.005 4.211
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.149 0.006 0.000 0.155
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 0.138 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.137 0.007 0.001 0.145
74 0.993 2.031 0.013 3.037
75 1.473 3.758 0.006 5.237
76 1.475 3.752 0.006 5.233
77 1.476 3.750 0.006 5.232
78 1.473 3.760 0.005 5.238
79 1.472 3.744 0.007 5.223
80 1.499 3.600 0.006 5.105
--------------------------------------------------
tot 61.78 110.49 5.04 177.31
total amount of memory used by VASP MPI-rank0 810251. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9236. 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): 732.860
User time (sec): 731.156
System time (sec): 1.704
Elapsed time (sec): 732.958
Maximum memory used (kb): 1574232.
Average memory used (kb): N/A
Minor page faults: 159656
Major page faults: 0
Voluntary context switches: 7878