./iterations/neb0_image05_iter26_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 13:59:17
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 0.323 0.656 0.521- 76 1.58 43 1.58 78 1.60 74 1.77
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 2.38
16 0.849 0.537 0.949- 55 1.69 37 2.35 17 2.36 7 2.37
17 0.100 0.543 0.824- 48 1.63 36 2.36 16 2.36 20 2.43
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 2.38 17 2.43
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 31 2.36 10 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 0.940- 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 0.599 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 2.34 28 2.35 17 2.36
37 0.597 0.540 0.824- 56 1.69 36 2.34 16 2.35 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 0.608 0.660 0.740- 77 1.58 75 1.58 56 1.60 74 1.78
43 0.356 0.595 0.518- 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 0.134 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 0.591 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 0.752 0.654- 79 0.94
74 0.479 0.686 0.618- 80 1.55 11 1.77 42 1.78
75 0.803 0.677 0.720- 42 1.58
76 0.342 0.677 0.385- 11 1.58
77 0.549 0.681 0.871- 42 1.58
78 0.128 0.669 0.564- 11 1.60
79 0.423 0.788 0.675- 73 0.94
80 0.582 0.720 0.523- 74 1.55
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)
0.848609620 0.307321240 0.063165340
0.849139130 0.385165240 0.444301620
0.098566240 0.307124010 0.192590920
0.098619030 0.383308230 0.317873730
0.856338470 0.541253060 0.436288600
0.103056160 0.537400530 0.307378880
0.847980550 0.458584580 0.066191250
0.845127360 0.229479580 0.442055040
0.099359050 0.458454200 0.191788000
0.094948690 0.228714310 0.314019780
0.323161310 0.656297840 0.520814980
0.849019110 0.307796380 0.564884310
0.849232830 0.383940410 0.938955850
0.098789320 0.308407890 0.693834350
0.099671900 0.386555410 0.813009370
0.848684620 0.537279820 0.948550060
0.099610950 0.542739000 0.823613830
0.850407830 0.464018540 0.562060720
0.845151590 0.228689090 0.942536890
0.099162260 0.465107690 0.691630780
0.095227360 0.229645700 0.814986020
0.348688960 0.307307660 0.063223200
0.349323430 0.384903110 0.443618580
0.598699640 0.307428520 0.192659030
0.599731660 0.383453700 0.318297130
0.354043580 0.539590200 0.432832130
0.606595000 0.538899620 0.309663360
0.351575650 0.458601630 0.067518370
0.345019860 0.229247000 0.441874670
0.600802550 0.459296260 0.195005430
0.595124410 0.228966980 0.314051710
0.348454670 0.307562830 0.564785050
0.349912210 0.384056460 0.939503820
0.598732920 0.308057380 0.693171530
0.599499510 0.386074450 0.812442130
0.348510860 0.536735760 0.950414220
0.596840240 0.539789380 0.824390170
0.350087720 0.463510880 0.563372280
0.345128530 0.228686950 0.942693010
0.600705880 0.464568840 0.691620080
0.595075980 0.229424560 0.814926940
0.607736910 0.659704480 0.740488490
0.356348910 0.594765820 0.518341280
0.111944540 0.589850820 0.211413960
0.334065470 0.177900550 0.540922840
0.083757190 0.177006720 0.215965520
0.363330330 0.588994720 0.046298970
0.134207080 0.600529290 0.762437380
0.333891540 0.177094820 0.041065410
0.084096770 0.178856220 0.714395750
0.854166430 0.593836860 0.529182960
0.613740380 0.590542170 0.211881230
0.833888610 0.178203120 0.541291960
0.584105910 0.177280340 0.215924380
0.862080230 0.589673500 0.044127100
0.591467400 0.596568060 0.742691680
0.834005660 0.177131020 0.040986250
0.583932480 0.178530020 0.714629120
0.012374330 0.593477360 0.150707670
0.933205700 0.174955970 0.601484360
0.182881170 0.173542390 0.155827110
0.262667050 0.593502200 0.105664490
0.044838590 0.623022540 0.724322150
0.933066810 0.173662600 0.101196480
0.183629620 0.175329200 0.654472700
0.944863310 0.621031620 0.522798520
0.513668140 0.593845390 0.151222780
0.433243430 0.174580410 0.601176330
0.683130460 0.173768840 0.155711400
0.762905340 0.593744420 0.104554740
0.433008590 0.173680150 0.101222970
0.683391890 0.175165170 0.654566890
0.433743440 0.752014820 0.654098830
0.479029590 0.686465370 0.618287760
0.803474300 0.677494090 0.720099600
0.342059100 0.677238060 0.384541540
0.549387550 0.680979500 0.871053490
0.128056310 0.669001680 0.564355970
0.422524910 0.788024610 0.674939810
0.581710510 0.719994500 0.523308270
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)
0.84860962 0.30732124 0.06316534
0.84913913 0.38516524 0.44430162
0.09856624 0.30712401 0.19259092
0.09861903 0.38330823 0.31787373
0.85633847 0.54125306 0.43628860
0.10305616 0.53740053 0.30737888
0.84798055 0.45858458 0.06619125
0.84512736 0.22947958 0.44205504
0.09935905 0.45845420 0.19178800
0.09494869 0.22871431 0.31401978
0.32316131 0.65629784 0.52081498
0.84901911 0.30779638 0.56488431
0.84923283 0.38394041 0.93895585
0.09878932 0.30840789 0.69383435
0.09967190 0.38655541 0.81300937
0.84868462 0.53727982 0.94855006
0.09961095 0.54273900 0.82361383
0.85040783 0.46401854 0.56206072
0.84515159 0.22868909 0.94253689
0.09916226 0.46510769 0.69163078
0.09522736 0.22964570 0.81498602
0.34868896 0.30730766 0.06322320
0.34932343 0.38490311 0.44361858
0.59869964 0.30742852 0.19265903
0.59973166 0.38345370 0.31829713
0.35404358 0.53959020 0.43283213
0.60659500 0.53889962 0.30966336
0.35157565 0.45860163 0.06751837
0.34501986 0.22924700 0.44187467
0.60080255 0.45929626 0.19500543
0.59512441 0.22896698 0.31405171
0.34845467 0.30756283 0.56478505
0.34991221 0.38405646 0.93950382
0.59873292 0.30805738 0.69317153
0.59949951 0.38607445 0.81244213
0.34851086 0.53673576 0.95041422
0.59684024 0.53978938 0.82439017
0.35008772 0.46351088 0.56337228
0.34512853 0.22868695 0.94269301
0.60070588 0.46456884 0.69162008
0.59507598 0.22942456 0.81492694
0.60773691 0.65970448 0.74048849
0.35634891 0.59476582 0.51834128
0.11194454 0.58985082 0.21141396
0.33406547 0.17790055 0.54092284
0.08375719 0.17700672 0.21596552
0.36333033 0.58899472 0.04629897
0.13420708 0.60052929 0.76243738
0.33389154 0.17709482 0.04106541
0.08409677 0.17885622 0.71439575
0.85416643 0.59383686 0.52918296
0.61374038 0.59054217 0.21188123
0.83388861 0.17820312 0.54129196
0.58410591 0.17728034 0.21592438
0.86208023 0.58967350 0.04412710
0.59146740 0.59656806 0.74269168
0.83400566 0.17713102 0.04098625
0.58393248 0.17853002 0.71462912
0.01237433 0.59347736 0.15070767
0.93320570 0.17495597 0.60148436
0.18288117 0.17354239 0.15582711
0.26266705 0.59350220 0.10566449
0.04483859 0.62302254 0.72432215
0.93306681 0.17366260 0.10119648
0.18362962 0.17532920 0.65447270
0.94486331 0.62103162 0.52279852
0.51366814 0.59384539 0.15122278
0.43324343 0.17458041 0.60117633
0.68313046 0.17376884 0.15571140
0.76290534 0.59374442 0.10455474
0.43300859 0.17368015 0.10122297
0.68339189 0.17516517 0.65456689
0.43374344 0.75201482 0.65409883
0.47902959 0.68646537 0.61828776
0.80347430 0.67749409 0.72009960
0.34205910 0.67723806 0.38454154
0.54938755 0.68097950 0.87105349
0.12805631 0.66900168 0.56435597
0.42252491 0.78802461 0.67493981
0.58171051 0.71999450 0.52330827
position of ions in cartesian coordinates (Angst):
6.50298038 7.78327919 0.68453921
6.50703807 9.75477190 4.81501217
0.75532295 7.77828410 2.08715787
0.75572749 9.70774089 3.44488026
6.56220733 13.70788325 4.72817299
0.78972966 13.61031330 3.33114484
6.49815975 11.61420479 0.71733179
6.47629547 5.81184574 4.79066540
0.76139834 11.61090276 2.07845642
0.72760131 5.79246436 3.40311400
2.47641743 16.62153036 5.64420735
6.50611834 7.79531268 6.12179814
6.50775610 9.72375161 10.17570867
0.75703244 7.81079990 7.51926325
0.76379574 9.78997962 8.81079393
6.50355511 13.60725618 10.27968362
0.76332867 13.74551646 8.92571722
6.51676024 11.75182635 6.09119816
6.47648115 5.79182563 10.21451734
0.75989031 11.77941038 7.49538259
0.72973678 5.81605293 8.83221540
2.67203837 7.78293526 0.68516626
2.67690038 9.74813314 4.80760989
4.58789521 7.78599618 2.08789600
4.59580368 9.71142510 3.44946876
2.71307136 13.66576932 4.69071433
4.64839814 13.64827956 3.35590234
2.69415936 11.61463660 0.73171413
2.64392169 5.80595537 4.78871069
4.60401002 11.63222894 2.11332455
4.56049787 5.79886353 3.40346003
2.67024298 7.78939775 6.12072243
2.68141226 9.72669072 10.18164717
4.58815024 7.80192282 7.51208010
4.59402470 9.77779874 8.80464660
2.67067357 13.59347720 10.29988601
4.57364644 13.67081380 8.93413061
2.68275721 11.73896925 6.10541188
2.64475444 5.79177143 10.21620925
4.60326923 11.76576336 7.49526663
4.56012674 5.81045229 8.83157513
4.65714872 16.70780760 8.02486629
2.73073733 15.06315811 5.61739922
0.85784220 14.93867984 2.29114805
2.55997710 4.50554491 5.86212146
0.64183972 4.48290759 2.34047449
2.78423665 14.91699808 0.50175398
1.02844227 15.20912490 8.26273212
2.55864426 4.48513883 0.44503653
0.64444196 4.52974840 7.74209249
6.54556277 15.03963108 5.73489333
4.70315391 14.95618911 2.29621198
6.39017181 4.51320786 5.86612171
4.47606200 4.48983735 2.34002865
6.60620701 14.93418900 0.47821686
4.53247383 15.10880200 8.04874284
6.39106877 4.48605564 0.44417865
4.47473299 4.52148699 7.74462158
0.09482573 15.03052631 1.63325820
7.15124860 4.43096989 6.51844240
1.40143669 4.39516928 1.68873891
2.01284387 15.03115542 1.14511355
0.34360260 15.77879345 7.84966746
7.15018427 4.39821374 1.09669256
1.40717214 4.44042239 7.09269081
7.24058203 15.72837101 5.66570349
3.93629032 15.03984712 1.63884058
3.31998773 4.42145838 6.51510419
5.23489703 4.40090440 1.68748493
5.84621991 15.03728993 1.13308690
3.31818813 4.39865821 1.09697964
5.23690039 4.43626813 7.09371157
3.32381936 19.04567773 7.08863909
3.67085165 17.38555925 6.70054521
6.15710391 17.15835082 7.80390659
2.62123309 17.15186656 4.16737665
4.21001173 17.24662301 9.43983315
0.98130831 16.94327035 6.11607238
3.23785064 19.95766888 7.31449821
4.45770581 18.23472471 5.67122778
--------------------------------------------------------------------------------------------------------
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 810248. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9233. 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 2373
Maximum index for augmentation-charges 4211 (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) : 0.2096062E+04 (-0.1161351E+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 = 23170.16041774
-Hartree energ DENC = -37343.23587958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.35734703
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00736050
eigenvalues EBANDS = -541.29986925
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.06200832 eV
energy without entropy = 2096.06936882 energy(sigma->0) = 2096.06446182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2237720E+04 (-0.2146719E+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 = 23170.16041774
-Hartree energ DENC = -37343.23587958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.35734703
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00345484
eigenvalues EBANDS = -2779.03030727
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.65761435 eV
energy without entropy = -141.66106920 energy(sigma->0) = -141.65876597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3204831E+03 (-0.3173811E+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 = 23170.16041774
-Hartree energ DENC = -37343.23587958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.35734703
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00321838
eigenvalues EBANDS = -3099.51315890
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.14070245 eV
energy without entropy = -462.14392083 energy(sigma->0) = -462.14177524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1253684E+02 (-0.1247383E+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 = 23170.16041774
-Hartree energ DENC = -37343.23587958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.35734703
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00344027
eigenvalues EBANDS = -3112.05022059
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.67754225 eV
energy without entropy = -474.68098252 energy(sigma->0) = -474.67868901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.4408667E+00 (-0.4405834E+00)
number of electron 325.9999859 magnetization
augmentation part 11.8297015 magnetization
Broyden mixing:
rms(total) = 0.42360E+01 rms(broyden)= 0.42320E+01
rms(prec ) = 0.43894E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23170.16041774
-Hartree energ DENC = -37343.23587958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.35734703
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00345016
eigenvalues EBANDS = -3112.49109716
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.11840892 eV
energy without entropy = -475.12185909 energy(sigma->0) = -475.11955898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.2940030E+02 (-0.1252886E+02)
number of electron 325.9999869 magnetization
augmentation part 9.5191118 magnetization
Broyden mixing:
rms(total) = 0.24888E+01 rms(broyden)= 0.24879E+01
rms(prec ) = 0.25156E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0781
1.0781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23170.16041774
-Hartree energ DENC = -37737.98171332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.17973138
PAW double counting = 19945.32442651 -19275.87404687
entropy T*S EENTRO = 0.00374339
eigenvalues EBANDS = -2707.41254462
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71811158 eV
energy without entropy = -445.72185497 energy(sigma->0) = -445.71935937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1349069E+00 (-0.1597143E+01)
number of electron 325.9999869 magnetization
augmentation part 8.9433263 magnetization
Broyden mixing:
rms(total) = 0.10498E+01 rms(broyden)= 0.10496E+01
rms(prec ) = 0.10748E+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 = 23170.16041774
-Hartree energ DENC = -37808.92628242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.16285546
PAW double counting = 28413.29673550 -27743.97889696
entropy T*S EENTRO = 0.00324048
eigenvalues EBANDS = -2642.45296252
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.85301852 eV
energy without entropy = -445.85625900 energy(sigma->0) = -445.85409868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.5042035E+00 (-0.1870747E+00)
number of electron 325.9999869 magnetization
augmentation part 9.1701045 magnetization
Broyden mixing:
rms(total) = 0.44822E+00 rms(broyden)= 0.44817E+00
rms(prec ) = 0.46170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4753
1.0413 1.0413 2.3434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23170.16041774
-Hartree energ DENC = -37823.93875952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.02823988
PAW double counting = 31758.53464540 -31088.94241222
entropy T*S EENTRO = 0.00363231
eigenvalues EBANDS = -2629.07645284
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34881505 eV
energy without entropy = -445.35244735 energy(sigma->0) = -445.35002582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.6086188E-01 (-0.5409048E-01)
number of electron 325.9999869 magnetization
augmentation part 9.2291267 magnetization
Broyden mixing:
rms(total) = 0.86836E-01 rms(broyden)= 0.86798E-01
rms(prec ) = 0.92452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4289
2.4953 1.0929 1.0929 1.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23170.16041774
-Hartree energ DENC = -37872.58965955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18837524
PAW double counting = 34835.33485534 -34165.97305514
entropy T*S EENTRO = 0.01782570
eigenvalues EBANDS = -2584.30858670
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28795317 eV
energy without entropy = -445.30577887 energy(sigma->0) = -445.29389507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.5754072E-02 (-0.1286466E-01)
number of electron 325.9999869 magnetization
augmentation part 9.1848170 magnetization
Broyden mixing:
rms(total) = 0.50258E-01 rms(broyden)= 0.50218E-01
rms(prec ) = 0.54060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4289
2.4564 1.6116 0.9689 1.0539 1.0539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23170.16041774
-Hartree energ DENC = -37883.77059707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92367259
PAW double counting = 35197.71473243 -34528.31776013
entropy T*S EENTRO = 0.02103880
eigenvalues EBANDS = -2573.90708580
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29370724 eV
energy without entropy = -445.31474604 energy(sigma->0) = -445.30072017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.4229164E-02 (-0.2140589E-02)
number of electron 325.9999869 magnetization
augmentation part 9.1956824 magnetization
Broyden mixing:
rms(total) = 0.23030E-01 rms(broyden)= 0.23017E-01
rms(prec ) = 0.26166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4277
2.5311 1.8311 1.1047 1.0068 1.0463 1.0463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23170.16041774
-Hartree energ DENC = -37884.08581284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85029399
PAW double counting = 35080.35807188 -34410.84604306
entropy T*S EENTRO = 0.01985525
eigenvalues EBANDS = -2573.63659358
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29793640 eV
energy without entropy = -445.31779165 energy(sigma->0) = -445.30455482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2566359E-02 (-0.5861810E-03)
number of electron 325.9999869 magnetization
augmentation part 9.2010858 magnetization
Broyden mixing:
rms(total) = 0.11440E-01 rms(broyden)= 0.11434E-01
rms(prec ) = 0.14471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4901
2.6813 2.4996 0.9737 1.1075 1.1075 1.0304 1.0304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23170.16041774
-Hartree energ DENC = -37887.03920646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99298179
PAW double counting = 35046.93016760 -34377.41655251
entropy T*S EENTRO = 0.01953652
eigenvalues EBANDS = -2570.82972165
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30050276 eV
energy without entropy = -445.32003928 energy(sigma->0) = -445.30701493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2682318E-02 (-0.2485242E-03)
number of electron 325.9999869 magnetization
augmentation part 9.1982499 magnetization
Broyden mixing:
rms(total) = 0.59358E-02 rms(broyden)= 0.59301E-02
rms(prec ) = 0.82515E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4115
2.6921 2.3640 1.0653 1.0653 1.0604 1.0604 0.9922 0.9922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23170.16041774
-Hartree energ DENC = -37889.29087181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07571203
PAW double counting = 35012.17672633 -34342.65296556
entropy T*S EENTRO = 0.01921017
eigenvalues EBANDS = -2568.67328819
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30318508 eV
energy without entropy = -445.32239525 energy(sigma->0) = -445.30958847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.9385328E-03 (-0.6536406E-04)
number of electron 325.9999869 magnetization
augmentation part 9.2009221 magnetization
Broyden mixing:
rms(total) = 0.47676E-02 rms(broyden)= 0.47655E-02
rms(prec ) = 0.69336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3701
2.7846 2.3894 1.3645 0.9767 0.9767 1.0732 1.0732 0.9808 0.7121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23170.16041774
-Hartree energ DENC = -37889.58327049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08526238
PAW double counting = 35013.09661225 -34343.57431401
entropy T*S EENTRO = 0.01915271
eigenvalues EBANDS = -2568.38985839
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30412361 eV
energy without entropy = -445.32327632 energy(sigma->0) = -445.31050785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1503232E-02 (-0.3476240E-04)
number of electron 325.9999869 magnetization
augmentation part 9.1998727 magnetization
Broyden mixing:
rms(total) = 0.31247E-02 rms(broyden)= 0.31229E-02
rms(prec ) = 0.49618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4469
3.0270 2.3488 2.1880 1.2066 0.9761 0.9761 1.0011 1.0011 0.8721 0.8721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23170.16041774
-Hartree energ DENC = -37890.30771482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11193164
PAW double counting = 35010.71042285 -34341.19610919
entropy T*S EENTRO = 0.01918465
eigenvalues EBANDS = -2567.68563392
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30562684 eV
energy without entropy = -445.32481149 energy(sigma->0) = -445.31202172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2375283E-02 (-0.3110654E-04)
number of electron 325.9999869 magnetization
augmentation part 9.2003702 magnetization
Broyden mixing:
rms(total) = 0.27257E-02 rms(broyden)= 0.27242E-02
rms(prec ) = 0.35547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5086
3.7228 2.4623 2.4623 0.9523 0.9523 0.9973 0.9973 1.1008 1.1008 0.9625
0.8836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23170.16041774
-Hartree energ DENC = -37890.89090508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12325081
PAW double counting = 35010.33527891 -34340.82439158
entropy T*S EENTRO = 0.01915653
eigenvalues EBANDS = -2567.11268366
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30800213 eV
energy without entropy = -445.32715866 energy(sigma->0) = -445.31438764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1214576E-02 (-0.2368049E-04)
number of electron 325.9999869 magnetization
augmentation part 9.2007116 magnetization
Broyden mixing:
rms(total) = 0.19573E-02 rms(broyden)= 0.19562E-02
rms(prec ) = 0.23979E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
3.8196 2.5093 2.5093 1.0664 1.0664 1.0242 1.0242 1.0619 1.0619 1.0505
0.7404 0.7404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23170.16041774
-Hartree energ DENC = -37891.18441347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13160174
PAW double counting = 35012.45479048 -34342.94524214
entropy T*S EENTRO = 0.01929316
eigenvalues EBANDS = -2566.82753841
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30921670 eV
energy without entropy = -445.32850986 energy(sigma->0) = -445.31564776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.4909043E-03 (-0.1521217E-04)
number of electron 325.9999869 magnetization
augmentation part 9.2011338 magnetization
Broyden mixing:
rms(total) = 0.18559E-02 rms(broyden)= 0.18540E-02
rms(prec ) = 0.21275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5180
4.3817 2.7338 2.4521 0.9497 0.9497 1.2224 1.2224 0.8754 0.8754 1.0438
1.0438 0.9921 0.9921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23170.16041774
-Hartree energ DENC = -37891.11780399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12829371
PAW double counting = 35015.41437901 -34345.90318975
entropy T*S EENTRO = 0.01933267
eigenvalues EBANDS = -2566.89301120
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30970761 eV
energy without entropy = -445.32904027 energy(sigma->0) = -445.31615183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.3397418E-03 (-0.5093866E-05)
number of electron 325.9999869 magnetization
augmentation part 9.2011323 magnetization
Broyden mixing:
rms(total) = 0.14422E-02 rms(broyden)= 0.14416E-02
rms(prec ) = 0.16105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5515
4.9698 2.7506 2.4718 1.9229 1.0304 1.0304 1.0103 1.0103 1.0006 1.0006
0.9481 0.9481 0.8136 0.8136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23170.16041774
-Hartree energ DENC = -37891.05610686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12528742
PAW double counting = 35015.63584878 -34346.12538575
entropy T*S EENTRO = 0.01939126
eigenvalues EBANDS = -2566.95137415
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31004735 eV
energy without entropy = -445.32943861 energy(sigma->0) = -445.31651110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1868139E-03 (-0.3730629E-05)
number of electron 325.9999869 magnetization
augmentation part 9.2012058 magnetization
Broyden mixing:
rms(total) = 0.95031E-03 rms(broyden)= 0.94976E-03
rms(prec ) = 0.10622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5946
5.8027 2.8743 2.2806 2.2806 0.9206 0.9206 1.0020 1.0020 1.0945 1.0945
0.9741 0.9741 1.0207 0.8386 0.8386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23170.16041774
-Hartree energ DENC = -37890.96558203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12263308
PAW double counting = 35016.72832802 -34347.21640669
entropy T*S EENTRO = 0.01937468
eigenvalues EBANDS = -2567.04087318
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31023416 eV
energy without entropy = -445.32960884 energy(sigma->0) = -445.31669239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.7867763E-04 (-0.1346082E-05)
number of electron 325.9999869 magnetization
augmentation part 9.2011532 magnetization
Broyden mixing:
rms(total) = 0.48964E-03 rms(broyden)= 0.48922E-03
rms(prec ) = 0.57708E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6381
6.5648 2.9569 2.4895 2.4895 1.0329 1.0329 1.0407 1.0407 1.0993 1.0993
1.0988 0.8726 0.8726 0.8720 0.8238 0.8238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23170.16041774
-Hartree energ DENC = -37890.92004399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12251747
PAW double counting = 35017.08111202 -34347.56882478
entropy T*S EENTRO = 0.01940978
eigenvalues EBANDS = -2567.08677529
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31031284 eV
energy without entropy = -445.32972262 energy(sigma->0) = -445.31678277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.5579405E-04 (-0.9634736E-06)
number of electron 325.9999869 magnetization
augmentation part 9.2010202 magnetization
Broyden mixing:
rms(total) = 0.32913E-03 rms(broyden)= 0.32873E-03
rms(prec ) = 0.38733E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6278
6.8648 3.0730 2.5540 2.4138 1.0246 1.0246 0.9642 0.9642 0.9180 0.9180
1.0127 1.0127 1.1242 1.1242 1.0369 0.8211 0.8211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23170.16041774
-Hartree energ DENC = -37890.86922489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12289374
PAW double counting = 35017.62290701 -34348.11030258
entropy T*S EENTRO = 0.01943844
eigenvalues EBANDS = -2567.13837228
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31036863 eV
energy without entropy = -445.32980707 energy(sigma->0) = -445.31684811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.2401213E-04 (-0.2742731E-06)
number of electron 325.9999869 magnetization
augmentation part 9.2009328 magnetization
Broyden mixing:
rms(total) = 0.31657E-03 rms(broyden)= 0.31648E-03
rms(prec ) = 0.35841E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6645
7.0950 3.2794 2.5999 2.1685 2.1685 1.0229 1.0229 1.3257 1.0497 1.0497
1.0137 1.0137 0.8359 0.8359 0.9996 0.8800 0.8800 0.7207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23170.16041774
-Hartree energ DENC = -37890.83524058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12309786
PAW double counting = 35017.44952027 -34347.93729866
entropy T*S EENTRO = 0.01944521
eigenvalues EBANDS = -2567.17220868
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31039265 eV
energy without entropy = -445.32983786 energy(sigma->0) = -445.31687438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.3171660E-04 (-0.2733488E-06)
number of electron 325.9999869 magnetization
augmentation part 9.2009372 magnetization
Broyden mixing:
rms(total) = 0.14294E-03 rms(broyden)= 0.14275E-03
rms(prec ) = 0.16881E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6740
7.3832 3.6178 2.7484 2.2667 2.2667 1.0456 1.0456 1.0443 1.0443 0.8624
0.8624 1.1131 0.9781 0.9781 1.0457 1.0457 0.8519 0.8519 0.7537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23170.16041774
-Hartree energ DENC = -37890.75938786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12237357
PAW double counting = 35016.46550605 -34346.95360970
entropy T*S EENTRO = 0.01945485
eigenvalues EBANDS = -2567.24705321
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31042436 eV
energy without entropy = -445.32987921 energy(sigma->0) = -445.31690931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1124037E-04 (-0.2195806E-06)
number of electron 325.9999869 magnetization
augmentation part 9.2009314 magnetization
Broyden mixing:
rms(total) = 0.22299E-03 rms(broyden)= 0.22289E-03
rms(prec ) = 0.23760E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6501
7.4317 3.7596 2.7566 2.2852 2.2852 1.1513 1.1513 1.0102 1.0102 1.0281
1.0281 1.0929 1.0929 1.0655 0.8646 0.8646 0.8767 0.7868 0.7868 0.6738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23170.16041774
-Hartree energ DENC = -37890.72698780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12211141
PAW double counting = 35016.37432118 -34346.86244829
entropy T*S EENTRO = 0.01945858
eigenvalues EBANDS = -2567.27918263
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31043560 eV
energy without entropy = -445.32989418 energy(sigma->0) = -445.31692180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.5358510E-05 (-0.5980143E-07)
number of electron 325.9999869 magnetization
augmentation part 9.2009314 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23170.16041774
-Hartree energ DENC = -37890.71128182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12203415
PAW double counting = 35016.44614017 -34346.93418125
entropy T*S EENTRO = 0.01946049
eigenvalues EBANDS = -2567.29490466
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31044096 eV
energy without entropy = -445.32990145 energy(sigma->0) = -445.31692779
--------------------------------------------------------------------------------------------------------
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 -89.2094 2 -89.2473 3 -89.2095 4 -89.2301 5 -89.5647
6 -89.5382 7 -89.1555 8 -89.5782 9 -89.1500 10 -89.5717
11 -91.5857 12 -89.1820 13 -89.2287 14 -89.1952 15 -89.2858
16 -89.5081 17 -89.5242 18 -89.2314 19 -89.5667 20 -89.2480
21 -89.5772 22 -89.2060 23 -89.2768 24 -89.2076 25 -89.2173
26 -89.7784 27 -89.5135 28 -89.1009 29 -89.5835 30 -89.1388
31 -89.5714 32 -89.1923 33 -89.2268 34 -89.1937 35 -89.2836
36 -89.4183 37 -89.7559 38 -89.2892 39 -89.5658 40 -89.3029
41 -89.5792 42 -91.4837 43 -76.9997 44 -76.4412 45 -76.4081
46 -76.4088 47 -76.3399 48 -76.5727 49 -76.4074 50 -76.4098
51 -76.4485 52 -76.3890 53 -76.4012 54 -76.4055 55 -76.4313
56 -76.8607 57 -76.4077 58 -76.4051 59 -39.6460 60 -39.7126
61 -39.7430 62 -39.5694 63 -40.5270 64 -39.7393 65 -39.7177
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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
19.118 26.677 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 29225.51061-34642.28629 28586.87046 130.27330 -36.11123 -57.22025
Hartree 33671.09488-28407.70316 32627.24956 55.55998 0.86122 -3.94314
E(xc) -1328.89012 -1329.95274 -1327.70699 0.25017 -0.04176 -0.09222
Local -67160.73077 58791.49793-65443.14168 -179.68927 21.75489 47.56023
n-local 900.79632 906.85759 904.97333 2.28397 -4.15600 -1.05082
augment -24.17689 -20.23917 -23.16173 -1.00551 1.59272 2.45393
Kinetic 4571.42361 4542.12880 4507.95905 -8.66964 17.74045 10.77841
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.4157096 -15.1403732 -22.4013380 -0.9970068 1.6402872 -1.5138556
in kB -0.3166697 -11.5332882 -17.0643804 -0.7594771 1.2495005 -1.1531904
external PRESSURE = -9.6381128 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)
-----------------------------------------------------------------------------------
6.50298 7.78328 0.68454 -0.000755 0.003718 0.059891
6.50704 9.75477 4.81501 0.007728 -0.002996 -0.078268
0.75532 7.77828 2.08716 0.002416 0.010995 -0.057415
0.75573 9.70774 3.44488 0.005465 0.010626 0.079263
6.56221 13.70788 4.72817 -0.039825 -0.215369 -0.122687
0.78973 13.61031 3.33114 0.014994 -0.008360 0.092155
6.49816 11.61420 0.71733 0.060255 0.041540 -0.003018
6.47630 5.81185 4.79067 -0.001066 0.028206 -0.049538
0.76140 11.61090 2.07846 0.022352 0.013320 -0.045931
0.72760 5.79246 3.40311 0.001577 0.030291 0.048729
2.47642 16.62153 5.64421 0.712492 0.251571 -0.078992
6.50612 7.79531 6.12180 0.000850 0.007057 0.065511
6.50776 9.72375 10.17571 -0.001758 -0.023366 -0.090823
0.75703 7.81080 7.51926 0.004160 0.006661 -0.074921
0.76380 9.78998 8.81079 0.002606 0.052318 0.088121
6.50356 13.60726 10.27968 0.124560 0.032238 -0.168933
0.76333 13.74552 8.92572 0.000375 -1.263731 0.555318
6.51676 11.75183 6.09120 0.011442 -0.009032 0.125860
6.47648 5.79183 10.21452 -0.002747 0.031197 -0.045389
0.75989 11.77941 7.49538 0.003381 0.191392 0.014925
0.72974 5.81605 8.83222 -0.001384 0.018448 0.058201
2.67204 7.78294 0.68517 0.004622 0.010038 0.061419
2.67690 9.74813 4.80761 -0.014837 0.049097 -0.079210
4.58790 7.78600 2.08790 -0.000119 -0.008013 -0.059444
4.59580 9.71143 3.44947 -0.005267 -0.002542 0.070608
2.71307 13.66577 4.69071 0.008463 -0.363446 -0.176337
4.64840 13.64828 3.35590 -0.002871 -0.042866 0.063588
2.69416 11.61464 0.73171 -0.030208 -0.015701 0.041635
2.64392 5.80596 4.78871 0.001046 0.034083 -0.056145
4.60401 11.63223 2.11332 -0.016303 0.008719 -0.087243
4.56050 5.79886 3.40346 0.000280 0.030341 0.051197
2.67024 7.78940 6.12072 0.005199 0.027550 0.060981
2.68141 9.72669 10.18165 -0.000122 -0.005594 -0.087336
4.58815 7.80192 7.51208 0.002879 0.011681 -0.067382
4.59402 9.77780 8.80465 -0.009771 0.003880 0.111122
2.67067 13.59348 10.29989 -0.059543 -0.072849 -0.033898
4.57365 13.67081 8.93413 -0.045669 0.016203 -0.023736
2.68276 11.73897 6.10541 -0.032827 0.077508 0.102258
2.64475 5.79177 10.21621 0.002778 0.028395 -0.048931
4.60327 11.76576 7.49527 -0.020079 0.000116 -0.120234
4.56013 5.81045 8.83158 -0.002073 0.025593 0.053787
4.65715 16.70781 8.02487 -0.025526 -0.438854 -0.427399
2.73074 15.06316 5.61740 -0.145093 -0.918436 0.242542
0.85784 14.93868 2.29115 -0.028921 0.092960 -0.018724
2.55998 4.50554 5.86212 0.015440 -0.035428 0.031512
0.64184 4.48291 2.34047 0.017661 -0.040354 -0.026394
2.78424 14.91700 0.50175 -0.020231 0.097036 0.059201
1.02844 15.20912 8.26273 -0.114529 1.222029 -0.735595
2.55864 4.48514 0.44504 0.017387 -0.038698 0.027572
0.64444 4.52975 7.74209 0.017304 -0.043109 -0.026940
6.54556 15.03963 5.73489 0.138545 0.284254 0.103624
4.70315 14.95619 2.29621 0.001799 0.090677 -0.036112
6.39017 4.51321 5.86612 0.015303 -0.041603 0.029304
4.47606 4.48984 2.34003 0.016059 -0.039499 -0.026544
6.60621 14.93419 0.47822 -0.016821 0.128387 0.032317
4.53247 15.10880 8.04874 -0.075385 -0.148552 -0.057504
6.39107 4.48606 0.44418 0.017796 -0.039053 0.026052
4.47473 4.52149 7.74462 0.017120 -0.039645 -0.028014
0.09483 15.03053 1.63326 0.015672 -0.047235 0.026440
7.15125 4.43097 6.51844 -0.008771 0.016703 -0.005648
1.40144 4.39517 1.68874 -0.011426 0.016619 0.006497
2.01284 15.03116 1.14511 0.049374 -0.022861 -0.017757
0.34360 15.77879 7.84967 0.130252 -0.350877 0.291506
7.15018 4.39821 1.09669 -0.012196 0.016426 -0.008298
1.40717 4.44042 7.09269 -0.010080 0.014449 0.005116
7.24058 15.72837 5.66570 -0.266548 -0.198590 -0.117171
3.93629 15.03985 1.63884 -0.003071 -0.054299 0.042707
3.31999 4.42146 6.51510 -0.007664 0.020251 -0.007057
5.23490 4.40090 1.68748 -0.011304 0.019706 0.008756
5.84622 15.03729 1.13309 -0.056175 0.005480 0.063527
3.31819 4.39866 1.09698 -0.011697 0.017177 -0.006121
5.23690 4.43627 7.09371 -0.009781 0.014867 0.006096
3.32382 19.04568 7.08864 -0.123815 -0.331701 0.077359
3.67085 17.38556 6.70055 0.432682 0.789511 -1.090861
6.15710 17.15835 7.80391 0.365808 0.253533 -0.134576
2.62123 17.15187 4.16738 -0.136813 0.487743 -0.261166
4.21001 17.24662 9.43983 -0.272651 0.428982 0.070543
0.98131 16.94327 6.11607 -0.093898 0.252828 0.056052
3.23785 19.95767 7.31450 -0.179274 0.798886 0.273291
4.45771 18.23472 5.67123 -0.339229 -1.258629 1.403112
-----------------------------------------------------------------------------------
total drift: 0.009937 0.001296 0.001946
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.3104409609 eV
energy without entropy= -445.3299014541 energy(sigma->0) = -445.31692779
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.927 0.057 1.707
2 0.722 0.930 0.062 1.713
3 0.723 0.927 0.057 1.707
4 0.722 0.933 0.062 1.718
5 0.704 0.925 0.158 1.787
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 0.631 0.971 0.507 2.109
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 0.932 0.174 1.811
18 0.723 0.925 0.057 1.705
19 0.706 0.918 0.148 1.772
20 0.724 0.914 0.055 1.693
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 1.721
26 0.707 0.912 0.152 1.771
27 0.708 0.927 0.151 1.787
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 0.931 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 1.793
37 0.706 0.908 0.148 1.762
38 0.722 0.922 0.056 1.700
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 0.958 0.498 2.081
43 1.237 2.987 0.006 4.230
44 1.247 2.935 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 4.192
48 1.244 2.954 0.010 4.208
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 4.191
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 0.147 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.148 0.006 0.000 0.154
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 0.144 0.008 0.001 0.153
74 0.992 2.031 0.013 3.036
75 1.473 3.757 0.006 5.237
76 1.475 3.754 0.006 5.235
77 1.476 3.750 0.006 5.232
78 1.473 3.757 0.005 5.236
79 1.471 3.756 0.008 5.235
80 1.498 3.601 0.007 5.106
--------------------------------------------------
tot 61.79 110.50 5.04 177.33
total amount of memory used by VASP MPI-rank0 810248. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9233. 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): 735.551
User time (sec): 733.907
System time (sec): 1.644
Elapsed time (sec): 735.667
Maximum memory used (kb): 1582268.
Average memory used (kb): N/A
Minor page faults: 165773
Major page faults: 0
Voluntary context switches: 7719