iterations/neb0_image05_iter65_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 22:44:18
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.064- 13 2.37 3 2.37 24 2.37 19 2.39
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 0.098 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.855 0.540 0.437- 51 1.68 27 2.35 6 2.35 18 2.38
6 0.101 0.537 0.307- 44 1.69 26 2.35 9 2.35 5 2.35
7 0.850 0.459 0.063- 13 2.34 30 2.35 9 2.35 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.098 0.459 0.191- 4 2.34 6 2.35 28 2.35 7 2.35
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.331 0.656 0.516- 76 1.58 78 1.60 43 1.61 74 1.76
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.37
14 0.099 0.309 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.36 20 2.38
16 0.852 0.538 0.947- 55 1.69 17 2.35 37 2.35 7 2.37
17 0.106 0.541 0.826- 48 1.67 36 2.34 16 2.35 20 2.40
18 0.850 0.464 0.564- 20 2.36 40 2.37 2 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 41 2.36 21 2.36 1 2.39
20 0.099 0.465 0.693- 18 2.36 38 2.36 15 2.38 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.064- 33 2.36 3 2.37 24 2.37 39 2.38
23 0.349 0.385 0.443- 4 2.35 25 2.35 32 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.353 0.537 0.431- 43 1.68 6 2.35 27 2.35 38 2.38
27 0.607 0.538 0.309- 52 1.69 5 2.35 26 2.35 30 2.36
28 0.351 0.458 0.068- 33 2.34 36 2.35 30 2.35 9 2.35
29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.603 0.459 0.192- 25 2.34 28 2.35 7 2.35 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38
36 0.353 0.536 0.952- 47 1.69 17 2.34 37 2.34 28 2.35
37 0.599 0.539 0.824- 56 1.69 36 2.34 16 2.35 40 2.38
38 0.349 0.463 0.565- 40 2.36 20 2.36 23 2.37 26 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 38 2.36 18 2.37 35 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.607 0.659 0.736- 77 1.59 75 1.59 56 1.61 74 1.76
43 0.347 0.592 0.516- 11 1.61 26 1.68
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.69
48 0.134 0.600 0.757- 63 0.97 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.715- 65 1.00 21 1.69
51 0.851 0.593 0.528- 66 0.97 5 1.68
52 0.613 0.591 0.214- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.860 0.591 0.044- 70 1.01 16 1.69
56 0.591 0.596 0.742- 42 1.61 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 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.032 0.620 0.732- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.00
66 0.937 0.621 0.516- 51 0.97
67 0.513 0.593 0.153- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.655- 58 1.01
73 0.416 0.756 0.667- 79 0.96
74 0.486 0.686 0.613- 80 1.47 11 1.76 42 1.76
75 0.804 0.677 0.718- 42 1.59
76 0.348 0.680 0.383- 11 1.58
77 0.539 0.685 0.860- 42 1.59
78 0.138 0.671 0.562- 11 1.60
79 0.411 0.793 0.685- 73 0.96
80 0.614 0.712 0.533- 74 1.47
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)
0.848793860 0.307565810 0.063511470
0.849305820 0.385174820 0.444236040
0.098751190 0.307363740 0.192656870
0.098493380 0.383603530 0.318116530
0.854986310 0.540031740 0.436585320
0.101486610 0.536848440 0.307411500
0.849977970 0.459335160 0.063346540
0.845179520 0.229622150 0.442001550
0.098255810 0.458509270 0.191046740
0.095043420 0.228909280 0.314189690
0.330616060 0.655675480 0.516497390
0.849261260 0.307895520 0.565175210
0.849559140 0.384043940 0.938223580
0.099321900 0.308735170 0.693459060
0.099546290 0.386806540 0.812830300
0.851764670 0.538425220 0.947050440
0.105558180 0.541357250 0.826113570
0.850322690 0.463560300 0.563965260
0.845145040 0.228896490 0.942446430
0.098939400 0.465425380 0.693098700
0.095365340 0.229882200 0.815014330
0.348796000 0.307426650 0.063529890
0.348947560 0.385157930 0.443330250
0.598795220 0.307631310 0.192865520
0.599839090 0.383911390 0.318470320
0.353018770 0.537021510 0.430684730
0.607069220 0.537751080 0.308827110
0.351250300 0.458015590 0.068206130
0.345032970 0.229583790 0.441849840
0.602817650 0.458952260 0.192033240
0.595096260 0.229089060 0.314289590
0.348694440 0.307914150 0.564548580
0.349269450 0.383925430 0.938781700
0.598676890 0.308307650 0.692840180
0.599274940 0.386108930 0.813071170
0.352852900 0.536324140 0.952459630
0.598946170 0.539230030 0.824180360
0.348565500 0.462828870 0.564999310
0.345182290 0.228832440 0.942605000
0.599753240 0.464212650 0.691598740
0.595035640 0.229639780 0.814930850
0.606985670 0.658772290 0.736437160
0.346860760 0.592485980 0.516059570
0.110540130 0.590014480 0.213054250
0.334462350 0.178141300 0.540858450
0.084197390 0.177095780 0.216173660
0.363896050 0.589203730 0.047104920
0.133655930 0.599540580 0.757265570
0.334338270 0.177139950 0.040912180
0.084590800 0.178887620 0.714717400
0.851340260 0.593316300 0.528380160
0.612894740 0.590569850 0.213781600
0.834361940 0.178216810 0.541130720
0.584455900 0.177310410 0.216163140
0.860233870 0.590621150 0.043926830
0.590694520 0.595586740 0.741622440
0.834334520 0.177190490 0.040753060
0.584450070 0.178564880 0.714882320
0.011972060 0.593297350 0.151744890
0.933333440 0.175129940 0.601521390
0.182933470 0.173729420 0.155805650
0.263225270 0.593672440 0.106056110
0.032413990 0.620011480 0.731907200
0.933060910 0.173827960 0.101146260
0.183697600 0.175491260 0.654507200
0.937389030 0.621052980 0.515824790
0.513092760 0.593419720 0.152894000
0.433438630 0.174898220 0.601160150
0.683169150 0.173983900 0.155765740
0.761453870 0.593895720 0.105189260
0.433068110 0.173860130 0.101314970
0.683529190 0.175308760 0.654597080
0.416269940 0.756316180 0.667309170
0.485960170 0.685703370 0.613302060
0.804261090 0.676841300 0.717639120
0.347819140 0.680286250 0.382698240
0.538583820 0.685328800 0.860139570
0.138216610 0.671166290 0.561760640
0.410522380 0.793367020 0.684877900
0.613750330 0.711655360 0.532787820
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)
0.84879386 0.30756581 0.06351147
0.84930582 0.38517482 0.44423604
0.09875119 0.30736374 0.19265687
0.09849338 0.38360353 0.31811653
0.85498631 0.54003174 0.43658532
0.10148661 0.53684844 0.30741150
0.84997797 0.45933516 0.06334654
0.84517952 0.22962215 0.44200155
0.09825581 0.45850927 0.19104674
0.09504342 0.22890928 0.31418969
0.33061606 0.65567548 0.51649739
0.84926126 0.30789552 0.56517521
0.84955914 0.38404394 0.93822358
0.09932190 0.30873517 0.69345906
0.09954629 0.38680654 0.81283030
0.85176467 0.53842522 0.94705044
0.10555818 0.54135725 0.82611357
0.85032269 0.46356030 0.56396526
0.84514504 0.22889649 0.94244643
0.09893940 0.46542538 0.69309870
0.09536534 0.22988220 0.81501433
0.34879600 0.30742665 0.06352989
0.34894756 0.38515793 0.44333025
0.59879522 0.30763131 0.19286552
0.59983909 0.38391139 0.31847032
0.35301877 0.53702151 0.43068473
0.60706922 0.53775108 0.30882711
0.35125030 0.45801559 0.06820613
0.34503297 0.22958379 0.44184984
0.60281765 0.45895226 0.19203324
0.59509626 0.22908906 0.31428959
0.34869444 0.30791415 0.56454858
0.34926945 0.38392543 0.93878170
0.59867689 0.30830765 0.69284018
0.59927494 0.38610893 0.81307117
0.35285290 0.53632414 0.95245963
0.59894617 0.53923003 0.82418036
0.34856550 0.46282887 0.56499931
0.34518229 0.22883244 0.94260500
0.59975324 0.46421265 0.69159874
0.59503564 0.22963978 0.81493085
0.60698567 0.65877229 0.73643716
0.34686076 0.59248598 0.51605957
0.11054013 0.59001448 0.21305425
0.33446235 0.17814130 0.54085845
0.08419739 0.17709578 0.21617366
0.36389605 0.58920373 0.04710492
0.13365593 0.59954058 0.75726557
0.33433827 0.17713995 0.04091218
0.08459080 0.17888762 0.71471740
0.85134026 0.59331630 0.52838016
0.61289474 0.59056985 0.21378160
0.83436194 0.17821681 0.54113072
0.58445590 0.17731041 0.21616314
0.86023387 0.59062115 0.04392683
0.59069452 0.59558674 0.74162244
0.83433452 0.17719049 0.04075306
0.58445007 0.17856488 0.71488232
0.01197206 0.59329735 0.15174489
0.93333344 0.17512994 0.60152139
0.18293347 0.17372942 0.15580565
0.26322527 0.59367244 0.10605611
0.03241399 0.62001148 0.73190720
0.93306091 0.17382796 0.10114626
0.18369760 0.17549126 0.65450720
0.93738903 0.62105298 0.51582479
0.51309276 0.59341972 0.15289400
0.43343863 0.17489822 0.60116015
0.68316915 0.17398390 0.15576574
0.76145387 0.59389572 0.10518926
0.43306811 0.17386013 0.10131497
0.68352919 0.17530876 0.65459708
0.41626994 0.75631618 0.66730917
0.48596017 0.68570337 0.61330206
0.80426109 0.67684130 0.71763912
0.34781914 0.68028625 0.38269824
0.53858382 0.68532880 0.86013957
0.13821661 0.67116629 0.56176064
0.41052238 0.79336702 0.68487790
0.61375033 0.71165536 0.53278782
position of ions in cartesian coordinates (Angst):
6.50439223 7.78947322 0.68829031
6.50831543 9.75501453 4.81430147
0.75674024 7.78435555 2.08787259
0.75476462 9.71521972 3.44751155
6.55184559 13.67695185 4.73138863
0.77770204 13.59633096 3.33149835
6.51346618 11.63321413 0.68650292
6.47669518 5.81545650 4.79008572
0.75294410 11.61229747 2.07042319
0.72832723 5.79740221 3.40495536
2.53354393 16.60576834 5.59741650
6.50797396 7.79782352 6.12495070
6.51025665 9.72637363 10.16777287
0.76111365 7.81908866 7.51519613
0.76283317 9.79633979 8.80885330
6.52715784 13.63626481 10.26343185
0.80890289 13.71052198 8.95280755
6.51610781 11.74022087 6.11183815
6.47643096 5.79707829 10.21353700
0.75818252 11.78745626 7.51129082
0.73079414 5.82204257 8.83252220
2.67285863 7.78594882 0.68848994
2.67402005 9.75458677 4.80448519
4.58862765 7.79113208 2.09013379
4.59662693 9.72301665 3.45134566
2.70521814 13.60071417 4.66744240
4.65203214 13.61919140 3.34683969
2.69166617 11.59979444 0.73916756
2.64402215 5.81448498 4.78844160
4.61945193 11.62351673 2.08111415
4.56028215 5.80195535 3.40603800
2.67208036 7.79829535 6.11815974
2.67648672 9.72337223 10.17382137
4.58772088 7.80826121 7.50848917
4.59230379 9.77867198 8.81146367
2.70394706 13.58305243 10.32205265
4.58978440 13.65664759 8.93185685
2.67109228 11.72169653 6.12304442
2.64516641 5.79545614 10.21525546
4.59596905 11.75674242 7.49503536
4.55981761 5.81590300 8.83161750
4.65139189 16.68419877 7.98096098
2.65802869 15.00541843 5.59267174
0.84708007 14.94282472 2.30892430
2.56301843 4.51164219 5.86142365
0.64521302 4.48516314 2.34273016
2.78857182 14.92229151 0.51048827
1.02421876 15.18408464 8.20668387
2.56206760 4.48628180 0.44337593
0.64822776 4.53054364 7.74557829
6.52390555 15.02644728 5.72619317
4.69667368 14.95689014 2.31680678
6.39379898 4.51355457 5.86437431
4.47874401 4.49059891 2.34261615
6.59205817 14.95818937 0.47604648
4.52655118 15.08394889 8.03715520
6.39358886 4.48756179 0.44165151
4.47869933 4.52236986 7.74736557
0.09174309 15.02596735 1.64449883
7.15222748 4.43537589 6.51884370
1.40183747 4.39990604 1.68850634
2.01712157 15.03546695 1.14935764
0.24839165 15.70253474 7.93186862
7.15013906 4.40240168 1.09614832
1.40769308 4.44452675 7.09306470
7.18330588 15.72891198 5.59012736
3.93188113 15.02906651 1.65695203
3.32148357 4.42950730 6.51492885
5.23519351 4.40635105 1.68807382
5.83509715 15.04112178 1.13996336
3.31864423 4.40321642 1.09797667
5.23795254 4.43990472 7.09403875
3.18991818 19.15461484 7.23180298
3.72396138 17.36626069 6.64651388
6.16313316 17.14181813 7.77724173
2.66537285 17.22906562 4.14740033
4.12722167 17.35677425 9.32155616
1.05916770 16.99809169 6.08794611
3.14587405 20.09297182 7.42219987
4.70323015 18.02352598 5.77396013
--------------------------------------------------------------------------------------------------------
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 810206. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9191. 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 2346
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2092562E+04 (-0.1161407E+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 = 23151.27454288
-Hartree energ DENC = -37326.42163402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32097905
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01628549
eigenvalues EBANDS = -542.68336449
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2092.56159082 eV
energy without entropy = 2092.57787631 energy(sigma->0) = 2092.56701932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.2233046E+04 (-0.2143946E+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 = 23151.27454288
-Hartree energ DENC = -37326.42163402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32097905
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00502186
eigenvalues EBANDS = -2775.75074668
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.48448402 eV
energy without entropy = -140.48950588 energy(sigma->0) = -140.48615797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3219346E+03 (-0.3186558E+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 = 23151.27454288
-Hartree energ DENC = -37326.42163402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32097905
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00319950
eigenvalues EBANDS = -3097.68353535
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.41909505 eV
energy without entropy = -462.42229456 energy(sigma->0) = -462.42016155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1257014E+02 (-0.1250408E+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 = 23151.27454288
-Hartree energ DENC = -37326.42163402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32097905
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00348178
eigenvalues EBANDS = -3110.25395333
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.98923076 eV
energy without entropy = -474.99271254 energy(sigma->0) = -474.99039135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4828115E+00 (-0.4823304E+00)
number of electron 326.0000016 magnetization
augmentation part 11.8296275 magnetization
Broyden mixing:
rms(total) = 0.42212E+01 rms(broyden)= 0.42172E+01
rms(prec ) = 0.43753E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23151.27454288
-Hartree energ DENC = -37326.42163402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32097905
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00349443
eigenvalues EBANDS = -3110.73677749
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.47204226 eV
energy without entropy = -475.47553670 energy(sigma->0) = -475.47320708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2933179E+02 (-0.1261118E+02)
number of electron 326.0000003 magnetization
augmentation part 9.4962524 magnetization
Broyden mixing:
rms(total) = 0.24899E+01 rms(broyden)= 0.24890E+01
rms(prec ) = 0.25165E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0703
1.0703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23151.27454288
-Hartree energ DENC = -37720.66013531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.22091115
PAW double counting = 19920.42606832 -19250.98331776
entropy T*S EENTRO = 0.00392650
eigenvalues EBANDS = -2706.30412549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.14025550 eV
energy without entropy = -446.14418199 energy(sigma->0) = -446.14156433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1422637E+00 (-0.1567048E+01)
number of electron 326.0000000 magnetization
augmentation part 8.9381621 magnetization
Broyden mixing:
rms(total) = 0.10513E+01 rms(broyden)= 0.10511E+01
rms(prec ) = 0.10762E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1971
1.1971 1.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23151.27454288
-Hartree energ DENC = -37789.51413136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.09060696
PAW double counting = 28315.34134195 -27645.97664248
entropy T*S EENTRO = 0.00333579
eigenvalues EBANDS = -2643.38344714
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.28251919 eV
energy without entropy = -446.28585499 energy(sigma->0) = -446.28363112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.4989444E+00 (-0.1823715E+00)
number of electron 326.0000002 magnetization
augmentation part 9.1583498 magnetization
Broyden mixing:
rms(total) = 0.44928E+00 rms(broyden)= 0.44923E+00
rms(prec ) = 0.46259E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4737
1.0398 1.0398 2.3413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23151.27454288
-Hartree energ DENC = -37805.27162551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.05033796
PAW double counting = 31684.82073310 -31015.22754343
entropy T*S EENTRO = 0.00319193
eigenvalues EBANDS = -2629.31508594
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78357480 eV
energy without entropy = -445.78676673 energy(sigma->0) = -445.78463877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.4654046E-01 (-0.5172914E-01)
number of electron 326.0000002 magnetization
augmentation part 9.2156987 magnetization
Broyden mixing:
rms(total) = 0.84647E-01 rms(broyden)= 0.84617E-01
rms(prec ) = 0.89819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4408
2.5019 1.0957 1.0957 1.0699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23151.27454288
-Hartree energ DENC = -37853.07721976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20489962
PAW double counting = 34738.79283262 -34069.41398178
entropy T*S EENTRO = 0.00321634
eigenvalues EBANDS = -2585.40319845
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73703434 eV
energy without entropy = -445.74025068 energy(sigma->0) = -445.73810645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.9144711E-02 (-0.1281849E-01)
number of electron 326.0000001 magnetization
augmentation part 9.1719422 magnetization
Broyden mixing:
rms(total) = 0.50058E-01 rms(broyden)= 0.50016E-01
rms(prec ) = 0.53569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
2.3892 1.7905 0.9920 1.0776 1.0776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23151.27454288
-Hartree energ DENC = -37864.37403270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96602027
PAW double counting = 35122.77856701 -34453.35191351
entropy T*S EENTRO = 0.00320784
eigenvalues EBANDS = -2574.92444504
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74617905 eV
energy without entropy = -445.74938689 energy(sigma->0) = -445.74724833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.3959548E-02 (-0.1983094E-02)
number of electron 326.0000001 magnetization
augmentation part 9.1869083 magnetization
Broyden mixing:
rms(total) = 0.17889E-01 rms(broyden)= 0.17874E-01
rms(prec ) = 0.21380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4623
2.5469 1.9718 1.1750 0.9737 1.0533 1.0533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23151.27454288
-Hartree energ DENC = -37863.45821684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82751897
PAW double counting = 34964.85245542 -34295.30093688
entropy T*S EENTRO = 0.00319342
eigenvalues EBANDS = -2575.83056979
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75013860 eV
energy without entropy = -445.75333202 energy(sigma->0) = -445.75120307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2425967E-02 (-0.6016253E-03)
number of electron 326.0000001 magnetization
augmentation part 9.1896822 magnetization
Broyden mixing:
rms(total) = 0.10921E-01 rms(broyden)= 0.10917E-01
rms(prec ) = 0.13884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4993
2.7715 2.4464 0.9400 1.1137 1.1137 1.0551 1.0551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23151.27454288
-Hartree energ DENC = -37866.55037035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00620518
PAW double counting = 34969.22055597 -34299.67078612
entropy T*S EENTRO = 0.00319216
eigenvalues EBANDS = -2572.91777849
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75256457 eV
energy without entropy = -445.75575672 energy(sigma->0) = -445.75362862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2222461E-02 (-0.2856547E-03)
number of electron 326.0000001 magnetization
augmentation part 9.1837690 magnetization
Broyden mixing:
rms(total) = 0.63501E-02 rms(broyden)= 0.63436E-02
rms(prec ) = 0.85735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4188
2.6804 2.3046 1.0996 1.0290 1.1053 1.1053 1.0133 1.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23151.27454288
-Hartree energ DENC = -37868.63086949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10212667
PAW double counting = 34951.36342366 -34281.80661391
entropy T*S EENTRO = 0.00318810
eigenvalues EBANDS = -2570.94245916
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75478703 eV
energy without entropy = -445.75797512 energy(sigma->0) = -445.75584973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.8623631E-03 (-0.4889234E-04)
number of electron 326.0000001 magnetization
augmentation part 9.1861853 magnetization
Broyden mixing:
rms(total) = 0.44981E-02 rms(broyden)= 0.44962E-02
rms(prec ) = 0.68135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4072
2.8059 2.2719 1.5621 1.1130 1.1130 1.0094 1.0094 0.9771 0.8030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23151.27454288
-Hartree energ DENC = -37868.55603667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09514599
PAW double counting = 34945.11256819 -34275.55845347
entropy T*S EENTRO = 0.00318821
eigenvalues EBANDS = -2571.00847873
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75564939 eV
energy without entropy = -445.75883760 energy(sigma->0) = -445.75671213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1895500E-02 (-0.3753566E-04)
number of electron 326.0000001 magnetization
augmentation part 9.1857222 magnetization
Broyden mixing:
rms(total) = 0.28686E-02 rms(broyden)= 0.28669E-02
rms(prec ) = 0.46112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5013
3.3696 2.3405 2.3405 1.0189 1.0189 1.0733 1.0733 1.1240 0.8924 0.7615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23151.27454288
-Hartree energ DENC = -37869.25297196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12665551
PAW double counting = 34936.42379383 -34266.87960621
entropy T*S EENTRO = 0.00318781
eigenvalues EBANDS = -2570.33502095
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75754489 eV
energy without entropy = -445.76073270 energy(sigma->0) = -445.75860749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2216295E-02 (-0.3533810E-04)
number of electron 326.0000001 magnetization
augmentation part 9.1864491 magnetization
Broyden mixing:
rms(total) = 0.24748E-02 rms(broyden)= 0.24737E-02
rms(prec ) = 0.31955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5474
3.8973 2.5963 2.3825 1.0034 1.0034 1.0532 1.0532 1.0955 1.0955 0.9663
0.8750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23151.27454288
-Hartree energ DENC = -37869.58143478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13445081
PAW double counting = 34926.28086950 -34256.73903606
entropy T*S EENTRO = 0.00318679
eigenvalues EBANDS = -2570.01421453
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75976119 eV
energy without entropy = -445.76294797 energy(sigma->0) = -445.76082345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1133191E-02 (-0.2817899E-04)
number of electron 326.0000001 magnetization
augmentation part 9.1882371 magnetization
Broyden mixing:
rms(total) = 0.20001E-02 rms(broyden)= 0.19985E-02
rms(prec ) = 0.23379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5590
4.2960 2.6159 2.3612 1.2157 1.2157 1.0515 1.0515 1.1646 0.9850 0.9850
0.8830 0.8830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23151.27454288
-Hartree energ DENC = -37869.43479876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12683303
PAW double counting = 34929.20438943 -34259.65964005
entropy T*S EENTRO = 0.00318671
eigenvalues EBANDS = -2570.15728182
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76089438 eV
energy without entropy = -445.76408108 energy(sigma->0) = -445.76195661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.4497312E-03 (-0.9017826E-05)
number of electron 326.0000001 magnetization
augmentation part 9.1878430 magnetization
Broyden mixing:
rms(total) = 0.15760E-02 rms(broyden)= 0.15746E-02
rms(prec ) = 0.17893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6149
4.9934 2.7214 2.2668 1.8735 1.0298 1.0298 1.0034 1.0034 1.1415 1.0556
1.0556 0.9101 0.9101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23151.27454288
-Hartree energ DENC = -37869.35582054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12843162
PAW double counting = 34938.05855902 -34268.51282990
entropy T*S EENTRO = 0.00318667
eigenvalues EBANDS = -2570.23928807
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76134411 eV
energy without entropy = -445.76453077 energy(sigma->0) = -445.76240633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.2261386E-03 (-0.3076175E-05)
number of electron 326.0000001 magnetization
augmentation part 9.1875206 magnetization
Broyden mixing:
rms(total) = 0.98019E-03 rms(broyden)= 0.97990E-03
rms(prec ) = 0.11299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7114
6.2271 3.0166 2.3823 2.3823 1.0941 1.0941 1.0317 1.0317 0.9301 0.9301
0.9948 0.9948 0.9250 0.9250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23151.27454288
-Hartree energ DENC = -37869.26004210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12728518
PAW double counting = 34940.97725619 -34271.43182579
entropy T*S EENTRO = 0.00318685
eigenvalues EBANDS = -2570.33384766
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76157025 eV
energy without entropy = -445.76475709 energy(sigma->0) = -445.76263253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1435174E-03 (-0.3607292E-05)
number of electron 326.0000001 magnetization
augmentation part 9.1874583 magnetization
Broyden mixing:
rms(total) = 0.62859E-03 rms(broyden)= 0.62765E-03
rms(prec ) = 0.70737E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6684
6.4758 3.0219 2.3880 2.3880 1.0338 1.0338 0.9642 0.9642 1.0179 1.0179
1.0911 1.0911 0.9377 0.9377 0.6630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23151.27454288
-Hartree energ DENC = -37869.10942331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12478676
PAW double counting = 34943.30836887 -34273.76256375
entropy T*S EENTRO = 0.00318704
eigenvalues EBANDS = -2570.48248646
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76171376 eV
energy without entropy = -445.76490080 energy(sigma->0) = -445.76277611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.3369760E-04 (-0.8114692E-06)
number of electron 326.0000001 magnetization
augmentation part 9.1872105 magnetization
Broyden mixing:
rms(total) = 0.52386E-03 rms(broyden)= 0.52369E-03
rms(prec ) = 0.58580E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6730
6.7605 3.0853 2.3790 2.3790 1.3616 1.3616 1.0674 1.0674 1.0048 1.0048
0.9262 0.9262 0.9121 0.9121 0.8103 0.8103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23151.27454288
-Hartree energ DENC = -37869.07093949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12535782
PAW double counting = 34942.93043347 -34273.38499124
entropy T*S EENTRO = 0.00318704
eigenvalues EBANDS = -2570.52121215
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76174746 eV
energy without entropy = -445.76493450 energy(sigma->0) = -445.76280981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.3990630E-04 (-0.6661410E-06)
number of electron 326.0000001 magnetization
augmentation part 9.1872087 magnetization
Broyden mixing:
rms(total) = 0.38093E-03 rms(broyden)= 0.38074E-03
rms(prec ) = 0.43007E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6705
7.1508 3.0422 2.4480 2.4480 1.0063 1.0063 0.9586 0.9586 1.3132 1.3132
1.0569 1.0569 1.1841 0.9370 0.9370 0.8552 0.7255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23151.27454288
-Hartree energ DENC = -37868.99115029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12445141
PAW double counting = 34941.42492513 -34271.87902206
entropy T*S EENTRO = 0.00318702
eigenvalues EBANDS = -2570.60059567
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76178737 eV
energy without entropy = -445.76497439 energy(sigma->0) = -445.76284971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2334433E-04 (-0.2020639E-06)
number of electron 326.0000001 magnetization
augmentation part 9.1871821 magnetization
Broyden mixing:
rms(total) = 0.30705E-03 rms(broyden)= 0.30700E-03
rms(prec ) = 0.34560E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7243
7.3935 3.4065 2.5969 2.3171 2.3171 1.0448 1.0448 1.2137 1.2137 1.0155
1.0155 0.9331 0.9331 1.0559 1.0559 0.9062 0.9062 0.6684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23151.27454288
-Hartree energ DENC = -37868.94240278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12441850
PAW double counting = 34940.28670584 -34270.74092297
entropy T*S EENTRO = 0.00318699
eigenvalues EBANDS = -2570.64921338
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76181071 eV
energy without entropy = -445.76499771 energy(sigma->0) = -445.76287304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.2475174E-04 (-0.2597234E-06)
number of electron 326.0000001 magnetization
augmentation part 9.1872187 magnetization
Broyden mixing:
rms(total) = 0.13033E-03 rms(broyden)= 0.13017E-03
rms(prec ) = 0.15314E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7346
7.6824 3.7678 2.8186 2.3617 2.3617 1.0559 1.0559 1.2079 1.2079 0.9596
0.9596 0.9925 0.9925 1.0088 1.0088 1.0367 0.8786 0.8786 0.7214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23151.27454288
-Hartree energ DENC = -37868.86170133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12369781
PAW double counting = 34939.37039676 -34269.82486841
entropy T*S EENTRO = 0.00318696
eigenvalues EBANDS = -2570.72896433
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76183546 eV
energy without entropy = -445.76502243 energy(sigma->0) = -445.76289778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.9703828E-05 (-0.2167154E-06)
number of electron 326.0000001 magnetization
augmentation part 9.1872187 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23151.27454288
-Hartree energ DENC = -37868.82435583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12343138
PAW double counting = 34939.24112388 -34269.69555002
entropy T*S EENTRO = 0.00318695
eigenvalues EBANDS = -2570.76609863
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76184517 eV
energy without entropy = -445.76503212 energy(sigma->0) = -445.76290749
--------------------------------------------------------------------------------------------------------
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 -89.2782 2 -89.3196 3 -89.2732 4 -89.3027 5 -89.6063
6 -89.5639 7 -89.2005 8 -89.6336 9 -89.1931 10 -89.6273
11 -91.4119 12 -89.2414 13 -89.2889 14 -89.2553 15 -89.3354
16 -89.5875 17 -89.5648 18 -89.3164 19 -89.6294 20 -89.3227
21 -89.6365 22 -89.2713 23 -89.3433 24 -89.2743 25 -89.2960
26 -89.7743 27 -89.5505 28 -89.1643 29 -89.6338 30 -89.1844
31 -89.6271 32 -89.2506 33 -89.2942 34 -89.2558 35 -89.3427
36 -89.5151 37 -89.8286 38 -89.3490 39 -89.6222 40 -89.3766
41 -89.6370 42 -91.3194 43 -76.8925 44 -76.4906 45 -76.4458
46 -76.4498 47 -76.4405 48 -76.3816 49 -76.4483 50 -76.4487
51 -76.4427 52 -76.4310 53 -76.4413 54 -76.4495 55 -76.4879
56 -76.8975 57 -76.4540 58 -76.4447 59 -39.7276 60 -39.7640
61 -39.7935 62 -39.6960 63 -40.4302 64 -39.7950 65 -39.7644
66 -40.5446 67 -39.6065 68 -39.7721 69 -39.7937 70 -39.6923
71 -39.7924 72 -39.7610 73 -39.6537 74 -71.0074 75 -81.5850
76 -81.4170 77 -81.2803 78 -81.7848 79 -79.3291 80 -81.7913
E-fermi : -0.0456 XC(G=0): -5.5324 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2202 2.00000
2 -26.0518 2.00000
3 -25.8358 2.00000
4 -25.4766 2.00000
5 -25.3433 2.00000
6 -23.6643 2.00000
7 -21.2504 2.00000
8 -21.1810 2.00000
9 -21.1378 2.00000
10 -21.0025 2.00000
11 -20.8980 2.00000
12 -20.7499 2.00000
13 -20.6775 2.00000
14 -20.6672 2.00000
15 -20.6642 2.00000
16 -20.6524 2.00000
17 -20.6509 2.00000
18 -20.6489 2.00000
19 -20.6445 2.00000
20 -20.2139 2.00000
21 -20.1529 2.00000
22 -20.1233 2.00000
23 -16.4899 2.00000
24 -11.8654 2.00000
25 -11.2508 2.00000
26 -11.0575 2.00000
27 -10.7976 2.00000
28 -10.7494 2.00000
29 -10.6015 2.00000
30 -10.3484 2.00000
31 -10.2934 2.00000
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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
19.126 26.688 0.002 0.001 0.000 0.003 0.001 0.000
26.688 37.245 0.002 0.001 0.000 0.004 0.002 0.000
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0.000 0.000 -0.000 -0.000 7.991 -0.000 -0.000 14.910
total augmentation occupancy for first ion, spin component: 1
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0.001 -0.000 -0.002 -0.002 -0.642 0.001 0.001 0.151
------------------------ 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 29337.45154-34714.22721 28527.98454 69.55393 -22.46255 -70.99155
Hartree 33735.76820-28450.85512 32583.82055 9.06639 20.52799 -2.38418
E(xc) -1328.87759 -1330.02317 -1327.80844 0.25426 -0.09001 -0.24144
Local -67328.86562 58902.45634-65347.44369 -71.29532 -9.70945 53.70549
n-local 903.95352 906.17600 904.72982 1.68466 -3.04185 -0.53552
augment -25.28337 -20.30068 -22.28942 -1.09997 1.11444 2.89703
Kinetic 4562.02704 4543.16035 4516.64267 -8.40661 13.12756 17.05351
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.7303715 -19.0568421 -19.8073271 -0.2426677 -0.5338522 -0.4966629
in kB 0.5563657 -14.5166865 -15.0883739 -0.1848539 -0.4066657 -0.3783365
external PRESSURE = -9.6828983 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)
-----------------------------------------------------------------------------------
6.50439 7.78947 0.68829 -0.002443 0.011758 0.018252
6.50832 9.75501 4.81430 0.002350 -0.010500 -0.006701
0.75674 7.78436 2.08787 -0.001466 0.006812 -0.013974
0.75476 9.71522 3.44751 -0.012430 -0.006846 -0.000497
6.55185 13.67695 4.73139 -0.019867 -0.011457 -0.019515
0.77770 13.59633 3.33150 0.005431 -0.014896 -0.007938
6.51347 11.63321 0.68650 -0.004861 -0.042041 0.021660
6.47670 5.81546 4.79009 0.001971 -0.001913 0.004635
0.75294 11.61230 2.07042 0.015393 -0.026186 -0.028608
0.72833 5.79740 3.40496 -0.000491 0.004603 -0.006191
2.53354 16.60577 5.59742 0.062466 -0.104931 -0.104143
6.50797 7.79782 6.12495 -0.001484 -0.003359 0.010718
6.51026 9.72637 10.16777 -0.008551 -0.024249 -0.020459
0.76111 7.81909 7.51520 -0.006495 -0.027095 -0.029898
0.76283 9.79634 8.80885 0.002916 -0.040522 0.036404
6.52716 13.63626 10.26343 0.029967 -0.032205 0.045611
0.80890 13.71052 8.95281 -0.009675 -0.123445 0.005261
6.51611 11.74022 6.11184 -0.000888 0.008051 0.028300
6.47643 5.79708 10.21354 0.006519 0.014888 0.004664
0.75818 11.78746 7.51129 -0.006820 0.008522 0.003806
0.73079 5.82204 8.83252 0.003173 0.000309 0.002644
2.67286 7.78595 0.68849 0.008884 0.007368 0.021607
2.67402 9.75459 4.80449 0.010470 -0.004574 -0.039282
4.58863 7.79113 2.09013 0.006543 0.004602 -0.017916
4.59663 9.72302 3.45135 0.017962 -0.024414 -0.000967
2.70522 13.60071 4.66744 -0.017526 0.012800 -0.013556
4.65203 13.61919 3.34684 -0.048665 -0.000837 0.020719
2.69167 11.59979 0.73917 0.001093 0.003382 -0.006168
2.64402 5.81448 4.78844 0.002730 -0.014530 -0.000046
4.61945 11.62352 2.08111 -0.010683 0.002855 0.021679
4.56028 5.80196 3.40604 0.006296 0.011591 -0.009835
2.67208 7.79830 6.11816 0.004564 -0.013927 0.020779
2.67649 9.72337 10.17382 0.007182 -0.005758 -0.004539
4.58772 7.80826 7.50849 0.008712 -0.005882 -0.017775
4.59230 9.77867 8.81146 -0.000689 -0.031658 0.028609
2.70395 13.58305 10.32205 -0.039565 0.012157 -0.003849
4.58978 13.65665 8.93186 -0.000739 0.073766 -0.011208
2.67109 11.72170 6.12304 0.000397 0.071295 0.009748
2.64517 5.79546 10.21526 0.006047 0.002045 0.007361
4.59597 11.75674 7.49504 0.007957 -0.024304 -0.035727
4.55982 5.81590 8.83162 0.005993 -0.002749 0.000462
4.65139 16.68420 7.98096 -0.038557 -0.059489 0.051206
2.65803 15.00542 5.59267 0.034621 0.104887 -0.034622
0.84708 14.94282 2.30892 0.015636 -0.019677 0.010082
2.56302 4.51164 5.86142 -0.013773 0.001367 -0.002187
0.64521 4.48516 2.34273 -0.010820 0.009081 0.007900
2.78857 14.92229 0.51049 0.045188 -0.001238 -0.002997
1.02422 15.18408 8.20668 0.043224 0.028489 -0.032593
2.56207 4.48628 0.44338 -0.011897 0.002166 -0.008393
0.64823 4.53054 7.74558 -0.012864 0.012386 0.006868
6.52391 15.02645 5.72619 -0.081483 -0.096620 -0.004102
4.69667 14.95689 2.31681 0.036332 -0.029940 0.010601
6.39380 4.51355 5.86437 -0.010553 0.002910 -0.006131
4.47874 4.49060 2.34262 -0.010202 0.010817 0.009077
6.59206 14.95819 0.47605 0.014101 0.027544 -0.004495
4.52655 15.08395 8.03716 -0.048423 -0.008919 0.133571
6.39359 4.48756 0.44165 -0.008282 0.016280 -0.012409
4.47870 4.52237 7.74737 -0.011562 0.008691 0.006129
0.09174 15.02597 1.64450 -0.026490 0.020098 0.012912
7.15223 4.43538 6.51884 0.013828 0.003491 0.005837
1.40184 4.39991 1.68851 0.012515 0.007946 -0.002603
2.01712 15.03547 1.14936 -0.008338 -0.015866 0.011032
0.24839 15.70253 7.93187 -0.104021 0.054110 -0.031197
7.15014 4.40240 1.09615 0.010831 0.007186 0.001865
1.40769 4.44453 7.09306 0.013608 0.007818 -0.002539
7.18331 15.72891 5.59013 0.040551 0.110419 -0.044884
3.93188 15.02907 1.65695 -0.010473 0.002439 0.025924
3.32148 4.42951 6.51493 0.014031 0.007927 0.007675
5.23519 4.40635 1.68807 0.010333 0.005123 -0.003373
5.83510 15.04112 1.13996 -0.019104 0.001337 0.008494
3.31864 4.40322 1.09798 0.011482 0.005850 0.003082
5.23795 4.43990 7.09404 0.014025 0.005002 -0.002899
3.18992 19.15461 7.23180 -0.010937 0.371428 0.080695
3.72396 17.36626 6.64651 0.118305 0.224427 -0.168961
6.16313 17.14182 7.77724 0.137516 -0.061929 0.135619
2.66537 17.22907 4.14740 0.122666 0.051146 -0.061499
4.12722 17.35677 9.32156 -0.022758 -0.068229 0.023822
1.05917 16.99809 6.08795 -0.048756 0.086861 0.056867
3.14587 20.09297 7.42220 -0.031889 -0.415746 -0.064279
4.70323 18.02353 5.77396 -0.199292 -0.078096 -0.033222
-----------------------------------------------------------------------------------
total drift: 0.020791 0.022453 0.019110
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7618451676 eV
energy without entropy= -445.7650321211 energy(sigma->0) = -445.76290749
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.723 0.925 0.057 1.705
2 0.722 0.931 0.062 1.714
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.719
5 0.705 0.924 0.155 1.784
6 0.708 0.933 0.150 1.790
7 0.724 0.944 0.060 1.727
8 0.706 0.915 0.147 1.769
9 0.723 0.946 0.061 1.730
10 0.706 0.917 0.148 1.770
11 0.629 0.957 0.490 2.076
12 0.724 0.929 0.058 1.711
13 0.722 0.935 0.063 1.719
14 0.724 0.926 0.057 1.708
15 0.722 0.926 0.061 1.710
16 0.708 0.929 0.150 1.787
17 0.706 0.927 0.159 1.792
18 0.723 0.928 0.057 1.708
19 0.706 0.917 0.148 1.770
20 0.724 0.923 0.056 1.702
21 0.706 0.915 0.147 1.768
22 0.723 0.926 0.057 1.707
23 0.722 0.930 0.061 1.713
24 0.723 0.926 0.057 1.706
25 0.722 0.934 0.063 1.719
26 0.708 0.913 0.151 1.772
27 0.708 0.928 0.150 1.786
28 0.723 0.948 0.061 1.733
29 0.706 0.916 0.148 1.770
30 0.723 0.945 0.060 1.728
31 0.706 0.917 0.147 1.770
32 0.724 0.929 0.058 1.711
33 0.722 0.934 0.062 1.718
34 0.724 0.927 0.057 1.708
35 0.722 0.927 0.061 1.710
36 0.708 0.936 0.151 1.794
37 0.706 0.910 0.150 1.766
38 0.722 0.929 0.058 1.709
39 0.706 0.918 0.148 1.771
40 0.722 0.926 0.057 1.705
41 0.706 0.915 0.147 1.769
42 0.627 0.957 0.491 2.076
43 1.237 2.971 0.006 4.214
44 1.247 2.932 0.009 4.188
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.247 2.939 0.010 4.196
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.246 2.937 0.010 4.193
52 1.247 2.932 0.009 4.188
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.236 2.969 0.005 4.211
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.144
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.138 0.006 0.000 0.144
63 0.151 0.006 0.000 0.157
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.151 0.006 0.000 0.157
67 0.136 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.139 0.007 0.001 0.147
74 0.989 2.060 0.019 3.068
75 1.474 3.754 0.006 5.233
76 1.475 3.749 0.006 5.231
77 1.475 3.747 0.006 5.229
78 1.473 3.755 0.005 5.233
79 1.472 3.741 0.008 5.221
80 1.494 3.631 0.009 5.134
--------------------------------------------------
tot 61.80 110.52 5.00 177.32
total amount of memory used by VASP MPI-rank0 810206. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9191. 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): 707.986
User time (sec): 705.966
System time (sec): 2.020
Elapsed time (sec): 708.149
Maximum memory used (kb): 1576740.
Average memory used (kb): N/A
Minor page faults: 164562
Major page faults: 0
Voluntary context switches: 8918