./iterations/neb0_image02_iter40_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 17:12:16
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.855 0.541 0.436- 51 1.65 6 2.36 27 2.36 18 2.39
6 0.104 0.537 0.308- 44 1.68 26 2.35 5 2.36 9 2.36
7 0.850 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.100 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.37 3 2.38
11 0.337 0.657 0.525- 76 1.59 78 1.62 43 1.63 74 1.68
12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.098 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.38
16 0.850 0.537 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.100 0.541 0.823- 48 1.65 16 2.35 36 2.35 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.37 15 2.38 38 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.35 38 2.38
27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.37 32 2.39
30 0.600 0.459 0.193- 25 2.34 27 2.36 7 2.36 28 2.37
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 37 2.35 28 2.35 17 2.35
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.37 40 2.37 26 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.658 0.743- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.360 0.593 0.519- 11 1.63 26 1.66
44 0.112 0.590 0.212- 59 1.01 6 1.68
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 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.123 0.598 0.748- 63 1.00 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.522- 66 0.98 5 1.65
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.593 0.594 0.743- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.023 0.622 0.737- 48 1.00
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.520- 51 0.98
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.455 0.724 0.640- 74 1.04
74 0.461 0.683 0.638- 73 1.04 11 1.68 42 1.69
75 0.802 0.674 0.722- 42 1.61
76 0.376 0.680 0.391- 11 1.59
77 0.560 0.681 0.877- 42 1.60
78 0.131 0.669 0.544- 11 1.62
79 0.437 0.792 0.657- 80 1.64
80 0.572 0.781 0.542- 79 1.64
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)
0.848179090 0.306907360 0.063209840
0.848474650 0.385116250 0.444790230
0.098040800 0.306854590 0.193013550
0.098275930 0.383095040 0.317850300
0.854606620 0.541040050 0.435667850
0.103514500 0.537405880 0.308333360
0.849614270 0.458440350 0.064847790
0.844640040 0.229100350 0.442056590
0.099530400 0.458387920 0.193073230
0.094579620 0.228391530 0.314120330
0.337095040 0.656785460 0.525156240
0.848437370 0.307523420 0.564443700
0.849120530 0.383390630 0.939070320
0.098463130 0.307826740 0.693507670
0.099306270 0.385925800 0.812202570
0.849657110 0.537245020 0.948554020
0.099686970 0.541345720 0.822969220
0.850029800 0.464022980 0.562746810
0.844705550 0.228333460 0.942667590
0.098851580 0.464831830 0.693254090
0.094750340 0.229145750 0.814979660
0.348037200 0.306890700 0.063246690
0.348567210 0.385077460 0.444557650
0.598092870 0.306843770 0.192864280
0.598774270 0.383014950 0.317763050
0.355068880 0.538967710 0.432575190
0.605773400 0.537701440 0.308114300
0.349739010 0.458196380 0.065971060
0.344692960 0.228961050 0.441964820
0.600320780 0.458529360 0.193442560
0.594677840 0.228431960 0.314032510
0.348313540 0.307418790 0.564324570
0.349046910 0.383427090 0.939456190
0.598351620 0.307710110 0.693386110
0.598984910 0.385649300 0.812277070
0.347717880 0.536654150 0.950537560
0.596725880 0.538976490 0.824728460
0.349139130 0.463724510 0.563431950
0.344662990 0.228308250 0.942762390
0.599728670 0.463997540 0.692306820
0.594672920 0.229100820 0.814971880
0.601545880 0.658054490 0.742667970
0.360004390 0.592881260 0.519315340
0.111504940 0.589658480 0.212342790
0.333786360 0.177725170 0.541334870
0.083538890 0.176715090 0.215999410
0.361865410 0.588673080 0.046339150
0.122649470 0.597519950 0.747526350
0.333620000 0.176707520 0.041062680
0.083802110 0.178223760 0.714749220
0.848057240 0.594908970 0.521920470
0.613790610 0.589483390 0.211099900
0.833659790 0.177939290 0.541600620
0.583747420 0.176748090 0.215941830
0.861725030 0.589422010 0.044454440
0.593381910 0.593914390 0.743107790
0.833777300 0.176757140 0.041029290
0.583689720 0.178135290 0.714880350
0.011874080 0.593173140 0.151934980
0.932925550 0.174681270 0.601767030
0.182532370 0.173269610 0.155842340
0.262041080 0.593328270 0.105954170
0.022789300 0.622344520 0.737300370
0.932686530 0.173354750 0.101293330
0.183159810 0.174825560 0.654705400
0.942162530 0.621112990 0.519809750
0.512936880 0.593304690 0.151733500
0.432952730 0.174445490 0.601553870
0.682677030 0.173319230 0.155723400
0.762077230 0.593617490 0.104845920
0.432589540 0.173287480 0.101256110
0.683023650 0.174810590 0.654789880
0.455368190 0.723551850 0.640008890
0.460604720 0.682689010 0.637953340
0.802382540 0.673803330 0.721596410
0.376042780 0.680068910 0.391344050
0.560363190 0.680892830 0.876749460
0.131137330 0.669400510 0.544040930
0.437000610 0.792238140 0.657094010
0.571920030 0.780749310 0.542351660
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)
0.84817909 0.30690736 0.06320984
0.84847465 0.38511625 0.44479023
0.09804080 0.30685459 0.19301355
0.09827593 0.38309504 0.31785030
0.85460662 0.54104005 0.43566785
0.10351450 0.53740588 0.30833336
0.84961427 0.45844035 0.06484779
0.84464004 0.22910035 0.44205659
0.09953040 0.45838792 0.19307323
0.09457962 0.22839153 0.31412033
0.33709504 0.65678546 0.52515624
0.84843737 0.30752342 0.56444370
0.84912053 0.38339063 0.93907032
0.09846313 0.30782674 0.69350767
0.09930627 0.38592580 0.81220257
0.84965711 0.53724502 0.94855402
0.09968697 0.54134572 0.82296922
0.85002980 0.46402298 0.56274681
0.84470555 0.22833346 0.94266759
0.09885158 0.46483183 0.69325409
0.09475034 0.22914575 0.81497966
0.34803720 0.30689070 0.06324669
0.34856721 0.38507746 0.44455765
0.59809287 0.30684377 0.19286428
0.59877427 0.38301495 0.31776305
0.35506888 0.53896771 0.43257519
0.60577340 0.53770144 0.30811430
0.34973901 0.45819638 0.06597106
0.34469296 0.22896105 0.44196482
0.60032078 0.45852936 0.19344256
0.59467784 0.22843196 0.31403251
0.34831354 0.30741879 0.56432457
0.34904691 0.38342709 0.93945619
0.59835162 0.30771011 0.69338611
0.59898491 0.38564930 0.81227707
0.34771788 0.53665415 0.95053756
0.59672588 0.53897649 0.82472846
0.34913913 0.46372451 0.56343195
0.34466299 0.22830825 0.94276239
0.59972867 0.46399754 0.69230682
0.59467292 0.22910082 0.81497188
0.60154588 0.65805449 0.74266797
0.36000439 0.59288126 0.51931534
0.11150494 0.58965848 0.21234279
0.33378636 0.17772517 0.54133487
0.08353889 0.17671509 0.21599941
0.36186541 0.58867308 0.04633915
0.12264947 0.59751995 0.74752635
0.33362000 0.17670752 0.04106268
0.08380211 0.17822376 0.71474922
0.84805724 0.59490897 0.52192047
0.61379061 0.58948339 0.21109990
0.83365979 0.17793929 0.54160062
0.58374742 0.17674809 0.21594183
0.86172503 0.58942201 0.04445444
0.59338191 0.59391439 0.74310779
0.83377730 0.17675714 0.04102929
0.58368972 0.17813529 0.71488035
0.01187408 0.59317314 0.15193498
0.93292555 0.17468127 0.60176703
0.18253237 0.17326961 0.15584234
0.26204108 0.59332827 0.10595417
0.02278930 0.62234452 0.73730037
0.93268653 0.17335475 0.10129333
0.18315981 0.17482556 0.65470540
0.94216253 0.62111299 0.51980975
0.51293688 0.59330469 0.15173350
0.43295273 0.17444549 0.60155387
0.68267703 0.17331923 0.15572340
0.76207723 0.59361749 0.10484592
0.43258954 0.17328748 0.10125611
0.68302365 0.17481059 0.65478988
0.45536819 0.72355185 0.64000889
0.46060472 0.68268901 0.63795334
0.80238254 0.67380333 0.72159641
0.37604278 0.68006891 0.39134405
0.56036319 0.68089283 0.87674946
0.13113733 0.66940051 0.54404093
0.43700061 0.79223814 0.65709401
0.57192003 0.78074931 0.54235166
position of ions in cartesian coordinates (Angst):
6.49968118 7.77279718 0.68502147
6.50194609 9.75353117 4.82030737
0.75129645 7.77146072 2.09173802
0.75309828 9.70234160 3.44462634
6.54893599 13.70248851 4.72144576
0.79324196 13.61044880 3.34148879
6.51067911 11.61055199 0.70277236
6.47256109 5.80224128 4.79068220
0.76271141 11.60922414 2.09238479
0.72477309 5.78428957 3.40420369
2.58319300 16.63387992 5.69125471
6.50166041 7.78839964 6.11702313
6.50689553 9.70982777 10.17694922
0.75453281 7.79608158 7.51572293
0.76099388 9.77403400 8.80205042
6.51100740 13.60637483 10.27972654
0.76391122 13.71022997 8.91873141
6.51386336 11.75193880 6.09863349
6.47306310 5.78281887 10.21593377
0.75750954 11.77242389 7.51297482
0.72608133 5.80339109 8.83214647
2.66704387 7.77237525 0.68542082
2.67110539 9.75254877 4.81778684
4.58324547 7.77118669 2.09012035
4.58846711 9.70031323 3.44368079
2.72092833 13.65000402 4.68792980
4.64210214 13.61793421 3.33911478
2.68008501 11.60437316 0.71494553
2.64141662 5.79871334 4.78968767
4.60031817 11.61280628 2.09638732
4.55707576 5.78531351 3.40325196
2.66916149 7.78574976 6.11573209
2.67478138 9.71075117 10.18113099
4.58522830 7.79312779 7.51440555
4.59008126 9.76703130 8.80285780
2.66459689 13.59141033 10.30122268
4.57277009 13.65022638 8.93779675
2.67548807 11.74437969 6.10605853
2.64118696 5.78218040 10.21696114
4.59578077 11.75129450 7.50270901
4.55703805 5.80225319 8.83206216
4.60970623 16.66601962 8.04848588
2.75874964 15.01542937 5.62795536
0.85447351 14.93380860 2.30121402
2.55783826 4.50110320 5.86658673
0.64016687 4.47552171 2.34084177
2.77301082 14.90885216 0.50218942
0.93987515 15.13290976 8.10113741
2.55656342 4.47532999 0.44500694
0.64218395 4.51373059 7.74592313
6.49874744 15.06678356 5.65618783
4.70353882 14.92937423 2.28774450
6.38841834 4.50652605 5.86946674
4.47331485 4.47635748 2.34021776
6.60348508 14.92781971 0.48176432
4.54714491 15.04159462 8.05325233
6.38931883 4.47658668 0.44464508
4.47287269 4.51148998 7.74734422
0.09099226 15.02282158 1.64655888
7.14910178 4.42401278 6.52150576
1.39876380 4.38826080 1.68890396
2.00804700 15.02675043 1.14825289
0.17463668 15.76162178 7.99031581
7.14727015 4.39041707 1.09774215
1.40357194 4.42766710 7.09521264
7.21988568 15.73043181 5.63331341
3.93068661 15.02615324 1.64437539
3.31776007 4.41804137 6.51919569
5.23142235 4.38951748 1.68761497
5.83987402 15.03407528 1.13624249
3.31497690 4.38871338 1.09733879
5.23407853 4.42728796 7.09612817
3.48953198 18.32481886 6.93594274
3.52966003 17.28991841 6.91366621
6.14873764 17.06487790 7.82012791
2.88165343 17.22356123 4.24109722
4.29411916 17.24442799 9.50156185
1.00491847 16.95337120 5.89591301
3.34877937 20.06438158 7.12109863
4.38268038 19.77341317 5.87760595
--------------------------------------------------------------------------------------------------------
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 810195. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9180. 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 2335
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2097365E+04 (-0.1159961E+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 = 22064.48140177
-Hartree energ DENC = -36247.03403480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79845882
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02716102
eigenvalues EBANDS = -529.99555913
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.36478057 eV
energy without entropy = 2097.33761955 energy(sigma->0) = 2097.35572690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2238183E+04 (-0.2151578E+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 = 22064.48140177
-Hartree energ DENC = -36247.03403480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79845882
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00442878
eigenvalues EBANDS = -2768.15574878
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.81814133 eV
energy without entropy = -140.82257011 energy(sigma->0) = -140.81961759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3211707E+03 (-0.3174976E+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 = 22064.48140177
-Hartree energ DENC = -36247.03403480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79845882
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00455777
eigenvalues EBANDS = -3089.32654714
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.98881070 eV
energy without entropy = -461.99336847 energy(sigma->0) = -461.99032995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1357060E+02 (-0.1336163E+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 = 22064.48140177
-Hartree energ DENC = -36247.03403480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79845882
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02770743
eigenvalues EBANDS = -3102.86488593
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.55941468 eV
energy without entropy = -475.53170725 energy(sigma->0) = -475.55017887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.5327381E+00 (-0.5323204E+00)
number of electron 325.9999694 magnetization
augmentation part 12.3490822 magnetization
Broyden mixing:
rms(total) = 0.43430E+01 rms(broyden)= 0.43399E+01
rms(prec ) = 0.45483E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.48140177
-Hartree energ DENC = -36247.03403480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79845882
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02909770
eigenvalues EBANDS = -3103.39623374
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.09215276 eV
energy without entropy = -476.06305506 energy(sigma->0) = -476.08245353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1935643E+02 (-0.1952434E+02)
number of electron 325.9999742 magnetization
augmentation part 7.8796124 magnetization
Broyden mixing:
rms(total) = 0.40949E+01 rms(broyden)= 0.40930E+01
rms(prec ) = 0.44939E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5425
0.5425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.48140177
-Hartree energ DENC = -36634.18767113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.10384268
PAW double counting = 19969.25546234 -19300.87414680
entropy T*S EENTRO = 0.01924005
eigenvalues EBANDS = -2717.41572403
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.73572093 eV
energy without entropy = -456.75496098 energy(sigma->0) = -456.74213428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.4487421E+01 (-0.4273985E+01)
number of electron 325.9999731 magnetization
augmentation part 9.6089390 magnetization
Broyden mixing:
rms(total) = 0.21982E+01 rms(broyden)= 0.21957E+01
rms(prec ) = 0.23399E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7637
1.1632 0.3642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.48140177
-Hartree energ DENC = -36672.88147264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.51528992
PAW double counting = 23613.30878392 -22942.88009740
entropy T*S EENTRO = -0.02192243
eigenvalues EBANDS = -2674.65215737
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.24830003 eV
energy without entropy = -452.22637760 energy(sigma->0) = -452.24099256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.6940702E+01 (-0.9729868E+00)
number of electron 325.9999721 magnetization
augmentation part 9.4324946 magnetization
Broyden mixing:
rms(total) = 0.10803E+01 rms(broyden)= 0.10787E+01
rms(prec ) = 0.11556E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0397
0.3861 0.9563 1.7767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.48140177
-Hartree energ DENC = -36718.49095863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.37542775
PAW double counting = 29129.29577971 -28459.81616392
entropy T*S EENTRO = -0.07169804
eigenvalues EBANDS = -2625.96326043
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30759760 eV
energy without entropy = -445.23589956 energy(sigma->0) = -445.28369825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.4680886E+00 (-0.2082081E+01)
number of electron 325.9999722 magnetization
augmentation part 8.9206276 magnetization
Broyden mixing:
rms(total) = 0.92860E+00 rms(broyden)= 0.92139E+00
rms(prec ) = 0.96353E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9087
1.7384 0.9708 0.4294 0.4963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.48140177
-Hartree energ DENC = -36747.54801137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.49800047
PAW double counting = 34035.27005051 -33366.53781099
entropy T*S EENTRO = 0.00319512
eigenvalues EBANDS = -2601.82438590
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77568619 eV
energy without entropy = -445.77888131 energy(sigma->0) = -445.77675123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.7438243E+00 (-0.1148210E+00)
number of electron 325.9999718 magnetization
augmentation part 8.9260528 magnetization
Broyden mixing:
rms(total) = 0.74020E+00 rms(broyden)= 0.73982E+00
rms(prec ) = 0.77852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1832
1.9156 1.9156 0.9937 0.3954 0.6956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.48140177
-Hartree energ DENC = -36751.98435717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.76366302
PAW double counting = 34286.74946692 -33617.71817664
entropy T*S EENTRO = 0.00327740
eigenvalues EBANDS = -2597.20901141
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.03186191 eV
energy without entropy = -445.03513931 energy(sigma->0) = -445.03295438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.7646092E+00 (-0.1594606E+01)
number of electron 325.9999731 magnetization
augmentation part 9.7420011 magnetization
Broyden mixing:
rms(total) = 0.13443E+01 rms(broyden)= 0.13344E+01
rms(prec ) = 0.14728E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9977
2.1784 1.0359 1.0359 0.3888 0.6736 0.6736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.48140177
-Hartree energ DENC = -36763.62488431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.72171063
PAW double counting = 34054.59966986 -33384.74991410
entropy T*S EENTRO = -0.00924065
eigenvalues EBANDS = -2587.09708854
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79647113 eV
energy without entropy = -445.78723048 energy(sigma->0) = -445.79339091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1465396E+01 (-0.1192896E+00)
number of electron 325.9999715 magnetization
augmentation part 8.9973698 magnetization
Broyden mixing:
rms(total) = 0.42218E+00 rms(broyden)= 0.39886E+00
rms(prec ) = 0.43934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9896
2.3978 1.1800 1.1800 0.7031 0.7031 0.4141 0.3490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.48140177
-Hartree energ DENC = -36764.02042880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07011965
PAW double counting = 35032.38226224 -34362.93810211
entropy T*S EENTRO = 0.02086608
eigenvalues EBANDS = -2586.20906850
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33107548 eV
energy without entropy = -444.35194155 energy(sigma->0) = -444.33803083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2767511E-03 (-0.6241585E-01)
number of electron 325.9999720 magnetization
augmentation part 9.1390898 magnetization
Broyden mixing:
rms(total) = 0.59646E-01 rms(broyden)= 0.58320E-01
rms(prec ) = 0.65447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9247
2.3401 1.3850 1.0147 0.6935 0.6935 0.4514 0.4514 0.3681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.48140177
-Hartree energ DENC = -36769.93378622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20356473
PAW double counting = 35150.21756272 -34480.71620070
entropy T*S EENTRO = -0.01992046
eigenvalues EBANDS = -2580.44529476
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33079873 eV
energy without entropy = -444.31087827 energy(sigma->0) = -444.32415857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.4308209E-02 (-0.2848210E-02)
number of electron 325.9999720 magnetization
augmentation part 9.1393580 magnetization
Broyden mixing:
rms(total) = 0.45424E-01 rms(broyden)= 0.45418E-01
rms(prec ) = 0.50240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0164
2.3923 1.7283 1.1114 0.8730 0.8730 0.6874 0.6874 0.4331 0.3615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.48140177
-Hartree energ DENC = -36770.53284383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18668858
PAW double counting = 35090.09959920 -34420.57853562
entropy T*S EENTRO = -0.02227147
eigenvalues EBANDS = -2579.85101976
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33510693 eV
energy without entropy = -444.31283546 energy(sigma->0) = -444.32768311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.5021652E-02 (-0.1483131E-02)
number of electron 325.9999720 magnetization
augmentation part 9.1709063 magnetization
Broyden mixing:
rms(total) = 0.62519E-01 rms(broyden)= 0.62032E-01
rms(prec ) = 0.67806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0800
2.3607 2.3607 1.3960 0.9738 0.9738 0.6821 0.6821 0.5830 0.4290 0.3591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.48140177
-Hartree energ DENC = -36774.19785257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26598702
PAW double counting = 35035.91091497 -34366.36464995
entropy T*S EENTRO = -0.02105308
eigenvalues EBANDS = -2576.29675095
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34012859 eV
energy without entropy = -444.31907550 energy(sigma->0) = -444.33311089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2291981E-02 (-0.1120569E-02)
number of electron 325.9999720 magnetization
augmentation part 9.1374563 magnetization
Broyden mixing:
rms(total) = 0.28063E-01 rms(broyden)= 0.27524E-01
rms(prec ) = 0.29857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0915
2.7569 2.6193 1.1322 1.1322 0.6880 0.6880 0.7900 0.7900 0.6220 0.4291
0.3592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.48140177
-Hartree energ DENC = -36777.01985509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37081989
PAW double counting = 35011.46472996 -34341.91913819
entropy T*S EENTRO = -0.01922125
eigenvalues EBANDS = -2573.58303186
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34242057 eV
energy without entropy = -444.32319932 energy(sigma->0) = -444.33601349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2516865E-02 (-0.1956736E-03)
number of electron 325.9999720 magnetization
augmentation part 9.1577566 magnetization
Broyden mixing:
rms(total) = 0.32547E-01 rms(broyden)= 0.32309E-01
rms(prec ) = 0.36398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1357
2.9136 2.5470 1.4260 1.1212 1.1212 0.9495 0.7120 0.7120 0.7511 0.5893
0.4272 0.3587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.48140177
-Hartree energ DENC = -36777.97628858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36666863
PAW double counting = 34957.13385924 -34287.56607535
entropy T*S EENTRO = -0.01989836
eigenvalues EBANDS = -2572.64647899
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34493743 eV
energy without entropy = -444.32503907 energy(sigma->0) = -444.33830465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1763410E-03 (-0.1644295E-03)
number of electron 325.9999720 magnetization
augmentation part 9.1443214 magnetization
Broyden mixing:
rms(total) = 0.10624E-01 rms(broyden)= 0.10174E-01
rms(prec ) = 0.11284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1061
2.7820 2.5251 1.5625 1.2130 1.2130 0.8499 0.8499 0.7146 0.7146 0.3586
0.4263 0.5850 0.5850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.48140177
-Hartree energ DENC = -36778.39682639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38424745
PAW double counting = 34950.33293691 -34280.76640814
entropy T*S EENTRO = -0.01870889
eigenvalues EBANDS = -2572.24327800
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34476109 eV
energy without entropy = -444.32605220 energy(sigma->0) = -444.33852480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.8718167E-03 (-0.4075181E-04)
number of electron 325.9999720 magnetization
augmentation part 9.1457003 magnetization
Broyden mixing:
rms(total) = 0.58877E-02 rms(broyden)= 0.58803E-02
rms(prec ) = 0.69246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1590
2.7621 2.5720 1.3011 1.3011 1.3209 1.2074 1.2074 1.0816 0.7068 0.7068
0.3587 0.4268 0.6667 0.6063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.48140177
-Hartree energ DENC = -36778.64493760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38949925
PAW double counting = 34951.16304714 -34281.59658812
entropy T*S EENTRO = -0.01861141
eigenvalues EBANDS = -2572.00131815
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34563291 eV
energy without entropy = -444.32702150 energy(sigma->0) = -444.33942911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1406822E-02 (-0.4094468E-04)
number of electron 325.9999720 magnetization
augmentation part 9.1483261 magnetization
Broyden mixing:
rms(total) = 0.45246E-02 rms(broyden)= 0.44972E-02
rms(prec ) = 0.55802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1618
3.0340 2.5319 1.4907 1.3700 1.3700 1.2059 1.0154 1.0154 0.9066 0.7076
0.7076 0.3587 0.4268 0.6833 0.6024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.48140177
-Hartree energ DENC = -36779.26431992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39679509
PAW double counting = 34946.56105456 -34276.99100994
entropy T*S EENTRO = -0.01842653
eigenvalues EBANDS = -2571.39440896
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34703973 eV
energy without entropy = -444.32861320 energy(sigma->0) = -444.34089755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.9631464E-03 (-0.1017538E-04)
number of electron 325.9999720 magnetization
augmentation part 9.1480664 magnetization
Broyden mixing:
rms(total) = 0.38672E-02 rms(broyden)= 0.38667E-02
rms(prec ) = 0.45810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
3.0631 2.4544 1.4877 1.4877 1.1053 1.1053 1.2146 1.2146 0.9800 0.7083
0.7083 0.8221 0.6678 0.6083 0.3587 0.4268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.48140177
-Hartree energ DENC = -36779.74294601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40348110
PAW double counting = 34945.11393707 -34275.54519818
entropy T*S EENTRO = -0.01843906
eigenvalues EBANDS = -2570.92211377
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34800288 eV
energy without entropy = -444.32956382 energy(sigma->0) = -444.34185652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.4486004E-03 (-0.7114737E-05)
number of electron 325.9999720 magnetization
augmentation part 9.1488747 magnetization
Broyden mixing:
rms(total) = 0.51323E-02 rms(broyden)= 0.51303E-02
rms(prec ) = 0.58212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1928
3.1172 2.4260 2.2147 1.4049 1.4049 1.2300 1.2300 1.0219 1.0219 0.7086
0.7086 0.8782 0.8271 0.6939 0.6049 0.3587 0.4268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.48140177
-Hartree energ DENC = -36779.91215846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40286653
PAW double counting = 34944.92866444 -34275.36029790
entropy T*S EENTRO = -0.01842020
eigenvalues EBANDS = -2570.75238186
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34845148 eV
energy without entropy = -444.33003127 energy(sigma->0) = -444.34231141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.8090803E-03 (-0.1321802E-04)
number of electron 325.9999720 magnetization
augmentation part 9.1469683 magnetization
Broyden mixing:
rms(total) = 0.22489E-02 rms(broyden)= 0.21900E-02
rms(prec ) = 0.24209E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3085
4.3122 2.9395 2.1081 2.1081 1.3678 1.3678 1.0714 1.0714 1.0121 1.0121
0.7099 0.7099 0.8448 0.8448 0.3587 0.4268 0.6802 0.6075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.48140177
-Hartree energ DENC = -36780.32198766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40650143
PAW double counting = 34946.69322971 -34277.12559936
entropy T*S EENTRO = -0.01856989
eigenvalues EBANDS = -2570.34611077
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34926056 eV
energy without entropy = -444.33069067 energy(sigma->0) = -444.34307060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.5658001E-03 (-0.7507209E-05)
number of electron 325.9999720 magnetization
augmentation part 9.1472272 magnetization
Broyden mixing:
rms(total) = 0.15874E-02 rms(broyden)= 0.15871E-02
rms(prec ) = 0.16883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3663
5.8891 2.8229 2.3780 1.8295 1.1537 1.1537 1.3003 1.3003 1.0034 1.0034
0.8901 0.8901 0.7097 0.7097 0.3587 0.4268 0.8541 0.6067 0.6805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.48140177
-Hartree energ DENC = -36780.75878076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40877655
PAW double counting = 34949.19527692 -34279.62871378
entropy T*S EENTRO = -0.01853662
eigenvalues EBANDS = -2569.91112465
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34982636 eV
energy without entropy = -444.33128974 energy(sigma->0) = -444.34364748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.6498611E-04 (-0.5862520E-05)
number of electron 325.9999720 magnetization
augmentation part 9.1468051 magnetization
Broyden mixing:
rms(total) = 0.78465E-03 rms(broyden)= 0.78129E-03
rms(prec ) = 0.84260E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3037
5.9155 2.8274 2.3660 1.8225 1.1444 1.1444 1.2665 1.2665 1.0713 1.0713
0.8108 0.8108 0.7097 0.7097 0.3587 0.4268 0.8326 0.6062 0.6834 0.2303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.48140177
-Hartree energ DENC = -36780.87223063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41142040
PAW double counting = 34950.66099148 -34281.09461149
entropy T*S EENTRO = -0.01856093
eigenvalues EBANDS = -2569.80017614
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34989134 eV
energy without entropy = -444.33133041 energy(sigma->0) = -444.34370437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5729209E-05 (-0.4221176E-06)
number of electron 325.9999720 magnetization
augmentation part 9.1468051 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.48140177
-Hartree energ DENC = -36780.86699487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41096568
PAW double counting = 34950.49802759 -34280.93141092
entropy T*S EENTRO = -0.01855466
eigenvalues EBANDS = -2569.80520586
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34989707 eV
energy without entropy = -444.33134242 energy(sigma->0) = -444.34371219
--------------------------------------------------------------------------------------------------------
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 -89.5969 2 -89.6402 3 -89.5969 4 -89.6070 5 -89.7350
6 -89.7477 7 -89.4675 8 -89.9410 9 -89.4680 10 -89.9343
11 -90.5138 12 -89.5680 13 -89.6093 14 -89.5738 15 -89.6550
16 -89.7306 17 -89.7256 18 -89.5801 19 -89.9308 20 -89.5888
21 -89.9411 22 -89.5944 23 -89.6488 24 -89.5961 25 -89.6080
26 -89.8621 27 -89.7175 28 -89.4417 29 -89.9431 30 -89.4603
31 -89.9329 32 -89.5710 33 -89.6092 34 -89.5726 35 -89.6533
36 -89.6724 37 -89.8447 38 -89.6080 39 -89.9306 40 -89.6103
41 -89.9400 42 -90.4601 43 -76.5134 44 -76.5953 45 -76.7360
46 -76.7410 47 -76.5278 48 -76.3753 49 -76.7400 50 -76.7390
51 -76.3210 52 -76.5488 53 -76.7333 54 -76.7379 55 -76.5664
56 -76.5296 57 -76.7392 58 -76.7341 59 -39.8112 60 -40.0444
61 -40.0780 62 -39.7652 63 -40.0815 64 -40.0738 65 -40.0475
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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
19.164 26.742 0.001 0.001 0.000 0.003 0.002 0.000
26.742 37.320 0.002 0.002 0.000 0.004 0.003 0.000
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0.002 0.003 -0.001 8.002 -0.000 -0.001 14.931 -0.000
0.000 0.000 -0.000 -0.000 8.002 -0.000 -0.000 14.931
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 28019.90684-33439.72440 27484.23345 75.57252 -66.11776 -135.34254
Hartree 32451.77116-27168.90688 31497.94407 65.88303 -75.96382 -84.26236
E(xc) -1327.93710 -1329.54023 -1327.36577 0.08977 0.01868 -0.20380
Local -64721.08293 56330.79447-63209.46725 -155.18187 148.42783 196.98592
n-local 896.92988 907.48511 909.39557 -2.73185 1.85040 0.40448
augment -26.02855 -17.57441 -26.17838 1.58873 -1.26177 5.07885
Kinetic 4558.31500 4555.71927 4507.52094 15.07839 -7.73914 15.91677
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5690377 -17.1904171 -19.3607082 0.2987282 -0.7855701 -1.4226807
in kB -2.7187401 -13.0949239 -14.7481588 0.2275584 -0.5984137 -1.0837372
external PRESSURE = -10.1872743 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)
-----------------------------------------------------------------------------------
6.49968 7.77280 0.68502 0.000801 0.003078 0.003351
6.50195 9.75353 4.82031 0.001161 0.011025 -0.002874
0.75130 7.77146 2.09174 0.003701 0.005536 0.004001
0.75310 9.70234 3.44463 0.000665 0.009652 0.011971
6.54894 13.70249 4.72145 0.009463 -0.077055 -0.043810
0.79324 13.61045 3.34149 -0.048207 -0.044259 -0.013753
6.51068 11.61055 0.70277 0.013939 -0.005159 0.006433
6.47256 5.80224 4.79068 0.002216 0.004241 -0.005696
0.76271 11.60922 2.09238 -0.012592 -0.001119 -0.012242
0.72477 5.78429 3.40420 0.000971 0.001464 0.009736
2.58319 16.63388 5.69125 -0.036780 -0.255981 -0.004372
6.50166 7.78840 6.11702 0.001194 0.000733 0.005972
6.50690 9.70983 10.17695 0.005303 0.020594 -0.008233
0.75453 7.79608 7.51572 0.004019 0.009161 -0.000984
0.76099 9.77403 8.80205 -0.003333 -0.000426 -0.003463
6.51101 13.60637 10.27973 0.022759 -0.027915 0.002095
0.76391 13.71023 8.91873 0.009608 -0.215573 0.135314
6.51386 11.75194 6.09863 0.003634 -0.003657 -0.002443
6.47306 5.78282 10.21593 0.000438 0.001218 -0.008636
0.75751 11.77242 7.51297 0.000001 -0.021988 -0.005538
0.72608 5.80339 8.83215 0.000995 0.005335 0.003178
2.66704 7.77238 0.68542 -0.001474 -0.003221 0.002989
2.67111 9.75255 4.81779 -0.003618 -0.008252 -0.005761
4.58325 7.77119 2.09012 0.001700 0.003077 0.002587
4.58847 9.70031 3.44368 -0.002349 0.023535 0.006598
2.72093 13.65000 4.68793 -0.009554 0.164451 0.108548
4.64210 13.61793 3.33911 0.038805 -0.029505 -0.013973
2.68009 11.60437 0.71495 -0.001388 -0.019119 0.032850
2.64142 5.79871 4.78969 0.001067 0.007845 -0.003148
4.60032 11.61281 2.09639 0.024025 -0.006950 -0.040106
4.55708 5.78531 3.40325 -0.002539 -0.000253 0.011058
2.66916 7.78575 6.11573 0.002559 0.008047 -0.000982
2.67478 9.71075 10.18113 -0.003817 0.002397 -0.012396
4.58523 7.79313 7.51441 -0.000875 -0.000658 -0.001858
4.59008 9.76703 8.80286 0.002652 -0.017334 0.008185
2.66460 13.59141 10.30122 0.016698 -0.055709 -0.003264
4.57277 13.65023 8.93780 0.033116 -0.035911 0.021870
2.67549 11.74438 6.10606 -0.008725 -0.071135 0.015912
2.64119 5.78218 10.21696 0.001480 0.002309 -0.009351
4.59578 11.75129 7.50271 -0.001503 -0.029788 -0.004258
4.55704 5.80225 8.83206 -0.001235 0.002890 0.004909
4.60971 16.66602 8.04849 -0.256088 -0.084288 -0.036031
2.75875 15.01543 5.62796 -0.098184 -0.075186 -0.063950
0.85447 14.93381 2.30121 0.015908 0.017387 0.005325
2.55784 4.50110 5.86659 -0.001523 0.004033 -0.002755
0.64017 4.47552 2.34084 -0.001836 -0.001543 0.003173
2.77301 14.90885 0.50219 0.018000 0.032495 0.006464
0.93988 15.13291 8.10114 -0.725896 0.716436 -0.179789
2.55656 4.47533 0.44501 -0.000958 -0.002860 -0.000869
0.64218 4.51373 7.74592 0.000100 -0.001339 0.003464
6.49875 15.06678 5.65619 -0.005424 0.059798 0.040994
4.70354 14.92937 2.28774 0.019546 0.008932 0.018347
6.38842 4.50653 5.86947 -0.001492 -0.001870 -0.002585
4.47331 4.47636 2.34022 -0.001907 -0.004362 0.002390
6.60349 14.92782 0.48176 0.013817 0.041989 0.000359
4.54714 15.04159 8.05325 0.008640 -0.008122 0.030127
6.38932 4.47659 0.44465 -0.003000 -0.003015 -0.001642
4.47287 4.51149 7.74734 -0.000452 -0.001765 0.003890
0.09099 15.02282 1.64656 -0.017548 0.002957 -0.002709
7.14910 4.42401 6.52151 0.005155 -0.000390 0.003517
1.39876 4.38826 1.68890 0.005830 -0.000766 -0.004200
2.00805 15.02675 1.14825 -0.025576 0.016079 0.029378
0.17464 15.76162 7.99032 0.603963 -0.514930 0.106430
7.14727 4.39042 1.09774 0.005511 -0.000792 0.004070
1.40357 4.42767 7.09521 0.004479 -0.001247 -0.002366
7.21989 15.73043 5.63331 -0.025678 0.006944 -0.032127
3.93069 15.02615 1.64438 -0.021321 0.004921 -0.003584
3.31776 4.41804 6.51920 0.005423 0.002233 0.003550
5.23142 4.38952 1.68761 0.005606 -0.000561 -0.003529
5.83987 15.03408 1.13624 -0.018791 -0.000329 0.004933
3.31498 4.38871 1.09734 0.006183 -0.000349 0.005238
5.23408 4.42729 7.09613 0.005473 -0.001050 -0.003335
3.48953 18.32482 6.93594 -0.032087 0.201703 0.050017
3.52966 17.28992 6.91367 0.072257 -0.081553 0.021861
6.14874 17.06488 7.82013 0.183244 0.027577 -0.075290
2.88165 17.22356 4.24110 0.049261 0.084999 -0.049691
4.29412 17.24443 9.50156 -0.008011 -0.022931 0.096375
1.00492 16.95337 5.89591 0.075154 -0.061648 -0.068949
3.34878 20.06438 7.12110 0.022017 0.068246 -0.030194
4.38268 19.77341 5.87761 0.055228 0.218546 -0.066722
-----------------------------------------------------------------------------------
total drift: 0.005594 -0.030649 -0.048596
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3498970735 eV
energy without entropy= -444.3313424170 energy(sigma->0) = -444.34371219
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.724 0.926 0.057 1.706
2 0.724 0.924 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.704 0.926 0.164 1.795
6 0.709 0.929 0.151 1.789
7 0.726 0.937 0.059 1.722
8 0.706 0.915 0.148 1.769
9 0.725 0.939 0.059 1.723
10 0.706 0.917 0.148 1.771
11 0.628 0.955 0.484 2.068
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.925 0.057 1.707
15 0.724 0.921 0.060 1.705
16 0.709 0.928 0.151 1.789
17 0.705 0.928 0.166 1.799
18 0.725 0.919 0.056 1.700
19 0.706 0.918 0.149 1.772
20 0.726 0.917 0.055 1.698
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.707
24 0.724 0.926 0.057 1.707
25 0.723 0.931 0.062 1.716
26 0.704 0.919 0.164 1.788
27 0.709 0.928 0.152 1.790
28 0.725 0.942 0.060 1.727
29 0.706 0.915 0.148 1.769
30 0.725 0.938 0.059 1.722
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.707
36 0.710 0.933 0.153 1.796
37 0.704 0.922 0.168 1.794
38 0.724 0.921 0.056 1.702
39 0.706 0.918 0.149 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.628 0.961 0.492 2.081
43 1.236 2.973 0.005 4.214
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.246 2.932 0.010 4.188
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.943 0.010 4.197
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.236 2.978 0.005 4.219
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 0.138 0.006 0.000 0.144
63 0.142 0.005 0.000 0.148
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.137 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 0.146 0.004 0.000 0.151
74 0.960 2.272 0.008 3.240
75 1.472 3.755 0.005 5.233
76 1.474 3.751 0.006 5.231
77 1.474 3.751 0.006 5.231
78 1.472 3.754 0.005 5.230
79 1.503 3.556 0.004 5.063
80 1.505 3.548 0.004 5.057
--------------------------------------------------
tot 61.82 110.41 5.02 177.25
total amount of memory used by VASP MPI-rank0 810195. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9180. 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): 745.274
User time (sec): 743.270
System time (sec): 2.004
Elapsed time (sec): 745.546
Maximum memory used (kb): 1575396.
Average memory used (kb): N/A
Minor page faults: 167757
Major page faults: 0
Voluntary context switches: 8388