iterations/neb0_image08_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 17:12:18
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 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.858 0.542 0.439- 51 1.64 6 2.37 27 2.38 18 2.38
6 0.105 0.538 0.307- 44 1.68 9 2.36 26 2.37 5 2.37
7 0.849 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.348 0.663 0.518- 76 1.62 78 1.70 43 1.71 80 1.73 74 1.75
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.35 15 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.102 0.543 0.822- 48 1.61 16 2.38 36 2.38 20 2.40
18 0.851 0.464 0.561- 2 2.36 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.386 0.444- 25 2.35 4 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.355 0.542 0.434- 43 1.62 27 2.35 6 2.37 38 2.38
27 0.607 0.540 0.310- 52 1.68 26 2.35 30 2.37 5 2.38
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38
37 0.600 0.541 0.821- 56 1.62 36 2.38 40 2.39 16 2.39
38 0.351 0.465 0.561- 23 2.38 40 2.38 26 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.592 0.661 0.747- 77 1.60 75 1.60 56 1.65 74 1.70
43 0.362 0.595 0.516- 26 1.62 11 1.71
44 0.112 0.589 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.118 0.604 0.780- 63 1.00 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.868 0.592 0.536- 66 0.98 5 1.64
52 0.615 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.67
56 0.598 0.596 0.745- 37 1.62 42 1.65
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.012 0.594 0.150- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.091 0.625 0.705- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.947 0.622 0.527- 51 0.98
67 0.514 0.595 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.01
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.438 0.752 0.655- 79 0.99
74 0.439 0.688 0.653- 42 1.70 11 1.75
75 0.788 0.679 0.719- 42 1.60
76 0.274 0.680 0.383- 11 1.62
77 0.550 0.679 0.885- 42 1.60
78 0.142 0.665 0.577- 11 1.70
79 0.436 0.791 0.659- 73 0.99
80 0.559 0.676 0.469- 11 1.73
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)
0.849324880 0.307721570 0.062759200
0.849933330 0.385191580 0.444397600
0.099227570 0.307470650 0.192644140
0.099253210 0.383482130 0.317731530
0.858380610 0.542129440 0.438511360
0.105030680 0.538129040 0.306805560
0.848903780 0.458752480 0.066218510
0.845600380 0.229775990 0.442166050
0.099920930 0.458707780 0.193115800
0.095380460 0.229039440 0.313742150
0.347773050 0.662850920 0.517788050
0.849747860 0.308031170 0.564998310
0.849606600 0.384319180 0.938982110
0.099548960 0.309177820 0.694314330
0.100282240 0.387693330 0.812983160
0.851373680 0.537209730 0.950701720
0.101847880 0.542713350 0.822241430
0.850870570 0.464154850 0.560855610
0.845608630 0.229051870 0.942590420
0.100508560 0.466408360 0.691349200
0.095747110 0.230158730 0.814951410
0.349264730 0.307757670 0.062828130
0.349583180 0.385559200 0.443870790
0.599335930 0.307880590 0.192567550
0.600218950 0.383775180 0.318320890
0.355492350 0.541918050 0.434021810
0.607086920 0.540063600 0.309792220
0.352580750 0.458717280 0.068159360
0.345366180 0.229575150 0.441954710
0.602179230 0.459981840 0.196893210
0.595560570 0.229454560 0.313878310
0.348994420 0.308038060 0.564641660
0.350556360 0.384552540 0.939663930
0.599240370 0.308492340 0.693558480
0.599917120 0.386512640 0.812476060
0.351696210 0.536905110 0.952578260
0.600001790 0.540826510 0.821020440
0.350921760 0.465118020 0.560852940
0.345780380 0.229043910 0.942713430
0.600851340 0.464709730 0.691409240
0.595608730 0.229778430 0.814692960
0.592087620 0.661254390 0.746900420
0.361658930 0.595486890 0.515893580
0.112491220 0.589406080 0.209138390
0.334623290 0.178129990 0.540560190
0.084296000 0.177323430 0.215950310
0.364044470 0.589061140 0.046691760
0.118210100 0.603645210 0.779852960
0.334503720 0.177549580 0.041067130
0.084633110 0.179578280 0.714018830
0.868159470 0.591785980 0.535837050
0.615198880 0.591171850 0.211715980
0.834373990 0.178407030 0.540917270
0.584717240 0.177807270 0.215898040
0.861312390 0.589769160 0.044083650
0.597526150 0.596205130 0.745328650
0.834580410 0.177552430 0.040906050
0.584483730 0.178953050 0.714434130
0.012324590 0.593976270 0.149575520
0.933541920 0.175174110 0.601173130
0.183289090 0.173775030 0.155807130
0.263557720 0.593984580 0.106246020
0.091147080 0.624821530 0.704580070
0.933548680 0.173929380 0.101059460
0.184188530 0.175793070 0.654241720
0.947267750 0.622112570 0.526579960
0.514349850 0.594911180 0.152185850
0.433703590 0.174690060 0.600785770
0.683666500 0.174202080 0.155736910
0.762462300 0.594455930 0.105167650
0.433505810 0.174050650 0.101224220
0.683822740 0.175444580 0.654386040
0.438196000 0.751666160 0.655465780
0.438773860 0.688284620 0.653106270
0.787808110 0.679366870 0.719197390
0.274063990 0.679884950 0.383226030
0.549876790 0.679348610 0.884776270
0.141606250 0.664537320 0.576745370
0.435756510 0.790547710 0.659340310
0.558576190 0.675560310 0.468708050
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)
0.84932488 0.30772157 0.06275920
0.84993333 0.38519158 0.44439760
0.09922757 0.30747065 0.19264414
0.09925321 0.38348213 0.31773153
0.85838061 0.54212944 0.43851136
0.10503068 0.53812904 0.30680556
0.84890378 0.45875248 0.06621851
0.84560038 0.22977599 0.44216605
0.09992093 0.45870778 0.19311580
0.09538046 0.22903944 0.31374215
0.34777305 0.66285092 0.51778805
0.84974786 0.30803117 0.56499831
0.84960660 0.38431918 0.93898211
0.09954896 0.30917782 0.69431433
0.10028224 0.38769333 0.81298316
0.85137368 0.53720973 0.95070172
0.10184788 0.54271335 0.82224143
0.85087057 0.46415485 0.56085561
0.84560863 0.22905187 0.94259042
0.10050856 0.46640836 0.69134920
0.09574711 0.23015873 0.81495141
0.34926473 0.30775767 0.06282813
0.34958318 0.38555920 0.44387079
0.59933593 0.30788059 0.19256755
0.60021895 0.38377518 0.31832089
0.35549235 0.54191805 0.43402181
0.60708692 0.54006360 0.30979222
0.35258075 0.45871728 0.06815936
0.34536618 0.22957515 0.44195471
0.60217923 0.45998184 0.19689321
0.59556057 0.22945456 0.31387831
0.34899442 0.30803806 0.56464166
0.35055636 0.38455254 0.93966393
0.59924037 0.30849234 0.69355848
0.59991712 0.38651264 0.81247606
0.35169621 0.53690511 0.95257826
0.60000179 0.54082651 0.82102044
0.35092176 0.46511802 0.56085294
0.34578038 0.22904391 0.94271343
0.60085134 0.46470973 0.69140924
0.59560873 0.22977843 0.81469296
0.59208762 0.66125439 0.74690042
0.36165893 0.59548689 0.51589358
0.11249122 0.58940608 0.20913839
0.33462329 0.17812999 0.54056019
0.08429600 0.17732343 0.21595031
0.36404447 0.58906114 0.04669176
0.11821010 0.60364521 0.77985296
0.33450372 0.17754958 0.04106713
0.08463311 0.17957828 0.71401883
0.86815947 0.59178598 0.53583705
0.61519888 0.59117185 0.21171598
0.83437399 0.17840703 0.54091727
0.58471724 0.17780727 0.21589804
0.86131239 0.58976916 0.04408365
0.59752615 0.59620513 0.74532865
0.83458041 0.17755243 0.04090605
0.58448373 0.17895305 0.71443413
0.01232459 0.59397627 0.14957552
0.93354192 0.17517411 0.60117313
0.18328909 0.17377503 0.15580713
0.26355772 0.59398458 0.10624602
0.09114708 0.62482153 0.70458007
0.93354868 0.17392938 0.10105946
0.18418853 0.17579307 0.65424172
0.94726775 0.62211257 0.52657996
0.51434985 0.59491118 0.15218585
0.43370359 0.17469006 0.60078577
0.68366650 0.17420208 0.15573691
0.76246230 0.59445593 0.10516765
0.43350581 0.17405065 0.10122422
0.68382274 0.17544458 0.65438604
0.43819600 0.75166616 0.65546578
0.43877386 0.68828462 0.65310627
0.78780811 0.67936687 0.71919739
0.27406399 0.67988495 0.38322603
0.54987679 0.67934861 0.88477627
0.14160625 0.66453732 0.57674537
0.43575651 0.79054771 0.65934031
0.55857619 0.67556031 0.46870805
position of ions in cartesian coordinates (Angst):
6.50846149 7.79341803 0.68013777
6.51312410 9.75543899 4.81605233
0.76039079 7.78706318 2.08773463
0.76058727 9.71214512 3.44333920
6.57785645 13.73007862 4.75226162
0.80486060 13.62876369 3.32493162
6.50523456 11.61845706 0.71762721
6.47992027 5.81935268 4.79186845
0.76570408 11.61732498 2.09284613
0.73091000 5.80069867 3.40010525
2.66501966 16.78749497 5.61140372
6.51170283 7.80125902 6.12303359
6.51062034 9.73334442 10.17599326
0.76285364 7.83029930 7.52446492
0.76847283 9.81879881 8.81050988
6.52416165 13.60548106 10.30300172
0.78047049 13.74486684 8.91084416
6.52030626 11.75527856 6.07813807
6.47998349 5.80101347 10.21509746
0.77020715 11.81235141 7.49233103
0.73371968 5.82904603 8.83184032
2.67645055 7.79433230 0.68088478
2.67889087 9.76474941 4.81034316
4.59277117 7.79744540 2.08690461
4.59953784 9.71956696 3.44972625
2.72417343 13.72472492 4.70360720
4.65216778 13.67775875 3.35729883
2.70186155 11.61756558 0.73866071
2.64657557 5.81426616 4.78957810
4.61455966 11.64959208 2.13378291
4.56384020 5.81121208 3.40158085
2.67437914 7.80143352 6.11916848
2.68634844 9.73925454 10.18338232
4.59203888 7.81293870 7.51627357
4.59722488 9.78889642 8.80501431
2.69508323 13.59776620 10.32333827
4.59787372 13.69708036 8.89761197
2.68914854 11.77967200 6.07810913
2.64974963 5.80081187 10.21643055
4.60438390 11.76933156 7.49298170
4.56420926 5.81941447 8.82903943
4.53722664 16.74706093 8.09435405
2.77142855 15.08142007 5.59087286
0.86203147 14.92741626 2.26648711
2.56425173 4.51135575 5.85819132
0.64596868 4.49092865 2.34030966
2.78970918 14.91868024 0.50601074
0.90585582 15.28803932 8.45146929
2.56333546 4.49665617 0.44505517
0.64855199 4.54803543 7.73800771
6.65279283 14.98769009 5.80700543
4.71433054 14.97213651 2.29442112
6.39389132 4.51837212 5.86206109
4.48074668 4.50318248 2.33974319
6.60032298 14.93661170 0.47774598
4.57890264 15.09961036 8.07732037
6.39547314 4.49672835 0.44330950
4.47895727 4.53220073 7.74250842
0.09444457 15.04316181 1.62098880
7.15382509 4.43649454 6.51506951
1.40456263 4.40106116 1.68852238
2.01966916 15.04337227 1.15141574
0.69846919 15.82435503 7.63571741
7.15387689 4.40497026 1.09520764
1.41145512 4.45217045 7.09018762
7.25900750 15.75574737 5.70668394
3.94151434 15.06683953 1.64927762
3.32351398 4.42423540 6.51087159
5.23900476 4.41187672 1.68776139
5.84282485 15.05530977 1.13972917
3.32199837 4.40804157 1.09699319
5.24020204 4.44334452 7.09175166
3.35793977 19.03684750 7.10345308
3.36236797 17.43163394 7.07788246
6.03705233 17.20578122 7.79412911
2.10017976 17.21890222 4.15312013
4.21376083 17.20531877 9.58855048
1.08514285 16.83020507 6.25033953
3.33924571 20.02156941 7.14544237
4.28042520 17.10937552 5.07951100
--------------------------------------------------------------------------------------------------------
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 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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 2354
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2102747E+04 (-0.1160369E+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 = 23826.01333403
-Hartree energ DENC = -38000.97683799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15282442
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00493414
eigenvalues EBANDS = -532.53412964
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.74747785 eV
energy without entropy = 2102.74254371 energy(sigma->0) = 2102.74583314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2244659E+04 (-0.2154371E+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 = 23826.01333403
-Hartree energ DENC = -38000.97683799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15282442
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01568578
eigenvalues EBANDS = -2777.20361573
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.91125660 eV
energy without entropy = -141.92694238 energy(sigma->0) = -141.91648519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3241594E+03 (-0.3208649E+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 = 23826.01333403
-Hartree energ DENC = -38000.97683799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15282442
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02042617
eigenvalues EBANDS = -3101.32691111
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.07066393 eV
energy without entropy = -466.05023776 energy(sigma->0) = -466.06385521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1282268E+02 (-0.1277447E+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 = 23826.01333403
-Hartree energ DENC = -38000.97683799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15282442
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02303598
eigenvalues EBANDS = -3114.14697906
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.89334169 eV
energy without entropy = -478.87030571 energy(sigma->0) = -478.88566303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.4329621E+00 (-0.4327582E+00)
number of electron 325.9999805 magnetization
augmentation part 12.2175342 magnetization
Broyden mixing:
rms(total) = 0.42767E+01 rms(broyden)= 0.42733E+01
rms(prec ) = 0.44636E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23826.01333403
-Hartree energ DENC = -38000.97683799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15282442
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02312138
eigenvalues EBANDS = -3114.57985580
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.32630383 eV
energy without entropy = -479.30318245 energy(sigma->0) = -479.31859670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.3170382E+02 (-0.1442337E+02)
number of electron 325.9999832 magnetization
augmentation part 9.4315431 magnetization
Broyden mixing:
rms(total) = 0.27044E+01 rms(broyden)= 0.27024E+01
rms(prec ) = 0.27626E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9084
0.9084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23826.01333403
-Hartree energ DENC = -38407.44190349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47654779
PAW double counting = 19905.66013053 -19236.71907412
entropy T*S EENTRO = 0.01473807
eigenvalues EBANDS = -2696.50813280
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.62248578 eV
energy without entropy = -447.63722385 energy(sigma->0) = -447.62739847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.5389058E+00 (-0.4917199E+01)
number of electron 325.9999823 magnetization
augmentation part 9.1214048 magnetization
Broyden mixing:
rms(total) = 0.13590E+01 rms(broyden)= 0.13571E+01
rms(prec ) = 0.14277E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9983
1.2004 0.7963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23826.01333403
-Hartree energ DENC = -38458.71746387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.45821316
PAW double counting = 26872.38658078 -26203.44580501
entropy T*S EENTRO = -0.01380793
eigenvalues EBANDS = -2649.72431692
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.16139155 eV
energy without entropy = -448.14758362 energy(sigma->0) = -448.15678891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.1219730E+01 (-0.8192138E+00)
number of electron 325.9999834 magnetization
augmentation part 9.0110953 magnetization
Broyden mixing:
rms(total) = 0.99395E+00 rms(broyden)= 0.99129E+00
rms(prec ) = 0.10718E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0214
1.2829 1.2829 0.4982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23826.01333403
-Hartree energ DENC = -38466.43558106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.07626895
PAW double counting = 30833.23033900 -30163.94023666
entropy T*S EENTRO = 0.00421098
eigenvalues EBANDS = -2643.77187099
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.94166155 eV
energy without entropy = -446.94587253 energy(sigma->0) = -446.94306521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.6731126E+00 (-0.1154920E+01)
number of electron 325.9999823 magnetization
augmentation part 9.4246507 magnetization
Broyden mixing:
rms(total) = 0.55399E+00 rms(broyden)= 0.54950E+00
rms(prec ) = 0.64086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1408
2.2219 0.9626 0.9626 0.4159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23826.01333403
-Hartree energ DENC = -38482.04389027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.35596443
PAW double counting = 32879.08796532 -32209.59692451
entropy T*S EENTRO = -0.01238709
eigenvalues EBANDS = -2628.95448506
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.26854894 eV
energy without entropy = -446.25616186 energy(sigma->0) = -446.26441991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1481985E+00 (-0.8614028E-01)
number of electron 325.9999837 magnetization
augmentation part 9.0822260 magnetization
Broyden mixing:
rms(total) = 0.62938E+00 rms(broyden)= 0.62489E+00
rms(prec ) = 0.71088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0729
2.2750 1.0401 1.0401 0.6682 0.3410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23826.01333403
-Hartree energ DENC = -38512.58764406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41747571
PAW double counting = 34981.64430652 -34312.39270126
entropy T*S EENTRO = 0.01492115
eigenvalues EBANDS = -2601.11191678
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.12035049 eV
energy without entropy = -446.13527163 energy(sigma->0) = -446.12532420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.4305058E+00 (-0.3040377E+00)
number of electron 325.9999827 magnetization
augmentation part 9.2539721 magnetization
Broyden mixing:
rms(total) = 0.18005E+00 rms(broyden)= 0.17386E+00
rms(prec ) = 0.20279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0628
2.3082 1.2865 0.9333 0.9333 0.5864 0.3291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23826.01333403
-Hartree energ DENC = -38517.60318896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68258008
PAW double counting = 35009.82000730 -34340.47195955
entropy T*S EENTRO = -0.07569862
eigenvalues EBANDS = -2595.93679314
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68984465 eV
energy without entropy = -445.61414603 energy(sigma->0) = -445.66461178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2702625E-01 (-0.4273224E-01)
number of electron 325.9999831 magnetization
augmentation part 9.1679034 magnetization
Broyden mixing:
rms(total) = 0.18402E+00 rms(broyden)= 0.18307E+00
rms(prec ) = 0.20603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0541
2.2518 1.5427 0.9909 0.8417 0.8417 0.5876 0.3225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23826.01333403
-Hartree energ DENC = -38516.18180043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82114447
PAW double counting = 34963.39024483 -34293.99045987
entropy T*S EENTRO = -0.05602011
eigenvalues EBANDS = -2597.59518802
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71687090 eV
energy without entropy = -445.66085079 energy(sigma->0) = -445.69819753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1629866E-01 (-0.5664426E-01)
number of electron 325.9999826 magnetization
augmentation part 9.2889473 magnetization
Broyden mixing:
rms(total) = 0.24181E+00 rms(broyden)= 0.24004E+00
rms(prec ) = 0.27762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0735
2.1316 2.1316 0.9262 0.9262 0.8310 0.8310 0.4968 0.3136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23826.01333403
-Hartree energ DENC = -38516.57242659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78964440
PAW double counting = 34829.47108813 -34160.00906436
entropy T*S EENTRO = -0.06795111
eigenvalues EBANDS = -2597.23966827
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73316956 eV
energy without entropy = -445.66521845 energy(sigma->0) = -445.71051919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) : 0.2379182E-01 (-0.4226650E-01)
number of electron 325.9999831 magnetization
augmentation part 9.1865754 magnetization
Broyden mixing:
rms(total) = 0.11716E+00 rms(broyden)= 0.11478E+00
rms(prec ) = 0.13086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1569
2.6859 2.5967 0.9506 0.9506 0.9303 0.7704 0.7704 0.4484 0.3087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23826.01333403
-Hartree energ DENC = -38516.63504379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90204018
PAW double counting = 34784.24764778 -34114.78854635
entropy T*S EENTRO = -0.06340300
eigenvalues EBANDS = -2597.26728080
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70937774 eV
energy without entropy = -445.64597474 energy(sigma->0) = -445.68824341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.5115689E-03 (-0.3895097E-02)
number of electron 325.9999829 magnetization
augmentation part 9.2330978 magnetization
Broyden mixing:
rms(total) = 0.26565E-01 rms(broyden)= 0.25720E-01
rms(prec ) = 0.31724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1056
2.6987 2.4723 1.0843 0.9040 0.9040 0.7531 0.7531 0.7263 0.4517 0.3087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23826.01333403
-Hartree energ DENC = -38516.18051603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90725294
PAW double counting = 34649.93996156 -33980.42307928
entropy T*S EENTRO = -0.07746016
eigenvalues EBANDS = -2597.77023343
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70886617 eV
energy without entropy = -445.63140602 energy(sigma->0) = -445.68304612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1110911E-02 (-0.4616262E-03)
number of electron 325.9999829 magnetization
augmentation part 9.2269654 magnetization
Broyden mixing:
rms(total) = 0.14952E-01 rms(broyden)= 0.14848E-01
rms(prec ) = 0.17922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1087
2.8209 2.3751 1.4490 0.9645 0.9645 0.8222 0.7409 0.7409 0.5700 0.4391
0.3084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23826.01333403
-Hartree energ DENC = -38516.57571935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94569273
PAW double counting = 34661.20079988 -33991.68984864
entropy T*S EENTRO = -0.07502745
eigenvalues EBANDS = -2597.41108249
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70997709 eV
energy without entropy = -445.63494964 energy(sigma->0) = -445.68496794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1796766E-02 (-0.1447829E-03)
number of electron 325.9999829 magnetization
augmentation part 9.2285757 magnetization
Broyden mixing:
rms(total) = 0.10345E-01 rms(broyden)= 0.10265E-01
rms(prec ) = 0.13441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1385
2.9503 2.2804 1.8329 0.9281 0.9281 1.0262 0.7444 0.7444 0.7366 0.7366
0.4459 0.3085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23826.01333403
-Hartree energ DENC = -38517.09499409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98513443
PAW double counting = 34669.34742588 -33999.84739996
entropy T*S EENTRO = -0.07639853
eigenvalues EBANDS = -2596.92074981
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71177385 eV
energy without entropy = -445.63537532 energy(sigma->0) = -445.68630767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2345840E-02 (-0.5564136E-04)
number of electron 325.9999829 magnetization
augmentation part 9.2230458 magnetization
Broyden mixing:
rms(total) = 0.92613E-02 rms(broyden)= 0.91676E-02
rms(prec ) = 0.11267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2049
3.0722 2.4324 2.4324 1.0980 1.0980 0.9544 0.9544 0.7430 0.7430 0.6918
0.6918 0.4440 0.3085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23826.01333403
-Hartree energ DENC = -38516.99840608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99701615
PAW double counting = 34669.65634945 -34000.15887458
entropy T*S EENTRO = -0.07530127
eigenvalues EBANDS = -2597.03011159
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71411969 eV
energy without entropy = -445.63881842 energy(sigma->0) = -445.68901927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.2424187E-02 (-0.7231973E-04)
number of electron 325.9999829 magnetization
augmentation part 9.2299885 magnetization
Broyden mixing:
rms(total) = 0.13686E-01 rms(broyden)= 0.13595E-01
rms(prec ) = 0.16073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2237
3.3534 2.5073 2.5073 1.0927 1.0927 0.9857 0.9857 0.9513 0.7634 0.7634
0.6881 0.6881 0.4442 0.3085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23826.01333403
-Hartree energ DENC = -38516.71390424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99022417
PAW double counting = 34662.74001123 -33993.24271061
entropy T*S EENTRO = -0.07661572
eigenvalues EBANDS = -2597.30875696
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71654388 eV
energy without entropy = -445.63992816 energy(sigma->0) = -445.69100531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1403433E-02 (-0.5427147E-04)
number of electron 325.9999829 magnetization
augmentation part 9.2231059 magnetization
Broyden mixing:
rms(total) = 0.10840E-01 rms(broyden)= 0.10698E-01
rms(prec ) = 0.12392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2903
4.0225 2.4611 2.4611 1.9715 1.1059 1.1059 0.9623 0.9623 0.7513 0.7513
0.3085 0.4438 0.7303 0.6586 0.6586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23826.01333403
-Hartree energ DENC = -38516.62615067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99717912
PAW double counting = 34666.10910647 -33996.61461839
entropy T*S EENTRO = -0.07509849
eigenvalues EBANDS = -2597.40357359
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71794731 eV
energy without entropy = -445.64284882 energy(sigma->0) = -445.69291448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1240089E-02 (-0.3110064E-04)
number of electron 325.9999829 magnetization
augmentation part 9.2258777 magnetization
Broyden mixing:
rms(total) = 0.37605E-02 rms(broyden)= 0.37517E-02
rms(prec ) = 0.42938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3226
4.4399 2.8662 2.2780 2.2780 0.9825 0.9825 1.0453 1.0453 0.3085 0.7511
0.7511 0.9133 0.4439 0.7940 0.6718 0.6106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23826.01333403
-Hartree energ DENC = -38516.30518915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98739571
PAW double counting = 34661.85782022 -33992.35971186
entropy T*S EENTRO = -0.07550565
eigenvalues EBANDS = -2597.71920491
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71918740 eV
energy without entropy = -445.64368176 energy(sigma->0) = -445.69401885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.3513898E-03 (-0.1011448E-04)
number of electron 325.9999829 magnetization
augmentation part 9.2285325 magnetization
Broyden mixing:
rms(total) = 0.42386E-02 rms(broyden)= 0.41882E-02
rms(prec ) = 0.48294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4046
5.8712 2.9317 2.4435 1.8796 1.5334 1.1525 1.1525 0.9591 0.9591 0.3085
0.7359 0.7359 0.8611 0.4439 0.6560 0.6560 0.5983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23826.01333403
-Hartree energ DENC = -38516.23921061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98533350
PAW double counting = 34662.89537769 -33993.39656855
entropy T*S EENTRO = -0.07598262
eigenvalues EBANDS = -2597.78369644
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71953879 eV
energy without entropy = -445.64355617 energy(sigma->0) = -445.69421125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.2272946E-03 (-0.4178449E-05)
number of electron 325.9999829 magnetization
augmentation part 9.2272212 magnetization
Broyden mixing:
rms(total) = 0.92477E-03 rms(broyden)= 0.90752E-03
rms(prec ) = 0.10072E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4367
6.7584 2.9695 2.4198 2.0188 1.5735 1.0743 1.0743 0.9453 0.9453 1.0067
0.3085 0.7363 0.7363 0.4439 0.8355 0.6669 0.6669 0.6807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23826.01333403
-Hartree energ DENC = -38516.23557307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98893216
PAW double counting = 34665.83473689 -33996.33660252
entropy T*S EENTRO = -0.07577180
eigenvalues EBANDS = -2597.79069598
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71976608 eV
energy without entropy = -445.64399428 energy(sigma->0) = -445.69450882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.7345134E-04 (-0.9448595E-06)
number of electron 325.9999829 magnetization
augmentation part 9.2273638 magnetization
Broyden mixing:
rms(total) = 0.16356E-02 rms(broyden)= 0.16347E-02
rms(prec ) = 0.18674E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4404
6.9188 3.0165 2.3590 2.3590 1.4551 1.2108 1.2108 0.9530 0.9530 0.9972
0.9972 0.3085 0.7398 0.7398 0.4439 0.7460 0.6680 0.6680 0.6234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23826.01333403
-Hartree energ DENC = -38516.21658678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98846642
PAW double counting = 34666.25729130 -33996.75945724
entropy T*S EENTRO = -0.07584311
eigenvalues EBANDS = -2597.80891837
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71983954 eV
energy without entropy = -445.64399642 energy(sigma->0) = -445.69455850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.6655183E-04 (-0.7714937E-06)
number of electron 325.9999829 magnetization
augmentation part 9.2268114 magnetization
Broyden mixing:
rms(total) = 0.48409E-03 rms(broyden)= 0.46025E-03
rms(prec ) = 0.54595E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4925
7.3907 2.8342 2.8342 2.5128 1.9218 1.2218 1.2218 1.0194 1.0194 0.9551
0.9551 0.9679 0.3085 0.7403 0.7403 0.4439 0.8000 0.6623 0.6623 0.6383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23826.01333403
-Hartree energ DENC = -38516.17786285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98777986
PAW double counting = 34666.34723140 -33996.84945226
entropy T*S EENTRO = -0.07571393
eigenvalues EBANDS = -2597.84709654
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71990609 eV
energy without entropy = -445.64419216 energy(sigma->0) = -445.69466811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.6075078E-04 (-0.4041014E-06)
number of electron 325.9999829 magnetization
augmentation part 9.2266527 magnetization
Broyden mixing:
rms(total) = 0.86632E-03 rms(broyden)= 0.86434E-03
rms(prec ) = 0.98075E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5034
7.4642 3.1434 3.1434 2.5050 1.7098 1.7098 1.0862 1.0862 0.9538 0.9538
1.0153 1.0153 0.3085 0.7402 0.7402 0.4439 0.7873 0.7873 0.6668 0.6668
0.6441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23826.01333403
-Hartree energ DENC = -38516.14820258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98777552
PAW double counting = 34666.62223568 -33997.12447606
entropy T*S EENTRO = -0.07568721
eigenvalues EBANDS = -2597.87682043
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71996684 eV
energy without entropy = -445.64427963 energy(sigma->0) = -445.69473777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1899196E-04 (-0.1754314E-06)
number of electron 325.9999829 magnetization
augmentation part 9.2268257 magnetization
Broyden mixing:
rms(total) = 0.29093E-03 rms(broyden)= 0.28810E-03
rms(prec ) = 0.31636E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4895
7.5238 3.1575 3.1575 2.5498 1.7587 1.7587 1.0575 1.0575 1.0156 1.0156
0.9777 0.9777 0.3085 0.9035 0.9035 0.7396 0.7396 0.4439 0.7671 0.6619
0.6619 0.6329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23826.01333403
-Hartree energ DENC = -38516.13420250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98762840
PAW double counting = 34666.74263128 -33997.24469544
entropy T*S EENTRO = -0.07572801
eigenvalues EBANDS = -2597.89082780
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71998583 eV
energy without entropy = -445.64425782 energy(sigma->0) = -445.69474316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6608010E-05 (-0.9414226E-07)
number of electron 325.9999829 magnetization
augmentation part 9.2268257 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23826.01333403
-Hartree energ DENC = -38516.12810817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98774265
PAW double counting = 34666.66196826 -33997.16404282
entropy T*S EENTRO = -0.07572764
eigenvalues EBANDS = -2597.89703295
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71999244 eV
energy without entropy = -445.64426480 energy(sigma->0) = -445.69474989
--------------------------------------------------------------------------------------------------------
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)
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6 -90.0370 7 -89.7524 8 -90.2334 9 -89.7572 10 -90.2251
11 -89.9946 12 -89.8560 13 -89.8909 14 -89.8796 15 -89.9735
16 -90.1100 17 -90.1150 18 -89.8756 19 -90.2197 20 -89.9351
21 -90.2352 22 -89.8864 23 -89.9192 24 -89.8882 25 -89.8699
26 -89.9657 27 -90.0484 28 -89.7435 29 -90.2388 30 -89.7650
31 -90.2268 32 -89.8629 33 -89.8943 34 -89.8654 35 -89.9397
36 -90.0862 37 -90.2134 38 -89.8916 39 -90.2199 40 -89.9201
41 -90.2303 42 -90.1705 43 -76.0348 44 -76.7733 45 -77.0108
46 -77.0086 47 -76.7451 48 -76.3999 49 -77.0110 50 -77.0178
51 -76.4433 52 -76.7681 53 -77.0018 54 -77.0081 55 -76.7984
56 -76.6077 57 -77.0118 58 -77.0054 59 -39.9794 60 -40.3142
61 -40.3443 62 -39.8956 63 -39.7791 64 -40.3432 65 -40.3200
66 -40.1227 67 -39.9329 68 -40.3245 69 -40.3426 70 -39.9401
71 -40.3445 72 -40.3122 73 -37.4578 74 -68.2312 75 -80.3842
76 -79.5534 77 -80.3312 78 -80.0594 79 -77.7745 80 -79.3460
E-fermi : -0.9208 XC(G=0): -5.5312 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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200 3.0592 -0.00000
201 3.1365 -0.00000
202 3.1507 -0.00000
203 3.1556 -0.00000
204 3.1763 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.3302 2.00000
3 -24.2819 2.00000
4 -23.6177 2.00000
5 -22.9992 2.00000
6 -22.0054 2.00000
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10 -21.5564 2.00000
11 -21.4351 2.00000
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13 -20.9008 2.00000
14 -20.8983 2.00000
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17 -20.7185 2.00000
18 -20.6545 2.00000
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20 -20.5894 2.00000
21 -20.5235 2.00000
22 -19.9830 2.00000
23 -15.0021 2.00000
24 -11.8708 2.00000
25 -11.8564 2.00000
26 -11.2314 2.00000
27 -11.2178 2.00000
28 -10.9885 2.00000
29 -10.9770 2.00000
30 -10.8628 2.00000
31 -10.8459 2.00000
32 -10.7084 2.00000
33 -10.6760 2.00000
34 -10.5563 2.00000
35 -10.5271 2.00000
36 -10.3395 2.00000
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39 -10.2940 2.00000
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70 -6.6627 2.00000
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80 -5.8254 2.00000
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100 -4.9227 2.00000
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103 -4.7623 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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5 -23.0000 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29988.47309-35756.77292 29594.24733 97.97380 51.24184 63.30355
Hartree 34383.05773-29382.56712 33515.63989 33.06345 55.75054 52.83820
E(xc) -1328.21774 -1329.70652 -1327.51103 0.31244 -0.12243 -0.08362
Local -68629.30836 60871.85217-67331.69270 -128.77569 -113.32533 -121.31625
n-local 891.37113 906.39399 908.25168 -0.93806 0.24083 3.17419
augment -22.61467 -20.34747 -24.10760 -0.38534 0.15447 0.79066
Kinetic 4566.14420 4546.86907 4503.19130 -2.23476 5.54145 -0.01486
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.5379607 -19.7221468 -17.4244895 -0.9841563 -0.5186266 -1.3081315
in kB -4.9803386 -15.0234872 -13.2732303 -0.7496882 -0.3950675 -0.9964786
external PRESSURE = -11.0923520 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
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.852E+00 0.465E+01 -.751E-04 -.456E-04 0.557E-04
0.236E+01 -.572E+02 -.297E+01 -.230E+01 0.509E+02 0.282E+01 -.119E+00 0.659E+01 0.279E+00 0.393E-04 -.128E-02 -.677E-04
0.474E+02 -.574E+03 -.871E+02 -.537E+02 0.586E+03 0.883E+02 0.627E+01 -.125E+02 -.122E+01 0.452E-03 0.659E-03 -.155E-05
-.215E+03 -.809E+03 -.565E+02 0.258E+03 0.824E+03 0.475E+02 -.440E+02 -.151E+02 0.900E+01 -.313E-02 0.216E-02 -.220E-02
0.117E+03 -.828E+03 0.348E+03 -.132E+03 0.840E+03 -.388E+03 0.147E+02 -.126E+02 0.401E+02 0.194E-02 0.146E-02 0.347E-02
0.390E+02 -.802E+03 -.326E+03 -.492E+02 0.817E+03 0.370E+03 0.102E+02 -.155E+02 -.439E+02 -.163E-02 0.193E-02 -.473E-02
0.203E+03 -.739E+03 -.282E+02 -.231E+03 0.747E+03 0.385E+02 0.281E+02 -.812E+01 -.102E+02 0.341E-02 0.321E-02 0.188E-02
0.150E+02 -.828E+03 -.287E+02 -.159E+02 0.874E+03 0.308E+02 0.926E+00 -.458E+02 -.211E+01 0.111E-03 -.442E-02 -.267E-03
-.244E+03 -.760E+03 0.240E+03 0.275E+03 0.768E+03 -.251E+03 -.311E+02 -.819E+01 0.112E+02 -.183E-02 0.277E-02 0.639E-02
-----------------------------------------------------------------------------------------------
-.695E+02 0.648E+02 0.377E+02 0.000E+00 0.341E-12 -.171E-12 0.695E+02 -.648E+02 -.376E+02 -.596E-03 0.359E-01 0.439E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50846 7.79342 0.68014 0.004061 -0.007800 -0.008080
6.51312 9.75544 4.81605 -0.000042 -0.002181 0.007360
0.76039 7.78706 2.08773 0.006333 -0.001003 0.013726
0.76059 9.71215 3.44334 0.020542 -0.005250 0.005537
6.57786 13.73008 4.75226 0.049752 -0.015819 0.000576
0.80486 13.62876 3.32493 -0.063867 -0.019731 -0.089299
6.50523 11.61846 0.71763 0.024855 -0.004853 -0.009730
6.47992 5.81935 4.79187 -0.000338 0.007703 0.008374
0.76570 11.61732 2.09285 0.000647 0.037869 0.051001
0.73091 5.80070 3.40011 0.003075 0.003047 -0.004306
2.66502 16.78749 5.61140 0.818181 -0.602651 -0.189926
6.51170 7.80126 6.12303 0.002983 -0.002232 -0.009485
6.51062 9.73334 10.17599 0.012853 0.004317 -0.006872
0.76285 7.83030 7.52446 0.009330 0.016341 0.010589
0.76847 9.81880 8.81051 0.009041 0.018375 -0.036087
6.52416 13.60548 10.30300 -0.023539 0.017562 0.035774
0.78047 13.74487 8.91084 0.003560 -0.145098 0.053423
6.52031 11.75528 6.07814 0.005587 0.014913 0.010421
6.47998 5.80101 10.21510 0.001963 0.007616 0.003922
0.77021 11.81235 7.49233 0.010397 0.024128 -0.005111
0.73372 5.82905 8.83184 0.004433 0.014156 -0.008349
2.67645 7.79433 0.68088 -0.001002 -0.007214 -0.013564
2.67889 9.76475 4.81034 -0.005681 0.036410 0.060987
4.59277 7.79745 2.08690 -0.003398 -0.004238 0.015470
4.59954 9.71957 3.44973 -0.016782 0.009621 0.001017
2.72417 13.72472 4.70361 0.006034 0.254206 0.178802
4.65217 13.67776 3.35730 0.120348 0.007338 -0.096496
2.70186 11.61757 0.73866 -0.001064 -0.016871 -0.012161
2.64658 5.81427 4.78958 0.002330 0.026375 0.016254
4.61456 11.64959 2.13378 0.036216 0.001818 -0.014609
4.56384 5.81121 3.40158 0.000049 -0.002735 -0.000739
2.67438 7.80143 6.11917 0.002642 0.031391 -0.034854
2.68635 9.73925 10.18338 -0.008202 -0.021812 -0.000995
4.59204 7.81294 7.51627 -0.005739 -0.001205 0.006357
4.59722 9.78890 8.80501 -0.007590 0.005885 -0.014772
2.69508 13.59777 10.32334 0.037355 -0.027138 0.041035
4.59787 13.69708 8.89761 -0.004384 -0.167272 0.071074
2.68915 11.77967 6.07811 -0.014473 -0.092176 0.008717
2.64975 5.80081 10.21643 0.000626 0.009997 0.005027
4.60438 11.76933 7.49298 -0.013839 0.037416 0.007304
4.56421 5.81941 8.82904 0.000499 0.001413 -0.007910
4.53723 16.74706 8.09435 -0.159365 0.305806 -0.060678
2.77143 15.08142 5.59087 -0.197952 0.132042 0.100757
0.86203 14.92742 2.26649 0.002342 0.011234 -0.011642
2.56425 4.51136 5.85819 0.006172 0.009852 0.005785
0.64597 4.49093 2.34031 0.003298 -0.005955 -0.006079
2.78971 14.91868 0.50601 -0.005288 -0.005736 0.011466
0.90586 15.28804 8.45147 -0.080052 0.439373 -0.536299
2.56334 4.49666 0.44506 0.003423 -0.007537 0.007245
0.64855 4.54804 7.73801 0.005766 -0.003424 -0.006797
6.65279 14.98769 5.80701 0.048338 -0.061532 0.056369
4.71433 14.97214 2.29442 0.015271 -0.041571 -0.039055
6.39389 4.51837 5.86206 0.005249 -0.006384 0.005847
4.48075 4.50318 2.33974 0.002084 -0.009512 -0.008783
6.60032 14.93661 0.47775 -0.024797 0.008657 0.034692
4.57890 15.09961 8.07732 -0.057266 0.043258 -0.058879
6.39547 4.49673 0.44331 0.001961 -0.009879 0.007299
4.47896 4.53220 7.74251 0.007091 -0.006726 -0.006571
0.09444 15.04316 1.62099 -0.007440 -0.018075 0.005090
7.15383 4.43649 6.51507 -0.003449 -0.001797 -0.005123
1.40456 4.40106 1.68852 -0.001499 -0.000785 0.002328
2.01967 15.04337 1.15142 -0.006364 0.020131 0.014785
0.69847 15.82436 7.63572 0.246727 -0.277450 0.375550
7.15388 4.40497 1.09521 -0.000321 -0.001722 -0.002813
1.41146 4.45217 7.09019 -0.003618 0.002111 0.003752
7.25901 15.75575 5.70668 -0.050091 0.083379 -0.089954
3.94151 15.06684 1.64928 0.008698 0.026701 0.017814
3.32351 4.42424 6.51087 -0.002375 0.005478 -0.006360
5.23900 4.41188 1.68776 -0.000604 -0.002050 0.000742
5.84282 15.05531 1.13973 -0.003839 0.010301 -0.000870
3.32200 4.40804 1.09699 -0.000606 -0.001953 -0.001911
5.24020 4.44334 7.09175 -0.001680 -0.002968 0.003502
3.35794 19.03685 7.10345 -0.065993 0.262817 0.124966
3.36237 17.43163 7.07788 -0.007428 -0.024159 -0.077501
6.03705 17.20578 7.79413 -0.081499 0.045422 -0.054474
2.10018 17.21890 4.15312 -0.108356 0.203395 0.080082
4.21376 17.20532 9.58855 0.036752 -0.099012 0.146631
1.08514 16.83021 6.25034 -0.309619 -0.130078 0.095239
3.33925 20.02157 7.14544 0.015256 -0.084946 -0.036463
4.28043 17.10938 5.07951 -0.252681 -0.247328 -0.139095
-----------------------------------------------------------------------------------
total drift: 0.032698 -0.025419 0.098435
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7199924387 eV
energy without entropy= -445.6442648017 energy(sigma->0) = -445.69474989
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.925 0.057 1.706
2 0.723 0.930 0.061 1.714
3 0.724 0.926 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.705 0.918 0.169 1.792
6 0.713 0.919 0.153 1.785
7 0.727 0.940 0.060 1.727
8 0.707 0.915 0.148 1.769
9 0.727 0.937 0.059 1.723
10 0.706 0.916 0.149 1.771
11 0.592 0.885 0.458 1.935
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.718
14 0.725 0.922 0.057 1.704
15 0.724 0.917 0.059 1.700
16 0.717 0.913 0.153 1.782
17 0.707 0.913 0.183 1.804
18 0.727 0.919 0.055 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.910 0.054 1.690
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.923 0.060 1.707
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.704 0.925 0.184 1.813
27 0.714 0.915 0.153 1.782
28 0.727 0.941 0.059 1.727
29 0.706 0.914 0.148 1.768
30 0.727 0.935 0.059 1.721
31 0.706 0.916 0.149 1.771
32 0.725 0.924 0.057 1.706
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.716 0.914 0.154 1.784
37 0.706 0.911 0.177 1.794
38 0.727 0.915 0.055 1.696
39 0.706 0.917 0.149 1.772
40 0.725 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.629 0.953 0.484 2.065
43 1.239 2.955 0.005 4.199
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.194
48 1.240 2.953 0.008 4.201
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.945 0.010 4.198
52 1.247 2.935 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.192
56 1.237 2.973 0.005 4.216
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 0.136 0.006 0.000 0.142
63 0.136 0.006 0.000 0.142
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.130 0.007 0.000 0.137
74 1.016 2.053 0.006 3.075
75 1.474 3.749 0.006 5.229
76 1.473 3.751 0.005 5.229
77 1.474 3.749 0.006 5.229
78 1.470 3.750 0.004 5.224
79 1.471 3.741 0.006 5.218
80 1.480 3.704 0.004 5.188
--------------------------------------------------
tot 61.80 110.34 5.04 177.18
total amount of memory used by VASP MPI-rank0 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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): 760.708
User time (sec): 759.064
System time (sec): 1.644
Elapsed time (sec): 760.744
Maximum memory used (kb): 1583548.
Average memory used (kb): N/A
Minor page faults: 167262
Major page faults: 0
Voluntary context switches: 8035