iterations/neb0_image07_iter49_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 19:11:01
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 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.857 0.541 0.437- 51 1.66 6 2.36 27 2.36 18 2.38
6 0.104 0.538 0.308- 44 1.68 5 2.36 26 2.36 9 2.36
7 0.850 0.459 0.066- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 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 28 2.36 6 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 0.341 0.661 0.517- 76 1.61 43 1.66 78 1.67 74 1.76 80 1.87
12 0.849 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 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.850 0.537 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.102 0.543 0.825- 48 1.65 36 2.35 16 2.35 20 2.40
18 0.851 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.467 0.692- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 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 0.349 0.386 0.444- 4 2.36 25 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.357 0.541 0.433- 43 1.65 27 2.34 6 2.36 38 2.39
27 0.608 0.539 0.309- 52 1.68 26 2.34 5 2.36 30 2.36
28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.36
29 0.345 0.230 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.602 0.460 0.195- 25 2.34 7 2.36 28 2.36 27 2.36
31 0.595 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 0.350 0.384 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 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.350 0.537 0.952- 47 1.68 28 2.34 17 2.35 37 2.35
37 0.598 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.350 0.465 0.562- 40 2.38 23 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.465 0.692- 38 2.38 35 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.598 0.660 0.745- 77 1.59 75 1.60 56 1.63 74 1.73
43 0.367 0.596 0.516- 26 1.65 11 1.66
44 0.112 0.590 0.210- 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 1.68
48 0.136 0.603 0.773- 63 0.97 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.863 0.592 0.534- 66 0.98 5 1.66
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 1.68
56 0.598 0.595 0.745- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.065 0.622 0.714- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.942 0.622 0.521- 51 0.98
67 0.514 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.436 0.753 0.657- 79 0.97
74 0.449 0.688 0.646- 42 1.73 11 1.76
75 0.792 0.679 0.718- 42 1.60
76 0.295 0.679 0.379- 11 1.61
77 0.548 0.680 0.879- 42 1.59
78 0.138 0.667 0.570- 11 1.67
79 0.433 0.791 0.662- 73 0.97
80 0.564 0.689 0.491- 11 1.87
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)
0.849087300 0.307557910 0.062989660
0.849768770 0.385199990 0.444591190
0.099082510 0.307356030 0.192707350
0.099237040 0.383481300 0.317693160
0.857256640 0.541348570 0.437152410
0.104434100 0.538170080 0.307909290
0.849916560 0.458782680 0.065885930
0.845378220 0.229670030 0.442098340
0.100252670 0.458838900 0.193481970
0.095229770 0.228924160 0.313912070
0.341082230 0.661000700 0.517489170
0.849442890 0.307940840 0.564963020
0.849656570 0.384141870 0.939091400
0.099404970 0.308948910 0.694060920
0.100167130 0.387462260 0.812652160
0.850124470 0.537359480 0.949193810
0.101886690 0.542551060 0.825178710
0.851020030 0.464003620 0.562097930
0.845391570 0.228930860 0.942566350
0.100198190 0.466529240 0.692301280
0.095582700 0.229978760 0.815017960
0.349054220 0.307586970 0.062974950
0.349238790 0.385936100 0.444488330
0.599042970 0.307662030 0.192639990
0.599805860 0.383733050 0.318181640
0.356525210 0.541378190 0.432549040
0.607555590 0.539234920 0.309134930
0.351777540 0.458555810 0.067803820
0.345291180 0.229565030 0.441888290
0.602086990 0.459587290 0.195323900
0.595391710 0.229244540 0.314001940
0.348924850 0.308148110 0.564524490
0.350150520 0.384309230 0.939730080
0.598999230 0.308301930 0.693528740
0.599601020 0.386302710 0.812482440
0.349734240 0.536601650 0.951789400
0.598246110 0.539579780 0.824396120
0.350183850 0.465232840 0.562136800
0.345572200 0.228911320 0.942687920
0.600399560 0.464584670 0.691529810
0.595397710 0.229610770 0.814778230
0.598121880 0.659629760 0.744925550
0.366820650 0.595733250 0.515569150
0.111700530 0.589621350 0.210296470
0.334529820 0.178139520 0.540686690
0.084191150 0.177189680 0.216020460
0.364388580 0.588839490 0.046723980
0.135901450 0.602738560 0.773103870
0.334326770 0.177348040 0.041007430
0.084502540 0.179293940 0.714206180
0.862521950 0.592188860 0.533655240
0.614766180 0.590948340 0.212256380
0.834260220 0.178302100 0.541003670
0.584528540 0.177584760 0.215913290
0.861295110 0.589757870 0.044216700
0.597766920 0.595265580 0.745252130
0.834442250 0.177365930 0.040867020
0.584414800 0.178729630 0.714543020
0.011889970 0.593435690 0.150043500
0.933424480 0.175131420 0.601278550
0.183131720 0.173729960 0.155795810
0.263649270 0.593876880 0.105650960
0.065043390 0.622082190 0.713638270
0.933364820 0.173856380 0.101094330
0.183965830 0.175658550 0.654309560
0.942485060 0.621909770 0.521379150
0.513808450 0.594256630 0.152548440
0.433622670 0.174728340 0.600916790
0.683471470 0.174086300 0.155703740
0.762040400 0.594262350 0.104804730
0.433285080 0.173938380 0.101231040
0.683707610 0.175345560 0.654415710
0.435647000 0.752671880 0.657032190
0.448532250 0.687976440 0.645917140
0.792415390 0.679012690 0.717729670
0.295495600 0.679358410 0.379047010
0.547754040 0.680270490 0.879073560
0.137576380 0.667404500 0.569692470
0.432916830 0.791094660 0.662174880
0.563755270 0.689425950 0.490921600
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)
0.84908730 0.30755791 0.06298966
0.84976877 0.38519999 0.44459119
0.09908251 0.30735603 0.19270735
0.09923704 0.38348130 0.31769316
0.85725664 0.54134857 0.43715241
0.10443410 0.53817008 0.30790929
0.84991656 0.45878268 0.06588593
0.84537822 0.22967003 0.44209834
0.10025267 0.45883890 0.19348197
0.09522977 0.22892416 0.31391207
0.34108223 0.66100070 0.51748917
0.84944289 0.30794084 0.56496302
0.84965657 0.38414187 0.93909140
0.09940497 0.30894891 0.69406092
0.10016713 0.38746226 0.81265216
0.85012447 0.53735948 0.94919381
0.10188669 0.54255106 0.82517871
0.85102003 0.46400362 0.56209793
0.84539157 0.22893086 0.94256635
0.10019819 0.46652924 0.69230128
0.09558270 0.22997876 0.81501796
0.34905422 0.30758697 0.06297495
0.34923879 0.38593610 0.44448833
0.59904297 0.30766203 0.19263999
0.59980586 0.38373305 0.31818164
0.35652521 0.54137819 0.43254904
0.60755559 0.53923492 0.30913493
0.35177754 0.45855581 0.06780382
0.34529118 0.22956503 0.44188829
0.60208699 0.45958729 0.19532390
0.59539171 0.22924454 0.31400194
0.34892485 0.30814811 0.56452449
0.35015052 0.38430923 0.93973008
0.59899923 0.30830193 0.69352874
0.59960102 0.38630271 0.81248244
0.34973424 0.53660165 0.95178940
0.59824611 0.53957978 0.82439612
0.35018385 0.46523284 0.56213680
0.34557220 0.22891132 0.94268792
0.60039956 0.46458467 0.69152981
0.59539771 0.22961077 0.81477823
0.59812188 0.65962976 0.74492555
0.36682065 0.59573325 0.51556915
0.11170053 0.58962135 0.21029647
0.33452982 0.17813952 0.54068669
0.08419115 0.17718968 0.21602046
0.36438858 0.58883949 0.04672398
0.13590145 0.60273856 0.77310387
0.33432677 0.17734804 0.04100743
0.08450254 0.17929394 0.71420618
0.86252195 0.59218886 0.53365524
0.61476618 0.59094834 0.21225638
0.83426022 0.17830210 0.54100367
0.58452854 0.17758476 0.21591329
0.86129511 0.58975787 0.04421670
0.59776692 0.59526558 0.74525213
0.83444225 0.17736593 0.04086702
0.58441480 0.17872963 0.71454302
0.01188997 0.59343569 0.15004350
0.93342448 0.17513142 0.60127855
0.18313172 0.17372996 0.15579581
0.26364927 0.59387688 0.10565096
0.06504339 0.62208219 0.71363827
0.93336482 0.17385638 0.10109433
0.18396583 0.17565855 0.65430956
0.94248506 0.62190977 0.52137915
0.51380845 0.59425663 0.15254844
0.43362267 0.17472834 0.60091679
0.68347147 0.17408630 0.15570374
0.76204040 0.59426235 0.10480473
0.43328508 0.17393838 0.10123104
0.68370761 0.17534556 0.65441571
0.43564700 0.75267188 0.65703219
0.44853225 0.68797644 0.64591714
0.79241539 0.67901269 0.71772967
0.29549560 0.67935841 0.37904701
0.54775404 0.68027049 0.87907356
0.13757638 0.66740450 0.56969247
0.43291683 0.79109466 0.66217488
0.56375527 0.68942595 0.49092160
position of ions in cartesian coordinates (Angst):
6.50664089 7.78927314 0.68263532
6.51186306 9.75565199 4.81815032
0.75927918 7.78416029 2.08841966
0.76046336 9.71212410 3.44292338
6.56924336 13.71030215 4.73753433
0.80028895 13.62980308 3.33689303
6.51299559 11.61922191 0.71402295
6.47821784 5.81666911 4.79113466
0.76824624 11.62064575 2.09681441
0.72975525 5.79777906 3.40194672
2.61374724 16.74063593 5.60816468
6.50936581 7.79897130 6.12265114
6.51100326 9.72885383 10.17717767
0.76175023 7.82450188 7.52171865
0.76759073 9.81294669 8.80692275
6.51458883 13.60927366 10.28666011
0.78076789 13.74075666 8.94267623
6.52145159 11.75144848 6.09160141
6.47832014 5.79794875 10.21483660
0.76782875 11.81541284 7.50264897
0.73245979 5.82448807 8.83256154
2.67483739 7.79000912 0.68247591
2.67625177 9.77429486 4.81703560
4.59052618 7.79191010 2.08768966
4.59637229 9.71849997 3.44821716
2.73208834 13.71105232 4.68764641
4.65575924 13.65677143 3.35017561
2.69570647 11.61347616 0.73480763
2.64600084 5.81400986 4.78885829
4.61385281 11.63959962 2.11677589
4.56254621 5.80589307 3.40292066
2.67384602 7.80422066 6.11789867
2.68323845 9.73309242 10.18409921
4.59019100 7.80811634 7.51595127
4.59480258 9.78357969 8.80508345
2.68004845 13.59008071 10.31478919
4.58441977 13.66550542 8.93419510
2.68349386 11.78257995 6.09202266
2.64815433 5.79745387 10.21615409
4.60092187 11.76616427 7.49428835
4.56259219 5.81516828 8.82996352
4.58346778 16.70591523 8.07295187
2.81098332 15.08765944 5.58735693
0.85597233 14.93286823 2.27903752
2.56353546 4.51159711 5.85956224
0.64516520 4.48754127 2.34106989
2.79234613 14.91306669 0.50635992
1.04142640 15.26507732 8.37832765
2.56197947 4.49155193 0.44440818
0.64755141 4.54083418 7.74003807
6.60959196 14.99789351 5.78336059
4.71101471 14.96647585 2.30027758
6.39301949 4.51571465 5.86299743
4.47930065 4.49754715 2.33990846
6.60019056 14.93632577 0.47918787
4.58074768 15.07581513 8.07649110
6.39441441 4.49200502 0.44288652
4.47842905 4.52654236 7.74368849
0.09111403 15.02947097 1.62606042
7.15292513 4.43541337 6.51621198
1.40335668 4.39991971 1.68839970
2.02037072 15.04064464 1.14496692
0.49843400 15.75497796 7.73388348
7.15246795 4.40312145 1.09558554
1.40974855 4.44876357 7.09092282
7.22235726 15.75061122 5.65032141
3.93736553 15.05026226 1.65320711
3.32289388 4.42520488 6.51229149
5.23751022 4.40894445 1.68740191
5.83959179 15.05040713 1.13579611
3.32030690 4.40519820 1.09706710
5.23931979 4.44083672 7.09207320
3.33840653 19.06231857 7.12042867
3.43714748 17.42382891 6.99997198
6.07235838 17.19681119 7.77822304
2.26441233 17.20556696 4.10783100
4.19749398 17.22866648 9.52674873
1.05426156 16.90281985 6.17390542
3.31748496 20.03542158 7.17616134
4.32011301 17.46053949 5.32024502
--------------------------------------------------------------------------------------------------------
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 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. 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 2356
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2101369E+04 (-0.1160232E+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 = 23575.37562084
-Hartree energ DENC = -37752.93277881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08455326
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01542864
eigenvalues EBANDS = -531.26115961
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.36901720 eV
energy without entropy = 2101.35358856 energy(sigma->0) = 2101.36387432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2239129E+04 (-0.2146483E+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 = 23575.37562084
-Hartree energ DENC = -37752.93277881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08455326
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01644659
eigenvalues EBANDS = -2770.39121549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.76002073 eV
energy without entropy = -137.77646732 energy(sigma->0) = -137.76550292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3265178E+03 (-0.3215715E+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 = 23575.37562084
-Hartree energ DENC = -37752.93277881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08455326
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03090923
eigenvalues EBANDS = -3096.86162058
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.27778164 eV
energy without entropy = -464.24687241 energy(sigma->0) = -464.26747856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1278608E+02 (-0.1273690E+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 = 23575.37562084
-Hartree energ DENC = -37752.93277881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08455326
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03075575
eigenvalues EBANDS = -3109.64785556
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.06386314 eV
energy without entropy = -477.03310739 energy(sigma->0) = -477.05361122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4943550E+00 (-0.4941022E+00)
number of electron 325.9999877 magnetization
augmentation part 12.2289769 magnetization
Broyden mixing:
rms(total) = 0.42805E+01 rms(broyden)= 0.42771E+01
rms(prec ) = 0.44762E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23575.37562084
-Hartree energ DENC = -37752.93277881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08455326
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03079772
eigenvalues EBANDS = -3110.14216856
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.55821810 eV
energy without entropy = -477.52742038 energy(sigma->0) = -477.54795220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2885130E+02 (-0.1482007E+02)
number of electron 325.9999862 magnetization
augmentation part 9.3579298 magnetization
Broyden mixing:
rms(total) = 0.27114E+01 rms(broyden)= 0.27091E+01
rms(prec ) = 0.27676E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8964
0.8964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23575.37562084
-Hartree energ DENC = -38161.34039161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54540200
PAW double counting = 19880.13526875 -19211.24169244
entropy T*S EENTRO = 0.02807410
eigenvalues EBANDS = -2693.09107723
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.70692139 eV
energy without entropy = -448.73499548 energy(sigma->0) = -448.71627942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2847093E+01 (-0.2616812E+01)
number of electron 325.9999870 magnetization
augmentation part 8.8326505 magnetization
Broyden mixing:
rms(total) = 0.12750E+01 rms(broyden)= 0.12746E+01
rms(prec ) = 0.13062E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0990
1.0990 1.0990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23575.37562084
-Hartree energ DENC = -38202.97662378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.27248067
PAW double counting = 26736.13436943 -26067.08421255
entropy T*S EENTRO = -0.02066832
eigenvalues EBANDS = -2652.44266864
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.85982815 eV
energy without entropy = -445.83915983 energy(sigma->0) = -445.85293871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.4900297E+00 (-0.1183768E+01)
number of electron 325.9999900 magnetization
augmentation part 9.4714516 magnetization
Broyden mixing:
rms(total) = 0.99201E+00 rms(broyden)= 0.98789E+00
rms(prec ) = 0.11050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0347
1.5684 0.7679 0.7679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23575.37562084
-Hartree energ DENC = -38207.74234025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.72561720
PAW double counting = 30627.20722206 -29957.35496849
entropy T*S EENTRO = -0.02377697
eigenvalues EBANDS = -2650.41910642
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.34985782 eV
energy without entropy = -446.32608085 energy(sigma->0) = -446.34193216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) :-0.4598624E-01 (-0.5706029E+00)
number of electron 325.9999864 magnetization
augmentation part 9.0994456 magnetization
Broyden mixing:
rms(total) = 0.63976E+00 rms(broyden)= 0.63389E+00
rms(prec ) = 0.69276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0857
2.1543 0.8862 0.8862 0.4160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23575.37562084
-Hartree energ DENC = -38236.22613473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.65167331
PAW double counting = 32482.78164059 -31813.39633583
entropy T*S EENTRO = 0.00347486
eigenvalues EBANDS = -2624.46765732
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.39584407 eV
energy without entropy = -446.39931893 energy(sigma->0) = -446.39700235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.3634945E+00 (-0.1481503E+00)
number of electron 325.9999861 magnetization
augmentation part 9.0126130 magnetization
Broyden mixing:
rms(total) = 0.54092E+00 rms(broyden)= 0.54042E+00
rms(prec ) = 0.59957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0580
2.2677 0.9810 0.9810 0.5303 0.5303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23575.37562084
-Hartree energ DENC = -38264.29866787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12237306
PAW double counting = 34476.37442220 -33807.16226072
entropy T*S EENTRO = 0.00332036
eigenvalues EBANDS = -2598.32903169
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.03234961 eV
energy without entropy = -446.03566997 energy(sigma->0) = -446.03345639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) : 0.4315045E+00 (-0.3633885E-01)
number of electron 325.9999865 magnetization
augmentation part 9.0522443 magnetization
Broyden mixing:
rms(total) = 0.42285E+00 rms(broyden)= 0.42277E+00
rms(prec ) = 0.48168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0702
2.3567 1.1383 1.1383 0.6729 0.6729 0.4420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23575.37562084
-Hartree energ DENC = -38265.65990175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26508107
PAW double counting = 34594.21303192 -33924.75811364
entropy T*S EENTRO = 0.01987039
eigenvalues EBANDS = -2596.93830816
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60084512 eV
energy without entropy = -445.62071551 energy(sigma->0) = -445.60746859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) : 0.2616866E+00 (-0.2085078E+00)
number of electron 325.9999881 magnetization
augmentation part 9.2605223 magnetization
Broyden mixing:
rms(total) = 0.20372E+00 rms(broyden)= 0.19838E+00
rms(prec ) = 0.22388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0727
2.5280 1.2246 1.0242 1.0242 0.6394 0.6394 0.4291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23575.37562084
-Hartree energ DENC = -38267.69171894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28912609
PAW double counting = 34508.74475695 -33839.09823270
entropy T*S EENTRO = -0.06487214
eigenvalues EBANDS = -2594.77571286
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33915855 eV
energy without entropy = -445.27428641 energy(sigma->0) = -445.31753450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1886129E-01 (-0.1503313E-01)
number of electron 325.9999871 magnetization
augmentation part 9.1689099 magnetization
Broyden mixing:
rms(total) = 0.11032E+00 rms(broyden)= 0.10877E+00
rms(prec ) = 0.12476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9705
2.5386 1.2832 1.0002 1.0002 0.6425 0.6425 0.4436 0.2130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23575.37562084
-Hartree energ DENC = -38271.03643168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66361089
PAW double counting = 34681.83479599 -34012.23912307
entropy T*S EENTRO = -0.01880366
eigenvalues EBANDS = -2591.81956337
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35801984 eV
energy without entropy = -445.33921618 energy(sigma->0) = -445.35175196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.8606421E-02 (-0.2109986E-02)
number of electron 325.9999872 magnetization
augmentation part 9.1674725 magnetization
Broyden mixing:
rms(total) = 0.78138E-01 rms(broyden)= 0.78137E-01
rms(prec ) = 0.89192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0453
2.5125 1.8647 0.9802 0.9802 0.7085 0.7085 0.6213 0.6213 0.4110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23575.37562084
-Hartree energ DENC = -38271.44422355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67700399
PAW double counting = 34682.41074450 -34012.80872837
entropy T*S EENTRO = -0.01960616
eigenvalues EBANDS = -2591.42209888
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34941342 eV
energy without entropy = -445.32980726 energy(sigma->0) = -445.34287804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.2697829E-02 (-0.7587547E-03)
number of electron 325.9999875 magnetization
augmentation part 9.1918408 magnetization
Broyden mixing:
rms(total) = 0.26709E-01 rms(broyden)= 0.25895E-01
rms(prec ) = 0.28345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1115
2.6628 2.3074 1.0312 1.0312 0.9087 0.9087 0.6140 0.6140 0.6312 0.4055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23575.37562084
-Hartree energ DENC = -38271.87026470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68412050
PAW double counting = 34594.52611996 -33924.88221290
entropy T*S EENTRO = -0.03413782
eigenvalues EBANDS = -2591.02783567
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34671559 eV
energy without entropy = -445.31257778 energy(sigma->0) = -445.33533632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3749712E-02 (-0.3585641E-03)
number of electron 325.9999874 magnetization
augmentation part 9.1878372 magnetization
Broyden mixing:
rms(total) = 0.17100E-01 rms(broyden)= 0.17096E-01
rms(prec ) = 0.19767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0697
2.6859 2.3610 1.0797 1.0797 0.9203 0.9203 0.6161 0.6161 0.4099 0.5386
0.5386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23575.37562084
-Hartree energ DENC = -38272.91006759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75688332
PAW double counting = 34592.48762358 -33922.84343714
entropy T*S EENTRO = -0.03180227
eigenvalues EBANDS = -2590.06716026
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35046531 eV
energy without entropy = -445.31866304 energy(sigma->0) = -445.33986455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1740289E-02 (-0.1510911E-03)
number of electron 325.9999874 magnetization
augmentation part 9.1827624 magnetization
Broyden mixing:
rms(total) = 0.25647E-01 rms(broyden)= 0.25612E-01
rms(prec ) = 0.30075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1440
2.9675 2.4462 1.1172 1.1172 1.1730 1.0558 0.7630 0.7630 0.6132 0.6132
0.6915 0.4066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23575.37562084
-Hartree energ DENC = -38273.38161124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78436268
PAW double counting = 34598.40418730 -33928.76776624
entropy T*S EENTRO = -0.02863248
eigenvalues EBANDS = -2589.62024066
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35220559 eV
energy without entropy = -445.32357312 energy(sigma->0) = -445.34266144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.2183192E-02 (-0.1242136E-03)
number of electron 325.9999876 magnetization
augmentation part 9.2011545 magnetization
Broyden mixing:
rms(total) = 0.30770E-01 rms(broyden)= 0.30382E-01
rms(prec ) = 0.34585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1289
2.9437 2.4106 1.3802 1.3802 1.0970 1.0970 0.7776 0.7776 0.6073 0.6073
0.4063 0.5955 0.5955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23575.37562084
-Hartree energ DENC = -38273.91138831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80358124
PAW double counting = 34596.43056030 -33926.79486342
entropy T*S EENTRO = -0.04014461
eigenvalues EBANDS = -2589.09962904
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35438879 eV
energy without entropy = -445.31424418 energy(sigma->0) = -445.34100725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.7425874E-03 (-0.6001345E-04)
number of electron 325.9999875 magnetization
augmentation part 9.1940361 magnetization
Broyden mixing:
rms(total) = 0.10758E-01 rms(broyden)= 0.10715E-01
rms(prec ) = 0.12404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
2.8782 2.3495 1.7625 1.7625 1.0888 1.0888 0.6021 0.6021 0.7050 0.7050
0.8200 0.8200 0.7499 0.4064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23575.37562084
-Hartree energ DENC = -38274.25096553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82602163
PAW double counting = 34614.24533255 -33944.62278457
entropy T*S EENTRO = -0.03589894
eigenvalues EBANDS = -2588.77433157
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35513137 eV
energy without entropy = -445.31923244 energy(sigma->0) = -445.34316506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1506939E-02 (-0.4739359E-04)
number of electron 325.9999875 magnetization
augmentation part 9.1905031 magnetization
Broyden mixing:
rms(total) = 0.28733E-02 rms(broyden)= 0.27105E-02
rms(prec ) = 0.36617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2150
3.1106 2.4951 2.4951 1.3075 1.3075 1.0841 1.0841 0.6032 0.6032 0.4064
0.7324 0.7324 0.8566 0.7034 0.7034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23575.37562084
-Hartree energ DENC = -38274.28152269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82897742
PAW double counting = 34620.57660349 -33950.96054304
entropy T*S EENTRO = -0.03414746
eigenvalues EBANDS = -2588.74350108
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35663831 eV
energy without entropy = -445.32249085 energy(sigma->0) = -445.34525583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1253616E-02 (-0.3081870E-04)
number of electron 325.9999874 magnetization
augmentation part 9.1882090 magnetization
Broyden mixing:
rms(total) = 0.90616E-02 rms(broyden)= 0.90158E-02
rms(prec ) = 0.10002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2445
3.7615 2.5197 2.5197 1.3631 1.0540 1.0540 1.0934 1.0934 0.9688 0.6033
0.6033 0.7188 0.7188 0.4064 0.7167 0.7167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23575.37562084
-Hartree energ DENC = -38274.29995327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83767482
PAW double counting = 34626.90833395 -33957.29544892
entropy T*S EENTRO = -0.03245412
eigenvalues EBANDS = -2588.73353945
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35789193 eV
energy without entropy = -445.32543781 energy(sigma->0) = -445.34707389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.5149302E-03 (-0.1350548E-04)
number of electron 325.9999875 magnetization
augmentation part 9.1901739 magnetization
Broyden mixing:
rms(total) = 0.34401E-02 rms(broyden)= 0.33874E-02
rms(prec ) = 0.37053E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3234
4.3943 2.9695 2.4476 1.4635 1.4635 1.1169 1.1169 1.0750 1.0750 0.6036
0.6036 0.4064 0.7329 0.7329 0.7520 0.7520 0.7914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23575.37562084
-Hartree energ DENC = -38274.36814039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84292273
PAW double counting = 34629.64200667 -33960.03008898
entropy T*S EENTRO = -0.03425963
eigenvalues EBANDS = -2588.66834230
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35840686 eV
energy without entropy = -445.32414723 energy(sigma->0) = -445.34698698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.5732359E-03 (-0.1536350E-04)
number of electron 325.9999875 magnetization
augmentation part 9.1887929 magnetization
Broyden mixing:
rms(total) = 0.48589E-02 rms(broyden)= 0.48479E-02
rms(prec ) = 0.52241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3711
5.2855 3.0906 2.3425 2.1485 1.5000 1.0205 1.0205 1.0623 1.0623 0.6034
0.6034 0.4064 0.7232 0.7232 0.8141 0.8141 0.7293 0.7293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23575.37562084
-Hartree energ DENC = -38274.20288915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84209074
PAW double counting = 34630.41355461 -33960.80008174
entropy T*S EENTRO = -0.03320574
eigenvalues EBANDS = -2588.83594387
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35898010 eV
energy without entropy = -445.32577436 energy(sigma->0) = -445.34791152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1365667E-03 (-0.5294219E-05)
number of electron 325.9999875 magnetization
augmentation part 9.1906207 magnetization
Broyden mixing:
rms(total) = 0.18727E-02 rms(broyden)= 0.18414E-02
rms(prec ) = 0.20208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3493
5.4298 2.9871 2.4551 1.9173 1.6693 1.0601 1.0601 1.0575 1.0575 0.6035
0.6035 0.4064 0.7447 0.7447 0.8070 0.7802 0.7802 0.7360 0.7360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23575.37562084
-Hartree energ DENC = -38274.01981327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83450991
PAW double counting = 34625.23254987 -33955.61608450
entropy T*S EENTRO = -0.03414055
eigenvalues EBANDS = -2589.01363318
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35911666 eV
energy without entropy = -445.32497611 energy(sigma->0) = -445.34773648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2417759E-04 (-0.3298853E-05)
number of electron 325.9999875 magnetization
augmentation part 9.1899748 magnetization
Broyden mixing:
rms(total) = 0.20768E-02 rms(broyden)= 0.20683E-02
rms(prec ) = 0.22271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3372
5.6205 2.8056 2.3962 1.8935 1.8935 0.9300 0.9300 0.9248 0.9248 1.0500
1.0500 0.6035 0.6035 0.4064 0.9034 0.9034 0.7237 0.7237 0.7287 0.7287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23575.37562084
-Hartree energ DENC = -38273.99363089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83485061
PAW double counting = 34624.80182907 -33955.18569844
entropy T*S EENTRO = -0.03356369
eigenvalues EBANDS = -2589.04042256
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35914084 eV
energy without entropy = -445.32557715 energy(sigma->0) = -445.34795294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1625907E-04 (-0.4321097E-06)
number of electron 325.9999875 magnetization
augmentation part 9.1904277 magnetization
Broyden mixing:
rms(total) = 0.90547E-03 rms(broyden)= 0.89934E-03
rms(prec ) = 0.94477E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4492
6.7159 2.7672 2.7672 2.5458 2.0871 1.0242 1.0242 1.0505 1.0505 1.1184
1.0167 1.0167 0.6035 0.6035 0.4064 0.7297 0.7297 0.8742 0.8059 0.7479
0.7479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23575.37562084
-Hartree energ DENC = -38273.96843818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83422453
PAW double counting = 34624.20454516 -33954.58790669
entropy T*S EENTRO = -0.03389130
eigenvalues EBANDS = -2589.06518567
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35915710 eV
energy without entropy = -445.32526580 energy(sigma->0) = -445.34786000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.6728469E-04 (-0.1419664E-05)
number of electron 325.9999875 magnetization
augmentation part 9.1906297 magnetization
Broyden mixing:
rms(total) = 0.48465E-03 rms(broyden)= 0.48409E-03
rms(prec ) = 0.51221E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4467
7.0432 2.7649 2.7649 2.6963 2.1695 0.9782 0.9782 1.2243 1.2243 1.0425
1.0425 0.6035 0.6035 0.4064 0.9059 0.9059 0.7275 0.7275 0.7530 0.7530
0.7557 0.7557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23575.37562084
-Hartree energ DENC = -38273.83879826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83198428
PAW double counting = 34622.54430394 -33952.92632075
entropy T*S EENTRO = -0.03386880
eigenvalues EBANDS = -2589.19401984
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35922438 eV
energy without entropy = -445.32535559 energy(sigma->0) = -445.34793479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6215050E-05 (-0.2176778E-06)
number of electron 325.9999875 magnetization
augmentation part 9.1906297 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23575.37562084
-Hartree energ DENC = -38273.82047392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83182382
PAW double counting = 34622.22524831 -33952.60762206
entropy T*S EENTRO = -0.03387049
eigenvalues EBANDS = -2589.21183131
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35923060 eV
energy without entropy = -445.32536011 energy(sigma->0) = -445.34794044
--------------------------------------------------------------------------------------------------------
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 -89.8461 7 -89.5633 8 -90.0550 9 -89.5720 10 -90.0482
11 -90.6549 12 -89.6781 13 -89.7180 14 -89.6964 15 -89.7894
16 -89.8077 17 -89.8201 18 -89.6926 19 -90.0435 20 -89.7288
21 -90.0566 22 -89.7068 23 -89.7622 24 -89.7126 25 -89.7076
26 -89.9146 27 -89.8323 28 -89.5392 29 -90.0627 30 -89.5667
31 -90.0480 32 -89.6903 33 -89.7181 34 -89.6872 35 -89.7672
36 -89.7686 37 -89.9736 38 -89.7242 39 -90.0419 40 -89.7317
41 -90.0533 42 -90.6453 43 -76.3857 44 -76.6181 45 -76.8455
46 -76.8423 47 -76.5679 48 -76.3658 49 -76.8419 50 -76.8471
51 -76.4398 52 -76.6255 53 -76.8345 54 -76.8411 55 -76.6218
56 -76.6475 57 -76.8437 58 -76.8376 59 -39.8196 60 -40.1481
61 -40.1781 62 -39.7737 63 -40.1987 64 -40.1778 65 -40.1531
66 -40.2750 67 -39.7798 68 -40.1586 69 -40.1765 70 -39.8019
71 -40.1773 72 -40.1456 73 -38.0659 74 -69.3644 75 -80.8616
76 -80.1635 77 -80.7121 78 -80.4860 79 -78.1370 80 -80.4093
E-fermi : -0.7396 XC(G=0): -5.5292 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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200 3.2420 -0.00000
201 3.3022 -0.00000
202 3.3186 -0.00000
203 3.3346 -0.00000
204 3.3533 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.8494 2.00000
3 -24.7125 2.00000
4 -24.2216 2.00000
5 -23.7953 2.00000
6 -22.4293 2.00000
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11 -21.2639 2.00000
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14 -20.7310 2.00000
15 -20.7288 2.00000
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18 -20.6871 2.00000
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20 -20.4440 2.00000
21 -20.4340 2.00000
22 -20.3675 2.00000
23 -15.7143 2.00000
24 -11.6944 2.00000
25 -11.6828 2.00000
26 -11.0787 2.00000
27 -11.0546 2.00000
28 -10.8578 2.00000
29 -10.8028 2.00000
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31 -10.6721 2.00000
32 -10.6290 2.00000
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36 -10.2287 2.00000
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39 -10.1199 2.00000
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70 -6.7112 2.00000
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100 -4.8621 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 4 : 0.5000 0.0000 0.5000
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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
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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 29701.63690-35394.30071 29267.97354 117.98863 30.85184 81.50440
Hartree 34104.27176-29043.31679 33212.69765 46.76977 37.72739 63.59557
E(xc) -1328.14684 -1329.57520 -1327.39266 0.31275 -0.05891 -0.00928
Local -68064.73648 60168.75909-66701.90360 -163.22695 -74.54439 -149.63490
n-local 894.85805 905.53107 909.51904 -0.71224 -0.26456 1.56605
augment -23.14916 -20.06464 -24.48098 -0.37930 0.20777 1.05717
Kinetic 4566.66095 4547.78351 4501.38349 -2.42378 5.32551 0.53286
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.0481685 -20.6270114 -17.6468616 -1.6711251 -0.7553431 -1.3881421
in kB -3.0837215 -15.7127743 -13.4426238 -1.2729916 -0.5753881 -1.0574273
external PRESSURE = -10.7463732 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
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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 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.352E+02 -.527E+01 0.829E+00 0.466E+01 -.128E-03 0.298E-03 0.932E-04
0.554E+01 -.544E+02 -.569E+01 -.542E+01 0.475E+02 0.536E+01 -.135E+00 0.707E+01 0.396E+00 -.264E-04 -.181E-03 -.115E-05
0.579E+02 -.556E+03 -.105E+03 -.656E+02 0.569E+03 0.109E+03 0.734E+01 -.137E+02 -.332E+01 -.336E-03 -.101E-02 0.119E-03
-.222E+03 -.796E+03 -.710E+02 0.266E+03 0.812E+03 0.621E+02 -.438E+02 -.165E+02 0.884E+01 -.972E-03 -.238E-02 -.202E-03
0.904E+02 -.805E+03 0.359E+03 -.100E+03 0.820E+03 -.402E+03 0.966E+01 -.144E+02 0.430E+02 0.770E-03 -.183E-02 0.963E-03
0.444E+02 -.800E+03 -.331E+03 -.565E+02 0.817E+03 0.375E+03 0.121E+02 -.171E+02 -.437E+02 -.867E-03 -.182E-02 -.782E-03
0.206E+03 -.744E+03 -.142E+02 -.239E+03 0.753E+03 0.269E+02 0.334E+02 -.904E+01 -.128E+02 0.144E-02 -.205E-02 0.774E-04
0.234E+02 -.830E+03 -.413E+02 -.244E+02 0.878E+03 0.441E+02 0.967E+00 -.478E+02 -.275E+01 -.735E-04 -.200E-02 -.132E-03
-.236E+03 -.798E+03 0.260E+03 0.260E+03 0.809E+03 -.270E+03 -.232E+02 -.120E+02 0.958E+01 -.262E-02 -.203E-02 0.142E-02
-----------------------------------------------------------------------------------------------
-.680E+02 0.561E+02 0.360E+02 -.171E-12 -.421E-11 -.171E-12 0.680E+02 -.561E+02 -.360E+02 -.474E-02 -.228E-01 0.317E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50664 7.78927 0.68264 0.005143 -0.000184 -0.013387
6.51186 9.75565 4.81815 -0.005932 0.005062 0.014543
0.75928 7.78416 2.08842 0.006383 0.000726 0.022949
0.76046 9.71212 3.44292 0.009834 0.006021 0.014659
6.56924 13.71030 4.73753 0.034615 -0.004182 0.066716
0.80029 13.62980 3.33689 -0.011313 -0.025635 -0.049625
6.51300 11.61922 0.71402 0.025229 0.019751 -0.031464
6.47822 5.81667 4.79113 0.003329 0.005915 0.011638
0.76825 11.62065 2.09681 -0.003874 0.011652 0.030050
0.72976 5.79778 3.40195 0.003236 0.004923 -0.003360
2.61375 16.74064 5.60816 0.301950 0.039444 0.103454
6.50937 7.79897 6.12265 0.002606 -0.003002 -0.016191
6.51100 9.72885 10.17718 0.021458 0.010634 0.008252
0.76175 7.82450 7.52172 0.006569 0.012642 0.023096
0.76759 9.81295 8.80692 0.000947 0.014496 -0.045757
6.51459 13.60927 10.28666 0.025454 0.013309 0.017407
0.78077 13.74076 8.94268 0.016279 -0.029126 0.028944
6.52145 11.75145 6.09160 -0.001510 0.014035 -0.024403
6.47832 5.79795 10.21484 0.004116 0.001967 0.006805
0.76783 11.81541 7.50265 0.003251 0.006995 0.040209
0.73246 5.82449 8.83256 0.004292 0.016686 -0.015767
2.67484 7.79001 0.68248 -0.000103 -0.012224 -0.016852
2.67625 9.77429 4.81704 0.009935 0.011097 0.023374
4.59053 7.79191 2.08769 -0.003261 0.012273 0.030715
4.59637 9.71850 3.44822 -0.005336 0.021035 0.006801
2.73209 13.71105 4.68765 0.010127 0.109249 0.100278
4.65576 13.65677 3.35018 0.046928 -0.048007 -0.043664
2.69571 11.61348 0.73481 0.011564 -0.013460 -0.003816
2.64600 5.81401 4.78886 -0.000190 0.025285 0.015844
4.61385 11.63960 2.11678 0.040392 -0.012647 -0.017184
4.56255 5.80589 3.40292 -0.000315 0.002243 -0.006514
2.67385 7.80422 6.11790 -0.002224 0.015986 -0.033328
2.68324 9.73309 10.18410 -0.013703 -0.014598 0.007258
4.59019 7.80812 7.51595 -0.003841 -0.001041 0.013469
4.59480 9.78358 8.80508 0.003517 0.007885 -0.028232
2.68005 13.59008 10.31479 0.058378 -0.030467 0.065136
4.58442 13.66551 8.93420 0.017501 0.002318 -0.033279
2.68349 11.78258 6.09202 -0.011062 -0.053746 -0.005053
2.64815 5.79745 10.21615 -0.000915 0.003777 0.009170
4.60092 11.76616 7.49429 -0.005244 0.000856 0.048956
4.56259 5.81517 8.82996 0.000905 0.004336 -0.012999
4.58347 16.70592 8.07295 -0.090128 0.089160 0.011692
2.81098 15.08766 5.58736 -0.032346 0.359712 -0.040243
0.85597 14.93287 2.27904 -0.008867 0.020293 -0.012223
2.56354 4.51160 5.85956 0.003969 0.017640 0.006180
0.64517 4.48754 2.34107 0.003485 0.001253 -0.002633
2.79235 14.91307 0.50636 0.004213 0.003167 0.044843
1.04143 15.26508 8.37833 0.046673 -0.162653 -0.058144
2.56198 4.49155 0.44441 0.002446 -0.003228 0.005205
0.64755 4.54083 7.74004 0.003499 0.001664 -0.001961
6.60959 14.99789 5.78336 0.017370 -0.090823 0.020155
4.71101 14.96648 2.30028 0.009181 -0.000935 -0.023325
6.39302 4.51571 5.86300 0.003897 -0.003221 0.003303
4.47930 4.49755 2.33991 0.003169 -0.005111 -0.003598
6.60019 14.93633 0.47919 -0.028058 0.022448 0.026566
4.58075 15.07582 8.07649 -0.012816 0.101637 -0.014463
6.39441 4.49201 0.44289 0.001199 -0.005321 0.004782
4.47843 4.52654 7.74369 0.004804 -0.004788 -0.002551
0.09111 15.02947 1.62606 -0.014418 -0.008305 0.000701
7.15293 4.43541 6.51621 -0.001032 -0.002047 -0.002051
1.40336 4.39992 1.68840 -0.000381 -0.001022 0.002222
2.02037 15.04064 1.14497 -0.002954 0.014467 0.002124
0.49843 15.75498 7.73388 -0.059556 0.054175 -0.030083
7.15247 4.40312 1.09559 -0.000074 -0.001970 -0.002152
1.40975 4.44876 7.09092 -0.001335 0.003004 0.003921
7.22236 15.75061 5.65032 -0.011198 0.109055 -0.085243
3.93737 15.05026 1.65321 0.004395 0.015013 -0.000687
3.32289 4.42520 6.51229 -0.000307 0.006108 -0.003570
5.23751 4.40894 1.68740 -0.000665 -0.002771 0.000461
5.83959 15.05041 1.13580 0.001015 0.004887 -0.006011
3.32031 4.40520 1.09707 0.000134 -0.002629 -0.000782
5.23932 4.44084 7.09207 0.000869 -0.003501 0.002018
3.33841 19.06232 7.12043 -0.014719 0.251869 0.063184
3.43715 17.42383 6.99997 -0.337282 -0.166570 0.325548
6.07236 17.19681 7.77822 -0.060733 -0.024282 -0.043878
2.26441 17.20557 4.10783 -0.082845 0.030130 -0.004153
4.19749 17.22867 9.52675 0.000573 -0.045719 0.121980
1.05426 16.90282 6.17391 0.072268 -0.127423 -0.113225
3.31748 20.03542 7.17616 -0.025373 -0.032996 0.005744
4.32011 17.46054 5.32025 -0.003182 -0.562644 -0.508501
-----------------------------------------------------------------------------------
total drift: 0.032701 0.010197 0.054893
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.3592305991 eV
energy without entropy= -445.3253601107 energy(sigma->0) = -445.34794044
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.927 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.705 0.922 0.162 1.789
6 0.710 0.926 0.153 1.789
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.148 1.771
11 0.597 0.890 0.460 1.947
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.057 1.704
15 0.724 0.917 0.059 1.700
16 0.712 0.926 0.152 1.790
17 0.706 0.922 0.169 1.796
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.911 0.054 1.691
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.724 0.922 0.060 1.705
24 0.724 0.925 0.057 1.706
25 0.723 0.931 0.062 1.717
26 0.704 0.920 0.170 1.794
27 0.711 0.925 0.153 1.789
28 0.726 0.943 0.060 1.729
29 0.706 0.914 0.148 1.768
30 0.726 0.938 0.059 1.723
31 0.706 0.916 0.148 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 0.923 0.060 1.707
36 0.711 0.932 0.153 1.796
37 0.705 0.917 0.166 1.788
38 0.725 0.917 0.055 1.698
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.148 1.770
42 0.627 0.953 0.486 2.067
43 1.237 2.962 0.005 4.204
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.936 0.009 4.193
48 1.245 2.945 0.010 4.200
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.245 2.941 0.010 4.195
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.236 2.973 0.005 4.214
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.147 0.006 0.000 0.154
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 0.136 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 0.137 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 0.134 0.007 0.000 0.141
74 1.032 2.007 0.008 3.047
75 1.474 3.750 0.006 5.229
76 1.474 3.751 0.006 5.231
77 1.475 3.748 0.006 5.229
78 1.471 3.751 0.004 5.226
79 1.471 3.745 0.007 5.223
80 1.492 3.646 0.004 5.142
--------------------------------------------------
tot 61.83 110.30 5.00 177.12
total amount of memory used by VASP MPI-rank0 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. 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): 776.369
User time (sec): 774.630
System time (sec): 1.740
Elapsed time (sec): 776.569
Maximum memory used (kb): 1588660.
Average memory used (kb): N/A
Minor page faults: 159380
Major page faults: 0
Voluntary context switches: 8942