./iterations/neb0_image06_iter17_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 11:51:10
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 2.37 24 2.37 19 2.38
2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.36 3 2.36
5 0.858 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.306- 44 1.68 26 2.35 5 2.35 9 2.35
7 0.847 0.459 0.066- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.331 0.658 0.522- 76 1.59 78 1.64 43 1.66 74 1.73
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.850 0.537 0.949- 55 1.68 17 2.34 7 2.36 37 2.36
17 0.100 0.541 0.825- 48 1.63 16 2.34 36 2.36 20 2.41
18 0.851 0.464 0.561- 2 2.37 20 2.37 40 2.37 5 2.39
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.691- 18 2.37 38 2.37 15 2.38 17 2.41
21 0.095 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 2.37 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.37
24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.318- 30 2.33 23 2.35 2 2.35 24 2.36
26 0.352 0.539 0.433- 43 1.67 6 2.35 27 2.36 38 2.38
27 0.607 0.540 0.311- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.601 0.460 0.197- 25 2.33 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 23 2.35 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 0.693- 35 2.36 32 2.37 12 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 0.351 0.537 0.951- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.599 0.540 0.823- 56 1.65 36 2.35 16 2.36 40 2.39
38 0.351 0.463 0.562- 23 2.37 40 2.37 20 2.37 26 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.660 0.744- 75 1.60 77 1.60 56 1.63 74 1.75
43 0.347 0.593 0.522- 11 1.66 26 1.67
44 0.112 0.590 0.210- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.68
48 0.121 0.601 0.771- 63 1.01 17 1.63
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.860 0.593 0.532- 66 0.98 5 1.66
52 0.615 0.591 0.210- 67 1.02 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.863 0.590 0.044- 70 1.02 16 1.68
56 0.592 0.596 0.742- 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 0.013 0.594 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 0.263 0.594 0.106- 47 1.01
63 0.066 0.627 0.713- 48 1.01
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.948 0.621 0.528- 51 0.98
67 0.514 0.594 0.151- 52 1.02
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.02
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.441 0.749 0.649- 79 0.96
74 0.462 0.686 0.634- 11 1.73 42 1.75
75 0.800 0.678 0.720- 42 1.60
76 0.317 0.679 0.384- 11 1.59
77 0.546 0.681 0.877- 42 1.60
78 0.132 0.667 0.572- 11 1.64
79 0.434 0.787 0.663- 73 0.96
80 0.572 0.710 0.500-
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)
0.848937930 0.307550720 0.062918020
0.849499550 0.385242790 0.444451390
0.098821900 0.307331530 0.192488380
0.098985370 0.383402800 0.317686950
0.858314530 0.541914130 0.437050640
0.102789250 0.537479630 0.306240610
0.847421110 0.458880530 0.066397910
0.845278210 0.229661350 0.442004920
0.099294000 0.458465530 0.192032650
0.095118990 0.228909080 0.314015450
0.331336230 0.657865330 0.521895910
0.849333060 0.307971150 0.564946370
0.849281960 0.384227790 0.939057030
0.099076780 0.308856700 0.694078280
0.100077330 0.387219370 0.812708190
0.850398260 0.537175600 0.949086340
0.100375350 0.540815370 0.824987410
0.850890670 0.464136370 0.561437950
0.845316340 0.228889550 0.942470770
0.100114860 0.465195730 0.690611330
0.095425600 0.229965830 0.815055450
0.348942680 0.307555140 0.063032850
0.349610160 0.384733510 0.443632450
0.598991700 0.307708310 0.192430950
0.599962950 0.383815730 0.317884670
0.351857170 0.539194960 0.432970550
0.606732070 0.540170660 0.310919860
0.352540970 0.458705330 0.068026640
0.345110370 0.229362520 0.441835810
0.601106080 0.460219200 0.197402970
0.595238350 0.229213620 0.314105700
0.348616090 0.307650750 0.564873790
0.350408350 0.384303200 0.939564960
0.598926900 0.308276260 0.693245190
0.599752230 0.386326530 0.812190450
0.351443860 0.536925690 0.950958530
0.599341170 0.540237620 0.823367970
0.350754630 0.463124700 0.562425150
0.345366590 0.228897840 0.942624030
0.600923810 0.464655450 0.690975690
0.595277910 0.229636060 0.814948900
0.603861620 0.659806340 0.743936150
0.347162610 0.592670040 0.522406210
0.112439570 0.589686890 0.210481880
0.334267590 0.177947590 0.540745260
0.084004760 0.177186120 0.215969250
0.363061580 0.589220630 0.046418240
0.121396880 0.600777640 0.771435080
0.334182280 0.177336940 0.041083250
0.084381780 0.179251870 0.714230240
0.860383500 0.593145670 0.532485970
0.615234950 0.590734890 0.210432900
0.834079520 0.178331220 0.541135040
0.584386940 0.177548000 0.215884900
0.862543760 0.589829620 0.043737350
0.592475170 0.595597700 0.742421380
0.834276760 0.177344270 0.040968440
0.584172810 0.178778400 0.714528840
0.012622170 0.593805840 0.150057170
0.933309590 0.175078990 0.601332820
0.183034340 0.173684200 0.155837320
0.262644790 0.593729100 0.106324030
0.066371420 0.627062490 0.712679780
0.933257060 0.173836760 0.101159470
0.183870140 0.175599160 0.654366600
0.948475220 0.621203730 0.528080580
0.514138670 0.594493750 0.150503760
0.433332840 0.174624860 0.601017140
0.683368230 0.173998100 0.155715410
0.763045400 0.593797970 0.104878370
0.433248790 0.173886080 0.101205720
0.683540750 0.175363360 0.654476740
0.440747970 0.749081380 0.649471780
0.461901340 0.686083810 0.633877120
0.799955230 0.678480870 0.720077600
0.316694580 0.678799040 0.384080590
0.545966600 0.680985280 0.876853230
0.131500520 0.666779800 0.572088510
0.433960460 0.786603480 0.662577570
0.571753170 0.710392460 0.500250590
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)
0.84893793 0.30755072 0.06291802
0.84949955 0.38524279 0.44445139
0.09882190 0.30733153 0.19248838
0.09898537 0.38340280 0.31768695
0.85831453 0.54191413 0.43705064
0.10278925 0.53747963 0.30624061
0.84742111 0.45888053 0.06639791
0.84527821 0.22966135 0.44200492
0.09929400 0.45846553 0.19203265
0.09511899 0.22890908 0.31401545
0.33133623 0.65786533 0.52189591
0.84933306 0.30797115 0.56494637
0.84928196 0.38422779 0.93905703
0.09907678 0.30885670 0.69407828
0.10007733 0.38721937 0.81270819
0.85039826 0.53717560 0.94908634
0.10037535 0.54081537 0.82498741
0.85089067 0.46413637 0.56143795
0.84531634 0.22888955 0.94247077
0.10011486 0.46519573 0.69061133
0.09542560 0.22996583 0.81505545
0.34894268 0.30755514 0.06303285
0.34961016 0.38473351 0.44363245
0.59899170 0.30770831 0.19243095
0.59996295 0.38381573 0.31788467
0.35185717 0.53919496 0.43297055
0.60673207 0.54017066 0.31091986
0.35254097 0.45870533 0.06802664
0.34511037 0.22936252 0.44183581
0.60110608 0.46021920 0.19740297
0.59523835 0.22921362 0.31410570
0.34861609 0.30765075 0.56487379
0.35040835 0.38430320 0.93956496
0.59892690 0.30827626 0.69324519
0.59975223 0.38632653 0.81219045
0.35144386 0.53692569 0.95095853
0.59934117 0.54023762 0.82336797
0.35075463 0.46312470 0.56242515
0.34536659 0.22889784 0.94262403
0.60092381 0.46465545 0.69097569
0.59527791 0.22963606 0.81494890
0.60386162 0.65980634 0.74393615
0.34716261 0.59267004 0.52240621
0.11243957 0.58968689 0.21048188
0.33426759 0.17794759 0.54074526
0.08400476 0.17718612 0.21596925
0.36306158 0.58922063 0.04641824
0.12139688 0.60077764 0.77143508
0.33418228 0.17733694 0.04108325
0.08438178 0.17925187 0.71423024
0.86038350 0.59314567 0.53248597
0.61523495 0.59073489 0.21043290
0.83407952 0.17833122 0.54113504
0.58438694 0.17754800 0.21588490
0.86254376 0.58982962 0.04373735
0.59247517 0.59559770 0.74242138
0.83427676 0.17734427 0.04096844
0.58417281 0.17877840 0.71452884
0.01262217 0.59380584 0.15005717
0.93330959 0.17507899 0.60133282
0.18303434 0.17368420 0.15583732
0.26264479 0.59372910 0.10632403
0.06637142 0.62706249 0.71267978
0.93325706 0.17383676 0.10115947
0.18387014 0.17559916 0.65436660
0.94847522 0.62120373 0.52808058
0.51413867 0.59449375 0.15050376
0.43333284 0.17462486 0.60101714
0.68336823 0.17399810 0.15571541
0.76304540 0.59379797 0.10487837
0.43324879 0.17388608 0.10120572
0.68354075 0.17536336 0.65447674
0.44074797 0.74908138 0.64947178
0.46190134 0.68608381 0.63387712
0.79995523 0.67848087 0.72007760
0.31669458 0.67879904 0.38408059
0.54596660 0.68098528 0.87685323
0.13150052 0.66677980 0.57208851
0.43396046 0.78660348 0.66257757
0.57175317 0.71039246 0.50025059
position of ions in cartesian coordinates (Angst):
6.50549625 7.78909104 0.68185894
6.50980000 9.75673595 4.81663527
0.75728210 7.78353980 2.08604662
0.75853479 9.71013599 3.44285608
6.57735007 13.72462564 4.73643142
0.78768430 13.61231661 3.31880911
6.49387271 11.62170008 0.71957141
6.47745145 5.81644928 4.79012224
0.76089985 11.61118971 2.08110776
0.72890633 5.79739714 3.40306708
2.53906266 16.66122892 5.65592167
6.50852417 7.79973894 6.12247070
6.50813259 9.73102986 10.17680519
0.75923527 7.82216656 7.52190678
0.76690259 9.80679521 8.80752996
6.51668691 13.60461668 10.28549543
0.76918634 13.69679822 8.94060306
6.52046029 11.75481053 6.08444904
6.47774365 5.79690252 10.21380078
0.76719018 11.78164010 7.48433454
0.73125592 5.82416060 8.83296783
2.67398265 7.78920299 0.68310338
2.67909762 9.74383782 4.80776021
4.59013330 7.79308220 2.08542424
4.59757608 9.72059394 3.44499882
2.69631668 13.65575940 4.69221442
4.64944853 13.68047017 3.36951936
2.70155671 11.61726293 0.73722238
2.64461528 5.80888105 4.78828955
4.60633600 11.65560350 2.13930731
4.56137100 5.80510998 3.40404514
2.67147996 7.79162442 6.12168413
2.68521423 9.73293970 10.18230976
4.58963673 7.80746622 7.51287837
4.59596131 9.78418296 8.80191908
2.69314944 13.59828741 10.30578484
4.59281132 13.68216601 8.92305277
2.68786781 11.72918878 6.09514758
2.64657872 5.79711248 10.21546170
4.60493925 11.76795686 7.48828321
4.56167415 5.81580878 8.83181312
4.62745198 16.71038733 8.06222948
2.66034180 15.01007997 5.66145192
0.86163567 14.93452811 2.28104686
2.56152597 4.50673625 5.86019698
0.64373688 4.48745111 2.34051491
2.78217719 14.92271952 0.50304654
0.93027643 15.21541467 8.36024254
2.56087223 4.49127081 0.44522986
0.64662602 4.53976871 7.74029881
6.59320480 15.02212587 5.77068890
4.71460695 14.96106997 2.28051605
6.39163477 4.51645214 5.86442112
4.47821556 4.49661616 2.33960079
6.60975909 14.93814292 0.47399303
4.54019648 15.08422647 8.04581352
6.39314624 4.49145645 0.44398564
4.47657466 4.52777751 7.74353482
0.09672495 15.03884547 1.62620857
7.15204472 4.43408552 6.51680012
1.40261045 4.39876079 1.68884955
2.01267329 15.03690193 1.15226116
0.50861083 15.88111003 7.72349607
7.15164218 4.40262455 1.09629148
1.40901527 4.44725945 7.09154098
7.26826046 15.73272991 5.72294655
3.93989604 15.05626761 1.63104838
3.32067289 4.42258413 6.51337901
5.23671908 4.40671068 1.68752838
5.84729320 15.03864615 1.13659416
3.32002880 4.40387364 1.09679270
5.23804112 4.44128753 7.09273460
3.37749577 18.97138485 7.03849454
3.53959616 17.37589579 6.86949116
6.13013692 17.18334221 7.80366817
2.42686224 17.19140025 4.16238121
4.18379665 17.24676940 9.50268644
1.00770163 16.88699857 6.19987193
3.32548240 19.92167706 7.18052540
4.38140172 17.99154152 5.42134571
--------------------------------------------------------------------------------------------------------
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 810209. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9194. 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 2348
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2092763E+04 (-0.1160845E+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 = 23365.47296497
-Hartree energ DENC = -37547.16819761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.96753155
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01748757
eigenvalues EBANDS = -535.61443322
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2092.76270616 eV
energy without entropy = 2092.74521859 energy(sigma->0) = 2092.75687697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2231920E+04 (-0.2143013E+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 = 23365.47296497
-Hartree energ DENC = -37547.16819761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.96753155
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00455127
eigenvalues EBANDS = -2767.52190225
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.15769919 eV
energy without entropy = -139.16225045 energy(sigma->0) = -139.15921627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3234529E+03 (-0.3189330E+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 = 23365.47296497
-Hartree energ DENC = -37547.16819761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.96753155
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02625504
eigenvalues EBANDS = -3090.94395199
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.61055523 eV
energy without entropy = -462.58430019 energy(sigma->0) = -462.60180355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1292919E+02 (-0.1288694E+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 = 23365.47296497
-Hartree energ DENC = -37547.16819761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.96753155
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03151882
eigenvalues EBANDS = -3103.86787774
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.53974476 eV
energy without entropy = -475.50822594 energy(sigma->0) = -475.52923849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4318656E+00 (-0.4315812E+00)
number of electron 325.9999916 magnetization
augmentation part 12.2396573 magnetization
Broyden mixing:
rms(total) = 0.42864E+01 rms(broyden)= 0.42831E+01
rms(prec ) = 0.44848E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23365.47296497
-Hartree energ DENC = -37547.16819761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.96753155
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03158118
eigenvalues EBANDS = -3104.29968098
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.97161036 eV
energy without entropy = -475.94002918 energy(sigma->0) = -475.96108330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2654016E+02 (-0.1649246E+02)
number of electron 325.9999878 magnetization
augmentation part 8.8496876 magnetization
Broyden mixing:
rms(total) = 0.31273E+01 rms(broyden)= 0.31243E+01
rms(prec ) = 0.33165E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7404
0.7404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23365.47296497
-Hartree energ DENC = -37953.57992208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.51876598
PAW double counting = 19876.01847777 -19207.21377488
entropy T*S EENTRO = 0.03414178
eigenvalues EBANDS = -2691.56397942
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.43145167 eV
energy without entropy = -449.46559345 energy(sigma->0) = -449.44283227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1089108E+01 (-0.1134000E+02)
number of electron 325.9999961 magnetization
augmentation part 9.3798036 magnetization
Broyden mixing:
rms(total) = 0.17677E+01 rms(broyden)= 0.17648E+01
rms(prec ) = 0.18961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8722
1.2184 0.5259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23365.47296497
-Hartree energ DENC = -37974.59446691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.73840244
PAW double counting = 25131.50199591 -24461.81101343
entropy T*S EENTRO = -0.01450859
eigenvalues EBANDS = -2671.51759182
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.34234323 eV
energy without entropy = -448.32783464 energy(sigma->0) = -448.33750703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.2527070E+01 (-0.1284007E+01)
number of electron 325.9999941 magnetization
augmentation part 9.0665121 magnetization
Broyden mixing:
rms(total) = 0.10082E+01 rms(broyden)= 0.10041E+01
rms(prec ) = 0.10461E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9675
1.4124 1.0268 0.4635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23365.47296497
-Hartree energ DENC = -38018.86223951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.86380230
PAW double counting = 30095.93876343 -29426.61572857
entropy T*S EENTRO = 0.00369105
eigenvalues EBANDS = -2628.49840067
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81527278 eV
energy without entropy = -445.81896384 energy(sigma->0) = -445.81650313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.6163951E+00 (-0.6109848E+00)
number of electron 325.9999922 magnetization
augmentation part 8.9816194 magnetization
Broyden mixing:
rms(total) = 0.72635E+00 rms(broyden)= 0.72491E+00
rms(prec ) = 0.76120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9612
1.5769 0.5211 0.8735 0.8735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23365.47296497
-Hartree energ DENC = -38037.16567444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.14439310
PAW double counting = 32984.82501817 -32315.70083087
entropy T*S EENTRO = 0.01350008
eigenvalues EBANDS = -2611.67012287
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.19887765 eV
energy without entropy = -445.21237773 energy(sigma->0) = -445.20337768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.4034117E+00 (-0.2300731E+00)
number of electron 325.9999937 magnetization
augmentation part 9.2365125 magnetization
Broyden mixing:
rms(total) = 0.25316E+00 rms(broyden)= 0.25028E+00
rms(prec ) = 0.26665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0548
2.0887 1.0577 1.0577 0.5349 0.5349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23365.47296497
-Hartree energ DENC = -38046.74309840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.08148592
PAW double counting = 33812.26547509 -33142.73196021
entropy T*S EENTRO = -0.02170063
eigenvalues EBANDS = -2603.00050692
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.79546597 eV
energy without entropy = -444.77376534 energy(sigma->0) = -444.78823243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.7691500E-02 (-0.4865533E-01)
number of electron 325.9999941 magnetization
augmentation part 9.2515547 magnetization
Broyden mixing:
rms(total) = 0.19279E+00 rms(broyden)= 0.19210E+00
rms(prec ) = 0.20999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1406
2.3944 1.2307 1.0494 1.0494 0.5327 0.5868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23365.47296497
-Hartree energ DENC = -38062.47786451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.74155171
PAW double counting = 34729.32268741 -34059.81545836
entropy T*S EENTRO = -0.03402199
eigenvalues EBANDS = -2588.89489091
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.80315747 eV
energy without entropy = -444.76913548 energy(sigma->0) = -444.79181681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.2804528E-01 (-0.6101634E-01)
number of electron 325.9999932 magnetization
augmentation part 9.0849649 magnetization
Broyden mixing:
rms(total) = 0.23796E+00 rms(broyden)= 0.23609E+00
rms(prec ) = 0.26179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1211
2.3854 1.8773 0.8754 0.8754 0.4965 0.6687 0.6687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23365.47296497
-Hartree energ DENC = -38069.24420517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51914537
PAW double counting = 35062.10453678 -34392.65824734
entropy T*S EENTRO = -0.00634740
eigenvalues EBANDS = -2582.90092416
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83120275 eV
energy without entropy = -444.82485535 energy(sigma->0) = -444.82908695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.5019535E-01 (-0.2355717E-01)
number of electron 325.9999937 magnetization
augmentation part 9.1637051 magnetization
Broyden mixing:
rms(total) = 0.54543E-01 rms(broyden)= 0.52675E-01
rms(prec ) = 0.56127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1073
2.2871 2.2871 0.9866 0.9866 0.5049 0.6017 0.6023 0.6023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23365.47296497
-Hartree energ DENC = -38069.71469934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44883561
PAW double counting = 34891.28704670 -34221.74588008
entropy T*S EENTRO = -0.02034826
eigenvalues EBANDS = -2582.39080121
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.78100740 eV
energy without entropy = -444.76065914 energy(sigma->0) = -444.77422465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1651463E-01 (-0.6886637E-02)
number of electron 325.9999934 magnetization
augmentation part 9.1359245 magnetization
Broyden mixing:
rms(total) = 0.10466E+00 rms(broyden)= 0.10444E+00
rms(prec ) = 0.11657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1528
2.4845 2.4845 0.9666 0.9666 0.9657 0.8056 0.6165 0.6165 0.4684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23365.47296497
-Hartree energ DENC = -38069.09677129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46472875
PAW double counting = 34764.73388739 -34095.16478907
entropy T*S EENTRO = -0.02365151
eigenvalues EBANDS = -2583.06576548
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.79752203 eV
energy without entropy = -444.77387052 energy(sigma->0) = -444.78963819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.8274571E-02 (-0.5384093E-02)
number of electron 325.9999936 magnetization
augmentation part 9.1725901 magnetization
Broyden mixing:
rms(total) = 0.12468E-01 rms(broyden)= 0.10245E-01
rms(prec ) = 0.13296E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1741
2.5262 2.5262 1.3010 0.9680 0.9680 1.0557 0.4689 0.6275 0.6275 0.6725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23365.47296497
-Hartree energ DENC = -38069.34827184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48153274
PAW double counting = 34638.78985500 -33969.17874277
entropy T*S EENTRO = -0.02144914
eigenvalues EBANDS = -2582.86701063
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.78924745 eV
energy without entropy = -444.76779832 energy(sigma->0) = -444.78209774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.4072984E-02 (-0.3937503E-03)
number of electron 325.9999936 magnetization
augmentation part 9.1759768 magnetization
Broyden mixing:
rms(total) = 0.69195E-02 rms(broyden)= 0.68468E-02
rms(prec ) = 0.94380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2152
2.9414 2.4787 1.5752 1.0089 1.0089 0.9867 0.9867 0.6519 0.6519 0.4657
0.6113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23365.47296497
-Hartree energ DENC = -38069.19996922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50593852
PAW double counting = 34617.06796996 -33947.45554943
entropy T*S EENTRO = -0.02178952
eigenvalues EBANDS = -2583.04475993
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.79332044 eV
energy without entropy = -444.77153092 energy(sigma->0) = -444.78605726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2101367E-02 (-0.8024241E-04)
number of electron 325.9999937 magnetization
augmentation part 9.1775126 magnetization
Broyden mixing:
rms(total) = 0.59683E-02 rms(broyden)= 0.59387E-02
rms(prec ) = 0.79128E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2180
2.8041 2.2603 2.0592 1.0884 1.0884 1.0181 1.0181 0.8650 0.6446 0.6446
0.6591 0.4664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23365.47296497
-Hartree energ DENC = -38069.22850633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52437131
PAW double counting = 34601.72481633 -33932.11407299
entropy T*S EENTRO = -0.02160018
eigenvalues EBANDS = -2583.03526913
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.79542181 eV
energy without entropy = -444.77382163 energy(sigma->0) = -444.78822175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1384279E-02 (-0.2993900E-04)
number of electron 325.9999937 magnetization
augmentation part 9.1777168 magnetization
Broyden mixing:
rms(total) = 0.58621E-02 rms(broyden)= 0.58574E-02
rms(prec ) = 0.75090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2372
3.0637 2.2264 2.2264 1.1630 1.1630 1.1337 0.9445 0.9445 0.8155 0.6562
0.6562 0.6239 0.4662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23365.47296497
-Hartree energ DENC = -38069.12651541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53253195
PAW double counting = 34614.77330906 -33945.16773437
entropy T*S EENTRO = -0.02152407
eigenvalues EBANDS = -2583.14171241
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.79680608 eV
energy without entropy = -444.77528201 energy(sigma->0) = -444.78963139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1789434E-02 (-0.4451669E-04)
number of electron 325.9999936 magnetization
augmentation part 9.1748642 magnetization
Broyden mixing:
rms(total) = 0.38994E-02 rms(broyden)= 0.38425E-02
rms(prec ) = 0.47678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
3.3659 2.4245 2.4245 1.3789 1.0572 1.0572 0.9618 0.9618 0.9934 0.8858
0.6448 0.6448 0.6322 0.4664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23365.47296497
-Hartree energ DENC = -38068.85885447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54066229
PAW double counting = 34618.20508410 -33948.60215569
entropy T*S EENTRO = -0.02191843
eigenvalues EBANDS = -2583.41625250
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.79859552 eV
energy without entropy = -444.77667708 energy(sigma->0) = -444.79128937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1097962E-02 (-0.2041947E-04)
number of electron 325.9999936 magnetization
augmentation part 9.1758170 magnetization
Broyden mixing:
rms(total) = 0.16912E-02 rms(broyden)= 0.16825E-02
rms(prec ) = 0.23509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3271
3.8243 2.5047 2.5047 1.7334 1.1641 1.1641 0.9258 0.9258 0.9893 0.9893
0.7799 0.6485 0.6485 0.6379 0.4664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23365.47296497
-Hartree energ DENC = -38068.63020100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54034293
PAW double counting = 34617.62397221 -33948.02123781
entropy T*S EENTRO = -0.02176001
eigenvalues EBANDS = -2583.64564898
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.79969348 eV
energy without entropy = -444.77793347 energy(sigma->0) = -444.79244015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.8909257E-03 (-0.1465845E-04)
number of electron 325.9999936 magnetization
augmentation part 9.1753248 magnetization
Broyden mixing:
rms(total) = 0.19723E-02 rms(broyden)= 0.19627E-02
rms(prec ) = 0.22568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5128
6.1783 2.8570 2.2753 2.2753 1.4624 1.0853 1.0853 0.9626 0.9626 0.9520
0.9520 0.4664 0.6475 0.6475 0.6384 0.7567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23365.47296497
-Hartree energ DENC = -38068.28994880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53865174
PAW double counting = 34619.25960377 -33949.65584366
entropy T*S EENTRO = -0.02189296
eigenvalues EBANDS = -2583.98599368
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.80058441 eV
energy without entropy = -444.77869145 energy(sigma->0) = -444.79328675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.3984205E-03 (-0.1055792E-04)
number of electron 325.9999936 magnetization
augmentation part 9.1759867 magnetization
Broyden mixing:
rms(total) = 0.79889E-03 rms(broyden)= 0.79006E-03
rms(prec ) = 0.88952E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5064
6.4808 2.8752 2.2939 1.9540 1.9540 1.1460 1.1460 0.9608 0.9608 0.9383
0.9383 0.4664 0.8337 0.6464 0.6464 0.6355 0.7319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23365.47296497
-Hartree energ DENC = -38068.01251137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53534878
PAW double counting = 34617.66474462 -33948.05992865
entropy T*S EENTRO = -0.02181543
eigenvalues EBANDS = -2584.26165995
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.80098283 eV
energy without entropy = -444.77916739 energy(sigma->0) = -444.79371102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.5543967E-04 (-0.1379008E-05)
number of electron 325.9999936 magnetization
augmentation part 9.1759947 magnetization
Broyden mixing:
rms(total) = 0.47535E-03 rms(broyden)= 0.47429E-03
rms(prec ) = 0.54019E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4992
6.6744 2.9207 2.4526 1.8798 1.8798 1.1864 1.1864 0.9796 0.9796 0.9237
0.9237 0.8897 0.8897 0.4664 0.8204 0.6473 0.6473 0.6379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23365.47296497
-Hartree energ DENC = -38067.94617686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53493225
PAW double counting = 34617.54990670 -33947.94514607
entropy T*S EENTRO = -0.02183890
eigenvalues EBANDS = -2584.32755456
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.80103827 eV
energy without entropy = -444.77919937 energy(sigma->0) = -444.79375863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.3154073E-04 (-0.4648825E-06)
number of electron 325.9999936 magnetization
augmentation part 9.1758601 magnetization
Broyden mixing:
rms(total) = 0.37140E-03 rms(broyden)= 0.37069E-03
rms(prec ) = 0.43425E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5488
7.3327 2.7967 2.4998 2.1121 2.1121 1.1581 1.1581 1.1480 1.1480 0.9602
0.9602 1.0500 0.9111 0.9111 0.4664 0.6473 0.6473 0.6375 0.7702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23365.47296497
-Hartree energ DENC = -38067.91395435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53519856
PAW double counting = 34618.42780200 -33948.82323782
entropy T*S EENTRO = -0.02184638
eigenvalues EBANDS = -2584.35987099
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.80106981 eV
energy without entropy = -444.77922343 energy(sigma->0) = -444.79378768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.3538639E-04 (-0.2426291E-06)
number of electron 325.9999936 magnetization
augmentation part 9.1758674 magnetization
Broyden mixing:
rms(total) = 0.25695E-03 rms(broyden)= 0.25687E-03
rms(prec ) = 0.30575E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5596
7.4421 2.8350 2.7056 2.1902 2.1902 1.2973 1.2973 1.0873 1.0873 1.1629
0.9539 0.9539 0.9764 0.9764 0.4664 0.6474 0.6474 0.6379 0.8367 0.7996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23365.47296497
-Hartree energ DENC = -38067.85380260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53465131
PAW double counting = 34617.88841511 -33948.28367572
entropy T*S EENTRO = -0.02184381
eigenvalues EBANDS = -2584.41968867
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.80110519 eV
energy without entropy = -444.77926138 energy(sigma->0) = -444.79382392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.2463794E-04 (-0.2409953E-06)
number of electron 325.9999936 magnetization
augmentation part 9.1759479 magnetization
Broyden mixing:
rms(total) = 0.21413E-03 rms(broyden)= 0.21353E-03
rms(prec ) = 0.23727E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5599
7.5194 2.8580 2.8580 2.3013 2.3013 1.1006 1.1006 1.2519 1.2519 1.1247
1.1247 1.1332 0.9572 0.9572 0.4664 0.8718 0.8718 0.6473 0.6473 0.6377
0.7764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23365.47296497
-Hartree energ DENC = -38067.79619710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53406534
PAW double counting = 34617.83344432 -33948.22865777
entropy T*S EENTRO = -0.02183495
eigenvalues EBANDS = -2584.47678887
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.80112983 eV
energy without entropy = -444.77929488 energy(sigma->0) = -444.79385152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1096912E-04 (-0.1128495E-06)
number of electron 325.9999936 magnetization
augmentation part 9.1759011 magnetization
Broyden mixing:
rms(total) = 0.16102E-03 rms(broyden)= 0.16094E-03
rms(prec ) = 0.17934E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5736
7.6827 3.3266 2.7992 2.4158 1.9633 1.9633 1.2155 1.2155 1.0848 1.0848
1.0712 1.0712 0.9512 0.9512 0.9106 0.9106 0.4664 0.6474 0.6474 0.6377
0.8310 0.7715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23365.47296497
-Hartree energ DENC = -38067.76904706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53417821
PAW double counting = 34617.98262160 -33948.37793900
entropy T*S EENTRO = -0.02183830
eigenvalues EBANDS = -2584.50395543
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.80114080 eV
energy without entropy = -444.77930250 energy(sigma->0) = -444.79386137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.6077636E-05 (-0.1261110E-06)
number of electron 325.9999936 magnetization
augmentation part 9.1759011 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23365.47296497
-Hartree energ DENC = -38067.74461151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53390872
PAW double counting = 34617.96516800 -33948.36044816
entropy T*S EENTRO = -0.02183927
eigenvalues EBANDS = -2584.52816384
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.80114688 eV
energy without entropy = -444.77930761 energy(sigma->0) = -444.79386712
--------------------------------------------------------------------------------------------------------
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 -89.7512 7 -89.4438 8 -89.9198 9 -89.4608 10 -89.9128
11 -91.2248 12 -89.5449 13 -89.5924 14 -89.5593 15 -89.6531
16 -89.6786 17 -89.7212 18 -89.5676 19 -89.9050 20 -89.5777
21 -89.9152 22 -89.5681 23 -89.6250 24 -89.5718 25 -89.5737
26 -89.9057 27 -89.7805 28 -89.4263 29 -89.9224 30 -89.4556
31 -89.9156 32 -89.5489 33 -89.5959 34 -89.5528 35 -89.6389
36 -89.6629 37 -89.9171 38 -89.6054 39 -89.9047 40 -89.6235
41 -89.9171 42 -91.0552 43 -76.6795 44 -76.6047 45 -76.7118
46 -76.7138 47 -76.4917 48 -76.2382 49 -76.7131 50 -76.7133
51 -76.4424 52 -76.5920 53 -76.7071 54 -76.7135 55 -76.5410
56 -76.7914 57 -76.7141 58 -76.7080 59 -39.7770 60 -40.0196
61 -40.0503 62 -39.6756 63 -39.9299 64 -40.0473 65 -40.0215
66 -40.3787 67 -39.7009 68 -40.0287 69 -40.0474 70 -39.6973
71 -40.0492 72 -40.0167 73 -38.5167 74 -69.9785 75 -81.2077
76 -81.0014 77 -80.9845 78 -81.4864 79 -78.3086 80 -80.0616
E-fermi : -0.5161 XC(G=0): -5.5278 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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201 3.4040 -0.00000
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204 3.4639 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -25.5279 2.00000
3 -25.0897 2.00000
4 -24.9935 2.00000
5 -23.3266 2.00000
6 -22.6664 2.00000
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20 -20.3848 2.00000
21 -20.3477 2.00000
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23 -16.2113 2.00000
24 -11.5803 2.00000
25 -11.5725 2.00000
26 -10.9882 2.00000
27 -10.9687 2.00000
28 -10.8799 2.00000
29 -10.6980 2.00000
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31 -10.5772 2.00000
32 -10.5643 2.00000
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36 -10.1754 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -25.0899 2.00000
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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
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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 29433.85172-35022.12177 28953.67738 164.74426 -56.45160 1.01038
Hartree 33878.49014-28719.71983 32908.90368 84.32768 -27.15879 17.21692
E(xc) -1328.11725 -1329.12600 -1327.05366 0.30210 -0.10085 -0.10437
Local -67579.54102 59477.90923-66082.46032 -244.36019 72.20208 -28.69232
n-local 896.99467 905.34107 910.35466 0.92771 -2.30586 1.21274
augment -22.89650 -20.25461 -24.88649 -0.65396 1.22084 1.91609
Kinetic 4574.14200 4543.07335 4494.71858 -5.61556 13.50147 6.08842
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5195797 -20.3419057 -22.1895228 -0.3279578 0.9072855 -1.3521385
in kB -1.9193080 -15.4955930 -16.9030286 -0.2498242 0.6911313 -1.0300013
external PRESSURE = -11.4393099 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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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.342E+02 -.839E+02 -.331E+02 -.391E+02 0.848E+02 0.374E+02 0.494E+01 -.901E+00 -.441E+01 0.164E-03 0.179E-04 -.162E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.846E+00 -.470E+01 -.543E-04 -.423E-04 -.163E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.833E+00 0.465E+01 -.516E-04 0.848E-04 0.357E-04
0.736E+01 -.566E+02 -.293E+01 -.708E+01 0.493E+02 0.191E+01 -.390E+00 0.736E+01 0.113E+01 0.102E-03 -.494E-03 -.188E-03
0.445E+02 -.498E+03 -.875E+02 -.517E+02 0.509E+03 0.947E+02 0.737E+01 -.113E+02 -.769E+01 0.697E-03 0.449E-03 -.962E-03
-.211E+03 -.782E+03 -.819E+02 0.255E+03 0.798E+03 0.741E+02 -.442E+02 -.159E+02 0.785E+01 -.594E-03 0.628E-04 -.903E-03
0.619E+02 -.776E+03 0.360E+03 -.646E+02 0.794E+03 -.406E+03 0.260E+01 -.180E+02 0.461E+02 0.744E-03 0.118E-03 0.158E-02
0.526E+02 -.793E+03 -.329E+03 -.663E+02 0.810E+03 0.373E+03 0.138E+02 -.171E+02 -.436E+02 -.192E-03 -.239E-03 -.130E-02
0.187E+03 -.749E+03 0.705E+00 -.222E+03 0.761E+03 0.118E+02 0.357E+02 -.111E+02 -.126E+02 0.113E-03 0.624E-03 0.170E-03
0.419E+02 -.863E+03 -.698E+02 -.444E+02 0.912E+03 0.767E+02 0.244E+01 -.485E+02 -.683E+01 0.316E-03 -.232E-02 -.746E-03
-.210E+03 -.837E+03 0.271E+03 0.222E+03 0.848E+03 -.283E+03 -.115E+02 -.116E+02 0.128E+02 -.732E-03 -.827E-03 0.145E-02
-----------------------------------------------------------------------------------------------
-.908E+02 0.452E+02 0.345E+02 -.284E-13 -.148E-11 0.114E-12 0.909E+02 -.452E+02 -.344E+02 -.654E-04 0.727E-02 -.204E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50550 7.78909 0.68186 0.000294 0.002006 -0.013127
6.50980 9.75674 4.81664 -0.005234 -0.001792 -0.000360
0.75728 7.78354 2.08605 0.002540 -0.005085 0.010395
0.75853 9.71014 3.44286 -0.006087 0.002381 -0.006906
6.57735 13.72463 4.73643 -0.063163 -0.093089 -0.010451
0.78768 13.61232 3.31881 0.016397 -0.034314 0.045094
6.49387 11.62170 0.71957 0.007593 -0.007632 -0.024433
6.47745 5.81645 4.79012 0.002712 -0.001505 0.013207
0.76090 11.61119 2.08111 -0.004210 0.011641 -0.004744
0.72891 5.79740 3.40307 0.001080 -0.000384 -0.015234
2.53906 16.66123 5.65592 -0.148258 -0.646401 0.284204
6.50852 7.79974 6.12247 0.003522 -0.005902 -0.010174
6.50813 9.73103 10.17681 0.005323 0.008268 0.014142
0.75924 7.82217 7.52191 0.000422 -0.013458 0.011540
0.76690 9.80680 8.80753 -0.008709 -0.028438 0.011063
6.51669 13.60462 10.28550 -0.012695 -0.030089 -0.000761
0.76919 13.69680 8.94060 -0.002410 0.096032 -0.067438
6.52046 11.75481 6.08445 -0.002784 -0.001995 -0.019284
6.47774 5.79690 10.21380 0.003159 0.001559 0.012859
0.76719 11.78164 7.48433 -0.012211 0.092321 0.096569
0.73126 5.82416 8.83297 0.001998 -0.002416 -0.016737
2.67398 7.78920 0.68310 0.003766 -0.003028 -0.012139
2.67910 9.74384 4.80776 0.000929 0.025679 0.009280
4.59013 7.79308 2.08542 0.003038 0.001398 0.019058
4.59758 9.72059 3.44500 0.006599 -0.028241 0.013215
2.69632 13.65576 4.69221 0.098687 0.068895 -0.024154
4.64945 13.68047 3.36952 -0.014170 -0.074271 -0.000280
2.70156 11.61726 0.73722 -0.002288 0.029561 -0.031272
2.64462 5.80888 4.78829 0.001692 0.006315 0.018409
4.60634 11.65560 2.13931 0.016854 -0.051855 -0.062127
4.56137 5.80511 3.40405 0.001811 0.006551 -0.019177
2.67148 7.79162 6.12168 0.003298 0.000370 -0.019950
2.68521 9.73294 10.18231 -0.007531 0.009234 0.020810
4.58964 7.80747 7.51288 0.000765 0.001220 0.019151
4.59596 9.78418 8.80192 -0.000110 0.009260 -0.014325
2.69315 13.59829 10.30578 -0.089820 -0.065459 0.020750
4.59281 13.68217 8.92305 -0.049527 -0.253903 0.116419
2.68787 11.72919 6.09515 -0.012546 0.074427 -0.014772
2.64658 5.79711 10.21546 0.000798 0.000685 0.013746
4.60494 11.76796 7.48828 0.010135 0.009584 0.072226
4.56167 5.81581 8.83181 0.001891 -0.002619 -0.017599
4.62745 16.71039 8.06223 -0.088019 -0.058522 -0.160159
2.66034 15.01008 5.66145 0.161238 0.751476 -0.190087
0.86164 14.93453 2.28105 -0.040432 0.063532 -0.029171
2.56153 4.50674 5.86020 0.003647 0.002932 -0.006818
0.64374 4.48745 2.34051 0.000838 -0.001752 0.006400
2.78218 14.92272 0.50305 0.005547 0.020923 0.049591
0.93028 15.21541 8.36024 -0.225569 1.252918 -0.966589
2.56087 4.49127 0.44523 0.000655 -0.004714 -0.006898
0.64663 4.53977 7.74030 0.001118 -0.005365 0.004059
6.59320 15.02213 5.77069 0.018871 0.074493 0.014257
4.71461 14.96107 2.28052 -0.068160 0.061818 0.021693
6.39163 4.51645 5.86442 0.002581 -0.001558 -0.007633
4.47822 4.49662 2.33960 0.001725 0.000526 0.006969
6.60976 14.93814 0.47399 -0.090635 0.030805 0.089694
4.54020 15.08423 8.04581 0.100548 0.393576 0.005072
6.39315 4.49146 0.44399 0.000872 -0.002442 -0.007740
4.47657 4.52778 7.74353 0.002314 -0.006346 0.006493
0.09672 15.03885 1.62621 0.017402 -0.033104 0.012275
7.15204 4.43409 6.51680 0.001340 0.008036 -0.001303
1.40261 4.39876 1.68885 0.001032 0.006799 -0.000224
2.01267 15.03690 1.15226 0.054822 -0.026460 -0.069491
0.50861 15.88111 7.72350 0.438189 -1.392949 1.094206
7.15164 4.40262 1.09629 0.001063 0.004831 -0.001548
1.40902 4.44726 7.09154 -0.000421 0.005889 0.000438
7.26826 15.73273 5.72295 -0.165024 -0.092516 -0.159016
3.93990 15.05627 1.63105 0.027460 -0.051462 0.065214
3.32067 4.42258 6.51338 0.003166 0.009358 -0.002695
5.23672 4.40671 1.68753 0.000908 0.008173 0.000723
5.84729 15.03865 1.13659 0.068761 -0.000280 -0.072026
3.32003 4.40387 1.09679 -0.000704 0.006647 0.000046
5.23804 4.44129 7.09273 0.001388 0.003897 -0.000088
3.37750 18.97138 7.03849 -0.113011 0.045802 0.116010
3.53960 17.37590 6.86949 0.123746 -0.174161 -0.458954
6.13014 17.18334 7.80367 -0.220289 -0.012269 0.042546
2.42686 17.19140 4.16238 -0.135093 -0.127416 -0.008171
4.18380 17.24677 9.50269 0.098746 -0.073727 -0.345915
1.00770 16.88700 6.19987 0.024619 0.168762 -0.080209
3.32548 19.92168 7.18053 -0.079933 0.541994 0.137054
4.38140 17.99154 5.42135 0.311141 -0.503657 0.485303
-----------------------------------------------------------------------------------
total drift: 0.056650 0.022281 0.075943
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.8011468783 eV
energy without entropy= -444.7793076129 energy(sigma->0) = -444.79386712
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.706
2 0.723 0.928 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.704 0.923 0.162 1.789
6 0.708 0.932 0.153 1.793
7 0.725 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.725 0.940 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.618 0.914 0.456 1.987
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.924 0.057 1.706
15 0.723 0.920 0.060 1.703
16 0.711 0.930 0.151 1.792
17 0.703 0.917 0.177 1.797
18 0.725 0.923 0.056 1.704
19 0.706 0.918 0.148 1.772
20 0.725 0.918 0.055 1.698
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.928 0.061 1.712
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.719
26 0.706 0.915 0.159 1.780
27 0.709 0.922 0.151 1.782
28 0.725 0.940 0.059 1.725
29 0.706 0.915 0.148 1.769
30 0.726 0.937 0.059 1.722
31 0.706 0.916 0.148 1.770
32 0.725 0.928 0.057 1.709
33 0.723 0.929 0.062 1.714
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.706
36 0.710 0.928 0.151 1.789
37 0.705 0.917 0.163 1.784
38 0.724 0.924 0.057 1.704
39 0.706 0.918 0.148 1.772
40 0.724 0.919 0.056 1.698
41 0.706 0.916 0.148 1.770
42 0.622 0.940 0.476 2.038
43 1.239 2.955 0.005 4.199
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.233 2.951 0.007 4.191
49 1.247 2.931 0.009 4.187
50 1.246 2.933 0.009 4.188
51 1.244 2.942 0.010 4.196
52 1.246 2.935 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.932 0.009 4.189
56 1.238 2.969 0.005 4.212
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
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 0.134 0.005 0.000 0.139
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 0.153
67 0.135 0.006 0.000 0.141
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 0.138 0.007 0.001 0.146
74 1.016 2.027 0.009 3.052
75 1.474 3.749 0.006 5.228
76 1.476 3.747 0.006 5.230
77 1.476 3.742 0.006 5.223
78 1.471 3.756 0.005 5.231
79 1.471 3.753 0.007 5.230
80 1.499 3.597 0.003 5.099
--------------------------------------------------
tot 61.80 110.30 4.97 177.07
total amount of memory used by VASP MPI-rank0 810209. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9194. 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): 781.516
User time (sec): 779.684
System time (sec): 1.832
Elapsed time (sec): 781.521
Maximum memory used (kb): 1574716.
Average memory used (kb): N/A
Minor page faults: 176625
Major page faults: 0
Voluntary context switches: 8367