iterations/neb0_image02_iter58_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 21:10:33
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.855 0.541 0.436- 51 1.65 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.69 9 2.35 5 2.35 26 2.35
7 0.851 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.337 0.656 0.526- 76 1.60 78 1.62 43 1.63 74 1.68
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.37
16 0.851 0.537 0.949- 55 1.69 17 2.35 37 2.35 7 2.36
17 0.101 0.541 0.824- 48 1.66 16 2.35 36 2.35 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.37 15 2.37 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.348 0.385 0.445- 32 2.35 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.355 0.539 0.432- 43 1.66 6 2.35 27 2.36 38 2.38
27 0.607 0.538 0.308- 52 1.68 26 2.36 5 2.36 30 2.36
28 0.350 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.193- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.349 0.536 0.951- 47 1.68 37 2.35 28 2.35 17 2.35
37 0.598 0.538 0.826- 56 1.65 36 2.35 16 2.35 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.599 0.658 0.743- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.356 0.592 0.520- 11 1.63 26 1.66
44 0.111 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.120 0.598 0.748- 63 0.98 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.522- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.594 0.593 0.744- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.021 0.622 0.739- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.941 0.621 0.519- 51 0.98
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.452 0.724 0.642- 74 1.04
74 0.459 0.683 0.639- 73 1.04 11 1.68 42 1.69
75 0.800 0.674 0.720- 42 1.61
76 0.376 0.681 0.393- 11 1.60
77 0.561 0.680 0.878- 42 1.60
78 0.131 0.668 0.542- 11 1.62
79 0.442 0.792 0.653- 80 1.64
80 0.575 0.784 0.536- 79 1.64
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848313860 0.307002430 0.063208660
0.848519750 0.385219440 0.444848460
0.098200420 0.306933080 0.193150170
0.098296150 0.383213010 0.318032410
0.854810480 0.540888540 0.435812690
0.102764940 0.537211160 0.307857870
0.850644290 0.458559610 0.064698650
0.844806870 0.229145750 0.442075860
0.099277170 0.458357790 0.192999980
0.094729330 0.228414340 0.314190820
0.336687170 0.656070000 0.525644090
0.848591170 0.307577760 0.564534020
0.849291000 0.383594040 0.939031250
0.098722940 0.307962420 0.693518030
0.099240000 0.386053820 0.812168160
0.850977940 0.537309260 0.948973320
0.100847330 0.541230000 0.823606900
0.850095640 0.464010440 0.562931880
0.844816560 0.228363890 0.942589010
0.098829980 0.464818000 0.693259560
0.094935110 0.229208530 0.814953930
0.348085470 0.306907710 0.063240060
0.348497640 0.385090040 0.444536040
0.598185550 0.306925520 0.193001360
0.598714210 0.383276590 0.317804860
0.354580670 0.538610850 0.432305520
0.606502440 0.537538840 0.307838570
0.349607320 0.458020060 0.066634800
0.344792870 0.229058350 0.442001520
0.601279830 0.458532600 0.192593270
0.594757410 0.228449560 0.314158380
0.348508050 0.307545220 0.564233850
0.348942940 0.383482990 0.939338590
0.598434020 0.307708540 0.693385620
0.599071100 0.385505240 0.812414720
0.348609690 0.536442860 0.951306180
0.597949890 0.538301660 0.825681770
0.348743120 0.463337250 0.563688030
0.344819050 0.228321370 0.942690420
0.599558770 0.463624470 0.692178180
0.594763590 0.229126330 0.814931700
0.599382470 0.657680340 0.743192910
0.355958570 0.592164090 0.520025040
0.111313830 0.589713040 0.212466200
0.333972460 0.177802670 0.541300750
0.083726860 0.176735930 0.216036960
0.361968810 0.588756730 0.046585420
0.120306810 0.597842740 0.748493760
0.333838870 0.176728380 0.041040270
0.084018120 0.178259810 0.714768400
0.848151510 0.594621980 0.522466570
0.613924380 0.589662620 0.211554770
0.833831770 0.177948410 0.541538710
0.583904840 0.176767110 0.216006980
0.861548110 0.589740240 0.044398020
0.593799000 0.593404720 0.744211730
0.833913780 0.176778750 0.040983570
0.583900170 0.178137900 0.714901280
0.011626130 0.593212910 0.152057210
0.933082650 0.174699360 0.601737080
0.182685450 0.173294760 0.155811420
0.262045310 0.593494400 0.106225980
0.021321800 0.621819870 0.738687360
0.932835480 0.173379260 0.101271000
0.183336690 0.174846210 0.654671400
0.941038890 0.621362470 0.518546960
0.512790310 0.593381470 0.152284850
0.433150220 0.174498200 0.601517570
0.682835120 0.173370500 0.155744350
0.761722920 0.593747400 0.104766790
0.432775450 0.173332830 0.101302110
0.683206310 0.174821430 0.654759670
0.452387170 0.723920520 0.641883530
0.458877850 0.682760390 0.638768500
0.800466450 0.673760410 0.720300470
0.376329340 0.680581130 0.392752380
0.560764640 0.680185110 0.878497740
0.130600980 0.668401830 0.541708560
0.442061530 0.792216920 0.652754750
0.574839800 0.783652060 0.536181230
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)
0.84831386 0.30700243 0.06320866
0.84851975 0.38521944 0.44484846
0.09820042 0.30693308 0.19315017
0.09829615 0.38321301 0.31803241
0.85481048 0.54088854 0.43581269
0.10276494 0.53721116 0.30785787
0.85064429 0.45855961 0.06469865
0.84480687 0.22914575 0.44207586
0.09927717 0.45835779 0.19299998
0.09472933 0.22841434 0.31419082
0.33668717 0.65607000 0.52564409
0.84859117 0.30757776 0.56453402
0.84929100 0.38359404 0.93903125
0.09872294 0.30796242 0.69351803
0.09924000 0.38605382 0.81216816
0.85097794 0.53730926 0.94897332
0.10084733 0.54123000 0.82360690
0.85009564 0.46401044 0.56293188
0.84481656 0.22836389 0.94258901
0.09882998 0.46481800 0.69325956
0.09493511 0.22920853 0.81495393
0.34808547 0.30690771 0.06324006
0.34849764 0.38509004 0.44453604
0.59818555 0.30692552 0.19300136
0.59871421 0.38327659 0.31780486
0.35458067 0.53861085 0.43230552
0.60650244 0.53753884 0.30783857
0.34960732 0.45802006 0.06663480
0.34479287 0.22905835 0.44200152
0.60127983 0.45853260 0.19259327
0.59475741 0.22844956 0.31415838
0.34850805 0.30754522 0.56423385
0.34894294 0.38348299 0.93933859
0.59843402 0.30770854 0.69338562
0.59907110 0.38550524 0.81241472
0.34860969 0.53644286 0.95130618
0.59794989 0.53830166 0.82568177
0.34874312 0.46333725 0.56368803
0.34481905 0.22832137 0.94269042
0.59955877 0.46362447 0.69217818
0.59476359 0.22912633 0.81493170
0.59938247 0.65768034 0.74319291
0.35595857 0.59216409 0.52002504
0.11131383 0.58971304 0.21246620
0.33397246 0.17780267 0.54130075
0.08372686 0.17673593 0.21603696
0.36196881 0.58875673 0.04658542
0.12030681 0.59784274 0.74849376
0.33383887 0.17672838 0.04104027
0.08401812 0.17825981 0.71476840
0.84815151 0.59462198 0.52246657
0.61392438 0.58966262 0.21155477
0.83383177 0.17794841 0.54153871
0.58390484 0.17676711 0.21600698
0.86154811 0.58974024 0.04439802
0.59379900 0.59340472 0.74421173
0.83391378 0.17677875 0.04098357
0.58390017 0.17813790 0.71490128
0.01162613 0.59321291 0.15205721
0.93308265 0.17469936 0.60173708
0.18268545 0.17329476 0.15581142
0.26204531 0.59349440 0.10622598
0.02132180 0.62181987 0.73868736
0.93283548 0.17337926 0.10127100
0.18333669 0.17484621 0.65467140
0.94103889 0.62136247 0.51854696
0.51279031 0.59338147 0.15228485
0.43315022 0.17449820 0.60151757
0.68283512 0.17337050 0.15574435
0.76172292 0.59374740 0.10476679
0.43277545 0.17333283 0.10130211
0.68320631 0.17482143 0.65475967
0.45238717 0.72392052 0.64188353
0.45887785 0.68276039 0.63876850
0.80046645 0.67376041 0.72030047
0.37632934 0.68058113 0.39275238
0.56076464 0.68018511 0.87849774
0.13060098 0.66840183 0.54170856
0.44206153 0.79221692 0.65275475
0.57483980 0.78365206 0.53618123
position of ions in cartesian coordinates (Angst):
6.50071394 7.77520494 0.68500868
6.50229170 9.75614458 4.82093842
0.75251964 7.77344857 2.09321861
0.75325323 9.70532933 3.44659992
6.55049819 13.69865134 4.72301543
0.78749801 13.60551728 3.33633578
6.51857226 11.61357239 0.70115609
6.47383953 5.80339109 4.79089103
0.76077088 11.60846106 2.09159096
0.72592033 5.78486726 3.40496761
2.58006745 16.61576003 5.69654167
6.50283899 7.78977587 6.11800195
6.50820186 9.71497938 10.17652580
0.75652376 7.79951784 7.51583521
0.76048604 9.77727626 8.80167751
6.52112905 13.60800178 10.28427060
0.77280317 13.70729923 8.92564211
6.51436790 11.75162121 6.10063915
6.47391378 5.78358955 10.21508217
0.75734402 11.77207363 7.51303410
0.72749724 5.80498107 8.83186763
2.66741377 7.77280605 0.68534897
2.67057227 9.75286737 4.81755264
4.58395569 7.77325710 2.09160592
4.58800686 9.70693957 3.44413390
2.71718713 13.64096611 4.68500732
4.64768885 13.61381617 3.33612662
2.67907585 11.59990764 0.72213865
2.64218224 5.80117758 4.79008539
4.60766747 11.61288833 2.08718334
4.55768551 5.78575925 3.40461605
2.67065204 7.78895175 6.11474893
2.67398464 9.71216690 10.17985653
4.58585974 7.79308803 7.51440024
4.59074175 9.76338281 8.80434955
2.67143092 13.58605916 10.30955241
4.58214980 13.63313550 8.94812802
2.67245340 11.73457186 6.10883374
2.64238286 5.78251268 10.21618118
4.59447881 11.74184605 7.50131490
4.55773287 5.80289926 8.83162672
4.59312781 16.65654383 8.05417480
2.72774612 14.99726618 5.63564656
0.85300901 14.93519039 2.30255145
2.55926436 4.50306598 5.86621697
0.64160730 4.47604951 2.34124871
2.77380319 14.91097070 0.50485831
0.92192312 15.14108480 8.11162149
2.55824064 4.47585830 0.44476408
0.64383926 4.51464360 7.74613099
6.49946984 15.05951519 5.66210606
4.70456392 14.93391345 2.29267405
6.38973624 4.50675702 5.86879580
4.47452118 4.47683918 2.34092380
6.60212932 14.93587927 0.48115289
4.55034112 15.02868662 8.06521601
6.39036469 4.47713398 0.44414960
4.47448539 4.51155608 7.74757105
0.08909220 15.02382880 1.64788352
7.15030566 4.42447093 6.52118119
1.39993687 4.38889775 1.68856887
2.00807942 15.03095787 1.15119856
0.16339109 15.74833439 8.00534698
7.14841157 4.39103781 1.09750016
1.40492739 4.42819008 7.09484418
7.21127512 15.73675019 5.61962823
3.92956342 15.02809779 1.65035051
3.31927345 4.41937631 6.51880230
5.23263381 4.39081596 1.68784201
5.83715891 15.03736540 1.13538494
3.31640155 4.38986192 1.09783730
5.23547827 4.42756250 7.09580078
3.46668812 18.33415587 6.95625870
3.51642685 17.29172619 6.92250031
6.13405445 17.06379090 7.80608347
2.88384937 17.23653381 4.25635966
4.29719551 17.22650413 9.52050842
1.00080837 16.92807843 5.87063651
3.38756171 20.06384416 7.07407294
4.40505487 19.84692880 5.81073540
--------------------------------------------------------------------------------------------------------
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 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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 2352
Maximum index for augmentation-charges 4214 (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) : 0.2096650E+04 (-0.1159945E+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 = 22047.08544806
-Hartree energ DENC = -36230.34683519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77808912
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02470876
eigenvalues EBANDS = -529.97860331
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.65016032 eV
energy without entropy = 2096.62545156 energy(sigma->0) = 2096.64192407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2140
total energy-change (2. order) :-0.2235826E+04 (-0.2148242E+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 = 22047.08544806
-Hartree energ DENC = -36230.34683519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77808912
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00541941
eigenvalues EBANDS = -2765.78547244
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.17599815 eV
energy without entropy = -139.18141757 energy(sigma->0) = -139.17780462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3227298E+03 (-0.3190908E+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 = 22047.08544806
-Hartree energ DENC = -36230.34683519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77808912
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01363034
eigenvalues EBANDS = -3088.52348799
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.90580278 eV
energy without entropy = -461.91943312 energy(sigma->0) = -461.91034623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1356779E+02 (-0.1328003E+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 = 22047.08544806
-Hartree energ DENC = -36230.34683519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77808912
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02084161
eigenvalues EBANDS = -3102.05680599
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.47359272 eV
energy without entropy = -475.45275112 energy(sigma->0) = -475.46664552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.5295724E+00 (-0.5291636E+00)
number of electron 325.9999609 magnetization
augmentation part 12.3518758 magnetization
Broyden mixing:
rms(total) = 0.43405E+01 rms(broyden)= 0.43375E+01
rms(prec ) = 0.45468E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.08544806
-Hartree energ DENC = -36230.34683519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77808912
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02334198
eigenvalues EBANDS = -3102.58387800
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.00316511 eV
energy without entropy = -475.97982313 energy(sigma->0) = -475.99538445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1876071E+02 (-0.1974625E+02)
number of electron 325.9999693 magnetization
augmentation part 7.8784561 magnetization
Broyden mixing:
rms(total) = 0.41151E+01 rms(broyden)= 0.41132E+01
rms(prec ) = 0.45145E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5388
0.5388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.08544806
-Hartree energ DENC = -36616.67927173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.11909218
PAW double counting = 19960.99937297 -19292.63182684
entropy T*S EENTRO = 0.02047537
eigenvalues EBANDS = -2718.03762348
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.24245926 eV
energy without entropy = -457.26293463 energy(sigma->0) = -457.24928438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.5179387E+01 (-0.4222026E+01)
number of electron 325.9999647 magnetization
augmentation part 9.6065325 magnetization
Broyden mixing:
rms(total) = 0.22012E+01 rms(broyden)= 0.21986E+01
rms(prec ) = 0.23422E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7622
1.1617 0.3627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.08544806
-Hartree energ DENC = -36655.79697648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.52342039
PAW double counting = 23581.81549182 -22911.40554372
entropy T*S EENTRO = -0.02000530
eigenvalues EBANDS = -2674.14678116
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.06307217 eV
energy without entropy = -452.04306688 energy(sigma->0) = -452.05640374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.6706664E+01 (-0.9781085E+00)
number of electron 325.9999645 magnetization
augmentation part 9.2047668 magnetization
Broyden mixing:
rms(total) = 0.10700E+01 rms(broyden)= 0.10640E+01
rms(prec ) = 0.10984E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9176
1.4621 0.9233 0.3673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.08544806
-Hartree energ DENC = -36700.47118969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.36911153
PAW double counting = 29097.88057932 -28428.42146066
entropy T*S EENTRO = -0.04489964
eigenvalues EBANDS = -2626.63587153
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35640839 eV
energy without entropy = -445.31150875 energy(sigma->0) = -445.34144184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.5805783E+00 (-0.4454223E+00)
number of electron 325.9999626 magnetization
augmentation part 9.0214253 magnetization
Broyden mixing:
rms(total) = 0.82314E+00 rms(broyden)= 0.81906E+00
rms(prec ) = 0.84798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9053
1.6001 0.3799 0.8171 0.8241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.08544806
-Hartree energ DENC = -36728.05578711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.75438324
PAW double counting = 32648.24685764 -31979.08813057
entropy T*S EENTRO = -0.00691471
eigenvalues EBANDS = -2601.59356080
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77583006 eV
energy without entropy = -444.76891535 energy(sigma->0) = -444.77352515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.3478753E+00 (-0.3042342E+00)
number of electron 325.9999644 magnetization
augmentation part 9.3135841 magnetization
Broyden mixing:
rms(total) = 0.34793E+00 rms(broyden)= 0.34212E+00
rms(prec ) = 0.39191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0102
2.1899 0.9426 0.9426 0.3867 0.5891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.08544806
-Hartree energ DENC = -36743.31591681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.04205708
PAW double counting = 33727.66983994 -33058.40127694
entropy T*S EENTRO = -0.06304833
eigenvalues EBANDS = -2587.32693194
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42795473 eV
energy without entropy = -444.36490640 energy(sigma->0) = -444.40693862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1811018E+00 (-0.1649154E+00)
number of electron 325.9999637 magnetization
augmentation part 8.9675672 magnetization
Broyden mixing:
rms(total) = 0.50314E+00 rms(broyden)= 0.49907E+00
rms(prec ) = 0.53535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0184
2.2969 1.3902 0.9890 0.3988 0.5178 0.5178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.08544806
-Hartree energ DENC = -36755.87897139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04477929
PAW double counting = 35158.33998401 -34489.13425899
entropy T*S EENTRO = 0.01573870
eigenvalues EBANDS = -2576.96365043
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.60905655 eV
energy without entropy = -444.62479525 energy(sigma->0) = -444.61430278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2618107E+00 (-0.2624380E-01)
number of electron 325.9999640 magnetization
augmentation part 9.1014291 magnetization
Broyden mixing:
rms(total) = 0.10787E+00 rms(broyden)= 0.10570E+00
rms(prec ) = 0.11155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0444
2.2288 1.9391 0.8296 0.8296 0.3997 0.5420 0.5420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.08544806
-Hartree energ DENC = -36760.33221842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21735306
PAW double counting = 35152.40077088 -34482.97292716
entropy T*S EENTRO = -0.02332965
eigenvalues EBANDS = -2572.60421682
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34724583 eV
energy without entropy = -444.32391619 energy(sigma->0) = -444.33946929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2873374E-01 (-0.7375167E-02)
number of electron 325.9999640 magnetization
augmentation part 9.1845016 magnetization
Broyden mixing:
rms(total) = 0.10471E+00 rms(broyden)= 0.10310E+00
rms(prec ) = 0.11488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0683
2.2827 2.0250 0.9239 0.9239 0.8899 0.3961 0.5526 0.5526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.08544806
-Hartree energ DENC = -36759.90031228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17277825
PAW double counting = 35007.01626422 -34337.44670600
entropy T*S EENTRO = -0.02807728
eigenvalues EBANDS = -2573.15724876
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37597958 eV
energy without entropy = -444.34790230 energy(sigma->0) = -444.36662049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1205649E-02 (-0.2090642E-02)
number of electron 325.9999639 magnetization
augmentation part 9.1391777 magnetization
Broyden mixing:
rms(total) = 0.25821E-01 rms(broyden)= 0.24677E-01
rms(prec ) = 0.27364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1215
2.4272 2.4272 1.0873 1.0873 0.7916 0.7916 0.3959 0.5425 0.5425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.08544806
-Hartree energ DENC = -36760.45124379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28130948
PAW double counting = 34986.34248890 -34316.79162588
entropy T*S EENTRO = -0.01947637
eigenvalues EBANDS = -2572.70354854
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37477393 eV
energy without entropy = -444.35529756 energy(sigma->0) = -444.36828181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.4689036E-02 (-0.5619916E-03)
number of electron 325.9999639 magnetization
augmentation part 9.1445820 magnetization
Broyden mixing:
rms(total) = 0.11424E-01 rms(broyden)= 0.11400E-01
rms(prec ) = 0.14097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1307
2.5277 2.5277 1.3818 0.8246 0.8246 0.8647 0.8647 0.3959 0.5477 0.5477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.08544806
-Hartree energ DENC = -36760.99682392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30830343
PAW double counting = 34930.67101713 -34261.10031919
entropy T*S EENTRO = -0.01909432
eigenvalues EBANDS = -2572.20986836
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37946296 eV
energy without entropy = -444.36036864 energy(sigma->0) = -444.37309819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2338390E-02 (-0.9835266E-04)
number of electron 325.9999639 magnetization
augmentation part 9.1448351 magnetization
Broyden mixing:
rms(total) = 0.67648E-02 rms(broyden)= 0.67607E-02
rms(prec ) = 0.91752E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1922
2.9560 2.3510 1.9514 0.9234 0.9234 0.8558 0.8558 0.8133 0.3959 0.5439
0.5439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.08544806
-Hartree energ DENC = -36761.81539282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34471698
PAW double counting = 34911.62348816 -34242.04690338
entropy T*S EENTRO = -0.01906819
eigenvalues EBANDS = -2571.43596437
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38180135 eV
energy without entropy = -444.36273316 energy(sigma->0) = -444.37544529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2646117E-02 (-0.6581042E-04)
number of electron 325.9999639 magnetization
augmentation part 9.1400249 magnetization
Broyden mixing:
rms(total) = 0.91500E-02 rms(broyden)= 0.90986E-02
rms(prec ) = 0.10425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2064
3.0080 2.5110 1.9400 1.1066 0.9239 0.9239 0.9392 0.8179 0.8179 0.3959
0.5466 0.5466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.08544806
-Hartree energ DENC = -36762.63003703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37549970
PAW double counting = 34911.12987319 -34241.55753262
entropy T*S EENTRO = -0.01954552
eigenvalues EBANDS = -2570.65002746
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38444747 eV
energy without entropy = -444.36490196 energy(sigma->0) = -444.37793230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1602966E-02 (-0.2113980E-04)
number of electron 325.9999639 magnetization
augmentation part 9.1439143 magnetization
Broyden mixing:
rms(total) = 0.27726E-02 rms(broyden)= 0.27296E-02
rms(prec ) = 0.41485E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
3.2548 2.5065 2.5065 1.2915 1.2915 0.9338 0.9338 0.3959 0.5461 0.5461
0.8328 0.8328 0.7915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.08544806
-Hartree energ DENC = -36762.89979601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37006206
PAW double counting = 34904.70833193 -34235.13388862
entropy T*S EENTRO = -0.01914881
eigenvalues EBANDS = -2570.37893325
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38605044 eV
energy without entropy = -444.36690162 energy(sigma->0) = -444.37966750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2383973E-02 (-0.3674459E-04)
number of electron 325.9999639 magnetization
augmentation part 9.1446995 magnetization
Broyden mixing:
rms(total) = 0.22402E-02 rms(broyden)= 0.22357E-02
rms(prec ) = 0.28990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2571
3.4256 2.5081 2.5081 1.2964 0.3959 0.5462 0.5462 0.9337 0.9337 0.8418
0.8418 0.9801 0.9801 0.8617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.08544806
-Hartree energ DENC = -36763.43956492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37934724
PAW double counting = 34911.68389642 -34242.11194972
entropy T*S EENTRO = -0.01912970
eigenvalues EBANDS = -2569.84835599
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38843441 eV
energy without entropy = -444.36930471 energy(sigma->0) = -444.38205784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.5282963E-03 (-0.6046966E-05)
number of electron 325.9999639 magnetization
augmentation part 9.1443823 magnetization
Broyden mixing:
rms(total) = 0.15228E-02 rms(broyden)= 0.15204E-02
rms(prec ) = 0.19962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3298
3.8148 2.6880 2.4422 1.5447 1.3656 1.3656 0.3959 0.5461 0.5461 0.8663
0.8663 0.8941 0.8941 0.8583 0.8583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.08544806
-Hartree energ DENC = -36763.54309112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37892546
PAW double counting = 34912.28253229 -34242.71010859
entropy T*S EENTRO = -0.01918926
eigenvalues EBANDS = -2569.74535377
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38896271 eV
energy without entropy = -444.36977345 energy(sigma->0) = -444.38256629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.8089276E-03 (-0.1735150E-04)
number of electron 325.9999639 magnetization
augmentation part 9.1445665 magnetization
Broyden mixing:
rms(total) = 0.20900E-02 rms(broyden)= 0.20887E-02
rms(prec ) = 0.22972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3809
4.9560 2.8119 2.5457 1.7695 0.3959 0.9541 0.9541 0.5461 0.5461 1.1302
1.1302 0.8334 0.8334 0.9572 0.9572 0.7735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.08544806
-Hartree energ DENC = -36763.75343811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37898881
PAW double counting = 34914.70058344 -34245.12615162
entropy T*S EENTRO = -0.01916273
eigenvalues EBANDS = -2569.53791370
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38977164 eV
energy without entropy = -444.37060890 energy(sigma->0) = -444.38338406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1883331E-03 (-0.2858335E-05)
number of electron 325.9999639 magnetization
augmentation part 9.1442499 magnetization
Broyden mixing:
rms(total) = 0.12310E-02 rms(broyden)= 0.12283E-02
rms(prec ) = 0.13315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4465
5.8906 2.7090 2.7090 1.9730 1.1140 1.1140 1.2843 1.2843 0.3959 0.5461
0.5461 0.8679 0.8679 0.8770 0.8770 0.7669 0.7669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.08544806
-Hartree energ DENC = -36763.84269784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38074622
PAW double counting = 34915.26873072 -34245.69539844
entropy T*S EENTRO = -0.01920980
eigenvalues EBANDS = -2569.44945310
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38995997 eV
energy without entropy = -444.37075017 energy(sigma->0) = -444.38355670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1053958E-03 (-0.5214110E-05)
number of electron 325.9999639 magnetization
augmentation part 9.1442450 magnetization
Broyden mixing:
rms(total) = 0.86023E-03 rms(broyden)= 0.85868E-03
rms(prec ) = 0.92772E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4746
6.6380 2.9364 2.3331 2.3331 0.9667 0.9667 1.2577 1.2577 0.3959 0.5461
0.5461 0.8534 0.8534 0.9290 0.9290 0.9998 0.9998 0.8005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.08544806
-Hartree energ DENC = -36763.87946662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38045214
PAW double counting = 34914.90628705 -34245.33359298
entropy T*S EENTRO = -0.01921999
eigenvalues EBANDS = -2569.41184724
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39006536 eV
energy without entropy = -444.37084538 energy(sigma->0) = -444.38365870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.5454641E-04 (-0.6770491E-06)
number of electron 325.9999639 magnetization
augmentation part 9.1440230 magnetization
Broyden mixing:
rms(total) = 0.42888E-03 rms(broyden)= 0.42309E-03
rms(prec ) = 0.49247E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4942
6.7920 2.9763 2.4049 2.4049 1.5576 1.5576 0.9921 0.9921 1.2004 0.3959
0.5461 0.5461 0.8610 0.8610 0.9140 0.9140 0.8359 0.8359 0.8016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.08544806
-Hartree energ DENC = -36763.87873950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37912718
PAW double counting = 34914.48627280 -34244.91311561
entropy T*S EENTRO = -0.01925474
eigenvalues EBANDS = -2569.41173232
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39011991 eV
energy without entropy = -444.37086517 energy(sigma->0) = -444.38370166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.5461931E-04 (-0.1005202E-05)
number of electron 325.9999639 magnetization
augmentation part 9.1442614 magnetization
Broyden mixing:
rms(total) = 0.40056E-03 rms(broyden)= 0.39882E-03
rms(prec ) = 0.43377E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4910
6.9698 3.1454 2.3738 2.3738 1.8664 0.9326 0.9326 1.2413 1.2413 0.3959
0.5461 0.5461 1.0377 1.0377 0.9334 0.9334 0.8527 0.8527 0.8136 0.7942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.08544806
-Hartree energ DENC = -36763.89682971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37866124
PAW double counting = 34914.16544692 -34244.59198273
entropy T*S EENTRO = -0.01923072
eigenvalues EBANDS = -2569.39356179
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39017453 eV
energy without entropy = -444.37094381 energy(sigma->0) = -444.38376429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.2310996E-04 (-0.1553553E-06)
number of electron 325.9999639 magnetization
augmentation part 9.1441911 magnetization
Broyden mixing:
rms(total) = 0.29640E-03 rms(broyden)= 0.29610E-03
rms(prec ) = 0.32122E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5544
7.3094 3.4406 2.7044 2.3053 2.3053 1.5281 1.5281 0.9621 0.9621 0.3959
1.0958 1.0958 0.5461 0.5461 0.9140 0.9140 0.8581 0.8581 0.7971 0.7878
0.7878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.08544806
-Hartree energ DENC = -36763.91316039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37908010
PAW double counting = 34914.58633941 -34245.01314468
entropy T*S EENTRO = -0.01923969
eigenvalues EBANDS = -2569.37739466
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39019764 eV
energy without entropy = -444.37095795 energy(sigma->0) = -444.38378441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.2157220E-04 (-0.3606989E-06)
number of electron 325.9999639 magnetization
augmentation part 9.1441740 magnetization
Broyden mixing:
rms(total) = 0.17414E-03 rms(broyden)= 0.17369E-03
rms(prec ) = 0.18623E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5208
7.3426 3.6769 2.7725 2.2595 2.2595 0.9539 0.9539 1.3484 1.3484 1.1120
1.1120 0.3959 0.5461 0.5461 0.8894 0.8894 0.8428 0.8428 0.8752 0.7892
0.8507 0.8507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.08544806
-Hartree energ DENC = -36763.93036082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37945553
PAW double counting = 34914.59878009 -34245.02598834
entropy T*S EENTRO = -0.01923587
eigenvalues EBANDS = -2569.36019208
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39021921 eV
energy without entropy = -444.37098334 energy(sigma->0) = -444.38380726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3182966E-05 (-0.1098544E-06)
number of electron 325.9999639 magnetization
augmentation part 9.1441740 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22047.08544806
-Hartree energ DENC = -36763.92564544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37913623
PAW double counting = 34914.41228838 -34244.83933317
entropy T*S EENTRO = -0.01923957
eigenvalues EBANDS = -2569.36475109
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39022240 eV
energy without entropy = -444.37098282 energy(sigma->0) = -444.38380920
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.5965 2 -89.6372 3 -89.5950 4 -89.6067 5 -89.7280
6 -89.7435 7 -89.4638 8 -89.9403 9 -89.4644 10 -89.9337
11 -90.5284 12 -89.5682 13 -89.6108 14 -89.5751 15 -89.6524
16 -89.7268 17 -89.7325 18 -89.5790 19 -89.9323 20 -89.5897
21 -89.9414 22 -89.5920 23 -89.6443 24 -89.5947 25 -89.6092
26 -89.8681 27 -89.7180 28 -89.4421 29 -89.9413 30 -89.4614
31 -89.9318 32 -89.5719 33 -89.6106 34 -89.5719 35 -89.6492
36 -89.6742 37 -89.8435 38 -89.6011 39 -89.9288 40 -89.6081
41 -89.9383 42 -90.4791 43 -76.5675 44 -76.5947 45 -76.7334
46 -76.7392 47 -76.5186 48 -76.3543 49 -76.7365 50 -76.7361
51 -76.3017 52 -76.5402 53 -76.7309 54 -76.7359 55 -76.5657
56 -76.5200 57 -76.7386 58 -76.7305 59 -39.8055 60 -40.0417
61 -40.0736 62 -39.7479 63 -40.2597 64 -40.0712 65 -40.0433
66 -40.1186 67 -39.7180 68 -40.0464 69 -40.0712 70 -39.7325
71 -40.0710 72 -40.0392 73 -38.5583 74 -68.4032 75 -80.7983
76 -80.5312 77 -80.5380 78 -81.0022 79 -79.9375 80 -79.6737
E-fermi : -0.5657 XC(G=0): -5.5575 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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200 3.3978 -0.00000
201 3.4211 -0.00000
202 3.4256 -0.00000
203 3.4416 -0.00000
204 3.4477 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2788 2.00000
2 -25.1214 2.00000
3 -24.5841 2.00000
4 -24.5357 2.00000
5 -24.0738 2.00000
6 -21.3159 2.00000
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10 -21.2016 2.00000
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14 -20.6526 2.00000
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21 -20.3929 2.00000
22 -20.3565 2.00000
23 -16.4586 2.00000
24 -11.5969 2.00000
25 -11.5844 2.00000
26 -10.9993 2.00000
27 -10.9562 2.00000
28 -10.7852 2.00000
29 -10.6989 2.00000
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31 -10.5770 2.00000
32 -10.5457 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 -24.5844 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 28003.66809-33456.48867 27499.84048 91.99544 -97.90461 -142.75212
Hartree 32437.57908-27186.66249 31513.04514 80.92343 -99.89506 -91.10627
E(xc) -1327.92800 -1329.50055 -1327.32759 0.09514 0.00764 -0.21061
Local -64691.45112 56365.08482-63239.55668 -186.18607 202.33743 210.87000
n-local 897.01490 907.60847 909.54743 -2.51926 1.61151 0.40389
augment -25.90968 -17.50124 -26.36899 1.32744 -0.89410 5.11631
Kinetic 4559.46975 4555.01723 4506.46629 14.02201 -5.91678 16.39115
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0003296 -17.8857672 -19.7972526 -0.3418644 -0.6539662 -1.2876515
in kB -2.2855227 -13.6246118 -15.0806996 -0.2604177 -0.4981635 -0.9808778
external PRESSURE = -10.3302780 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 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.816E+00 0.466E+01 -.153E-04 0.112E-04 0.626E-04
0.121E+02 -.140E+03 -.127E+02 -.124E+02 0.147E+03 0.129E+02 0.302E+00 -.664E+01 -.202E+00 0.479E-04 0.283E-03 -.266E-04
0.174E+02 -.483E+03 -.223E+02 -.181E+02 0.480E+03 0.230E+02 0.695E+00 0.294E+01 -.759E+00 0.102E-03 0.719E-03 -.171E-04
-.208E+03 -.754E+03 -.506E+02 0.249E+03 0.768E+03 0.431E+02 -.411E+02 -.142E+02 0.754E+01 0.747E-04 0.711E-03 -.389E-03
-.426E+02 -.766E+03 0.329E+03 0.520E+02 0.786E+03 -.372E+03 -.927E+01 -.199E+02 0.427E+02 0.251E-03 0.537E-03 0.596E-03
0.477E+02 -.785E+03 -.323E+03 -.568E+02 0.802E+03 0.367E+03 0.904E+01 -.177E+02 -.432E+02 0.187E-04 0.607E-03 -.723E-03
0.198E+03 -.744E+03 0.523E+02 -.238E+03 0.757E+03 -.469E+02 0.401E+02 -.124E+02 -.541E+01 -.304E-03 0.570E-03 0.449E-03
0.157E+03 -.754E+03 -.201E+03 -.166E+03 0.763E+03 0.212E+03 0.925E+01 -.871E+01 -.115E+02 0.135E-02 0.495E-03 -.103E-02
-.189E+03 -.688E+03 0.250E+03 0.200E+03 0.689E+03 -.263E+03 -.103E+02 -.151E+00 0.127E+02 -.900E-03 0.850E-03 0.150E-02
-----------------------------------------------------------------------------------------------
-.707E+02 0.380E+01 0.585E+01 0.284E-13 -.341E-12 -.568E-13 0.708E+02 -.378E+01 -.587E+01 0.394E-03 0.287E-02 0.399E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50071 7.77520 0.68501 -0.000602 0.008433 0.005847
6.50229 9.75614 4.82094 -0.009718 -0.009978 -0.001428
0.75252 7.77345 2.09322 -0.001995 0.002302 -0.000800
0.75325 9.70533 3.44660 -0.012215 -0.015800 0.005058
6.55050 13.69865 4.72302 -0.011386 -0.063193 -0.038417
0.78750 13.60552 3.33634 0.023974 0.006378 0.024297
6.51857 11.61357 0.70116 -0.013165 -0.023022 -0.000137
6.47384 5.80339 4.79089 -0.001329 -0.000187 0.001282
0.76077 11.60846 2.09159 0.009792 -0.032087 0.011259
0.72592 5.78487 3.40497 0.000092 0.007148 -0.004206
2.58007 16.61576 5.69654 -0.029809 0.030899 -0.111329
6.50284 7.78978 6.11800 0.003592 0.005500 -0.003418
6.50820 9.71498 10.17653 0.002930 -0.023099 -0.004703
0.75652 7.79952 7.51584 -0.001567 -0.007226 -0.004933
0.76049 9.77728 8.80168 0.001640 -0.021779 0.003873
6.52113 13.60800 10.28427 0.007384 -0.007164 0.012452
0.77280 13.70730 8.92564 -0.008817 -0.058785 0.031485
6.51437 11.75162 6.10064 -0.007097 -0.009103 -0.000809
6.47391 5.78359 10.21508 0.002091 0.009263 0.002954
0.75734 11.77207 7.51303 -0.004354 0.003141 0.013093
0.72750 5.80498 8.83187 -0.000592 0.002170 -0.002217
2.66741 7.77281 0.68535 0.005785 0.003541 0.002595
2.67057 9.75287 4.81755 0.005687 -0.026029 -0.026227
4.58396 7.77326 2.09161 0.003735 0.011899 0.005112
4.58801 9.70694 3.44413 0.013648 -0.006440 -0.004618
2.71719 13.64097 4.68501 -0.001752 0.046585 0.048437
4.64769 13.61382 3.33613 -0.027724 0.019989 0.018576
2.67908 11.59991 0.72214 0.010682 -0.008803 -0.010769
2.64218 5.80118 4.79009 0.004373 -0.001090 0.000293
4.60767 11.61289 2.08718 -0.007415 -0.000597 0.022842
4.55769 5.78576 3.40462 0.003461 0.006487 -0.006521
2.67065 7.78895 6.11475 -0.000299 -0.019261 0.008413
2.67398 9.71217 10.17986 -0.003634 -0.011922 0.004432
4.58586 7.79309 7.51440 0.003803 -0.013699 -0.005345
4.59074 9.76338 8.80435 -0.001387 -0.014830 0.012702
2.67143 13.58606 10.30955 0.022729 0.002752 0.003418
4.58215 13.63314 8.94813 -0.000715 0.050089 -0.032824
2.67245 11.73457 6.10883 0.008010 0.010160 -0.007745
2.64238 5.78251 10.21618 -0.001684 0.002361 0.004630
4.59448 11.74185 7.50131 0.009540 0.002297 0.018061
4.55773 5.80290 8.83163 0.001040 -0.005772 0.000676
4.59313 16.65654 8.05417 0.056313 -0.061954 0.130055
2.72775 14.99727 5.63565 0.063609 0.006131 -0.041357
0.85301 14.93519 2.30255 -0.005349 -0.016206 0.005815
2.55926 4.50307 5.86622 0.000259 -0.000029 0.006091
0.64161 4.47605 2.34125 0.003336 0.003149 -0.000962
2.77380 14.91097 0.50486 0.009383 -0.010452 0.007032
0.92192 15.14108 8.11162 -0.054241 0.047823 -0.009164
2.55824 4.47586 0.44476 0.001794 -0.002729 0.002338
0.64384 4.51464 7.74613 0.001289 0.002652 -0.001844
6.49947 15.05952 5.66211 0.077678 0.136904 0.014230
4.70456 14.93391 2.29267 0.004430 -0.026898 0.013935
6.38974 4.50676 5.86880 0.002937 0.000092 0.003490
4.47452 4.47684 2.34092 0.003027 0.001826 0.000243
6.60213 14.93588 0.48115 0.011319 -0.008703 -0.011247
4.55034 15.02869 8.06522 -0.047907 0.085398 -0.013085
6.39036 4.47713 0.44415 0.002668 0.004308 -0.000213
4.47449 4.51156 7.74757 0.001401 -0.004974 -0.003208
0.08909 15.02383 1.64788 -0.011278 0.020966 -0.004778
7.15031 4.42447 6.52118 0.001241 -0.000921 -0.000158
1.39994 4.38890 1.68857 0.000549 0.000893 0.002622
2.00808 15.03096 1.15120 -0.005693 -0.002111 0.000213
0.16339 15.74833 8.00535 -0.032021 -0.003586 0.007749
7.14841 4.39104 1.09750 -0.001102 0.000408 -0.002345
1.40493 4.42819 7.09484 0.000888 0.001352 0.002422
7.21128 15.73675 5.61963 -0.109387 -0.082167 -0.006441
3.92956 15.02810 1.65035 0.000790 0.009519 0.002829
3.31927 4.41938 6.51880 0.001717 0.002256 0.000465
5.23263 4.39082 1.68784 -0.000803 -0.000526 0.002457
5.83716 15.03737 1.13538 -0.009288 0.007638 0.000798
3.31640 4.38986 1.09784 0.000752 -0.000059 -0.001030
5.23548 4.42756 7.09580 0.000974 -0.000609 0.001303
3.46669 18.33416 6.95626 -0.017218 -0.025488 -0.006416
3.51643 17.29173 6.92250 -0.012939 -0.000725 0.010602
6.13405 17.06379 7.80608 -0.002855 -0.012820 -0.015852
2.88385 17.23653 4.25636 0.095587 -0.060567 0.031606
4.29720 17.22650 9.52051 -0.012599 -0.062929 -0.086857
1.00081 16.92808 5.87064 -0.063227 0.015058 0.021641
3.38756 20.06384 7.07407 0.025608 0.038306 -0.035800
4.40505 19.84693 5.81074 0.021631 0.148245 -0.022518
-----------------------------------------------------------------------------------
total drift: 0.035291 0.028118 -0.017478
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3902223951 eV
energy without entropy= -444.3709828224 energy(sigma->0) = -444.38380920
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.057 1.705
2 0.723 0.925 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.704 0.927 0.165 1.796
6 0.709 0.930 0.151 1.790
7 0.725 0.941 0.060 1.726
8 0.706 0.915 0.148 1.769
9 0.725 0.942 0.060 1.728
10 0.706 0.917 0.148 1.771
11 0.628 0.955 0.484 2.067
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.707
15 0.724 0.922 0.060 1.706
16 0.709 0.930 0.151 1.791
17 0.705 0.926 0.164 1.794
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.148 1.771
20 0.726 0.918 0.055 1.699
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.926 0.061 1.710
24 0.724 0.924 0.057 1.705
25 0.723 0.930 0.062 1.715
26 0.705 0.918 0.164 1.786
27 0.709 0.927 0.151 1.788
28 0.725 0.943 0.060 1.728
29 0.706 0.915 0.148 1.770
30 0.725 0.939 0.059 1.724
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.925 0.061 1.709
36 0.709 0.933 0.152 1.795
37 0.704 0.921 0.167 1.792
38 0.724 0.923 0.056 1.704
39 0.706 0.918 0.148 1.772
40 0.724 0.922 0.056 1.702
41 0.706 0.916 0.148 1.770
42 0.627 0.954 0.484 2.066
43 1.236 2.975 0.005 4.216
44 1.247 2.934 0.009 4.190
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 4.192
48 1.245 2.941 0.010 4.197
49 1.247 2.931 0.009 4.187
50 1.247 2.932 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 2.931 0.009 4.187
55 1.247 2.933 0.009 4.190
56 1.235 2.977 0.005 4.217
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
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 0.148 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 0.145 0.006 0.000 0.151
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 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 0.144 0.004 0.000 0.148
74 0.960 2.265 0.008 3.233
75 1.472 3.753 0.005 5.230
76 1.474 3.750 0.006 5.230
77 1.474 3.749 0.006 5.229
78 1.471 3.757 0.005 5.233
79 1.503 3.557 0.004 5.064
80 1.505 3.545 0.004 5.054
--------------------------------------------------
tot 61.82 110.41 5.01 177.24
total amount of memory used by VASP MPI-rank0 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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): 762.774
User time (sec): 760.974
System time (sec): 1.800
Elapsed time (sec): 763.162
Maximum memory used (kb): 1592240.
Average memory used (kb): N/A
Minor page faults: 172373
Major page faults: 0
Voluntary context switches: 9298