./iterations/neb0_image02_iter67_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 23:11:03
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.33 2 2.36 23 2.36 3 2.36
5 0.855 0.541 0.436- 51 1.65 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.69 9 2.36 5 2.36 26 2.36
7 0.851 0.458 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 2.33 6 2.36 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 0.336 0.656 0.526- 76 1.60 78 1.62 43 1.62 74 1.69
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 15 2.36 35 2.36 1 2.36
14 0.099 0.308 0.693- 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 7 2.36 37 2.36
17 0.101 0.541 0.824- 48 1.66 16 2.35 36 2.36 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 0.349 0.385 0.444- 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 0.354 0.539 0.433- 43 1.65 6 2.36 27 2.36 38 2.38
27 0.606 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 0.602 0.459 0.193- 25 2.34 7 2.36 27 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 0.307 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 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.349 0.536 0.952- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.598 0.538 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.38 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 2.38 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 0.744- 77 1.60 75 1.61 56 1.62 74 1.69
43 0.356 0.592 0.520- 11 1.62 26 1.65
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 0.119 0.598 0.749- 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 0.523- 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 0.593 0.594 0.744- 42 1.62 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 0.011 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 0.594 0.106- 47 1.01
63 0.020 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 0.940 0.621 0.518- 51 0.98
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.175 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 0.451 0.724 0.643- 74 1.04
74 0.458 0.683 0.639- 73 1.04 11 1.69 42 1.69
75 0.800 0.674 0.720- 42 1.61
76 0.378 0.680 0.393- 11 1.60
77 0.560 0.680 0.879- 42 1.60
78 0.129 0.668 0.542- 11 1.62
79 0.444 0.792 0.651- 80 1.63
80 0.576 0.785 0.534- 79 1.63
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)
0.848349930 0.307070240 0.063248290
0.848406270 0.385212210 0.444823690
0.098241400 0.306969770 0.193197620
0.098141390 0.383173210 0.318175670
0.854805960 0.540829730 0.435862940
0.102893440 0.537135530 0.307855370
0.850702000 0.458449680 0.064765510
0.844871350 0.229167860 0.442101340
0.099273330 0.458198210 0.193010450
0.094786630 0.228450160 0.314185590
0.335615720 0.656185650 0.525525310
0.848688070 0.307616380 0.564545410
0.849421030 0.383584970 0.938966510
0.098772180 0.307982350 0.693490050
0.099213180 0.385992120 0.812200680
0.851145010 0.537258070 0.949316830
0.100980870 0.541210440 0.824000000
0.849993520 0.463941320 0.562906490
0.844901130 0.228414820 0.942595070
0.098759830 0.464733660 0.693312670
0.095005810 0.229258240 0.814909930
0.348167490 0.306924440 0.063265940
0.348614330 0.384936660 0.444214450
0.598250080 0.307017470 0.193108180
0.598893460 0.383354610 0.317777450
0.354366000 0.538803200 0.432838300
0.606207170 0.537539630 0.308008560
0.349774430 0.457893530 0.066862640
0.344869790 0.229082970 0.442008750
0.601517160 0.458502370 0.192546330
0.594842350 0.228484820 0.314152100
0.348540760 0.307498340 0.564296190
0.348856140 0.383459590 0.939327270
0.598506620 0.307644950 0.693304700
0.599133250 0.385375590 0.812621450
0.349422220 0.536396000 0.951531200
0.598458350 0.538471860 0.825453340
0.348800940 0.463223560 0.563616750
0.344857860 0.228336300 0.942716020
0.599652540 0.463533480 0.692427310
0.594802800 0.229111880 0.814930010
0.599410730 0.657636420 0.743698680
0.356125890 0.592388480 0.519940650
0.111082680 0.589651990 0.212472830
0.334032360 0.177838200 0.541337550
0.083818420 0.176766740 0.216046450
0.362055880 0.588736180 0.046817000
0.119342900 0.597926760 0.749023640
0.333925710 0.176735390 0.041052730
0.084096240 0.178296780 0.714761550
0.848086510 0.594548490 0.522611830
0.613953240 0.589646930 0.211728950
0.833918210 0.177961110 0.541543170
0.583988730 0.176789680 0.216029180
0.861623460 0.589807610 0.044393040
0.592969330 0.593555310 0.744363680
0.833981910 0.176814680 0.040966290
0.583977110 0.178127290 0.714883850
0.011457560 0.593341950 0.152055080
0.933161230 0.174700500 0.601729940
0.182755530 0.173304550 0.155825780
0.262001520 0.593552800 0.106298680
0.020228400 0.621784590 0.739001370
0.932879300 0.173386380 0.101248180
0.183414150 0.174861520 0.654682050
0.940381740 0.621449860 0.518067210
0.512850470 0.593467450 0.152487710
0.433241220 0.174521470 0.601512890
0.682893560 0.173381410 0.155764200
0.761654480 0.593803840 0.104605870
0.432855500 0.173344090 0.101312710
0.683290380 0.174822110 0.654756310
0.450900040 0.723650770 0.642556630
0.458384430 0.682594530 0.638955550
0.800154660 0.673666240 0.719613330
0.378254520 0.680382500 0.392890050
0.560245990 0.679742080 0.879010380
0.128922960 0.668096450 0.541617670
0.444230800 0.792263770 0.650809820
0.575993080 0.784661550 0.533776510
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)
0.84834993 0.30707024 0.06324829
0.84840627 0.38521221 0.44482369
0.09824140 0.30696977 0.19319762
0.09814139 0.38317321 0.31817567
0.85480596 0.54082973 0.43586294
0.10289344 0.53713553 0.30785537
0.85070200 0.45844968 0.06476551
0.84487135 0.22916786 0.44210134
0.09927333 0.45819821 0.19301045
0.09478663 0.22845016 0.31418559
0.33561572 0.65618565 0.52552531
0.84868807 0.30761638 0.56454541
0.84942103 0.38358497 0.93896651
0.09877218 0.30798235 0.69349005
0.09921318 0.38599212 0.81220068
0.85114501 0.53725807 0.94931683
0.10098087 0.54121044 0.82400000
0.84999352 0.46394132 0.56290649
0.84490113 0.22841482 0.94259507
0.09875983 0.46473366 0.69331267
0.09500581 0.22925824 0.81490993
0.34816749 0.30692444 0.06326594
0.34861433 0.38493666 0.44421445
0.59825008 0.30701747 0.19310818
0.59889346 0.38335461 0.31777745
0.35436600 0.53880320 0.43283830
0.60620717 0.53753963 0.30800856
0.34977443 0.45789353 0.06686264
0.34486979 0.22908297 0.44200875
0.60151716 0.45850237 0.19254633
0.59484235 0.22848482 0.31415210
0.34854076 0.30749834 0.56429619
0.34885614 0.38345959 0.93932727
0.59850662 0.30764495 0.69330470
0.59913325 0.38537559 0.81262145
0.34942222 0.53639600 0.95153120
0.59845835 0.53847186 0.82545334
0.34880094 0.46322356 0.56361675
0.34485786 0.22833630 0.94271602
0.59965254 0.46353348 0.69242731
0.59480280 0.22911188 0.81493001
0.59941073 0.65763642 0.74369868
0.35612589 0.59238848 0.51994065
0.11108268 0.58965199 0.21247283
0.33403236 0.17783820 0.54133755
0.08381842 0.17676674 0.21604645
0.36205588 0.58873618 0.04681700
0.11934290 0.59792676 0.74902364
0.33392571 0.17673539 0.04105273
0.08409624 0.17829678 0.71476155
0.84808651 0.59454849 0.52261183
0.61395324 0.58964693 0.21172895
0.83391821 0.17796111 0.54154317
0.58398873 0.17678968 0.21602918
0.86162346 0.58980761 0.04439304
0.59296933 0.59355531 0.74436368
0.83398191 0.17681468 0.04096629
0.58397711 0.17812729 0.71488385
0.01145756 0.59334195 0.15205508
0.93316123 0.17470050 0.60172994
0.18275553 0.17330455 0.15582578
0.26200152 0.59355280 0.10629868
0.02022840 0.62178459 0.73900137
0.93287930 0.17338638 0.10124818
0.18341415 0.17486152 0.65468205
0.94038174 0.62144986 0.51806721
0.51285047 0.59346745 0.15248771
0.43324122 0.17452147 0.60151289
0.68289356 0.17338141 0.15576420
0.76165448 0.59380384 0.10460587
0.43285550 0.17334409 0.10131271
0.68329038 0.17482211 0.65475631
0.45090004 0.72365077 0.64255663
0.45838443 0.68259453 0.63895555
0.80015466 0.67366624 0.71961333
0.37825452 0.68038250 0.39289005
0.56024599 0.67974208 0.87901038
0.12892296 0.66809645 0.54161767
0.44423080 0.79226377 0.65080982
0.57599308 0.78466155 0.53377651
position of ions in cartesian coordinates (Angst):
6.50099035 7.77692231 0.68543816
6.50142209 9.75596147 4.82066998
0.75283367 7.77437779 2.09373284
0.75206729 9.70432135 3.44815246
6.55046355 13.69716191 4.72356001
0.78848272 13.60360186 3.33630869
6.51901450 11.61078829 0.70188067
6.47433364 5.80395106 4.79116717
0.76074146 11.60441951 2.09170443
0.72635942 5.78577444 3.40491093
2.57185682 16.61868901 5.69525442
6.50358155 7.79075396 6.11812539
6.50919829 9.71474967 10.17582420
0.75690109 7.80002259 7.51553198
0.76028052 9.77571363 8.80202994
6.52240933 13.60670533 10.28799331
0.77382650 13.70680385 8.92990224
6.51358534 11.74987066 6.10036399
6.47456185 5.78487941 10.21514785
0.75680645 11.76993762 7.51360967
0.72803902 5.80624004 8.83139079
2.66804229 7.77322975 0.68562944
2.67146647 9.74898284 4.81406749
4.58445019 7.77558585 2.09276355
4.58938047 9.70891552 3.44383685
2.71554209 13.64583760 4.69078120
4.64542616 13.61383618 3.33796885
2.68035643 11.59670312 0.72460781
2.64277169 5.80180111 4.79016375
4.60948615 11.61212272 2.08667464
4.55833641 5.78665225 3.40454799
2.67090270 7.78776446 6.11542453
2.67331949 9.71157427 10.17973385
4.58641608 7.79147753 7.51352329
4.59121801 9.76009927 8.80658994
2.67765741 13.58487238 10.31199101
4.58604618 13.63744602 8.94565246
2.67289648 11.73169253 6.10806126
2.64268027 5.78289080 10.21645861
4.59519738 11.73954162 7.50401479
4.55803334 5.80253330 8.83160840
4.59334437 16.65543150 8.05965596
2.72902831 15.00294912 5.63473201
0.85123769 14.93364423 2.30262330
2.55972338 4.50396582 5.86661578
0.64230893 4.47682981 2.34135155
2.77447041 14.91045024 0.50736800
0.91453658 15.14321271 8.11736393
2.55890611 4.47603583 0.44489911
0.64443790 4.51557991 7.74605676
6.49897173 15.05765397 5.66368028
4.70478507 14.93351608 2.29456168
6.39039864 4.50707866 5.86884413
4.47516404 4.47741079 2.34116439
6.60270674 14.93758549 0.48109892
4.54398327 15.03250049 8.06686273
6.39088677 4.47804395 0.44396234
4.47507499 4.51128737 7.74738215
0.08780043 15.02709689 1.64786044
7.15090782 4.42449980 6.52110381
1.40047390 4.38914569 1.68872449
2.00774385 15.03243692 1.15198643
0.15501225 15.74744088 8.00874999
7.14874736 4.39121814 1.09725285
1.40552097 4.42857783 7.09495959
7.20623931 15.73896344 5.61442905
3.93002444 15.03027533 1.65254896
3.31997079 4.41996565 6.51875158
5.23308164 4.39109227 1.68805713
5.83663445 15.03879481 1.13364101
3.31701498 4.39014709 1.09795218
5.23612251 4.42757972 7.09576437
3.45529210 18.32732413 6.96355326
3.51264573 17.28752559 6.92452742
6.13166518 17.06140593 7.79863676
2.89860221 17.23150327 4.25785162
4.29322105 17.21528387 9.52606403
0.98794953 16.92034431 5.86965151
3.40418504 20.06503069 7.05299523
4.41389257 19.87249535 5.78467482
--------------------------------------------------------------------------------------------------------
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 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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 2347
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 : 1696
total energy-change (2. order) : 0.2096752E+04 (-0.1159973E+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 = 22046.78893950
-Hartree energ DENC = -36229.54844306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79193018
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02355592
eigenvalues EBANDS = -530.39153795
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.75179746 eV
energy without entropy = 2096.72824155 energy(sigma->0) = 2096.74394549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2236142E+04 (-0.2149256E+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 = 22046.78893950
-Hartree energ DENC = -36229.54844306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79193018
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00346391
eigenvalues EBANDS = -2766.51311313
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.38986973 eV
energy without entropy = -139.39333363 energy(sigma->0) = -139.39102436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3223251E+03 (-0.3186881E+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 = 22046.78893950
-Hartree energ DENC = -36229.54844306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79193018
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02506263
eigenvalues EBANDS = -3088.85984433
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.71500220 eV
energy without entropy = -461.74006483 energy(sigma->0) = -461.72335641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1371636E+02 (-0.1341565E+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 = 22046.78893950
-Hartree energ DENC = -36229.54844306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79193018
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01448486
eigenvalues EBANDS = -3102.53665610
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.43136147 eV
energy without entropy = -475.41687660 energy(sigma->0) = -475.42653318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2116
total energy-change (2. order) :-0.5493638E+00 (-0.5490215E+00)
number of electron 325.9999601 magnetization
augmentation part 12.3581359 magnetization
Broyden mixing:
rms(total) = 0.43448E+01 rms(broyden)= 0.43417E+01
rms(prec ) = 0.45514E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.78893950
-Hartree energ DENC = -36229.54844306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79193018
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01927283
eigenvalues EBANDS = -3103.08123196
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.98072529 eV
energy without entropy = -475.96145246 energy(sigma->0) = -475.97430101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1840591E+02 (-0.1994847E+02)
number of electron 325.9999689 magnetization
augmentation part 7.8815553 magnetization
Broyden mixing:
rms(total) = 0.41205E+01 rms(broyden)= 0.41186E+01
rms(prec ) = 0.45196E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5385
0.5385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.78893950
-Hartree energ DENC = -36615.72414144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.15911556
PAW double counting = 19965.80645582 -19297.45139110
entropy T*S EENTRO = 0.02314696
eigenvalues EBANDS = -2719.05880988
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.57481037 eV
energy without entropy = -457.59795733 energy(sigma->0) = -457.58252602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.5683756E+01 (-0.4198155E+01)
number of electron 325.9999639 magnetization
augmentation part 9.5967421 magnetization
Broyden mixing:
rms(total) = 0.21877E+01 rms(broyden)= 0.21851E+01
rms(prec ) = 0.23279E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7632
1.1621 0.3642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.78893950
-Hartree energ DENC = -36655.22209186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.55584990
PAW double counting = 23588.02644103 -22917.62772084
entropy T*S EENTRO = -0.02060587
eigenvalues EBANDS = -2674.27374079
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.89105472 eV
energy without entropy = -451.87044885 energy(sigma->0) = -451.88418610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.6505353E+01 (-0.9845632E+00)
number of electron 325.9999656 magnetization
augmentation part 9.1438845 magnetization
Broyden mixing:
rms(total) = 0.11041E+01 rms(broyden)= 0.10966E+01
rms(prec ) = 0.11271E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8881
1.3973 0.9032 0.3638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.78893950
-Hartree energ DENC = -36699.26045262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.38963152
PAW double counting = 29106.97711179 -28437.50498704
entropy T*S EENTRO = -0.02023229
eigenvalues EBANDS = -2627.63758683
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38570176 eV
energy without entropy = -445.36546948 energy(sigma->0) = -445.37895767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.6598632E+00 (-0.4490270E+00)
number of electron 325.9999664 magnetization
augmentation part 9.1606280 magnetization
Broyden mixing:
rms(total) = 0.66704E+00 rms(broyden)= 0.66478E+00
rms(prec ) = 0.68456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9353
1.7181 0.3684 0.8274 0.8274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.78893950
-Hartree energ DENC = -36725.94086351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.39149269
PAW double counting = 32326.04708134 -31656.78239781
entropy T*S EENTRO = -0.01848081
eigenvalues EBANDS = -2603.09348421
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.72583859 eV
energy without entropy = -444.70735778 energy(sigma->0) = -444.71967832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.3086717E+00 (-0.8298145E-01)
number of electron 325.9999661 magnetization
augmentation part 9.1431990 magnetization
Broyden mixing:
rms(total) = 0.31742E+00 rms(broyden)= 0.31622E+00
rms(prec ) = 0.32603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0839
2.2568 1.1000 1.1000 0.3663 0.5968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.78893950
-Hartree energ DENC = -36744.88901476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.42145163
PAW double counting = 33992.72444523 -33323.50193629
entropy T*S EENTRO = -0.01999203
eigenvalues EBANDS = -2585.82293433
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41716684 eV
energy without entropy = -444.39717481 energy(sigma->0) = -444.41050283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2933318E-01 (-0.3039644E-01)
number of electron 325.9999660 magnetization
augmentation part 9.1692043 magnetization
Broyden mixing:
rms(total) = 0.10055E+00 rms(broyden)= 0.99807E-01
rms(prec ) = 0.11278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0789
2.2716 1.3476 0.3662 0.9286 0.9286 0.6310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.78893950
-Hartree energ DENC = -36761.41723036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08311498
PAW double counting = 35146.50384477 -34477.13733637
entropy T*S EENTRO = -0.02652115
eigenvalues EBANDS = -2571.06451924
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38783366 eV
energy without entropy = -444.36131251 energy(sigma->0) = -444.37899328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.5660519E-02 (-0.1457410E-01)
number of electron 325.9999664 magnetization
augmentation part 9.0737776 magnetization
Broyden mixing:
rms(total) = 0.16679E+00 rms(broyden)= 0.16567E+00
rms(prec ) = 0.17802E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0995
2.2304 2.0755 0.3655 0.8272 0.8272 0.7335 0.6370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.78893950
-Hartree energ DENC = -36760.47381398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22099033
PAW double counting = 35125.31529053 -34455.87283950
entropy T*S EENTRO = -0.02540210
eigenvalues EBANDS = -2572.22853317
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39349418 eV
energy without entropy = -444.36809208 energy(sigma->0) = -444.38502681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.7811860E-02 (-0.2195561E-01)
number of electron 325.9999660 magnetization
augmentation part 9.1811846 magnetization
Broyden mixing:
rms(total) = 0.95061E-01 rms(broyden)= 0.93145E-01
rms(prec ) = 0.10504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1145
2.3327 2.3327 0.9741 0.9741 0.8736 0.6420 0.3641 0.4228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.78893950
-Hartree energ DENC = -36761.38593781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21845031
PAW double counting = 34997.85866588 -34328.29690097
entropy T*S EENTRO = -0.02726964
eigenvalues EBANDS = -2571.42350380
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38568232 eV
energy without entropy = -444.35841268 energy(sigma->0) = -444.37659244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2084024E-02 (-0.1017865E-02)
number of electron 325.9999661 magnetization
augmentation part 9.1598251 magnetization
Broyden mixing:
rms(total) = 0.23679E-01 rms(broyden)= 0.23202E-01
rms(prec ) = 0.27400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1159
2.3786 2.2314 1.3552 0.9195 0.9195 0.7899 0.6547 0.3643 0.4301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.78893950
-Hartree energ DENC = -36761.15216222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26521780
PAW double counting = 34924.34909302 -34254.76869045
entropy T*S EENTRO = -0.01883955
eigenvalues EBANDS = -2571.72903061
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38359830 eV
energy without entropy = -444.36475875 energy(sigma->0) = -444.37731845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.3833087E-02 (-0.2412579E-03)
number of electron 325.9999662 magnetization
augmentation part 9.1517126 magnetization
Broyden mixing:
rms(total) = 0.11936E-01 rms(broyden)= 0.11778E-01
rms(prec ) = 0.15212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1372
2.5952 2.0420 1.5500 0.9871 0.9871 1.0357 0.6896 0.6896 0.3643 0.4317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.78893950
-Hartree energ DENC = -36762.47868043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35950014
PAW double counting = 34950.60432704 -34281.04282369
entropy T*S EENTRO = -0.01910326
eigenvalues EBANDS = -2570.48146489
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38743138 eV
energy without entropy = -444.36832812 energy(sigma->0) = -444.38106363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2732962E-02 (-0.1382501E-03)
number of electron 325.9999662 magnetization
augmentation part 9.1442579 magnetization
Broyden mixing:
rms(total) = 0.68405E-02 rms(broyden)= 0.66655E-02
rms(prec ) = 0.90574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1964
2.7828 2.2996 2.0461 0.8875 0.8875 0.9817 0.9817 0.8417 0.6572 0.3643
0.4302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.78893950
-Hartree energ DENC = -36763.23008200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40169307
PAW double counting = 34953.35718703 -34283.79316638
entropy T*S EENTRO = -0.01943969
eigenvalues EBANDS = -2569.77717008
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39016435 eV
energy without entropy = -444.37072465 energy(sigma->0) = -444.38368445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2537477E-02 (-0.4745354E-04)
number of electron 325.9999662 magnetization
augmentation part 9.1432694 magnetization
Broyden mixing:
rms(total) = 0.54860E-02 rms(broyden)= 0.54539E-02
rms(prec ) = 0.69400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2457
3.1177 2.4403 2.0967 1.0192 1.0192 1.0399 1.0016 1.0016 0.7516 0.6653
0.3643 0.4314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.78893950
-Hartree energ DENC = -36763.68121880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41224525
PAW double counting = 34933.08017244 -34263.51737064
entropy T*S EENTRO = -0.01959816
eigenvalues EBANDS = -2569.33774561
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39270182 eV
energy without entropy = -444.37310366 energy(sigma->0) = -444.38616910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.2025468E-02 (-0.4737961E-04)
number of electron 325.9999662 magnetization
augmentation part 9.1440400 magnetization
Broyden mixing:
rms(total) = 0.63415E-02 rms(broyden)= 0.63227E-02
rms(prec ) = 0.71485E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2511
3.4716 2.4759 2.1585 1.1796 1.1796 0.9813 0.9813 0.8057 0.8057 0.7681
0.6620 0.3643 0.4307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.78893950
-Hartree energ DENC = -36763.88801102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40861663
PAW double counting = 34922.71396008 -34253.14969571
entropy T*S EENTRO = -0.01977690
eigenvalues EBANDS = -2569.13063408
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39472729 eV
energy without entropy = -444.37495039 energy(sigma->0) = -444.38813499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1576708E-02 (-0.2425060E-04)
number of electron 325.9999662 magnetization
augmentation part 9.1465075 magnetization
Broyden mixing:
rms(total) = 0.32875E-02 rms(broyden)= 0.32809E-02
rms(prec ) = 0.37382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3193
3.7653 2.4819 2.4819 1.2893 1.2893 1.0584 1.0584 0.9380 0.9380 0.9278
0.7847 0.6619 0.3643 0.4311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.78893950
-Hartree energ DENC = -36764.13154910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40818319
PAW double counting = 34920.34109216 -34250.77507890
entropy T*S EENTRO = -0.01962517
eigenvalues EBANDS = -2568.89013989
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39630400 eV
energy without entropy = -444.37667883 energy(sigma->0) = -444.38976228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1042484E-02 (-0.1264131E-04)
number of electron 325.9999662 magnetization
augmentation part 9.1475826 magnetization
Broyden mixing:
rms(total) = 0.16859E-02 rms(broyden)= 0.16674E-02
rms(prec ) = 0.19782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4540
5.4099 2.7387 2.5856 1.6040 1.2397 1.2397 0.9825 0.9825 0.9951 0.9117
0.9117 0.7497 0.6642 0.3643 0.4310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.78893950
-Hartree energ DENC = -36764.35216454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40879531
PAW double counting = 34927.30179009 -34257.73388007
entropy T*S EENTRO = -0.01950253
eigenvalues EBANDS = -2568.67319845
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39734648 eV
energy without entropy = -444.37784395 energy(sigma->0) = -444.39084564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.5353002E-03 (-0.7289712E-05)
number of electron 325.9999662 magnetization
augmentation part 9.1475936 magnetization
Broyden mixing:
rms(total) = 0.25665E-02 rms(broyden)= 0.25600E-02
rms(prec ) = 0.28161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4433
5.6313 2.8025 2.5413 1.8201 1.0499 1.0499 1.1640 1.1640 0.9938 0.9938
0.3643 0.9650 0.4310 0.6613 0.7307 0.7307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.78893950
-Hartree energ DENC = -36764.55457841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41211000
PAW double counting = 34933.18662622 -34263.62016287
entropy T*S EENTRO = -0.01944383
eigenvalues EBANDS = -2568.47324660
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39788178 eV
energy without entropy = -444.37843795 energy(sigma->0) = -444.39140051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1028338E-03 (-0.1044537E-05)
number of electron 325.9999662 magnetization
augmentation part 9.1471153 magnetization
Broyden mixing:
rms(total) = 0.15228E-02 rms(broyden)= 0.15213E-02
rms(prec ) = 0.16749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
5.9384 2.8876 2.3940 2.0083 1.3172 1.3172 1.0096 1.0096 1.0442 1.0442
0.9913 0.9260 0.9260 0.3643 0.7520 0.6636 0.4310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.78893950
-Hartree energ DENC = -36764.54903106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41034304
PAW double counting = 34932.55196432 -34262.98542984
entropy T*S EENTRO = -0.01949265
eigenvalues EBANDS = -2568.47715213
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39798462 eV
energy without entropy = -444.37849197 energy(sigma->0) = -444.39148707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.1032824E-03 (-0.1681791E-05)
number of electron 325.9999662 magnetization
augmentation part 9.1469274 magnetization
Broyden mixing:
rms(total) = 0.76704E-03 rms(broyden)= 0.76096E-03
rms(prec ) = 0.83526E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4762
6.1988 2.9800 2.2532 2.2532 1.3296 1.3296 1.2090 1.2090 0.3643 1.0087
1.0087 0.4310 0.9528 0.9528 0.9326 0.6635 0.7671 0.7287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.78893950
-Hartree energ DENC = -36764.55139267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40860572
PAW double counting = 34931.34470717 -34261.77837670
entropy T*S EENTRO = -0.01953754
eigenvalues EBANDS = -2568.47290758
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39808790 eV
energy without entropy = -444.37855036 energy(sigma->0) = -444.39157539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.5444116E-04 (-0.3243690E-06)
number of electron 325.9999662 magnetization
augmentation part 9.1468490 magnetization
Broyden mixing:
rms(total) = 0.41990E-03 rms(broyden)= 0.41724E-03
rms(prec ) = 0.46672E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5332
6.8708 3.1989 2.4914 2.4914 1.2236 1.2236 1.4049 1.2261 1.2261 0.9813
0.9813 0.3643 0.4310 0.8996 0.8996 0.9649 0.6633 0.7640 0.8250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.78893950
-Hartree energ DENC = -36764.57346370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40870927
PAW double counting = 34931.25217391 -34261.68575375
entropy T*S EENTRO = -0.01955110
eigenvalues EBANDS = -2568.45107068
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39814234 eV
energy without entropy = -444.37859124 energy(sigma->0) = -444.39162531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.5142462E-04 (-0.5781495E-06)
number of electron 325.9999662 magnetization
augmentation part 9.1466252 magnetization
Broyden mixing:
rms(total) = 0.31509E-03 rms(broyden)= 0.31161E-03
rms(prec ) = 0.34757E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5460
7.1258 3.3350 2.4637 2.4637 1.6677 1.2104 1.2104 1.2830 1.2830 0.3643
1.0055 1.0055 0.4310 0.9790 0.9790 0.9789 0.8618 0.8618 0.6636 0.7473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.78893950
-Hartree energ DENC = -36764.61179927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40985881
PAW double counting = 34932.11582416 -34262.54943049
entropy T*S EENTRO = -0.01956896
eigenvalues EBANDS = -2568.41389171
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39819376 eV
energy without entropy = -444.37862480 energy(sigma->0) = -444.39167078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1584429E-04 (-0.1185944E-06)
number of electron 325.9999662 magnetization
augmentation part 9.1466398 magnetization
Broyden mixing:
rms(total) = 0.17696E-03 rms(broyden)= 0.17685E-03
rms(prec ) = 0.19851E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5638
7.2411 3.4202 2.7512 2.3048 1.8465 1.2992 1.2992 1.4630 1.4630 0.3643
0.9914 0.9914 0.4310 1.0490 0.9757 0.9757 0.8964 0.8964 0.6635 0.7587
0.7587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.78893950
-Hartree energ DENC = -36764.62021731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40999623
PAW double counting = 34932.12289694 -34262.55666659
entropy T*S EENTRO = -0.01956255
eigenvalues EBANDS = -2568.40547004
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39820961 eV
energy without entropy = -444.37864706 energy(sigma->0) = -444.39168876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.1554603E-04 (-0.2001576E-06)
number of electron 325.9999662 magnetization
augmentation part 9.1466468 magnetization
Broyden mixing:
rms(total) = 0.27891E-03 rms(broyden)= 0.27870E-03
rms(prec ) = 0.29412E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5546
7.3744 3.5918 2.7632 2.2853 1.6565 1.6565 1.1041 1.1041 1.3448 1.3448
0.3643 1.0082 1.0082 0.4310 1.0635 1.0635 0.9496 0.9496 0.6635 0.7531
0.8604 0.8604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.78893950
-Hartree energ DENC = -36764.63008604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41024982
PAW double counting = 34932.04200805 -34262.47583741
entropy T*S EENTRO = -0.01955820
eigenvalues EBANDS = -2568.39581508
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39822515 eV
energy without entropy = -444.37866695 energy(sigma->0) = -444.39170575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4914200E-05 (-0.7913905E-07)
number of electron 325.9999662 magnetization
augmentation part 9.1466468 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22046.78893950
-Hartree energ DENC = -36764.63539976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41027817
PAW double counting = 34932.06748433 -34262.50115539
entropy T*S EENTRO = -0.01955590
eigenvalues EBANDS = -2568.39069521
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39823007 eV
energy without entropy = -444.37867417 energy(sigma->0) = -444.39171143
--------------------------------------------------------------------------------------------------------
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 -89.5819 2 -89.6244 3 -89.5800 4 -89.5937 5 -89.7135
6 -89.7353 7 -89.4572 8 -89.9278 9 -89.4565 10 -89.9200
11 -90.5531 12 -89.5565 13 -89.5988 14 -89.5636 15 -89.6389
16 -89.7183 17 -89.7216 18 -89.5640 19 -89.9199 20 -89.5752
21 -89.9293 22 -89.5780 23 -89.6333 24 -89.5806 25 -89.5945
26 -89.8600 27 -89.7052 28 -89.4316 29 -89.9280 30 -89.4496
31 -89.9202 32 -89.5602 33 -89.5971 34 -89.5601 35 -89.6377
36 -89.6660 37 -89.8407 38 -89.5895 39 -89.9173 40 -89.5976
41 -89.9259 42 -90.4934 43 -76.5722 44 -76.5846 45 -76.7209
46 -76.7263 47 -76.5092 48 -76.3414 49 -76.7249 50 -76.7240
51 -76.2893 52 -76.5276 53 -76.7196 54 -76.7255 55 -76.5654
56 -76.5391 57 -76.7266 58 -76.7190 59 -39.7950 60 -40.0315
61 -40.0626 62 -39.7409 63 -40.2625 64 -40.0608 65 -40.0322
66 -40.1124 67 -39.7086 68 -40.0354 69 -40.0619 70 -39.7346
71 -40.0607 72 -40.0288 73 -38.5811 74 -68.3991 75 -80.8345
76 -80.5679 77 -80.5908 78 -81.0509 79 -79.9620 80 -79.6859
E-fermi : -0.5497 XC(G=0): -5.5574 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.6319 2.00000
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134 -3.2088 2.00000
135 -3.1970 2.00000
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160 -1.1950 2.00005
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162 -0.7342 2.03031
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178 1.6235 -0.00000
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181 1.9462 -0.00000
182 1.9491 -0.00000
183 2.3173 -0.00000
184 2.3276 -0.00000
185 2.3972 -0.00000
186 2.4753 -0.00000
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197 3.0675 -0.00000
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200 3.4070 -0.00000
201 3.4327 -0.00000
202 3.4365 -0.00000
203 3.4533 -0.00000
204 3.4577 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3090 2.00000
2 -25.1623 2.00000
3 -24.6314 2.00000
4 -24.5933 2.00000
5 -24.1077 2.00000
6 -21.3042 2.00000
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8 -21.2710 2.00000
9 -21.2699 2.00000
10 -21.1947 2.00000
11 -21.1633 2.00000
12 -20.9186 2.00000
13 -20.7066 2.00000
14 -20.6493 2.00000
15 -20.6106 2.00000
16 -20.6098 2.00000
17 -20.5896 2.00000
18 -20.5706 2.00000
19 -20.5692 2.00000
20 -20.5418 2.00000
21 -20.3853 2.00000
22 -20.3477 2.00000
23 -16.4517 2.00000
24 -11.5862 2.00000
25 -11.5767 2.00000
26 -10.9890 2.00000
27 -10.9453 2.00000
28 -10.7822 2.00000
29 -10.6907 2.00000
30 -10.5850 2.00000
31 -10.5689 2.00000
32 -10.5414 2.00000
33 -10.4029 2.00000
34 -10.3392 2.00000
35 -10.2663 2.00000
36 -10.1300 2.00000
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38 -10.0336 2.00000
39 -9.9971 2.00000
40 -9.5999 2.00000
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42 -9.4340 2.00000
43 -9.3728 2.00000
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48 -9.1084 2.00000
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65 -7.1438 2.00000
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69 -6.8816 2.00000
70 -6.6253 2.00000
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72 -6.4954 2.00000
73 -6.4127 2.00000
74 -6.3974 2.00000
75 -6.3000 2.00000
76 -6.1439 2.00000
77 -5.9650 2.00000
78 -5.8502 2.00000
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80 -5.7834 2.00000
81 -5.7400 2.00000
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84 -5.6321 2.00000
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91 -5.2001 2.00000
92 -5.1786 2.00000
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95 -5.0894 2.00000
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98 -4.9284 2.00000
99 -4.8783 2.00000
100 -4.8429 2.00000
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103 -4.7313 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 -24.6316 2.00000
4 -24.5935 2.00000
5 -24.1075 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28005.87117-33468.32080 27509.17297 96.29847 -106.93299 -150.71977
Hartree 32440.86761-27199.07474 31522.83697 84.40197 -106.79685 -94.71410
E(xc) -1327.95691 -1329.54896 -1327.36402 0.09102 0.00508 -0.20361
Local -64697.09585 56389.37599-63258.44002 -193.82563 217.68384 221.84437
n-local 896.85453 907.51673 909.50667 -2.43631 1.49445 0.17354
augment -25.88745 -17.40819 -26.42005 1.24134 -0.77768 5.21963
Kinetic 4559.51399 4555.64866 4506.33282 13.92767 -5.28138 17.06003
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2762544 -17.2546504 -19.8180267 -0.3014723 -0.6055361 -1.3399089
in kB -2.4957104 -13.1438541 -15.0965244 -0.2296487 -0.4612715 -1.0206852
external PRESSURE = -10.2453630 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 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.814E+00 0.466E+01 -.791E-04 0.589E-04 0.116E-03
0.128E+02 -.141E+03 -.133E+02 -.131E+02 0.148E+03 0.135E+02 0.354E+00 -.668E+01 -.239E+00 0.149E-05 -.872E-05 0.334E-04
0.178E+02 -.484E+03 -.228E+02 -.183E+02 0.481E+03 0.235E+02 0.394E+00 0.330E+01 -.609E+00 0.380E-04 -.236E-03 0.608E-04
-.206E+03 -.755E+03 -.501E+02 0.247E+03 0.769E+03 0.420E+02 -.411E+02 -.141E+02 0.809E+01 -.757E-04 -.207E-03 -.198E-03
-.434E+02 -.766E+03 0.328E+03 0.537E+02 0.785E+03 -.370E+03 -.102E+02 -.196E+02 0.427E+02 0.134E-03 -.360E-03 0.511E-03
0.478E+02 -.785E+03 -.322E+03 -.571E+02 0.803E+03 0.366E+03 0.933E+01 -.174E+02 -.435E+02 0.408E-04 -.958E-04 -.633E-03
0.195E+03 -.744E+03 0.536E+02 -.235E+03 0.756E+03 -.480E+02 0.401E+02 -.120E+02 -.558E+01 -.929E-04 -.359E-03 0.410E-03
0.156E+03 -.750E+03 -.201E+03 -.165E+03 0.759E+03 0.213E+03 0.926E+01 -.854E+01 -.116E+02 -.125E-04 0.304E-03 0.722E-03
-.188E+03 -.685E+03 0.251E+03 0.198E+03 0.685E+03 -.264E+03 -.103E+02 -.194E+00 0.129E+02 0.175E-03 0.130E-03 0.606E-04
-----------------------------------------------------------------------------------------------
-.695E+02 0.140E+01 0.594E+01 0.000E+00 -.182E-11 0.568E-13 0.695E+02 -.137E+01 -.595E+01 -.720E-03 -.608E-02 0.109E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50099 7.77692 0.68544 -0.000370 -0.007772 0.011152
6.50142 9.75596 4.82067 -0.003930 -0.012871 0.005737
0.75283 7.77438 2.09373 -0.003319 -0.007221 -0.010283
0.75207 9.70432 3.44815 -0.006109 -0.025307 -0.000497
6.55046 13.69716 4.72356 -0.017700 -0.062741 -0.047872
0.78848 13.60360 3.33631 0.005072 0.009404 0.030489
6.51901 11.61079 0.70188 -0.013661 -0.004751 -0.001059
6.47433 5.80395 4.79117 0.000308 -0.000441 -0.002062
0.76074 11.60442 2.09170 0.020621 0.004963 0.018676
0.72636 5.78577 3.40491 0.000879 0.005317 -0.002281
2.57186 16.61869 5.69525 0.053538 0.005751 0.003591
6.50358 7.79075 6.11813 -0.001431 -0.007370 -0.004901
6.50920 9.71475 10.17582 -0.002899 -0.031689 -0.000565
0.75690 7.80002 7.51553 -0.003049 -0.014020 -0.007726
0.76028 9.77571 8.80203 0.009067 -0.006497 -0.000695
6.52241 13.60671 10.28799 0.016200 -0.006359 -0.016611
0.77383 13.70680 8.92990 0.003860 -0.055744 0.013747
6.51359 11.74987 6.10036 -0.002010 -0.002473 0.014757
6.47456 5.78488 10.21515 0.001914 0.009683 0.005156
0.75681 11.76994 7.51361 0.003305 0.024989 0.010668
0.72804 5.80624 8.83139 0.000493 -0.000986 0.003137
2.66804 7.77323 0.68563 0.006242 -0.000406 0.012070
2.67147 9.74898 4.81407 0.002469 0.009615 0.007634
4.58445 7.77559 2.09276 0.004051 -0.001381 -0.007415
4.58938 9.70892 3.44384 0.007366 -0.023884 -0.007672
2.71554 13.64584 4.69078 0.011931 -0.042816 -0.016256
4.64543 13.61384 3.33797 -0.024662 0.008284 0.025315
2.68036 11.59670 0.72461 0.006848 0.006582 -0.029309
2.64277 5.80180 4.79016 0.003932 -0.007691 -0.004696
4.60949 11.61212 2.08667 -0.023571 0.021144 0.041211
4.55834 5.78665 3.40455 0.006148 0.012587 -0.004040
2.67090 7.78776 6.11542 0.001344 -0.011818 0.002939
2.67332 9.71157 10.17973 0.003777 -0.017009 0.006272
4.58642 7.79148 7.51352 0.004138 -0.006653 -0.000205
4.59122 9.76010 8.80659 -0.004839 -0.002880 0.002698
2.67766 13.58487 10.31199 -0.012921 0.004787 -0.011520
4.58605 13.63745 8.94565 -0.020454 -0.044574 0.026581
2.67290 11.73169 6.10806 0.004867 0.023802 0.006342
2.64268 5.78289 10.21646 0.001121 0.003907 0.005054
4.59520 11.73954 7.50401 -0.000842 0.015017 0.005422
4.55803 5.80253 8.83161 0.003597 -0.006411 0.004252
4.59334 16.65543 8.05966 -0.061752 0.012700 -0.074714
2.72903 15.00295 5.63473 0.031884 -0.036779 -0.006310
0.85124 14.93364 2.30262 0.005251 -0.004245 0.007361
2.55972 4.50397 5.86662 -0.001096 -0.004545 0.001744
0.64231 4.47683 2.34135 -0.000261 0.000852 0.000693
2.77447 14.91045 0.50737 0.021019 -0.006126 0.001734
0.91454 15.14321 8.11736 -0.006843 0.006052 0.000498
2.55891 4.47604 0.44490 -0.001211 -0.003429 -0.000948
0.64444 4.51558 7.74606 -0.001897 -0.000004 0.000270
6.49897 15.05765 5.66368 0.070018 0.122632 0.009997
4.70479 14.93352 2.29456 0.009374 -0.015385 0.006966
6.39040 4.50708 5.86884 -0.000252 -0.000004 0.000973
4.47516 4.47741 2.34116 0.000411 0.003459 0.001705
6.60271 14.93759 0.48110 0.001694 -0.005578 -0.006508
4.54398 15.03250 8.06686 -0.016017 -0.027155 -0.034089
6.39089 4.47804 0.44396 0.000904 0.004412 -0.002882
4.47507 4.51129 7.74738 -0.000997 -0.006726 0.000742
0.08780 15.02710 1.64786 -0.009743 0.002065 0.004546
7.15091 4.42450 6.52110 0.003849 0.000570 0.001518
1.40047 4.38915 1.68872 0.003150 0.002526 0.001120
2.00774 15.03244 1.15199 -0.006295 -0.016245 -0.002166
0.15501 15.74744 8.00875 -0.060825 0.006471 0.005360
7.14875 4.39122 1.09725 0.001457 0.002842 -0.001590
1.40552 4.42858 7.09496 0.003432 0.002996 0.000202
7.20624 15.73896 5.61443 -0.106806 -0.085359 -0.000400
3.93002 15.03028 1.65255 -0.004208 0.002507 0.003635
3.31997 4.41997 6.51875 0.003423 0.001993 0.002581
5.23308 4.39109 1.68806 0.001797 0.001193 0.000563
5.83663 15.03879 1.13364 -0.006961 0.008513 0.011293
3.31701 4.39015 1.09795 0.001851 0.000880 -0.000448
5.23612 4.42758 7.09576 0.003154 -0.000782 -0.000815
3.45529 18.32732 6.96355 0.006404 0.052868 -0.010099
3.51265 17.28753 6.92453 -0.038978 0.001636 0.046531
6.13167 17.06141 7.79864 -0.000116 0.011153 0.029227
2.89860 17.23150 4.25785 0.011562 -0.009326 0.017250
4.29322 17.21528 9.52606 0.010749 0.004025 -0.031005
0.98795 16.92034 5.86965 0.059950 0.056085 -0.031876
3.40419 20.06503 7.05300 0.008286 0.036765 -0.015494
4.41389 19.87250 5.78467 0.023316 0.122428 -0.024403
-----------------------------------------------------------------------------------
total drift: 0.033304 0.030009 -0.001965
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3982300691 eV
energy without entropy= -444.3786741651 energy(sigma->0) = -444.39171143
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.061 1.710
3 0.724 0.925 0.057 1.706
4 0.723 0.933 0.062 1.718
5 0.704 0.927 0.165 1.796
6 0.709 0.929 0.151 1.789
7 0.725 0.942 0.060 1.727
8 0.706 0.915 0.148 1.769
9 0.725 0.943 0.060 1.728
10 0.706 0.917 0.148 1.771
11 0.628 0.954 0.483 2.065
12 0.725 0.926 0.057 1.708
13 0.723 0.932 0.062 1.717
14 0.725 0.925 0.057 1.707
15 0.724 0.923 0.061 1.707
16 0.709 0.930 0.151 1.791
17 0.705 0.924 0.163 1.792
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.148 1.771
20 0.726 0.917 0.055 1.698
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 0.931 0.062 1.717
26 0.704 0.918 0.165 1.788
27 0.710 0.926 0.151 1.787
28 0.725 0.943 0.060 1.728
29 0.706 0.916 0.148 1.770
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.931 0.062 1.716
34 0.725 0.927 0.057 1.709
35 0.723 0.925 0.061 1.709
36 0.709 0.932 0.152 1.793
37 0.704 0.921 0.167 1.793
38 0.724 0.922 0.056 1.702
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.627 0.956 0.487 2.071
43 1.236 2.977 0.005 4.218
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 2.936 0.009 4.192
48 1.245 2.942 0.010 4.197
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.196
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 2.980 0.005 4.220
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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.004 0.000 0.149
74 0.959 2.264 0.008 3.232
75 1.472 3.753 0.005 5.231
76 1.474 3.750 0.006 5.230
77 1.474 3.750 0.006 5.230
78 1.471 3.755 0.005 5.232
79 1.503 3.558 0.004 5.064
80 1.505 3.545 0.004 5.053
--------------------------------------------------
tot 61.82 110.42 5.01 177.25
total amount of memory used by VASP MPI-rank0 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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): 747.274
User time (sec): 745.482
System time (sec): 1.792
Elapsed time (sec): 747.702
Maximum memory used (kb): 1580968.
Average memory used (kb): N/A
Minor page faults: 179900
Major page faults: 0
Voluntary context switches: 9099