iterations/neb0_image02_iter72_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 2024.09.20 00:18:10
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 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 1.66 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.69 26 2.35 5 2.36 9 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 0.525- 76 1.59 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 35 2.36 15 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 2.38
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 2.38 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 24 2.36 23 2.36
26 0.354 0.539 0.433- 43 1.65 27 2.35 6 2.35 38 2.38
27 0.606 0.538 0.308- 52 1.68 26 2.35 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 7 2.36 27 2.36 28 2.36
31 0.595 0.229 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 0.951- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.598 0.539 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 0.600 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 1.66
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 1.59
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)
0.848342540 0.307065280 0.063290040
0.848369990 0.385186590 0.444828440
0.098216670 0.306960220 0.193162020
0.098088910 0.383126730 0.318179330
0.854705650 0.540787270 0.435765490
0.103023240 0.537156490 0.308005420
0.850569290 0.458421530 0.064768760
0.844864140 0.229166770 0.442093920
0.099390650 0.458181340 0.193081580
0.094781710 0.228461300 0.314172690
0.335840420 0.656197890 0.525390580
0.848682470 0.307610310 0.564524790
0.849416790 0.383524030 0.938956050
0.098742630 0.307956330 0.693459220
0.099251400 0.385965420 0.812213600
0.851183820 0.537237140 0.949263110
0.100959430 0.541131960 0.824008380
0.849962690 0.463929060 0.562943450
0.844913650 0.228433460 0.942619730
0.098762970 0.464771900 0.693367040
0.094997390 0.229258670 0.814918950
0.348205140 0.306926530 0.063305090
0.348642870 0.384930140 0.444187300
0.598268200 0.307022570 0.193091530
0.598965620 0.383312340 0.317745920
0.354422960 0.538801390 0.432893880
0.605981970 0.537575210 0.308156180
0.349835710 0.457899730 0.066744400
0.344893260 0.229071110 0.441992790
0.601372770 0.458525420 0.192735040
0.594871930 0.228502350 0.314126830
0.348532930 0.307465880 0.564321920
0.348865810 0.383429390 0.939354150
0.598526800 0.307627160 0.693290870
0.599113360 0.385367620 0.812652720
0.349405280 0.536406120 0.951461760
0.598324680 0.538508360 0.825384900
0.348859340 0.463281900 0.563595760
0.344854380 0.228343910 0.942742010
0.599677050 0.463573030 0.692485410
0.594813260 0.229099780 0.814947320
0.599501840 0.657632510 0.743597910
0.356466760 0.592399640 0.519861700
0.111077860 0.589638360 0.212470170
0.334017930 0.177830340 0.541354380
0.083815750 0.176770120 0.216046920
0.362140790 0.588727410 0.046857340
0.119125910 0.597939190 0.749059780
0.333913670 0.176728750 0.041054910
0.084081260 0.178298150 0.714756610
0.847999050 0.594559690 0.522578940
0.613986040 0.589608520 0.211705960
0.833914750 0.177961090 0.541554100
0.583990090 0.176793640 0.216030530
0.861633220 0.589791180 0.044397980
0.592773580 0.593564220 0.744241420
0.833983880 0.176822170 0.040959630
0.583965990 0.178116440 0.714878290
0.011416880 0.593359700 0.152057680
0.933173760 0.174699790 0.601736040
0.182763020 0.173306640 0.155833990
0.261977410 0.593527390 0.106276590
0.020152000 0.621798670 0.738932110
0.932875780 0.173388680 0.101242290
0.183422670 0.174865530 0.654686900
0.940277210 0.621445230 0.518085600
0.512868110 0.593476300 0.152493930
0.433249690 0.174523160 0.601521980
0.682893200 0.173379900 0.155766580
0.761645890 0.593814590 0.104629460
0.432857420 0.173342950 0.101308560
0.683297980 0.174820560 0.654755900
0.450911780 0.723742910 0.642542840
0.458170110 0.682683480 0.639004300
0.800189410 0.673674990 0.719712550
0.378423080 0.680328170 0.392847010
0.560210220 0.679740430 0.878799000
0.129194210 0.668212420 0.541674370
0.444130110 0.792283200 0.650841010
0.576054520 0.784638570 0.533867730
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)
0.84834254 0.30706528 0.06329004
0.84836999 0.38518659 0.44482844
0.09821667 0.30696022 0.19316202
0.09808891 0.38312673 0.31817933
0.85470565 0.54078727 0.43576549
0.10302324 0.53715649 0.30800542
0.85056929 0.45842153 0.06476876
0.84486414 0.22916677 0.44209392
0.09939065 0.45818134 0.19308158
0.09478171 0.22846130 0.31417269
0.33584042 0.65619789 0.52539058
0.84868247 0.30761031 0.56452479
0.84941679 0.38352403 0.93895605
0.09874263 0.30795633 0.69345922
0.09925140 0.38596542 0.81221360
0.85118382 0.53723714 0.94926311
0.10095943 0.54113196 0.82400838
0.84996269 0.46392906 0.56294345
0.84491365 0.22843346 0.94261973
0.09876297 0.46477190 0.69336704
0.09499739 0.22925867 0.81491895
0.34820514 0.30692653 0.06330509
0.34864287 0.38493014 0.44418730
0.59826820 0.30702257 0.19309153
0.59896562 0.38331234 0.31774592
0.35442296 0.53880139 0.43289388
0.60598197 0.53757521 0.30815618
0.34983571 0.45789973 0.06674440
0.34489326 0.22907111 0.44199279
0.60137277 0.45852542 0.19273504
0.59487193 0.22850235 0.31412683
0.34853293 0.30746588 0.56432192
0.34886581 0.38342939 0.93935415
0.59852680 0.30762716 0.69329087
0.59911336 0.38536762 0.81265272
0.34940528 0.53640612 0.95146176
0.59832468 0.53850836 0.82538490
0.34885934 0.46328190 0.56359576
0.34485438 0.22834391 0.94274201
0.59967705 0.46357303 0.69248541
0.59481326 0.22909978 0.81494732
0.59950184 0.65763251 0.74359791
0.35646676 0.59239964 0.51986170
0.11107786 0.58963836 0.21247017
0.33401793 0.17783034 0.54135438
0.08381575 0.17677012 0.21604692
0.36214079 0.58872741 0.04685734
0.11912591 0.59793919 0.74905978
0.33391367 0.17672875 0.04105491
0.08408126 0.17829815 0.71475661
0.84799905 0.59455969 0.52257894
0.61398604 0.58960852 0.21170596
0.83391475 0.17796109 0.54155410
0.58399009 0.17679364 0.21603053
0.86163322 0.58979118 0.04439798
0.59277358 0.59356422 0.74424142
0.83398388 0.17682217 0.04095963
0.58396599 0.17811644 0.71487829
0.01141688 0.59335970 0.15205768
0.93317376 0.17469979 0.60173604
0.18276302 0.17330664 0.15583399
0.26197741 0.59352739 0.10627659
0.02015200 0.62179867 0.73893211
0.93287578 0.17338868 0.10124229
0.18342267 0.17486553 0.65468690
0.94027721 0.62144523 0.51808560
0.51286811 0.59347630 0.15249393
0.43324969 0.17452316 0.60152198
0.68289320 0.17337990 0.15576658
0.76164589 0.59381459 0.10462946
0.43285742 0.17334295 0.10130856
0.68329798 0.17482056 0.65475590
0.45091178 0.72374291 0.64254284
0.45817011 0.68268348 0.63900430
0.80018941 0.67367499 0.71971255
0.37842308 0.68032817 0.39284701
0.56021022 0.67974043 0.87879900
0.12919421 0.66821242 0.54167437
0.44413011 0.79228320 0.65084101
0.57605452 0.78463857 0.53386773
position of ions in cartesian coordinates (Angst):
6.50093372 7.77679669 0.68589062
6.50114407 9.75531262 4.82072146
0.75264416 7.77413592 2.09334703
0.75166513 9.70314419 3.44819213
6.54969487 13.69608656 4.72250391
0.78947739 13.60413270 3.33793482
6.51799753 11.61007535 0.70191589
6.47427839 5.80392345 4.79108676
0.76164049 11.60399225 2.09247528
0.72632172 5.78605658 3.40477113
2.57357872 16.61899900 5.69379432
6.50353864 7.79060023 6.11790193
6.50916580 9.71320629 10.17571084
0.75667465 7.79936360 7.51519787
0.76057340 9.77503742 8.80216996
6.52270673 13.60617526 10.28741113
0.77366221 13.70481625 8.92999306
6.51334909 11.74956016 6.10076453
6.47465779 5.78535149 10.21541510
0.75683052 11.77090609 7.51419889
0.72797450 5.80625093 8.83148854
2.66833081 7.77328268 0.68605372
2.67168518 9.74881771 4.81377326
4.58458904 7.77571501 2.09258311
4.58993344 9.70784499 3.44349515
2.71597858 13.64579176 4.69138353
4.64370043 13.61473728 3.33956864
2.68082603 11.59686014 0.72332642
2.64295154 5.80150075 4.78999078
4.60837967 11.61270649 2.08871974
4.55856309 5.78709622 3.40427413
2.67084270 7.78694237 6.11570337
2.67339359 9.71080942 10.18002516
4.58657072 7.79102698 7.51337341
4.59106559 9.75989742 8.80692882
2.67752760 13.58512868 10.31123847
4.58502186 13.63837043 8.94491076
2.67334401 11.73317006 6.10783379
2.64265360 5.78308353 10.21674028
4.59538520 11.74054327 7.50464443
4.55811349 5.80222685 8.83179599
4.59404255 16.65533247 8.05856389
2.73164043 15.00323176 5.63387641
0.85120075 14.93329903 2.30259447
2.55961280 4.50376676 5.86679817
0.64228847 4.47691541 2.34135664
2.77512109 14.91022813 0.50780518
0.91287376 15.14352751 8.11775559
2.55881384 4.47586767 0.44492273
0.64432310 4.51561461 7.74600322
6.49830152 15.05793762 5.66332384
4.70503642 14.93254330 2.29431253
6.39037212 4.50707816 5.86896259
4.47517446 4.47751109 2.34117902
6.60278153 14.93716938 0.48115245
4.54248322 15.03272615 8.06553777
6.39090187 4.47823364 0.44389016
4.47498978 4.51101258 7.74732190
0.08748869 15.02754643 1.64788861
7.15100384 4.42448182 6.52116992
1.40053130 4.38919863 1.68881347
2.00755909 15.03179338 1.15174704
0.15442679 15.74779748 8.00799940
7.14872039 4.39127639 1.09718902
1.40558626 4.42867939 7.09501215
7.20543829 15.73884618 5.61462835
3.93015961 15.03049947 1.65261637
3.32003570 4.42000845 6.51885009
5.23307888 4.39105402 1.68808293
5.83656862 15.03906707 1.13389666
3.31702970 4.39011822 1.09790720
5.23618075 4.42754047 7.09575992
3.45538206 18.32965769 6.96340382
3.51100337 17.28977835 6.92505574
6.13193147 17.06162753 7.79971203
2.89989390 17.23012730 4.25738519
4.29294694 17.21524208 9.52377325
0.99002815 16.92328139 5.87026598
3.40341345 20.06552278 7.05333324
4.41436339 19.87191335 5.78566340
--------------------------------------------------------------------------------------------------------
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 810212. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9197. 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 2346
Maximum index for augmentation-charges 4213 (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) : 0.2096739E+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 = 22044.59333081
-Hartree energ DENC = -36227.37037487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79080546
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02376986
eigenvalues EBANDS = -530.38631413
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.73857001 eV
energy without entropy = 2096.71480015 energy(sigma->0) = 2096.73064672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2236134E+04 (-0.2149265E+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 = 22044.59333081
-Hartree energ DENC = -36227.37037487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79080546
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00343625
eigenvalues EBANDS = -2766.50030108
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.39575055 eV
energy without entropy = -139.39918680 energy(sigma->0) = -139.39689597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3223211E+03 (-0.3186797E+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 = 22044.59333081
-Hartree energ DENC = -36227.37037487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79080546
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02596661
eigenvalues EBANDS = -3088.84395521
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.71687432 eV
energy without entropy = -461.74284094 energy(sigma->0) = -461.72552986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1371821E+02 (-0.1341578E+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 = 22044.59333081
-Hartree energ DENC = -36227.37037487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79080546
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01532880
eigenvalues EBANDS = -3102.52087180
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.43508633 eV
energy without entropy = -475.41975752 energy(sigma->0) = -475.42997673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) :-0.5495334E+00 (-0.5491926E+00)
number of electron 325.9999603 magnetization
augmentation part 12.3585828 magnetization
Broyden mixing:
rms(total) = 0.43448E+01 rms(broyden)= 0.43418E+01
rms(prec ) = 0.45515E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.59333081
-Hartree energ DENC = -36227.37037487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79080546
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02000205
eigenvalues EBANDS = -3103.06573196
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.98461973 eV
energy without entropy = -475.96461768 energy(sigma->0) = -475.97795238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1843298E+02 (-0.1993128E+02)
number of electron 325.9999691 magnetization
augmentation part 7.8816460 magnetization
Broyden mixing:
rms(total) = 0.41205E+01 rms(broyden)= 0.41185E+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 = 22044.59333081
-Hartree energ DENC = -36613.57028618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.15865584
PAW double counting = 19965.95123337 -19297.59716132
entropy T*S EENTRO = 0.02305741
eigenvalues EBANDS = -2718.99234382
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.55163968 eV
energy without entropy = -457.57469709 energy(sigma->0) = -457.55932549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.5623749E+01 (-0.4203644E+01)
number of electron 325.9999642 magnetization
augmentation part 9.6021110 magnetization
Broyden mixing:
rms(total) = 0.21951E+01 rms(broyden)= 0.21925E+01
rms(prec ) = 0.23356E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7626
1.1617 0.3636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.59333081
-Hartree energ DENC = -36653.02260051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.55574482
PAW double counting = 23588.76183418 -22918.36419967
entropy T*S EENTRO = -0.02098521
eigenvalues EBANDS = -2674.31288885
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.92789023 eV
energy without entropy = -451.90690502 energy(sigma->0) = -451.92089516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.6542423E+01 (-0.9921854E+00)
number of electron 325.9999659 magnetization
augmentation part 9.1478301 magnetization
Broyden mixing:
rms(total) = 0.11012E+01 rms(broyden)= 0.10938E+01
rms(prec ) = 0.11245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8896
1.3999 0.9056 0.3634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.59333081
-Hartree energ DENC = -36697.31328691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.39207898
PAW double counting = 29108.66574341 -28439.20943931
entropy T*S EENTRO = -0.02178299
eigenvalues EBANDS = -2627.37398549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38546731 eV
energy without entropy = -445.36368432 energy(sigma->0) = -445.37820632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.6538932E+00 (-0.4425719E+00)
number of electron 325.9999666 magnetization
augmentation part 9.1557491 magnetization
Broyden mixing:
rms(total) = 0.67189E+00 rms(broyden)= 0.66962E+00
rms(prec ) = 0.68945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9341
1.7147 0.3684 0.8268 0.8268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.59333081
-Hartree energ DENC = -36724.03453485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.41657090
PAW double counting = 32344.37128099 -31675.12507733
entropy T*S EENTRO = -0.01915047
eigenvalues EBANDS = -2602.81586836
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.73157411 eV
energy without entropy = -444.71242364 energy(sigma->0) = -444.72519062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.3136281E+00 (-0.8220422E-01)
number of electron 325.9999663 magnetization
augmentation part 9.1442804 magnetization
Broyden mixing:
rms(total) = 0.31651E+00 rms(broyden)= 0.31531E+00
rms(prec ) = 0.32514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0830
2.2562 1.0990 1.0990 0.3663 0.5946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.59333081
-Hartree energ DENC = -36742.64289880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.41210136
PAW double counting = 33991.32700717 -33322.11223971
entropy T*S EENTRO = -0.01983712
eigenvalues EBANDS = -2585.85728395
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41794604 eV
energy without entropy = -444.39810892 energy(sigma->0) = -444.41133367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2873166E-01 (-0.3115825E-01)
number of electron 325.9999662 magnetization
augmentation part 9.1683360 magnetization
Broyden mixing:
rms(total) = 0.10047E+00 rms(broyden)= 0.99782E-01
rms(prec ) = 0.11229E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0783
2.2697 1.3527 0.3663 0.9251 0.9251 0.6310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.59333081
-Hartree energ DENC = -36759.10915676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07788102
PAW double counting = 35154.28182186 -34484.91810793
entropy T*S EENTRO = -0.02589297
eigenvalues EBANDS = -2571.17096462
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38921439 eV
energy without entropy = -444.36332142 energy(sigma->0) = -444.38058340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.3941409E-02 (-0.1301671E-01)
number of electron 325.9999666 magnetization
augmentation part 9.0786727 magnetization
Broyden mixing:
rms(total) = 0.15637E+00 rms(broyden)= 0.15532E+00
rms(prec ) = 0.16665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1061
2.1870 2.1312 0.3657 0.8285 0.8285 0.7710 0.6305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.59333081
-Hartree energ DENC = -36758.26199836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21662288
PAW double counting = 35129.19041132 -34459.74827690
entropy T*S EENTRO = -0.02557544
eigenvalues EBANDS = -2572.23954432
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39315579 eV
energy without entropy = -444.36758036 energy(sigma->0) = -444.38463065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.4973314E-02 (-0.1954056E-01)
number of electron 325.9999662 magnetization
augmentation part 9.1835892 magnetization
Broyden mixing:
rms(total) = 0.99747E-01 rms(broyden)= 0.97990E-01
rms(prec ) = 0.11032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1168
2.3369 2.3369 0.9772 0.9772 0.8758 0.6405 0.3644 0.4254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.59333081
-Hartree energ DENC = -36759.14406713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21520432
PAW double counting = 34998.11505906 -34328.55350552
entropy T*S EENTRO = -0.02791463
eigenvalues EBANDS = -2571.46816359
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38818248 eV
energy without entropy = -444.36026785 energy(sigma->0) = -444.37887760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.3667480E-02 (-0.1013756E-02)
number of electron 325.9999663 magnetization
augmentation part 9.1589336 magnetization
Broyden mixing:
rms(total) = 0.22269E-01 rms(broyden)= 0.21581E-01
rms(prec ) = 0.25675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1176
2.3568 2.2691 1.3579 0.9184 0.9184 0.7908 0.6532 0.3646 0.4293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.59333081
-Hartree energ DENC = -36758.88473130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26414113
PAW double counting = 34925.41524077 -34255.83716974
entropy T*S EENTRO = -0.01873076
eigenvalues EBANDS = -2571.79847011
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38451500 eV
energy without entropy = -444.36578424 energy(sigma->0) = -444.37827141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.4187454E-02 (-0.2498068E-03)
number of electron 325.9999664 magnetization
augmentation part 9.1513018 magnetization
Broyden mixing:
rms(total) = 0.11367E-01 rms(broyden)= 0.11195E-01
rms(prec ) = 0.14601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
2.5871 2.0617 1.5101 0.9924 0.9924 1.0299 0.6876 0.6876 0.3646 0.4319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.59333081
-Hartree energ DENC = -36760.20384270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35766761
PAW double counting = 34951.52652155 -34281.96641157
entropy T*S EENTRO = -0.01904350
eigenvalues EBANDS = -2570.55879886
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38870245 eV
energy without entropy = -444.36965896 energy(sigma->0) = -444.38235462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2679677E-02 (-0.1409830E-03)
number of electron 325.9999664 magnetization
augmentation part 9.1446019 magnetization
Broyden mixing:
rms(total) = 0.67085E-02 rms(broyden)= 0.65707E-02
rms(prec ) = 0.90409E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1929
2.7586 2.2593 2.0822 0.8810 0.8810 0.9748 0.9748 0.8592 0.6554 0.3646
0.4304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.59333081
-Hartree energ DENC = -36760.94535572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39873762
PAW double counting = 34954.64838658 -34285.08552528
entropy T*S EENTRO = -0.01936405
eigenvalues EBANDS = -2569.86346629
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39138213 eV
energy without entropy = -444.37201808 energy(sigma->0) = -444.38492745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2532659E-02 (-0.4658323E-04)
number of electron 325.9999664 magnetization
augmentation part 9.1433845 magnetization
Broyden mixing:
rms(total) = 0.53689E-02 rms(broyden)= 0.53343E-02
rms(prec ) = 0.68740E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2441
3.0913 2.4286 2.1255 1.0114 1.0114 1.0469 1.0008 1.0008 0.7517 0.6644
0.3646 0.4318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.59333081
-Hartree energ DENC = -36761.39896420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41027663
PAW double counting = 34935.10722724 -34265.54591631
entropy T*S EENTRO = -0.01955748
eigenvalues EBANDS = -2569.42218568
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39391479 eV
energy without entropy = -444.37435731 energy(sigma->0) = -444.38739563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.2061980E-02 (-0.4846178E-04)
number of electron 325.9999664 magnetization
augmentation part 9.1440268 magnetization
Broyden mixing:
rms(total) = 0.61966E-02 rms(broyden)= 0.61766E-02
rms(prec ) = 0.70044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2503
3.4538 2.4821 2.1622 1.1792 1.1792 0.9794 0.9794 0.8030 0.8030 0.7772
0.6596 0.3646 0.4310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.59333081
-Hartree energ DENC = -36761.61228058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40683195
PAW double counting = 34924.45993306 -34254.89744883
entropy T*S EENTRO = -0.01976506
eigenvalues EBANDS = -2569.20845232
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39597677 eV
energy without entropy = -444.37621171 energy(sigma->0) = -444.38938842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1589091E-02 (-0.2582432E-04)
number of electron 325.9999664 magnetization
augmentation part 9.1464608 magnetization
Broyden mixing:
rms(total) = 0.35858E-02 rms(broyden)= 0.35822E-02
rms(prec ) = 0.40405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3175
3.7639 2.4740 2.4740 1.3021 1.3021 1.0566 1.0566 0.9405 0.9405 0.8763
0.8021 0.6604 0.3646 0.4314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.59333081
-Hartree energ DENC = -36761.84470774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40584725
PAW double counting = 34921.38675552 -34251.82233108
entropy T*S EENTRO = -0.01962848
eigenvalues EBANDS = -2568.97870633
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39756586 eV
energy without entropy = -444.37793738 energy(sigma->0) = -444.39102303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1045721E-02 (-0.1306971E-04)
number of electron 325.9999664 magnetization
augmentation part 9.1476205 magnetization
Broyden mixing:
rms(total) = 0.17276E-02 rms(broyden)= 0.17058E-02
rms(prec ) = 0.20211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4523
5.4002 2.7328 2.5781 1.6011 1.2457 1.2457 0.9806 0.9806 0.9158 0.9158
0.9730 0.3646 0.7563 0.6625 0.4314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.59333081
-Hartree energ DENC = -36762.07393269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40700700
PAW double counting = 34928.56433562 -34258.99804668
entropy T*S EENTRO = -0.01947607
eigenvalues EBANDS = -2568.75370377
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39861158 eV
energy without entropy = -444.37913551 energy(sigma->0) = -444.39211956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.5412275E-03 (-0.7549554E-05)
number of electron 325.9999664 magnetization
augmentation part 9.1475780 magnetization
Broyden mixing:
rms(total) = 0.24920E-02 rms(broyden)= 0.24859E-02
rms(prec ) = 0.27321E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4429
5.6296 2.8010 2.5319 1.8395 1.0577 1.0577 1.1445 1.1445 0.9989 0.9989
0.3646 0.9576 0.4314 0.6594 0.7346 0.7346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.59333081
-Hartree energ DENC = -36762.27203232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41020166
PAW double counting = 34934.58563834 -34265.02061848
entropy T*S EENTRO = -0.01941486
eigenvalues EBANDS = -2568.55813217
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39915281 eV
energy without entropy = -444.37973795 energy(sigma->0) = -444.39268119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.1052306E-03 (-0.1158654E-05)
number of electron 325.9999664 magnetization
augmentation part 9.1471461 magnetization
Broyden mixing:
rms(total) = 0.15348E-02 rms(broyden)= 0.15337E-02
rms(prec ) = 0.16884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4638
5.8662 2.8717 2.3890 2.0048 1.2851 1.2851 1.0053 1.0053 1.0777 1.0777
0.9307 0.9307 0.9376 0.3646 0.7603 0.6618 0.4314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.59333081
-Hartree energ DENC = -36762.26592011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40826996
PAW double counting = 34933.84461394 -34264.27955958
entropy T*S EENTRO = -0.01946392
eigenvalues EBANDS = -2568.56240334
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39925804 eV
energy without entropy = -444.37979412 energy(sigma->0) = -444.39277007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1004519E-03 (-0.1683093E-05)
number of electron 325.9999664 magnetization
augmentation part 9.1469083 magnetization
Broyden mixing:
rms(total) = 0.69851E-03 rms(broyden)= 0.69082E-03
rms(prec ) = 0.76245E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4809
6.1863 2.9814 2.2658 2.2658 1.2342 1.2342 1.3394 1.3394 1.0005 1.0005
0.3646 0.9583 0.9583 0.4314 0.9016 0.6616 0.7800 0.7535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.59333081
-Hartree energ DENC = -36762.27036690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40676501
PAW double counting = 34932.71242332 -34263.14767959
entropy T*S EENTRO = -0.01951795
eigenvalues EBANDS = -2568.55618740
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39935849 eV
energy without entropy = -444.37984054 energy(sigma->0) = -444.39285251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.6373386E-04 (-0.3828523E-06)
number of electron 325.9999664 magnetization
augmentation part 9.1468433 magnetization
Broyden mixing:
rms(total) = 0.37437E-03 rms(broyden)= 0.37207E-03
rms(prec ) = 0.42138E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5337
6.8672 3.1882 2.5063 2.5063 1.4627 1.2074 1.2074 1.2145 1.2145 0.9749
0.9749 0.3646 0.4314 0.9030 0.9030 0.9756 0.6614 0.7880 0.7880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.59333081
-Hartree energ DENC = -36762.29762805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40693964
PAW double counting = 34932.69646786 -34263.13159050
entropy T*S EENTRO = -0.01952936
eigenvalues EBANDS = -2568.52928682
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39942223 eV
energy without entropy = -444.37989286 energy(sigma->0) = -444.39291244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.4878521E-04 (-0.4925122E-06)
number of electron 325.9999664 magnetization
augmentation part 9.1466305 magnetization
Broyden mixing:
rms(total) = 0.32155E-03 rms(broyden)= 0.31837E-03
rms(prec ) = 0.35558E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5447
7.1157 3.3055 2.4491 2.4491 1.6720 1.2317 1.2317 1.2831 1.2831 0.3646
0.9983 0.9983 0.4314 0.9894 0.9894 0.6617 0.9355 0.8746 0.8746 0.7562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.59333081
-Hartree energ DENC = -36762.33295895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40798803
PAW double counting = 34933.43990206 -34263.87507064
entropy T*S EENTRO = -0.01954878
eigenvalues EBANDS = -2568.49498774
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39947101 eV
energy without entropy = -444.37992223 energy(sigma->0) = -444.39295475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1528846E-04 (-0.1098815E-06)
number of electron 325.9999664 magnetization
augmentation part 9.1466692 magnetization
Broyden mixing:
rms(total) = 0.17649E-03 rms(broyden)= 0.17613E-03
rms(prec ) = 0.19606E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5645
7.2241 3.3729 2.7892 2.2978 1.7654 1.2688 1.2688 1.4842 1.4842 0.9897
0.9897 0.3646 0.4314 1.1309 0.9528 0.9528 0.9415 0.9415 0.6616 0.7714
0.7714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.59333081
-Hartree energ DENC = -36762.34251234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40814082
PAW double counting = 34933.46922160 -34263.90461707
entropy T*S EENTRO = -0.01953884
eigenvalues EBANDS = -2568.48538548
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39948630 eV
energy without entropy = -444.37994746 energy(sigma->0) = -444.39297335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.1722087E-04 (-0.1793878E-06)
number of electron 325.9999664 magnetization
augmentation part 9.1466638 magnetization
Broyden mixing:
rms(total) = 0.26056E-03 rms(broyden)= 0.26038E-03
rms(prec ) = 0.27473E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5726
7.3982 3.6491 2.7793 2.3134 1.8030 1.8030 1.1597 1.1597 1.3450 1.3450
0.3646 0.9968 0.9968 0.4314 0.9699 0.9699 1.0424 0.6616 0.8905 0.8905
0.7655 0.8628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.59333081
-Hartree energ DENC = -36762.35433918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40844353
PAW double counting = 34933.38039323 -34263.81581927
entropy T*S EENTRO = -0.01953489
eigenvalues EBANDS = -2568.47385197
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39950352 eV
energy without entropy = -444.37996863 energy(sigma->0) = -444.39299189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5324207E-05 (-0.8379963E-07)
number of electron 325.9999664 magnetization
augmentation part 9.1466638 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.59333081
-Hartree energ DENC = -36762.35826285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40839588
PAW double counting = 34933.36374086 -34263.79895573
entropy T*S EENTRO = -0.01953345
eigenvalues EBANDS = -2568.47009858
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39950885 eV
energy without entropy = -444.37997540 energy(sigma->0) = -444.39299770
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
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6 -89.7375 7 -89.4579 8 -89.9293 9 -89.4572 10 -89.9211
11 -90.5461 12 -89.5577 13 -89.6003 14 -89.5651 15 -89.6421
16 -89.7195 17 -89.7236 18 -89.5671 19 -89.9209 20 -89.5792
21 -89.9308 22 -89.5808 23 -89.6357 24 -89.5832 25 -89.5961
26 -89.8611 27 -89.7067 28 -89.4329 29 -89.9293 30 -89.4502
31 -89.9221 32 -89.5607 33 -89.5987 34 -89.5610 35 -89.6398
36 -89.6692 37 -89.8424 38 -89.5931 39 -89.9195 40 -89.5997
41 -89.9273 42 -90.4879 43 -76.5744 44 -76.5834 45 -76.7217
46 -76.7264 47 -76.5103 48 -76.3322 49 -76.7260 50 -76.7252
51 -76.2849 52 -76.5301 53 -76.7206 54 -76.7266 55 -76.5628
56 -76.5415 57 -76.7269 58 -76.7199 59 -39.7909 60 -40.0317
61 -40.0628 62 -39.7396 63 -40.2621 64 -40.0614 65 -40.0324
66 -40.1132 67 -39.7100 68 -40.0353 69 -40.0630 70 -39.7303
71 -40.0616 72 -40.0290 73 -38.5686 74 -68.3867 75 -80.8373
76 -80.5770 77 -80.5876 78 -81.0376 79 -79.9603 80 -79.6848
E-fermi : -0.5517 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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201 3.4315 -0.00000
202 3.4353 -0.00000
203 3.4513 -0.00000
204 3.4565 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3005 2.00000
2 -25.1665 2.00000
3 -24.6396 2.00000
4 -24.5940 2.00000
5 -24.1045 2.00000
6 -21.3048 2.00000
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14 -20.6414 2.00000
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20 -20.5348 2.00000
21 -20.3815 2.00000
22 -20.3479 2.00000
23 -16.4357 2.00000
24 -11.5879 2.00000
25 -11.5780 2.00000
26 -10.9919 2.00000
27 -10.9465 2.00000
28 -10.7844 2.00000
29 -10.6926 2.00000
30 -10.5861 2.00000
31 -10.5697 2.00000
32 -10.5423 2.00000
33 -10.4043 2.00000
34 -10.3405 2.00000
35 -10.2674 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 -24.6399 2.00000
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5 -24.1043 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 28003.11049-33463.97688 27505.39415 95.26503 -105.78908 -150.75475
Hartree 32438.11755-27194.66620 31518.89898 83.73959 -105.92563 -94.49582
E(xc) -1327.95578 -1329.54457 -1327.36397 0.08960 0.00494 -0.19991
Local -64691.51896 56380.62551-63250.79329 -192.15763 215.65513 221.64960
n-local 896.88441 907.48872 909.53252 -2.43462 1.50295 0.11201
augment -25.89613 -17.41162 -26.40827 1.24880 -0.78152 5.22366
Kinetic 4559.45618 4555.58285 4506.39128 13.97838 -5.28314 17.06404
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2455896 -17.3455521 -19.7919354 -0.2708460 -0.6163468 -1.4011795
in kB -2.4723513 -13.2130991 -15.0766491 -0.2063189 -0.4695066 -1.0673585
external PRESSURE = -10.2540332 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.812E+00 0.466E+01 -.833E-04 0.646E-04 0.115E-03
0.127E+02 -.141E+03 -.132E+02 -.130E+02 0.148E+03 0.135E+02 0.343E+00 -.668E+01 -.235E+00 -.593E-05 0.256E-05 0.341E-04
0.180E+02 -.484E+03 -.232E+02 -.186E+02 0.481E+03 0.240E+02 0.546E+00 0.324E+01 -.723E+00 0.247E-04 -.271E-03 0.504E-04
-.206E+03 -.755E+03 -.501E+02 0.248E+03 0.769E+03 0.421E+02 -.412E+02 -.141E+02 0.802E+01 -.753E-04 -.293E-03 -.177E-03
-.435E+02 -.766E+03 0.328E+03 0.538E+02 0.785E+03 -.371E+03 -.103E+02 -.196E+02 0.428E+02 0.560E-04 -.438E-03 0.558E-03
0.479E+02 -.785E+03 -.323E+03 -.573E+02 0.803E+03 0.366E+03 0.938E+01 -.174E+02 -.435E+02 0.751E-04 -.228E-03 -.706E-03
0.195E+03 -.744E+03 0.535E+02 -.235E+03 0.756E+03 -.479E+02 0.400E+02 -.121E+02 -.567E+01 -.604E-04 -.389E-03 0.367E-03
0.156E+03 -.750E+03 -.201E+03 -.165E+03 0.759E+03 0.213E+03 0.927E+01 -.855E+01 -.116E+02 -.156E-03 0.321E-03 0.804E-03
-.188E+03 -.685E+03 0.251E+03 0.199E+03 0.685E+03 -.264E+03 -.103E+02 -.188E+00 0.129E+02 0.187E-03 0.135E-03 0.422E-04
-----------------------------------------------------------------------------------------------
-.696E+02 0.143E+01 0.613E+01 0.284E-13 0.341E-11 -.568E-13 0.696E+02 -.140E+01 -.614E+01 -.985E-03 -.663E-02 0.107E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50093 7.77680 0.68589 -0.000337 -0.010304 0.009282
6.50114 9.75531 4.82072 -0.000060 -0.006452 0.008830
0.75264 7.77414 2.09335 -0.000376 -0.008838 -0.007950
0.75167 9.70314 3.44819 0.000966 -0.018388 -0.002251
6.54969 13.69609 4.72250 -0.013293 -0.029938 -0.017400
0.78948 13.60413 3.33793 -0.010086 0.004528 0.001729
6.51800 11.61008 0.70192 -0.005579 -0.001445 0.009765
6.47428 5.80392 4.79109 0.002060 -0.002246 -0.000202
0.76164 11.60399 2.09248 0.010730 0.012149 0.008281
0.72632 5.78606 3.40477 0.001688 -0.000360 -0.001015
2.57358 16.61900 5.69379 0.032914 0.013787 0.069155
6.50354 7.79060 6.11790 -0.002668 -0.010702 -0.002527
6.50917 9.71321 10.17571 -0.003657 -0.018798 0.003835
0.75667 7.79936 7.51520 -0.001017 -0.008343 -0.004979
0.76057 9.77504 8.80217 0.006933 -0.000682 -0.005241
6.52271 13.60618 10.28741 -0.001646 -0.000831 -0.001169
0.77366 13.70482 8.92999 -0.000410 0.013445 -0.008290
6.51335 11.74956 6.10076 0.000639 -0.001343 0.011897
6.47466 5.78535 10.21542 -0.000041 0.003083 0.003233
0.75683 11.77091 7.51420 0.007617 0.001161 -0.001680
0.72797 5.80625 8.83149 0.000470 -0.002662 0.002864
2.66833 7.77328 0.68605 0.003622 -0.002859 0.012805
2.67169 9.74882 4.81377 0.001896 0.008404 0.016440
4.58459 7.77572 2.09258 0.003549 -0.006721 -0.007515
4.58993 9.70784 3.44350 -0.000998 -0.014913 -0.002521
2.71598 13.64579 4.69138 0.005647 -0.035798 -0.015504
4.64370 13.61474 3.33957 -0.003827 -0.003022 0.002038
2.68083 11.59686 0.72333 0.003162 0.004605 -0.013849
2.64295 5.80150 4.78999 0.001511 -0.007902 -0.002776
4.60838 11.61271 2.08872 -0.016116 0.012947 0.025247
4.55856 5.78710 3.40427 0.003421 0.005198 -0.001770
2.67084 7.78694 6.11570 0.002035 -0.002054 -0.001218
2.67339 9.71081 10.18003 0.003709 -0.011824 0.004689
4.58657 7.79103 7.51337 0.001674 -0.002759 0.003475
4.59107 9.75990 8.80693 -0.004309 -0.002833 -0.005217
2.67753 13.58513 10.31124 -0.009149 0.010645 0.001097
4.58502 13.63837 8.94491 -0.003779 -0.044955 0.033106
2.67334 11.73317 6.10783 0.005571 0.002236 0.011816
2.64265 5.78308 10.21674 0.001796 -0.000366 0.003441
4.59539 11.74054 7.50464 -0.005280 0.002068 0.001451
4.55811 5.80223 8.83180 0.002917 -0.005559 0.002196
4.59404 16.65533 8.05856 -0.108724 0.038769 -0.109820
2.73164 15.00323 5.63388 0.024548 -0.021546 0.006800
0.85120 14.93330 2.30259 0.005024 -0.005693 0.010249
2.55961 4.50377 5.86680 0.000945 -0.002080 -0.001103
0.64229 4.47692 2.34136 -0.000454 0.001492 0.001252
2.77512 14.91023 0.50781 0.011083 -0.013536 -0.004416
0.91287 15.14353 8.11776 0.024267 -0.056325 0.021863
2.55881 4.47587 0.44492 -0.000220 -0.000321 -0.001677
0.64432 4.51561 7.74600 -0.000285 0.001157 0.002119
6.49830 15.05794 5.66332 0.056679 0.084137 -0.005862
4.70504 14.93254 2.29431 0.006677 -0.007316 0.010812
6.39037 4.50708 5.86896 0.000388 0.001896 -0.000666
4.47517 4.47751 2.34118 0.000869 0.005736 0.002130
6.60278 14.93717 0.48115 -0.001860 -0.009326 -0.007308
4.54248 15.03273 8.06554 -0.011352 -0.030831 -0.038388
6.39090 4.47823 0.44389 0.000731 0.003833 -0.002194
4.47499 4.51101 7.74732 0.000723 -0.004005 0.003323
0.08749 15.02755 1.64789 -0.005511 -0.004343 0.010171
7.15100 4.42448 6.52117 0.002469 0.001104 0.000686
1.40053 4.38920 1.68881 0.002492 0.002287 0.001266
2.00756 15.03179 1.15175 -0.002124 -0.015112 -0.002551
0.15443 15.74780 8.00800 -0.087515 0.020562 0.006450
7.14872 4.39128 1.09719 0.001739 0.002739 -0.001123
1.40559 4.42868 7.09501 0.002073 0.002893 0.000838
7.20544 15.73885 5.61463 -0.093020 -0.075673 -0.003723
3.93016 15.03050 1.65262 -0.005602 0.000115 0.002581
3.32004 4.42001 6.51885 0.002084 0.001367 0.002294
5.23308 4.39105 1.68808 0.001722 0.001242 0.000495
5.83657 15.03907 1.13390 0.000914 0.001583 0.002585
3.31703 4.39012 1.09791 0.000859 0.000467 -0.000481
5.23618 4.42754 7.09576 0.002026 -0.001130 -0.000289
3.45538 18.32966 6.96340 0.000982 0.047907 -0.008510
3.51100 17.28978 6.92506 0.001170 -0.037729 0.050574
6.13193 17.06163 7.79971 0.016933 0.009947 0.018956
2.89989 17.23013 4.25739 0.023509 0.010175 -0.031893
4.29295 17.21524 9.52377 0.007609 0.010876 0.004772
0.99003 16.92328 5.87027 0.063233 0.037748 -0.042919
3.40341 20.06552 7.05333 0.012633 0.040739 -0.020200
4.41436 19.87191 5.78566 0.020389 0.124835 -0.020690
-----------------------------------------------------------------------------------
total drift: 0.043707 0.025330 -0.012300
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3995088455 eV
energy without entropy= -444.3799753991 energy(sigma->0) = -444.39299770
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.926 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 0.926 0.164 1.795
6 0.709 0.929 0.151 1.788
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 1.727
10 0.706 0.917 0.148 1.771
11 0.628 0.954 0.484 2.066
12 0.725 0.927 0.057 1.708
13 0.723 0.932 0.062 1.717
14 0.725 0.926 0.057 1.707
15 0.724 0.923 0.060 1.707
16 0.709 0.930 0.151 1.790
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 0.925 0.057 1.706
25 0.723 0.932 0.062 1.717
26 0.704 0.919 0.166 1.789
27 0.710 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 0.940 0.059 1.724
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 0.921 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 0.628 0.957 0.488 2.072
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 4.196
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 2.980 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 0.136 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 0.145 0.004 0.000 0.149
74 0.959 2.264 0.008 3.231
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 5.231
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 810212. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9197. 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): 756.237
User time (sec): 754.581
System time (sec): 1.656
Elapsed time (sec): 756.459
Maximum memory used (kb): 1580240.
Average memory used (kb): N/A
Minor page faults: 174353
Major page faults: 0
Voluntary context switches: 8629