./iterations/neb0_image07_iter51_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 19:37:35
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.857 0.541 0.437- 51 1.66 6 2.36 27 2.36 18 2.38
6 0.104 0.538 0.308- 44 1.68 5 2.36 9 2.36 26 2.36
7 0.850 0.459 0.066- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.194- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.341 0.661 0.517- 76 1.61 43 1.66 78 1.67 74 1.75 80 1.87
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.850 0.537 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.102 0.543 0.825- 48 1.65 36 2.35 16 2.35 20 2.40
18 0.851 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.467 0.692- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.386 0.445- 4 2.36 25 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.357 0.541 0.433- 43 1.64 27 2.35 6 2.36 38 2.39
27 0.608 0.539 0.309- 52 1.68 26 2.35 30 2.36 5 2.36
28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.36
29 0.345 0.230 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.602 0.460 0.195- 25 2.34 7 2.36 27 2.36 28 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 33 2.36 13 2.36 34 2.36 40 2.38
36 0.350 0.537 0.952- 47 1.68 28 2.34 17 2.35 37 2.35
37 0.598 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.350 0.465 0.562- 40 2.38 23 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.465 0.692- 38 2.38 35 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.598 0.660 0.745- 77 1.59 75 1.59 56 1.63 74 1.73
43 0.367 0.596 0.516- 26 1.64 11 1.66
44 0.112 0.590 0.210- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.68
48 0.136 0.603 0.773- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.863 0.592 0.534- 66 0.98 5 1.66
52 0.615 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.68
56 0.598 0.595 0.745- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.064 0.622 0.714- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.942 0.622 0.521- 51 0.98
67 0.514 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.435 0.753 0.657- 79 0.97
74 0.448 0.688 0.646- 42 1.73 11 1.75
75 0.792 0.679 0.718- 42 1.59
76 0.296 0.680 0.379- 11 1.61
77 0.548 0.680 0.879- 42 1.59
78 0.138 0.667 0.569- 11 1.67
79 0.433 0.791 0.662- 73 0.97
80 0.564 0.689 0.491- 11 1.87
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.849098060 0.307552820 0.062982260
0.849762540 0.385202610 0.444610790
0.099098260 0.307357050 0.192737570
0.099274060 0.383485830 0.317726370
0.857306210 0.541301410 0.437196410
0.104343540 0.538163020 0.307851430
0.850048820 0.458794250 0.065834240
0.845380990 0.229671800 0.442118770
0.100272430 0.458857670 0.193561680
0.095233660 0.228924490 0.313907920
0.341498150 0.660891520 0.517439570
0.849441930 0.307938430 0.564943560
0.849709910 0.384140690 0.939089380
0.099421300 0.308958660 0.694084650
0.100181610 0.387479020 0.812571620
0.850160260 0.537394700 0.949197280
0.102030060 0.542554980 0.825297880
0.851027090 0.464003410 0.562138840
0.845394370 0.228929720 0.942578670
0.100212470 0.466567630 0.692378060
0.095589320 0.229985560 0.814994840
0.349050360 0.307577770 0.062956930
0.349239040 0.385978740 0.444561800
0.599029980 0.307663510 0.192679190
0.599771400 0.383748680 0.318197590
0.356601790 0.541465360 0.432727750
0.607745740 0.539189420 0.309004260
0.351765130 0.458533210 0.067799210
0.345292130 0.229584190 0.441912630
0.602175030 0.459570560 0.195224930
0.595389170 0.229239280 0.313994520
0.348923790 0.308175060 0.564469000
0.350108620 0.384291240 0.939731980
0.598983240 0.308298650 0.693543950
0.599587370 0.386300790 0.812453210
0.349828160 0.536567120 0.951910040
0.598212170 0.539540930 0.824405550
0.350121070 0.465205240 0.562186990
0.345567990 0.228911790 0.942704240
0.600356550 0.464582630 0.691570730
0.595394660 0.229609250 0.814757290
0.597989200 0.659700750 0.744885690
0.366592710 0.595696000 0.515597600
0.111662700 0.589644640 0.210304720
0.334537560 0.178154940 0.540690930
0.084197310 0.177188320 0.216024690
0.364421310 0.588832250 0.046777720
0.136495860 0.602602140 0.772707130
0.334328650 0.177343270 0.041007680
0.084507530 0.179290360 0.714214640
0.862551300 0.592157760 0.533670600
0.614812410 0.590935330 0.212227730
0.834265720 0.178298400 0.541002720
0.584529530 0.177577660 0.215913590
0.861237260 0.589771830 0.044249380
0.597722360 0.595288740 0.745199420
0.834441570 0.177360010 0.040866820
0.584427060 0.178723430 0.714547640
0.011838750 0.593409960 0.150059380
0.933424280 0.175130730 0.601279170
0.183131820 0.173729610 0.155795410
0.263641770 0.593890520 0.105656220
0.064302040 0.621991600 0.713947750
0.933365340 0.173855000 0.101093050
0.183963010 0.175659130 0.654313580
0.942197130 0.621966520 0.521075740
0.513782950 0.594252970 0.152576430
0.433626930 0.174735260 0.600915740
0.683471330 0.174084260 0.155700890
0.761972030 0.594269560 0.104820780
0.433285430 0.173935720 0.101233060
0.683710820 0.175341850 0.654417000
0.435482190 0.752898510 0.657252960
0.448258050 0.687969610 0.645965370
0.792294490 0.679002350 0.717551320
0.296013660 0.679508950 0.379188100
0.547611110 0.680273900 0.879065990
0.137816460 0.667367210 0.569351700
0.432736830 0.791163010 0.662294990
0.563767850 0.689243550 0.490774430
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)
0.84909806 0.30755282 0.06298226
0.84976254 0.38520261 0.44461079
0.09909826 0.30735705 0.19273757
0.09927406 0.38348583 0.31772637
0.85730621 0.54130141 0.43719641
0.10434354 0.53816302 0.30785143
0.85004882 0.45879425 0.06583424
0.84538099 0.22967180 0.44211877
0.10027243 0.45885767 0.19356168
0.09523366 0.22892449 0.31390792
0.34149815 0.66089152 0.51743957
0.84944193 0.30793843 0.56494356
0.84970991 0.38414069 0.93908938
0.09942130 0.30895866 0.69408465
0.10018161 0.38747902 0.81257162
0.85016026 0.53739470 0.94919728
0.10203006 0.54255498 0.82529788
0.85102709 0.46400341 0.56213884
0.84539437 0.22892972 0.94257867
0.10021247 0.46656763 0.69237806
0.09558932 0.22998556 0.81499484
0.34905036 0.30757777 0.06295693
0.34923904 0.38597874 0.44456180
0.59902998 0.30766351 0.19267919
0.59977140 0.38374868 0.31819759
0.35660179 0.54146536 0.43272775
0.60774574 0.53918942 0.30900426
0.35176513 0.45853321 0.06779921
0.34529213 0.22958419 0.44191263
0.60217503 0.45957056 0.19522493
0.59538917 0.22923928 0.31399452
0.34892379 0.30817506 0.56446900
0.35010862 0.38429124 0.93973198
0.59898324 0.30829865 0.69354395
0.59958737 0.38630079 0.81245321
0.34982816 0.53656712 0.95191004
0.59821217 0.53954093 0.82440555
0.35012107 0.46520524 0.56218699
0.34556799 0.22891179 0.94270424
0.60035655 0.46458263 0.69157073
0.59539466 0.22960925 0.81475729
0.59798920 0.65970075 0.74488569
0.36659271 0.59569600 0.51559760
0.11166270 0.58964464 0.21030472
0.33453756 0.17815494 0.54069093
0.08419731 0.17718832 0.21602469
0.36442131 0.58883225 0.04677772
0.13649586 0.60260214 0.77270713
0.33432865 0.17734327 0.04100768
0.08450753 0.17929036 0.71421464
0.86255130 0.59215776 0.53367060
0.61481241 0.59093533 0.21222773
0.83426572 0.17829840 0.54100272
0.58452953 0.17757766 0.21591359
0.86123726 0.58977183 0.04424938
0.59772236 0.59528874 0.74519942
0.83444157 0.17736001 0.04086682
0.58442706 0.17872343 0.71454764
0.01183875 0.59340996 0.15005938
0.93342428 0.17513073 0.60127917
0.18313182 0.17372961 0.15579541
0.26364177 0.59389052 0.10565622
0.06430204 0.62199160 0.71394775
0.93336534 0.17385500 0.10109305
0.18396301 0.17565913 0.65431358
0.94219713 0.62196652 0.52107574
0.51378295 0.59425297 0.15257643
0.43362693 0.17473526 0.60091574
0.68347133 0.17408426 0.15570089
0.76197203 0.59426956 0.10482078
0.43328543 0.17393572 0.10123306
0.68371082 0.17534185 0.65441700
0.43548219 0.75289851 0.65725296
0.44825805 0.68796961 0.64596537
0.79229449 0.67900235 0.71755132
0.29601366 0.67950895 0.37918810
0.54761111 0.68027390 0.87906599
0.13781646 0.66736721 0.56935170
0.43273683 0.79116301 0.66229499
0.56376785 0.68924355 0.49077443
position of ions in cartesian coordinates (Angst):
6.50672334 7.78914423 0.68255513
6.51181532 9.75571834 4.81836273
0.75939988 7.78418612 2.08874716
0.76074705 9.71223883 3.44328328
6.56962322 13.70910777 4.73801117
0.79959498 13.62962428 3.33626599
6.51400911 11.61951493 0.71346278
6.47823906 5.81671394 4.79135606
0.76839766 11.62112112 2.09767825
0.72978506 5.79778742 3.40190175
2.61693447 16.73787081 5.60762715
6.50935845 7.79891027 6.12244025
6.51141201 9.72882394 10.17715577
0.76187536 7.82474881 7.52197581
0.76770170 9.81337116 8.80604991
6.51486309 13.61016565 10.28669771
0.78186655 13.74085593 8.94396770
6.52150569 11.75144316 6.09204477
6.47834160 5.79791987 10.21497012
0.76793818 11.81638511 7.50348105
0.73251052 5.82466029 8.83231098
2.67480781 7.78977612 0.68228062
2.67625369 9.77537476 4.81783181
4.59042664 7.79194759 2.08811448
4.59610822 9.71889582 3.44839001
2.73267518 13.71326000 4.68958314
4.65721638 13.65561909 3.34875951
2.69561137 11.61290378 0.73475767
2.64600812 5.81449511 4.78912207
4.61452747 11.63917592 2.11570332
4.56252675 5.80575985 3.40284025
2.67383790 7.80490320 6.11729731
2.68291737 9.73263680 10.18411980
4.59006847 7.80803327 7.51611611
4.59469798 9.78353107 8.80476667
2.68076817 13.58920619 10.31609660
4.58415968 13.66452150 8.93429729
2.68301277 11.78188095 6.09256658
2.64812206 5.79746578 10.21633095
4.60059228 11.76611260 7.49473181
4.56256882 5.81512979 8.82973659
4.58245104 16.70771313 8.07251989
2.80923660 15.08671604 5.58766525
0.85568244 14.93345808 2.27912693
2.56359478 4.51198764 5.85960819
0.64521241 4.48750683 2.34111573
2.79259694 14.91288333 0.50694231
1.04598142 15.26162232 8.37402807
2.56199388 4.49143112 0.44441089
0.64758965 4.54074352 7.74012975
6.60981687 14.99710586 5.78352705
4.71136898 14.96614635 2.29996709
6.39306164 4.51562094 5.86298714
4.47930824 4.49736733 2.33991171
6.59974725 14.93667932 0.47954204
4.58040622 15.07640169 8.07591987
6.39440920 4.49185509 0.44288435
4.47852300 4.52638533 7.74373856
0.09072153 15.02881933 1.62623252
7.15292360 4.43539589 6.51621870
1.40335745 4.39991085 1.68839536
2.02031325 15.04099009 1.14502393
0.49275296 15.75268366 7.73723739
7.15247194 4.40308650 1.09557167
1.40972694 4.44877826 7.09096639
7.22015083 15.75204848 5.64703327
3.93717012 15.05016957 1.65351044
3.32292653 4.42538014 6.51228011
5.23750915 4.40889279 1.68737103
5.83906786 15.05058973 1.13597005
3.32030958 4.40513083 1.09708899
5.23934438 4.44074276 7.09208718
3.33714357 19.06805824 7.12282121
3.43504626 17.42365594 7.00049467
6.07143191 17.19654932 7.77629022
2.26838228 17.20937957 4.10936003
4.19639870 17.22875285 9.52666669
1.05610131 16.90187543 6.17021240
3.31610560 20.03715262 7.17746300
4.32020941 17.45592000 5.31865010
--------------------------------------------------------------------------------------------------------
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 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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 2357
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2101586E+04 (-0.1160250E+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 = 23578.76170146
-Hartree energ DENC = -37755.93831189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09671794
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01567786
eigenvalues EBANDS = -531.43732585
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.58581241 eV
energy without entropy = 2101.57013455 energy(sigma->0) = 2101.58058646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2239349E+04 (-0.2146694E+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 = 23578.76170146
-Hartree energ DENC = -37755.93831189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09671794
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01854298
eigenvalues EBANDS = -2770.78919328
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.76318991 eV
energy without entropy = -137.78173288 energy(sigma->0) = -137.76937090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3265597E+03 (-0.3216267E+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 = 23578.76170146
-Hartree energ DENC = -37755.93831189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09671794
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03087531
eigenvalues EBANDS = -3097.29947861
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.32289352 eV
energy without entropy = -464.29201821 energy(sigma->0) = -464.31260175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1278036E+02 (-0.1273147E+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 = 23578.76170146
-Hartree energ DENC = -37755.93831189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09671794
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03068526
eigenvalues EBANDS = -3110.08002852
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.10325338 eV
energy without entropy = -477.07256812 energy(sigma->0) = -477.09302496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4904159E+00 (-0.4901742E+00)
number of electron 325.9999859 magnetization
augmentation part 12.2297728 magnetization
Broyden mixing:
rms(total) = 0.42816E+01 rms(broyden)= 0.42782E+01
rms(prec ) = 0.44773E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.76170146
-Hartree energ DENC = -37755.93831189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09671794
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03072760
eigenvalues EBANDS = -3110.57040204
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.59366924 eV
energy without entropy = -477.56294165 energy(sigma->0) = -477.58342671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2889606E+02 (-0.1481344E+02)
number of electron 325.9999845 magnetization
augmentation part 9.3602597 magnetization
Broyden mixing:
rms(total) = 0.27112E+01 rms(broyden)= 0.27089E+01
rms(prec ) = 0.27674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8969
0.8969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.76170146
-Hartree energ DENC = -38164.45532513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.55946153
PAW double counting = 19883.15950892 -19214.26882401
entropy T*S EENTRO = 0.02863208
eigenvalues EBANDS = -2693.36463543
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.69760637 eV
energy without entropy = -448.72623845 energy(sigma->0) = -448.70715039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2830525E+01 (-0.2617756E+01)
number of electron 325.9999853 magnetization
augmentation part 8.8384384 magnetization
Broyden mixing:
rms(total) = 0.12719E+01 rms(broyden)= 0.12715E+01
rms(prec ) = 0.13025E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0983
1.0983 1.0983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.76170146
-Hartree energ DENC = -38206.37915010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.29808655
PAW double counting = 26746.03423406 -26076.99360304
entropy T*S EENTRO = -0.02008211
eigenvalues EBANDS = -2652.45014219
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86708115 eV
energy without entropy = -445.84699905 energy(sigma->0) = -445.86038712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.3933386E+00 (-0.1082233E+01)
number of electron 325.9999883 magnetization
augmentation part 9.4722021 magnetization
Broyden mixing:
rms(total) = 0.98287E+00 rms(broyden)= 0.97881E+00
rms(prec ) = 0.10951E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0404
1.5773 0.7719 0.7719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.76170146
-Hartree energ DENC = -38211.25016922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.77985097
PAW double counting = 30655.53015349 -29985.69343756
entropy T*S EENTRO = -0.02222914
eigenvalues EBANDS = -2650.24816397
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.26041975 eV
energy without entropy = -446.23819061 energy(sigma->0) = -446.25301003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) :-0.2362763E+00 (-0.6396690E+00)
number of electron 325.9999847 magnetization
augmentation part 9.0957924 magnetization
Broyden mixing:
rms(total) = 0.64907E+00 rms(broyden)= 0.64334E+00
rms(prec ) = 0.70395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0836
2.1460 0.8859 0.8859 0.4168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.76170146
-Hartree energ DENC = -38240.12690459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.74374982
PAW double counting = 32535.20419240 -31865.84181560
entropy T*S EENTRO = 0.00351125
eigenvalues EBANDS = -2624.12300495
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.49669600 eV
energy without entropy = -446.50020725 energy(sigma->0) = -446.49786642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.3968837E+00 (-0.1480677E+00)
number of electron 325.9999844 magnetization
augmentation part 9.0098006 magnetization
Broyden mixing:
rms(total) = 0.55196E+00 rms(broyden)= 0.55146E+00
rms(prec ) = 0.61166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0560
2.2643 0.9802 0.9802 0.5276 0.5276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.76170146
-Hartree energ DENC = -38267.31884391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14061278
PAW double counting = 34471.04569789 -33801.84741152
entropy T*S EENTRO = 0.00332655
eigenvalues EBANDS = -2598.76676977
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.09981230 eV
energy without entropy = -446.10313885 energy(sigma->0) = -446.10092115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.4389819E+00 (-0.3720459E-01)
number of electron 325.9999848 magnetization
augmentation part 9.0519813 magnetization
Broyden mixing:
rms(total) = 0.42864E+00 rms(broyden)= 0.42856E+00
rms(prec ) = 0.48804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0685
2.3584 1.1353 1.1353 0.6697 0.6697 0.4426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.76170146
-Hartree energ DENC = -38268.70313532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28937181
PAW double counting = 34601.93270005 -33932.49165809
entropy T*S EENTRO = 0.01607989
eigenvalues EBANDS = -2597.34776439
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66083038 eV
energy without entropy = -445.67691028 energy(sigma->0) = -445.66619035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) : 0.3266978E+00 (-0.1783461E+00)
number of electron 325.9999861 magnetization
augmentation part 9.2293945 magnetization
Broyden mixing:
rms(total) = 0.12369E+00 rms(broyden)= 0.11788E+00
rms(prec ) = 0.13033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0704
2.5232 1.1267 1.1267 0.9502 0.6576 0.6576 0.4506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.76170146
-Hartree energ DENC = -38270.68508900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31361775
PAW double counting = 34523.25909154 -33853.62165245
entropy T*S EENTRO = -0.05279843
eigenvalues EBANDS = -2595.19087765
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33413257 eV
energy without entropy = -445.28133414 energy(sigma->0) = -445.31653309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2663699E-01 (-0.1418509E-01)
number of electron 325.9999855 magnetization
augmentation part 9.1816351 magnetization
Broyden mixing:
rms(total) = 0.85753E-01 rms(broyden)= 0.85295E-01
rms(prec ) = 0.96786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9627
2.5295 1.1085 1.1085 0.9764 0.6577 0.6577 0.4620 0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.76170146
-Hartree energ DENC = -38274.13834053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65255170
PAW double counting = 34676.15429172 -34006.55608573
entropy T*S EENTRO = -0.01926037
eigenvalues EBANDS = -2592.09750201
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36076955 eV
energy without entropy = -445.34150919 energy(sigma->0) = -445.35434943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.5315483E-02 (-0.1378904E-02)
number of electron 325.9999856 magnetization
augmentation part 9.1835521 magnetization
Broyden mixing:
rms(total) = 0.55204E-01 rms(broyden)= 0.55162E-01
rms(prec ) = 0.61000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0332
2.5060 1.6417 0.9838 0.9838 0.7416 0.7416 0.6353 0.6353 0.4302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.76170146
-Hartree energ DENC = -38274.53029019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66598310
PAW double counting = 34677.85568865 -34008.25307172
entropy T*S EENTRO = -0.02621447
eigenvalues EBANDS = -2591.71112511
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35545407 eV
energy without entropy = -445.32923960 energy(sigma->0) = -445.34671591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2125956E-02 (-0.5149436E-03)
number of electron 325.9999856 magnetization
augmentation part 9.1818959 magnetization
Broyden mixing:
rms(total) = 0.38042E-01 rms(broyden)= 0.38035E-01
rms(prec ) = 0.44049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
2.7310 2.3491 0.9951 0.9951 0.9054 0.9054 0.6642 0.6642 0.6992 0.4197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.76170146
-Hartree energ DENC = -38275.36000743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71514637
PAW double counting = 34625.77611895 -33956.15498193
entropy T*S EENTRO = -0.02723729
eigenvalues EBANDS = -2590.95019437
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35758003 eV
energy without entropy = -445.33034274 energy(sigma->0) = -445.34850093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2331751E-02 (-0.3358790E-03)
number of electron 325.9999857 magnetization
augmentation part 9.1866906 magnetization
Broyden mixing:
rms(total) = 0.15153E-01 rms(broyden)= 0.15017E-01
rms(prec ) = 0.18187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1315
2.6660 2.2840 1.3538 0.9777 0.9777 0.9620 0.6702 0.6702 0.7312 0.7312
0.4219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.76170146
-Hartree energ DENC = -38276.63809198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79452073
PAW double counting = 34604.39647931 -33934.76159660
entropy T*S EENTRO = -0.03165648
eigenvalues EBANDS = -2589.76314244
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35991178 eV
energy without entropy = -445.32825530 energy(sigma->0) = -445.34935962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1826345E-02 (-0.1121804E-03)
number of electron 325.9999857 magnetization
augmentation part 9.1881813 magnetization
Broyden mixing:
rms(total) = 0.14338E-01 rms(broyden)= 0.14331E-01
rms(prec ) = 0.17108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1294
2.8293 2.4259 1.0401 1.0401 1.1956 1.0520 0.7688 0.7688 0.6656 0.6656
0.6795 0.4211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.76170146
-Hartree energ DENC = -38277.14840382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81718415
PAW double counting = 34614.93740939 -33945.31125533
entropy T*S EENTRO = -0.03168047
eigenvalues EBANDS = -2589.26856772
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36173812 eV
energy without entropy = -445.33005766 energy(sigma->0) = -445.35117797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.2076620E-02 (-0.6986774E-04)
number of electron 325.9999858 magnetization
augmentation part 9.1997761 magnetization
Broyden mixing:
rms(total) = 0.23370E-01 rms(broyden)= 0.23118E-01
rms(prec ) = 0.26604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1798
2.8757 2.2542 1.7303 1.7303 1.0028 1.0028 0.8571 0.8571 0.6555 0.6555
0.4211 0.6476 0.6476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.76170146
-Hartree energ DENC = -38277.55763237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83382785
PAW double counting = 34614.19822344 -33944.57423637
entropy T*S EENTRO = -0.03924882
eigenvalues EBANDS = -2588.86832414
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36381474 eV
energy without entropy = -445.32456592 energy(sigma->0) = -445.35073180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1531037E-02 (-0.5200734E-04)
number of electron 325.9999857 magnetization
augmentation part 9.1913713 magnetization
Broyden mixing:
rms(total) = 0.34628E-02 rms(broyden)= 0.31300E-02
rms(prec ) = 0.42958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2079
3.3333 2.4755 2.1932 1.2509 1.0236 1.0236 0.7918 0.7918 0.6536 0.6536
0.4210 0.9110 0.6937 0.6937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.76170146
-Hartree energ DENC = -38277.93982624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86485088
PAW double counting = 34636.88910975 -33967.28084772
entropy T*S EENTRO = -0.03432007
eigenvalues EBANDS = -2588.50788806
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36534578 eV
energy without entropy = -445.33102572 energy(sigma->0) = -445.35390576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1311965E-02 (-0.3216498E-04)
number of electron 325.9999857 magnetization
augmentation part 9.1905910 magnetization
Broyden mixing:
rms(total) = 0.37522E-02 rms(broyden)= 0.37478E-02
rms(prec ) = 0.43109E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1694
3.1812 2.3344 2.0362 1.4621 1.0229 1.0229 0.9167 0.9167 0.8264 0.8264
0.6522 0.6522 0.4210 0.6345 0.6345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.76170146
-Hartree energ DENC = -38278.02233188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87024440
PAW double counting = 34637.81739392 -33968.21126534
entropy T*S EENTRO = -0.03461417
eigenvalues EBANDS = -2588.42966035
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36665775 eV
energy without entropy = -445.33204358 energy(sigma->0) = -445.35511969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2501367E-03 (-0.8362979E-05)
number of electron 325.9999857 magnetization
augmentation part 9.1931841 magnetization
Broyden mixing:
rms(total) = 0.53580E-02 rms(broyden)= 0.53435E-02
rms(prec ) = 0.64273E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
4.2581 2.6466 2.4936 0.9930 0.9930 1.1728 1.1728 1.0034 1.0034 0.6534
0.6534 0.7940 0.7940 0.4210 0.6712 0.6712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.76170146
-Hartree energ DENC = -38277.85252503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86194935
PAW double counting = 34635.38541168 -33965.77550169
entropy T*S EENTRO = -0.03559697
eigenvalues EBANDS = -2588.59422089
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36690788 eV
energy without entropy = -445.33131091 energy(sigma->0) = -445.35504223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1126602E-02 (-0.1648071E-04)
number of electron 325.9999857 magnetization
augmentation part 9.1903651 magnetization
Broyden mixing:
rms(total) = 0.35478E-02 rms(broyden)= 0.34924E-02
rms(prec ) = 0.37382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
4.6524 2.7676 2.4106 1.2397 1.2397 1.1082 1.1082 1.0086 1.0086 0.8039
0.8039 0.6522 0.6522 0.4210 0.7112 0.6475 0.6475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.76170146
-Hartree energ DENC = -38277.87976526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87150233
PAW double counting = 34643.51005545 -33973.90593414
entropy T*S EENTRO = -0.03396563
eigenvalues EBANDS = -2588.57350291
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36803448 eV
energy without entropy = -445.33406886 energy(sigma->0) = -445.35671261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.2467330E-03 (-0.4182567E-05)
number of electron 325.9999857 magnetization
augmentation part 9.1918807 magnetization
Broyden mixing:
rms(total) = 0.29145E-02 rms(broyden)= 0.28977E-02
rms(prec ) = 0.33805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3462
5.4441 2.7522 2.4449 1.7922 1.3232 1.3232 0.9952 0.9952 0.9129 0.8286
0.8286 0.7664 0.7664 0.6510 0.6510 0.4210 0.6681 0.6681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.76170146
-Hartree energ DENC = -38277.72785494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86504855
PAW double counting = 34639.90728646 -33970.30051047
entropy T*S EENTRO = -0.03496194
eigenvalues EBANDS = -2588.72086455
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36828122 eV
energy without entropy = -445.33331928 energy(sigma->0) = -445.35662724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.2049463E-03 (-0.2681621E-05)
number of electron 325.9999857 magnetization
augmentation part 9.1910613 magnetization
Broyden mixing:
rms(total) = 0.17715E-02 rms(broyden)= 0.17435E-02
rms(prec ) = 0.18576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4533
6.6828 3.2990 2.3688 2.3688 1.4644 1.1285 1.1285 1.0305 1.0305 0.4210
0.6521 0.6521 0.8319 0.8319 0.8142 0.8142 0.7770 0.6582 0.6582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.76170146
-Hartree energ DENC = -38277.52576890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85995345
PAW double counting = 34637.49603099 -33967.88641444
entropy T*S EENTRO = -0.03410587
eigenvalues EBANDS = -2588.92175706
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36848616 eV
energy without entropy = -445.33438029 energy(sigma->0) = -445.35711754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1057336E-03 (-0.2929994E-05)
number of electron 325.9999857 magnetization
augmentation part 9.1918054 magnetization
Broyden mixing:
rms(total) = 0.11692E-02 rms(broyden)= 0.11681E-02
rms(prec ) = 0.12616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4311
6.7882 3.2581 2.3814 2.3814 1.6996 1.2106 1.2106 1.0020 1.0020 0.8376
0.8376 0.6524 0.6524 0.4210 0.7451 0.7451 0.7713 0.6884 0.6884 0.6496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.76170146
-Hartree energ DENC = -38277.32342362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85350149
PAW double counting = 34633.64365419 -33964.03136488
entropy T*S EENTRO = -0.03414607
eigenvalues EBANDS = -2589.12038868
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36859190 eV
energy without entropy = -445.33444583 energy(sigma->0) = -445.35720988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1522217E-04 (-0.4330502E-06)
number of electron 325.9999857 magnetization
augmentation part 9.1918180 magnetization
Broyden mixing:
rms(total) = 0.65233E-03 rms(broyden)= 0.65141E-03
rms(prec ) = 0.69907E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4363
7.0321 2.9971 2.6052 2.4429 1.7119 1.2374 1.2374 0.8729 0.8729 0.9368
0.9368 0.4210 0.6519 0.6519 0.8067 0.8067 0.8754 0.8754 0.8604 0.6642
0.6642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.76170146
-Hartree energ DENC = -38277.31182069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85475383
PAW double counting = 34633.52404421 -33963.91229784
entropy T*S EENTRO = -0.03423742
eigenvalues EBANDS = -2589.13262487
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36860712 eV
energy without entropy = -445.33436970 energy(sigma->0) = -445.35719465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8976433E-05 (-0.1327500E-06)
number of electron 325.9999857 magnetization
augmentation part 9.1918180 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23578.76170146
-Hartree energ DENC = -38277.29598252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85510822
PAW double counting = 34633.84233083 -33964.23055166
entropy T*S EENTRO = -0.03427997
eigenvalues EBANDS = -2589.14881666
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36861610 eV
energy without entropy = -445.33433613 energy(sigma->0) = -445.35718944
--------------------------------------------------------------------------------------------------------
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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31 -90.0491 32 -89.6914 33 -89.7193 34 -89.6882 35 -89.7681
36 -89.7677 37 -89.9723 38 -89.7238 39 -90.0430 40 -89.7327
41 -90.0546 42 -90.6358 43 -76.4063 44 -76.6195 45 -76.8475
46 -76.8443 47 -76.5697 48 -76.3666 49 -76.8435 50 -76.8491
51 -76.4382 52 -76.6265 53 -76.8364 54 -76.8429 55 -76.6233
56 -76.6320 57 -76.8456 58 -76.8399 59 -39.8216 60 -40.1500
61 -40.1796 62 -39.7753 63 -40.1830 64 -40.1796 65 -40.1549
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71 -40.1787 72 -40.1478 73 -38.1245 74 -69.3446 75 -80.8626
76 -80.1432 77 -80.7099 78 -80.4534 79 -78.1572 80 -80.3980
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k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
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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 29703.82366-35394.14607 29269.01817 117.32434 31.36510 81.54812
Hartree 34106.67970-29044.73807 33215.27349 46.70506 38.01783 63.92755
E(xc) -1328.15884 -1329.61377 -1327.42613 0.30966 -0.06366 -0.00935
Local -68069.16932 60170.41432-66705.98203 -162.67837 -75.28405 -150.06928
n-local 894.67178 905.71126 909.50887 -0.70910 -0.18661 1.55237
augment -23.13823 -20.10022 -24.43384 -0.36254 0.20954 1.05859
Kinetic 4566.65860 4547.64816 4501.93078 -2.26949 5.33723 0.62160
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.0760044 -20.2677274 -17.5540377 -1.6804312 -0.6046125 -1.3703843
in kB -3.1049257 -15.4390871 -13.3719145 -1.2800806 -0.4605679 -1.0439001
external PRESSURE = -10.6386424 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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0.207E+03 -.744E+03 -.142E+02 -.240E+03 0.753E+03 0.268E+02 0.334E+02 -.906E+01 -.127E+02 0.369E-02 0.667E-03 0.151E-02
0.233E+02 -.830E+03 -.413E+02 -.244E+02 0.878E+03 0.440E+02 0.998E+00 -.482E+02 -.271E+01 0.185E-03 -.306E-02 -.585E-03
-.237E+03 -.798E+03 0.259E+03 0.260E+03 0.809E+03 -.269E+03 -.233E+02 -.120E+02 0.958E+01 -.466E-02 -.164E-03 0.821E-02
-----------------------------------------------------------------------------------------------
-.677E+02 0.568E+02 0.357E+02 0.568E-13 -.568E-12 -.341E-12 0.677E+02 -.568E+02 -.357E+02 -.658E-03 0.233E-01 0.541E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50672 7.78914 0.68256 0.004067 0.002944 -0.008650
6.51182 9.75572 4.81836 -0.005708 0.005382 0.011375
0.75940 7.78419 2.08875 0.005624 0.001538 0.018843
0.76075 9.71224 3.44328 0.006838 0.006640 0.016187
6.56962 13.70911 4.73801 0.031883 0.007954 0.068224
0.79959 13.62962 3.33627 0.011576 -0.014025 -0.036507
6.51401 11.61951 0.71346 0.023141 0.020076 -0.032767
6.47824 5.81671 4.79136 0.002719 0.004518 0.006241
0.76840 11.62112 2.09768 -0.002438 0.002586 0.021741
0.72979 5.79779 3.40190 0.003240 0.004656 0.000284
2.61693 16.73787 5.60763 0.263059 0.142970 0.111994
6.50936 7.79891 6.12244 0.002790 -0.001797 -0.009922
6.51141 9.72882 10.17716 0.018866 0.009791 0.003441
0.76188 7.82475 7.52198 0.007006 0.011339 0.016080
0.76770 9.81337 8.80605 -0.001275 0.011894 -0.036902
6.51486 13.61017 10.28670 0.023214 0.007793 0.009738
0.78187 13.74086 8.94397 0.015179 -0.054884 0.037553
6.52151 11.75144 6.09204 -0.001693 0.009259 -0.019614
6.47834 5.79792 10.21497 0.003547 0.002273 0.004420
0.76794 11.81639 7.50348 0.000419 -0.001505 0.039287
0.73251 5.82466 8.83231 0.003034 0.016627 -0.011147
2.67481 7.78978 0.68228 0.000391 -0.011107 -0.010612
2.67625 9.77537 4.81783 0.010931 0.001776 0.012237
4.59043 7.79195 2.08811 -0.002487 0.012937 0.025908
4.59611 9.71890 3.44839 -0.002370 0.019870 0.008027
2.73268 13.71326 4.68958 0.008939 0.014648 0.038531
4.65722 13.65562 3.34876 0.027179 -0.040909 -0.028405
2.69561 11.61290 0.73476 0.013442 -0.016833 0.004629
2.64601 5.81450 4.78912 -0.000660 0.023356 0.010616
4.61453 11.63918 2.11570 0.036550 -0.015800 -0.015535
4.56253 5.80576 3.40284 -0.000425 0.002957 -0.002881
2.67384 7.80490 6.11730 -0.002014 0.012885 -0.024482
2.68292 9.73264 10.18412 -0.011735 -0.011986 0.001397
4.59007 7.80803 7.51612 -0.003405 -0.000578 0.007072
4.59470 9.78353 8.80477 0.007377 0.007593 -0.019175
2.68077 13.58921 10.31610 0.056548 -0.021692 0.054845
4.58416 13.66452 8.93430 0.021956 0.056795 -0.049086
2.68301 11.78188 6.09257 -0.007864 -0.030822 -0.003751
2.64812 5.79747 10.21633 -0.000603 0.001258 0.004204
4.60059 11.76611 7.49473 -0.003829 -0.003177 0.041214
4.56257 5.81513 8.82974 0.000603 0.004416 -0.006853
4.58245 16.70771 8.07252 -0.103961 0.036136 0.010625
2.80924 15.08672 5.58767 -0.009576 0.373013 -0.010602
0.85568 14.93346 2.27913 -0.011242 0.012601 -0.007379
2.56359 4.51199 5.85961 0.002842 0.017627 0.007404
0.64521 4.48751 2.34112 0.003512 0.001913 -0.002982
2.79260 14.91288 0.50694 0.004561 0.001214 0.045904
1.04598 15.26162 8.37403 0.005381 -0.106160 -0.106134
2.56199 4.49143 0.44441 0.002297 -0.002770 0.005517
0.64759 4.54074 7.74013 0.003312 0.002517 -0.002502
6.60982 14.99711 5.78353 0.034937 -0.074146 0.011705
4.71137 14.96615 2.29997 0.011318 -0.000661 -0.021994
6.39306 4.51562 5.86299 0.003528 -0.002933 0.004019
4.47931 4.49737 2.33991 0.003223 -0.004206 -0.003833
6.59975 14.93668 0.47954 -0.022587 0.024333 0.023720
4.58041 15.07640 8.07592 -0.012616 0.080759 0.010524
6.39441 4.49186 0.44288 0.001464 -0.004515 0.004561
4.47852 4.52639 7.74374 0.003978 -0.005149 -0.003269
0.09072 15.02882 1.62623 -0.016769 -0.002499 -0.003892
7.15292 4.43540 6.51622 -0.000668 -0.002687 -0.001525
1.40336 4.39991 1.68840 -0.000345 -0.001376 0.002228
2.02031 15.04099 1.14502 -0.002514 0.013961 0.002096
0.49275 15.75268 7.73724 -0.020308 0.029263 0.005167
7.15247 4.40309 1.09557 -0.000275 -0.002558 -0.001954
1.40973 4.44878 7.09097 -0.001147 0.002687 0.003586
7.22015 15.75205 5.64703 -0.024609 0.088558 -0.077374
3.93717 15.05017 1.65351 0.004486 0.014582 -0.002365
3.32293 4.42538 6.51228 0.000266 0.005870 -0.002989
5.23751 4.40889 1.68737 -0.000901 -0.003286 0.000516
5.83907 15.05059 1.13597 -0.002699 0.006195 -0.002622
3.32031 4.40513 1.09709 -0.000099 -0.003067 -0.000809
5.23934 4.44074 7.09209 0.001492 -0.004054 0.001339
3.33714 19.06806 7.12282 -0.015802 0.109410 0.047619
3.43505 17.42366 7.00049 -0.321377 -0.165813 0.332545
6.07143 17.19655 7.77629 -0.048957 -0.015395 -0.039764
2.26838 17.20938 4.10936 -0.092082 0.011222 -0.030914
4.19640 17.22875 9.52667 0.005673 -0.037879 0.131251
1.05610 16.90188 6.17021 0.063482 -0.135475 -0.105952
3.31611 20.03715 7.17746 -0.026855 0.110870 0.016942
4.32021 17.45592 5.31865 0.016025 -0.569718 -0.496209
-----------------------------------------------------------------------------------
total drift: 0.041344 0.018610 0.055569
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.3686160964 eV
energy without entropy= -445.3343361285 energy(sigma->0) = -445.35718944
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.927 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.705 0.922 0.162 1.789
6 0.710 0.926 0.153 1.789
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.059 1.724
10 0.706 0.916 0.148 1.771
11 0.597 0.892 0.461 1.950
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.057 1.704
15 0.724 0.917 0.059 1.700
16 0.712 0.926 0.152 1.790
17 0.706 0.923 0.169 1.797
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.911 0.054 1.692
21 0.706 0.914 0.148 1.769
22 0.724 0.925 0.057 1.707
23 0.724 0.922 0.060 1.706
24 0.724 0.925 0.057 1.706
25 0.723 0.931 0.062 1.717
26 0.704 0.921 0.171 1.796
27 0.711 0.925 0.153 1.789
28 0.726 0.943 0.060 1.729
29 0.706 0.914 0.148 1.768
30 0.726 0.938 0.059 1.723
31 0.706 0.916 0.148 1.771
32 0.725 0.924 0.057 1.706
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.932 0.153 1.796
37 0.705 0.916 0.165 1.786
38 0.725 0.917 0.055 1.698
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.699
41 0.706 0.915 0.148 1.770
42 0.627 0.953 0.486 2.067
43 1.237 2.964 0.005 4.206
44 1.247 2.936 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.936 0.009 4.193
48 1.245 2.944 0.010 4.199
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.245 2.941 0.010 4.195
52 1.247 2.935 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.192
56 1.236 2.972 0.005 4.213
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.147 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.135 0.007 0.000 0.142
74 1.033 2.007 0.008 3.048
75 1.474 3.750 0.006 5.230
76 1.474 3.751 0.006 5.231
77 1.475 3.748 0.006 5.229
78 1.471 3.751 0.004 5.226
79 1.471 3.747 0.007 5.225
80 1.492 3.647 0.004 5.143
--------------------------------------------------
tot 61.83 110.31 5.00 177.13
total amount of memory used by VASP MPI-rank0 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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): 753.820
User time (sec): 752.025
System time (sec): 1.796
Elapsed time (sec): 753.888
Maximum memory used (kb): 1595156.
Average memory used (kb): N/A
Minor page faults: 172080
Major page faults: 0
Voluntary context switches: 9595