iterations/neb0_image04_iter43_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 17:51:58
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 24 2.38 3 2.38 19 2.38
2 0.849 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 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.39
6 0.104 0.538 0.308- 44 1.68 26 2.35 9 2.36 5 2.36
7 0.850 0.459 0.064- 13 2.34 16 2.36 9 2.37 30 2.38
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.338 0.658 0.521- 76 1.60 78 1.65 43 1.68 74 1.70
12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39
15 0.099 0.387 0.812- 33 2.36 13 2.36 14 2.36 20 2.37
16 0.850 0.538 0.948- 55 1.68 37 2.36 7 2.36 17 2.37
17 0.103 0.542 0.823- 48 1.63 36 2.36 16 2.37 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.37 1 2.38
20 0.099 0.465 0.694- 15 2.37 18 2.38 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.386 0.445- 32 2.36 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 24 2.36 2 2.36 23 2.36
26 0.354 0.539 0.433- 43 1.66 6 2.35 27 2.35 38 2.35
27 0.605 0.538 0.308- 52 1.68 26 2.35 30 2.36 5 2.37
28 0.350 0.458 0.066- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.38
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 14 2.37 34 2.37 29 2.39
33 0.349 0.384 0.939- 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 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.38
36 0.349 0.537 0.952- 47 1.67 37 2.34 28 2.34 17 2.36
37 0.596 0.540 0.824- 56 1.64 36 2.34 16 2.36 40 2.38
38 0.349 0.465 0.563- 26 2.35 23 2.37 40 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.599 0.465 0.692- 37 2.38 38 2.38 35 2.38 18 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.603 0.660 0.740- 77 1.61 75 1.62 56 1.65 74 1.70
43 0.353 0.592 0.522- 26 1.66 11 1.68
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.67
48 0.127 0.598 0.752- 63 0.97 17 1.63
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.714- 65 1.01 21 1.69
51 0.855 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.596 0.594 0.743- 37 1.64 42 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 0.151- 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 0.028 0.622 0.737- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.939 0.623 0.519- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.761 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 0.434 0.748 0.656- 79 0.93
74 0.469 0.686 0.631- 42 1.70 11 1.70
75 0.806 0.675 0.720- 42 1.62
76 0.362 0.680 0.383- 11 1.60
77 0.558 0.680 0.877- 42 1.61
78 0.129 0.669 0.547- 11 1.65
79 0.413 0.783 0.680- 73 0.93
80 0.598 0.745 0.511-
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)
0.848309020 0.307026760 0.063057550
0.848953690 0.385107350 0.444843170
0.098306110 0.307007540 0.193030440
0.098647210 0.383137920 0.317876350
0.855777750 0.541130400 0.436812240
0.104320330 0.537592890 0.307781780
0.850300900 0.458910540 0.063880190
0.845063100 0.229276240 0.442177920
0.099916470 0.458516020 0.193492610
0.094908300 0.228529880 0.313899260
0.338328690 0.658345680 0.521405210
0.848750040 0.307668560 0.564493180
0.849015760 0.383466560 0.939016490
0.098881620 0.308160020 0.693724320
0.099480520 0.386549440 0.812091090
0.849581710 0.537968500 0.947959690
0.102608930 0.542381520 0.822626230
0.850066840 0.464008300 0.563203600
0.844965750 0.228456360 0.942739430
0.099244570 0.465473240 0.693758180
0.095109660 0.229281050 0.814928690
0.348320240 0.307042940 0.063059020
0.348431960 0.385631400 0.444976910
0.598267010 0.306924240 0.192896960
0.598720090 0.383114580 0.317887640
0.354296810 0.539077220 0.432729600
0.605356280 0.538200110 0.308201570
0.349869940 0.458201470 0.065935660
0.345044280 0.229112340 0.441973350
0.600614700 0.458768720 0.193776060
0.595129210 0.228598840 0.313974620
0.348613410 0.307760480 0.564105070
0.349313080 0.383540760 0.939415560
0.598524370 0.307938770 0.693598210
0.598855100 0.385912700 0.812275560
0.349452060 0.536714290 0.951526090
0.596150450 0.539631050 0.824223720
0.348754050 0.464650100 0.562856290
0.345105070 0.228416760 0.942766130
0.599041210 0.464604980 0.692482260
0.595055850 0.229197930 0.814798480
0.603026060 0.659723280 0.739919770
0.352998720 0.592275010 0.521919640
0.111244630 0.589589890 0.211811400
0.334005450 0.177899810 0.541232860
0.083671020 0.176872170 0.215936980
0.362506170 0.588523380 0.047007210
0.126895590 0.598480910 0.751809580
0.333800590 0.176909540 0.041113740
0.083997300 0.178490250 0.714477760
0.854671040 0.593673530 0.526414260
0.614449000 0.589779450 0.211271580
0.833809580 0.178108250 0.541494910
0.583966100 0.177002730 0.215887350
0.861509660 0.589573760 0.045164350
0.596166760 0.594482390 0.743453440
0.833901930 0.176947990 0.041042340
0.583914940 0.178314630 0.714694210
0.011376990 0.593453630 0.151295580
0.933147420 0.174657790 0.601560290
0.182715890 0.173236790 0.155854020
0.262461610 0.593938930 0.106337160
0.028286930 0.621585010 0.737406710
0.932921910 0.173333450 0.101167940
0.183463450 0.174858050 0.654550000
0.939043000 0.622513430 0.518520810
0.512925900 0.593989320 0.152507820
0.433255640 0.174367950 0.601333310
0.682946260 0.173384280 0.155760210
0.761469060 0.594376800 0.105215270
0.432834140 0.173314550 0.101215250
0.683296320 0.174777110 0.654671960
0.434224150 0.747713240 0.656394360
0.468731040 0.685731200 0.631341890
0.806317200 0.674648040 0.720136240
0.361765090 0.679707710 0.383497090
0.557895690 0.680322430 0.877112040
0.128567190 0.668671890 0.547354580
0.412825450 0.782673900 0.679580680
0.597585650 0.745497430 0.510530440
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)
0.84830902 0.30702676 0.06305755
0.84895369 0.38510735 0.44484317
0.09830611 0.30700754 0.19303044
0.09864721 0.38313792 0.31787635
0.85577775 0.54113040 0.43681224
0.10432033 0.53759289 0.30778178
0.85030090 0.45891054 0.06388019
0.84506310 0.22927624 0.44217792
0.09991647 0.45851602 0.19349261
0.09490830 0.22852988 0.31389926
0.33832869 0.65834568 0.52140521
0.84875004 0.30766856 0.56449318
0.84901576 0.38346656 0.93901649
0.09888162 0.30816002 0.69372432
0.09948052 0.38654944 0.81209109
0.84958171 0.53796850 0.94795969
0.10260893 0.54238152 0.82262623
0.85006684 0.46400830 0.56320360
0.84496575 0.22845636 0.94273943
0.09924457 0.46547324 0.69375818
0.09510966 0.22928105 0.81492869
0.34832024 0.30704294 0.06305902
0.34843196 0.38563140 0.44497691
0.59826701 0.30692424 0.19289696
0.59872009 0.38311458 0.31788764
0.35429681 0.53907722 0.43272960
0.60535628 0.53820011 0.30820157
0.34986994 0.45820147 0.06593566
0.34504428 0.22911234 0.44197335
0.60061470 0.45876872 0.19377606
0.59512921 0.22859884 0.31397462
0.34861341 0.30776048 0.56410507
0.34931308 0.38354076 0.93941556
0.59852437 0.30793877 0.69359821
0.59885510 0.38591270 0.81227556
0.34945206 0.53671429 0.95152609
0.59615045 0.53963105 0.82422372
0.34875405 0.46465010 0.56285629
0.34510507 0.22841676 0.94276613
0.59904121 0.46460498 0.69248226
0.59505585 0.22919793 0.81479848
0.60302606 0.65972328 0.73991977
0.35299872 0.59227501 0.52191964
0.11124463 0.58958989 0.21181140
0.33400545 0.17789981 0.54123286
0.08367102 0.17687217 0.21593698
0.36250617 0.58852338 0.04700721
0.12689559 0.59848091 0.75180958
0.33380059 0.17690954 0.04111374
0.08399730 0.17849025 0.71447776
0.85467104 0.59367353 0.52641426
0.61444900 0.58977945 0.21127158
0.83380958 0.17810825 0.54149491
0.58396610 0.17700273 0.21588735
0.86150966 0.58957376 0.04516435
0.59616676 0.59448239 0.74345344
0.83390193 0.17694799 0.04104234
0.58391494 0.17831463 0.71469421
0.01137699 0.59345363 0.15129558
0.93314742 0.17465779 0.60156029
0.18271589 0.17323679 0.15585402
0.26246161 0.59393893 0.10633716
0.02828693 0.62158501 0.73740671
0.93292191 0.17333345 0.10116794
0.18346345 0.17485805 0.65455000
0.93904300 0.62251343 0.51852081
0.51292590 0.59398932 0.15250782
0.43325564 0.17436795 0.60133331
0.68294626 0.17338428 0.15576021
0.76146906 0.59437680 0.10521527
0.43283414 0.17331455 0.10121525
0.68329632 0.17477711 0.65467196
0.43422415 0.74771324 0.65639436
0.46873104 0.68573120 0.63134189
0.80631720 0.67464804 0.72013624
0.36176509 0.67970771 0.38349709
0.55789569 0.68032243 0.87711204
0.12856719 0.66867189 0.54735458
0.41282545 0.78267390 0.67958068
0.59758565 0.74549743 0.51053044
position of ions in cartesian coordinates (Angst):
6.50067685 7.77582113 0.68337106
6.50561702 9.75330577 4.82088109
0.75332955 7.77533436 2.09192107
0.75594343 9.70342759 3.44490865
6.55791048 13.70477674 4.73384782
0.79941712 13.61518505 3.33551117
6.51594083 11.62246012 0.69228623
6.47580304 5.80669591 4.79199709
0.76566990 11.61246843 2.09692972
0.72729179 5.78779345 3.40180789
2.59264658 16.67339436 5.65060383
6.50405643 7.79207548 6.11755936
6.50609267 9.71175079 10.17636585
0.75773974 7.80452230 7.51807082
0.76232917 9.78982843 8.80084229
6.51042960 13.62469782 10.27328563
0.78630249 13.73646285 8.91501434
6.51414720 11.75156701 6.10358385
6.47505704 5.78593146 10.21671232
0.76052106 11.78866837 7.51843777
0.72883484 5.80681773 8.83159409
2.66921283 7.77623091 0.68338700
2.67006895 9.76657796 4.82233047
4.58457992 7.77322469 2.09047451
4.58805192 9.70283648 3.44503101
2.71501188 13.65277749 4.68960318
4.63890571 13.63056363 3.34006055
2.68108834 11.60450207 0.71456189
2.64410882 5.80254495 4.78978011
4.60257051 11.61886836 2.10000154
4.56053465 5.78953994 3.40262459
2.67145942 7.79440347 6.11335331
2.67682106 9.71363000 10.18069067
4.58655210 7.79891888 7.51670414
4.58908652 9.77370222 8.80284144
2.67788608 13.59293345 10.31193563
4.56836051 13.66680390 8.93232675
2.67253716 11.76782136 6.09981996
2.64457466 5.78492855 10.21700167
4.59051270 11.76667864 7.50461030
4.55997248 5.80471261 8.83018298
4.62104900 16.70828373 8.01870293
2.70506449 15.00007536 5.65617884
0.85247872 14.93207147 2.29545521
2.55951716 4.50552617 5.86548122
0.64117939 4.47949995 2.34016520
2.77792103 14.90506083 0.50942936
0.97241360 15.15724722 8.14755589
2.55794730 4.48044639 0.44556029
0.64367971 4.52047977 7.74298125
6.54942965 15.03549456 5.70488820
4.70858413 14.93687231 2.28960504
6.38956619 4.51080516 5.86832113
4.47499062 4.48280654 2.33962734
6.60183468 14.93166296 0.48945780
4.56848550 15.05597991 8.05699823
6.39027388 4.48142018 0.44478651
4.47459858 4.51603198 7.74532697
0.08718301 15.02992532 1.63962954
7.15080199 4.42341812 6.51926527
1.40017014 4.38742959 1.68903054
2.01126956 15.04221613 1.15240345
0.21676557 15.74238628 7.99146824
7.14907389 4.38987762 1.09638327
1.40589876 4.42848995 7.09352853
7.19598041 15.76589963 5.61934483
3.93060246 15.04349232 1.65276690
3.32008129 4.41607758 6.51680543
5.23348549 4.39116495 1.68801389
5.83521355 15.05330571 1.14024524
3.31685130 4.38939896 1.09689598
5.23616803 4.42644004 7.09485025
3.32750308 18.93673506 7.11351634
3.59193283 17.36696552 6.84201621
6.17888934 17.08627119 7.80430367
2.77224206 17.21441341 4.15605767
4.27521046 17.22998193 9.50549123
0.98522323 16.93491802 5.93182390
3.16352271 19.82215573 7.36479252
4.57935859 18.88061701 5.53275112
--------------------------------------------------------------------------------------------------------
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 810229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9214. 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 2358
Maximum index for augmentation-charges 4209 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2086609E+04 (-0.1160997E+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 = 22662.68455196
-Hartree energ DENC = -36845.56879768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.42435549
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00131118
eigenvalues EBANDS = -540.01987800
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2086.60889583 eV
energy without entropy = 2086.60758465 energy(sigma->0) = 2086.60845877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2227077E+04 (-0.2137439E+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 = 22662.68455196
-Hartree energ DENC = -36845.56879768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.42435549
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00642708
eigenvalues EBANDS = -2767.08899700
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.46796142 eV
energy without entropy = -140.46153434 energy(sigma->0) = -140.46581906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3250895E+03 (-0.3216155E+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 = 22662.68455196
-Hartree energ DENC = -36845.56879768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.42435549
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03475984
eigenvalues EBANDS = -3092.15013584
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.55743303 eV
energy without entropy = -465.52267319 energy(sigma->0) = -465.54584641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1250097E+02 (-0.1244993E+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 = 22662.68455196
-Hartree energ DENC = -36845.56879768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.42435549
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03255686
eigenvalues EBANDS = -3104.65330899
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.05840320 eV
energy without entropy = -478.02584633 energy(sigma->0) = -478.04755091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.4601974E+00 (-0.4599808E+00)
number of electron 325.9999802 magnetization
augmentation part 12.2494636 magnetization
Broyden mixing:
rms(total) = 0.42793E+01 rms(broyden)= 0.42760E+01
rms(prec ) = 0.44767E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22662.68455196
-Hartree energ DENC = -36845.56879768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.42435549
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03259447
eigenvalues EBANDS = -3105.11346880
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.51860061 eV
energy without entropy = -478.48600615 energy(sigma->0) = -478.50773579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.3063235E+02 (-0.1476293E+02)
number of electron 325.9999764 magnetization
augmentation part 8.4089725 magnetization
Broyden mixing:
rms(total) = 0.38423E+01 rms(broyden)= 0.38403E+01
rms(prec ) = 0.41461E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5797
0.5797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22662.68455196
-Hartree energ DENC = -37243.09074409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.09175412
PAW double counting = 19871.43193299 -19202.64285990
entropy T*S EENTRO = -0.02086480
eigenvalues EBANDS = -2697.22189066
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.88624616 eV
energy without entropy = -447.86538136 energy(sigma->0) = -447.87929123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.6356711E+01 (-0.2866937E+02)
number of electron 325.9999845 magnetization
augmentation part 9.4203546 magnetization
Broyden mixing:
rms(total) = 0.20845E+01 rms(broyden)= 0.20820E+01
rms(prec ) = 0.22031E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7724
1.1488 0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22662.68455196
-Hartree energ DENC = -37273.20008754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88748242
PAW double counting = 23818.54076439 -23148.47763957
entropy T*S EENTRO = -0.02846841
eigenvalues EBANDS = -2674.53143462
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.24295715 eV
energy without entropy = -454.21448874 energy(sigma->0) = -454.23346768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.5994265E+01 (-0.8917458E+00)
number of electron 325.9999842 magnetization
augmentation part 9.5042555 magnetization
Broyden mixing:
rms(total) = 0.12935E+01 rms(broyden)= 0.12933E+01
rms(prec ) = 0.14045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1585
0.4486 0.9557 2.0711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22662.68455196
-Hartree energ DENC = -37315.97483571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.15887326
PAW double counting = 29011.92059069 -28342.38582847
entropy T*S EENTRO = 0.01549047
eigenvalues EBANDS = -2629.54940815
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.24869174 eV
energy without entropy = -448.26418221 energy(sigma->0) = -448.25385523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1856136E+01 (-0.2541403E+01)
number of electron 325.9999819 magnetization
augmentation part 8.9658037 magnetization
Broyden mixing:
rms(total) = 0.96577E+00 rms(broyden)= 0.96125E+00
rms(prec ) = 0.10365E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9389
2.0587 0.9872 0.4279 0.2817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22662.68455196
-Hartree energ DENC = -37344.15411388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.28589859
PAW double counting = 34878.34222274 -34209.87842777
entropy T*S EENTRO = 0.01525694
eigenvalues EBANDS = -2604.56981812
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.39255534 eV
energy without entropy = -446.40781228 energy(sigma->0) = -446.39764098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.8481491E+00 (-0.3974834E+00)
number of electron 325.9999813 magnetization
augmentation part 8.9027089 magnetization
Broyden mixing:
rms(total) = 0.10116E+01 rms(broyden)= 0.10107E+01
rms(prec ) = 0.10715E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8422
2.0020 0.9796 0.4395 0.3949 0.3949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22662.68455196
-Hartree energ DENC = -37345.29605391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.39018416
PAW double counting = 35031.18917640 -34362.57937576
entropy T*S EENTRO = 0.02203587
eigenvalues EBANDS = -2602.83679917
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54440625 eV
energy without entropy = -445.56644211 energy(sigma->0) = -445.55175153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.6612418E+00 (-0.5965546E-01)
number of electron 325.9999820 magnetization
augmentation part 8.9989085 magnetization
Broyden mixing:
rms(total) = 0.72818E+00 rms(broyden)= 0.72782E+00
rms(prec ) = 0.79060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8822
1.8300 0.9479 0.8646 0.8646 0.4571 0.3291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22662.68455196
-Hartree energ DENC = -37344.37724927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.09590873
PAW double counting = 34661.24478853 -33992.36238528
entropy T*S EENTRO = 0.02108553
eigenvalues EBANDS = -2603.07173884
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.88316443 eV
energy without entropy = -444.90424996 energy(sigma->0) = -444.89019294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.6025002E-01 (-0.9115535E+00)
number of electron 325.9999834 magnetization
augmentation part 9.4547948 magnetization
Broyden mixing:
rms(total) = 0.70574E+00 rms(broyden)= 0.69977E+00
rms(prec ) = 0.81467E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8984
2.1106 0.9506 0.9506 0.7668 0.7668 0.4441 0.2996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22662.68455196
-Hartree energ DENC = -37343.90000904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.58802491
PAW double counting = 33810.63406664 -33141.27086143
entropy T*S EENTRO = -0.02100881
eigenvalues EBANDS = -2603.54005288
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94341445 eV
energy without entropy = -444.92240564 energy(sigma->0) = -444.93641151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.5899702E+00 (-0.7314423E-01)
number of electron 325.9999818 magnetization
augmentation part 9.0357834 magnetization
Broyden mixing:
rms(total) = 0.54199E+00 rms(broyden)= 0.53569E+00
rms(prec ) = 0.57429E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8874
2.2069 1.1275 1.1275 0.6261 0.6261 0.6609 0.4243 0.2998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22662.68455196
-Hartree energ DENC = -37346.31462302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.73955156
PAW double counting = 34617.78568145 -33948.49061930
entropy T*S EENTRO = 0.00964802
eigenvalues EBANDS = -2601.64950908
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35344421 eV
energy without entropy = -444.36309223 energy(sigma->0) = -444.35666022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1792804E+00 (-0.1503752E+00)
number of electron 325.9999827 magnetization
augmentation part 9.2307921 magnetization
Broyden mixing:
rms(total) = 0.19981E+00 rms(broyden)= 0.19571E+00
rms(prec ) = 0.22853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9989
2.2675 2.2675 0.7411 0.7411 0.8732 0.8732 0.5292 0.4064 0.2909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22662.68455196
-Hartree energ DENC = -37346.18563871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.88017148
PAW double counting = 34467.39560854 -33797.91588027
entropy T*S EENTRO = -0.06039441
eigenvalues EBANDS = -2601.85445656
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17416376 eV
energy without entropy = -444.11376935 energy(sigma->0) = -444.15403229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1236863E+00 (-0.3266146E-01)
number of electron 325.9999831 magnetization
augmentation part 9.3463202 magnetization
Broyden mixing:
rms(total) = 0.55495E+00 rms(broyden)= 0.55347E+00
rms(prec ) = 0.61354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9031
2.2689 2.2689 0.8717 0.8717 0.7374 0.7374 0.5340 0.4078 0.2914 0.0414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22662.68455196
-Hartree energ DENC = -37338.59872115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.74165872
PAW double counting = 34232.91514485 -33563.25872504
entropy T*S EENTRO = -0.05284537
eigenvalues EBANDS = -2609.61078823
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29785007 eV
energy without entropy = -444.24500469 energy(sigma->0) = -444.28023494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.8737107E-01 (-0.2742328E-02)
number of electron 325.9999830 magnetization
augmentation part 9.3363057 magnetization
Broyden mixing:
rms(total) = 0.46452E+00 rms(broyden)= 0.46451E+00
rms(prec ) = 0.51739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8802
2.1579 2.1579 0.9089 0.9089 0.7602 0.7602 0.5855 0.4147 0.2934 0.3675
0.3675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22662.68455196
-Hartree energ DENC = -37338.56389477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.77523482
PAW double counting = 34257.10331861 -33587.45451809
entropy T*S EENTRO = -0.05836801
eigenvalues EBANDS = -2609.57867772
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21047900 eV
energy without entropy = -444.15211099 energy(sigma->0) = -444.19102299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) : 0.7662444E-01 (-0.4799990E-01)
number of electron 325.9999824 magnetization
augmentation part 9.1658093 magnetization
Broyden mixing:
rms(total) = 0.12921E+00 rms(broyden)= 0.12518E+00
rms(prec ) = 0.13261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8518
2.1224 1.4730 1.4730 1.0417 0.7403 0.7403 0.5587 0.5587 0.6159 0.4240
0.2949 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22662.68455196
-Hartree energ DENC = -37338.60952213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94250052
PAW double counting = 34428.09119223 -33758.49753621
entropy T*S EENTRO = -0.06277974
eigenvalues EBANDS = -2609.56413539
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13385456 eV
energy without entropy = -444.07107482 energy(sigma->0) = -444.11292798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.3960809E-01 (-0.6034067E-02)
number of electron 325.9999825 magnetization
augmentation part 9.2194831 magnetization
Broyden mixing:
rms(total) = 0.96563E-01 rms(broyden)= 0.95449E-01
rms(prec ) = 0.11097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9081
2.1466 1.8639 1.8639 0.7688 0.7688 0.8855 0.8855 0.6886 0.5060 0.5060
0.4326 0.2953 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22662.68455196
-Hartree energ DENC = -37340.55310228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96117199
PAW double counting = 34528.59893430 -33859.03756245
entropy T*S EENTRO = -0.04482076
eigenvalues EBANDS = -2607.66450961
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17346264 eV
energy without entropy = -444.12864189 energy(sigma->0) = -444.15852239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1382820E-01 (-0.7757907E-03)
number of electron 325.9999826 magnetization
augmentation part 9.2164265 magnetization
Broyden mixing:
rms(total) = 0.10582E+00 rms(broyden)= 0.10582E+00
rms(prec ) = 0.11993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9662
2.4987 2.1360 2.1360 0.7318 0.7318 0.9016 0.9016 0.7653 0.7653 0.5204
0.5204 0.4303 0.2953 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22662.68455196
-Hartree energ DENC = -37339.53666902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00812337
PAW double counting = 34541.72242006 -33872.15636258
entropy T*S EENTRO = -0.05119031
eigenvalues EBANDS = -2608.74003853
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18729085 eV
energy without entropy = -444.13610054 energy(sigma->0) = -444.17022741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) :-0.1794524E-02 (-0.6959203E-02)
number of electron 325.9999823 magnetization
augmentation part 9.1460547 magnetization
Broyden mixing:
rms(total) = 0.86911E-01 rms(broyden)= 0.85670E-01
rms(prec ) = 0.95120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9970
2.5481 2.2982 2.2982 1.0762 1.0762 0.7428 0.7428 0.8285 0.8285 0.5011
0.5011 0.5960 0.4293 0.2953 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22662.68455196
-Hartree energ DENC = -37338.48423131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07349626
PAW double counting = 34600.39663204 -33930.85821849
entropy T*S EENTRO = -0.02827955
eigenvalues EBANDS = -2609.85491049
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18908537 eV
energy without entropy = -444.16080583 energy(sigma->0) = -444.17965886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.3484498E-02 (-0.5022125E-03)
number of electron 325.9999823 magnetization
augmentation part 9.1467357 magnetization
Broyden mixing:
rms(total) = 0.84516E-01 rms(broyden)= 0.84467E-01
rms(prec ) = 0.93537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9936
2.6419 2.3597 2.3597 1.1126 1.1126 0.7428 0.7428 0.7060 0.7060 0.7794
0.7014 0.5070 0.5070 0.4301 0.2953 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22662.68455196
-Hartree energ DENC = -37337.67376416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06453299
PAW double counting = 34582.63322625 -33913.09455862
entropy T*S EENTRO = -0.02984122
eigenvalues EBANDS = -2610.65859128
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19256987 eV
energy without entropy = -444.16272865 energy(sigma->0) = -444.18262280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.7711132E-03 (-0.7215586E-04)
number of electron 325.9999823 magnetization
augmentation part 9.1516371 magnetization
Broyden mixing:
rms(total) = 0.75453E-01 rms(broyden)= 0.75453E-01
rms(prec ) = 0.83422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0684
2.8249 2.5144 2.5144 1.3646 1.3646 0.7414 0.7414 0.9790 0.9790 0.7990
0.7990 0.5071 0.5071 0.6089 0.4297 0.2953 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22662.68455196
-Hartree energ DENC = -37337.38081781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06127441
PAW double counting = 34568.27093258 -33898.72980838
entropy T*S EENTRO = -0.03146517
eigenvalues EBANDS = -2610.94834055
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19179876 eV
energy without entropy = -444.16033359 energy(sigma->0) = -444.18131037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.1444732E-03 (-0.1108686E-02)
number of electron 325.9999824 magnetization
augmentation part 9.1818460 magnetization
Broyden mixing:
rms(total) = 0.13343E-01 rms(broyden)= 0.11510E-01
rms(prec ) = 0.13393E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0708
2.9044 2.4449 2.4449 1.4866 1.4866 1.0380 1.0380 0.7432 0.7432 0.8251
0.8251 0.5065 0.5065 0.7525 0.6105 0.4297 0.2953 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22662.68455196
-Hartree energ DENC = -37336.68916930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03343568
PAW double counting = 34522.12207320 -33852.56700880
entropy T*S EENTRO = -0.04459922
eigenvalues EBANDS = -2611.61310094
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19194323 eV
energy without entropy = -444.14734401 energy(sigma->0) = -444.17707682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3307393E-02 (-0.1050434E-03)
number of electron 325.9999824 magnetization
augmentation part 9.1787215 magnetization
Broyden mixing:
rms(total) = 0.46271E-02 rms(broyden)= 0.45339E-02
rms(prec ) = 0.51874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1084
3.4806 2.5133 2.5133 1.6388 1.6388 1.0530 1.0530 0.7425 0.7425 0.8029
0.8029 0.7704 0.7704 0.5068 0.5068 0.6062 0.4297 0.2953 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22662.68455196
-Hartree energ DENC = -37336.36036794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03166567
PAW double counting = 34524.84564827 -33855.29019990
entropy T*S EENTRO = -0.04396231
eigenvalues EBANDS = -2611.94446058
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19525062 eV
energy without entropy = -444.15128831 energy(sigma->0) = -444.18059652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1319127E-02 (-0.6321298E-04)
number of electron 325.9999824 magnetization
augmentation part 9.1853840 magnetization
Broyden mixing:
rms(total) = 0.16784E-01 rms(broyden)= 0.16741E-01
rms(prec ) = 0.19044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1644
4.1950 2.4086 2.4086 1.8611 1.8611 1.1748 1.1748 1.1142 0.7422 0.7422
0.8430 0.8430 0.5068 0.5068 0.4297 0.6991 0.6991 0.5902 0.2953 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22662.68455196
-Hartree energ DENC = -37336.11357289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02878848
PAW double counting = 34528.52207779 -33858.96717475
entropy T*S EENTRO = -0.04505693
eigenvalues EBANDS = -2612.18805762
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19656975 eV
energy without entropy = -444.15151282 energy(sigma->0) = -444.18155077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.5298067E-03 (-0.2695165E-04)
number of electron 325.9999824 magnetization
augmentation part 9.1814101 magnetization
Broyden mixing:
rms(total) = 0.12095E-01 rms(broyden)= 0.12059E-01
rms(prec ) = 0.13290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1746
4.5883 2.4998 2.4998 1.7981 1.7981 1.5447 1.1154 1.1154 0.7431 0.7431
0.8105 0.8105 0.7998 0.5069 0.5069 0.6382 0.6149 0.6149 0.4297 0.2953
0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22662.68455196
-Hartree energ DENC = -37335.79646974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03084227
PAW double counting = 34536.13589937 -33866.58085928
entropy T*S EENTRO = -0.04649044
eigenvalues EBANDS = -2612.50644790
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19709956 eV
energy without entropy = -444.15060911 energy(sigma->0) = -444.18160274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.2320492E-03 (-0.4053243E-05)
number of electron 325.9999824 magnetization
augmentation part 9.1816688 magnetization
Broyden mixing:
rms(total) = 0.14821E-01 rms(broyden)= 0.14812E-01
rms(prec ) = 0.16279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2149
5.0058 2.4477 2.4477 2.0862 1.8009 1.8009 1.0466 1.0466 0.9886 0.9886
0.7423 0.7423 0.8306 0.8306 0.5068 0.5068 0.6986 0.6986 0.4297 0.5946
0.2953 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22662.68455196
-Hartree energ DENC = -37335.74787405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03234627
PAW double counting = 34538.61349817 -33869.05762986
entropy T*S EENTRO = -0.04721576
eigenvalues EBANDS = -2612.55688254
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19733161 eV
energy without entropy = -444.15011585 energy(sigma->0) = -444.18159302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.9772441E-04 (-0.1281452E-04)
number of electron 325.9999824 magnetization
augmentation part 9.1823481 magnetization
Broyden mixing:
rms(total) = 0.15658E-01 rms(broyden)= 0.15656E-01
rms(prec ) = 0.17495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2260
5.5568 2.6872 2.2514 2.2514 1.7910 1.7910 0.9862 0.9862 1.0357 1.0357
0.7424 0.7424 0.8227 0.8227 0.5068 0.5068 0.2953 0.4297 0.7884 0.6844
0.6844 0.6070 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22662.68455196
-Hartree energ DENC = -37335.73074734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03386150
PAW double counting = 34540.49796745 -33870.94093918
entropy T*S EENTRO = -0.04689556
eigenvalues EBANDS = -2612.57710236
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19742933 eV
energy without entropy = -444.15053377 energy(sigma->0) = -444.18179748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) : 0.3335272E-04 (-0.8629208E-05)
number of electron 325.9999824 magnetization
augmentation part 9.1801589 magnetization
Broyden mixing:
rms(total) = 0.87784E-02 rms(broyden)= 0.87586E-02
rms(prec ) = 0.97999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2679
6.1680 2.6437 2.2492 2.2492 1.9487 1.9487 1.0057 1.0057 1.0469 1.0469
0.7425 0.7425 1.0809 0.8978 0.8978 0.5068 0.5068 0.2953 0.4297 0.8307
0.6965 0.6965 0.6002 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22662.68455196
-Hartree energ DENC = -37335.63573625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03279377
PAW double counting = 34539.88512100 -33870.32833591
entropy T*S EENTRO = -0.04587484
eigenvalues EBANDS = -2612.67178991
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19739598 eV
energy without entropy = -444.15152114 energy(sigma->0) = -444.18210436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1244954E-03 (-0.7205153E-05)
number of electron 325.9999824 magnetization
augmentation part 9.1782991 magnetization
Broyden mixing:
rms(total) = 0.29415E-02 rms(broyden)= 0.28777E-02
rms(prec ) = 0.32387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2973
6.5667 2.5916 2.3660 2.3660 2.0900 2.0900 1.0389 1.0389 1.2217 1.2217
0.7424 0.7424 0.9684 0.9684 0.8907 0.8907 0.5068 0.5068 0.7299 0.7299
0.4297 0.6450 0.6016 0.2953 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22662.68455196
-Hartree energ DENC = -37335.57486094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03360574
PAW double counting = 34539.50596750 -33869.95029675
entropy T*S EENTRO = -0.04502171
eigenvalues EBANDS = -2612.73334048
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19752047 eV
energy without entropy = -444.15249876 energy(sigma->0) = -444.18251324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.9383819E-04 (-0.1851266E-05)
number of electron 325.9999824 magnetization
augmentation part 9.1772408 magnetization
Broyden mixing:
rms(total) = 0.70723E-03 rms(broyden)= 0.63121E-03
rms(prec ) = 0.68914E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3207
6.7957 2.7031 2.7031 2.1804 2.1804 2.2951 1.3561 1.3561 0.9919 0.9919
0.7424 0.7424 0.9893 0.9893 0.5068 0.5068 0.8428 0.8428 0.9175 0.4297
0.7306 0.7306 0.7248 0.6012 0.2953 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22662.68455196
-Hartree energ DENC = -37335.53999203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03406834
PAW double counting = 34539.06067965 -33869.50562136
entropy T*S EENTRO = -0.04473045
eigenvalues EBANDS = -2612.76844462
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19761431 eV
energy without entropy = -444.15288386 energy(sigma->0) = -444.18270416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.4224484E-04 (-0.1038055E-05)
number of electron 325.9999824 magnetization
augmentation part 9.1764058 magnetization
Broyden mixing:
rms(total) = 0.20971E-02 rms(broyden)= 0.20844E-02
rms(prec ) = 0.23620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3537
7.2031 3.1895 2.5221 2.2758 2.2758 1.8029 1.8029 1.1662 1.1662 0.9962
0.9962 1.2036 0.7424 0.7424 1.0971 0.8692 0.8692 0.5068 0.5068 0.2953
0.4297 0.8133 0.7942 0.7942 0.6947 0.6009 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22662.68455196
-Hartree energ DENC = -37335.49186192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03372189
PAW double counting = 34538.68703266 -33869.13212861
entropy T*S EENTRO = -0.04446939
eigenvalues EBANDS = -2612.81637735
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19765656 eV
energy without entropy = -444.15318717 energy(sigma->0) = -444.18283343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1485760E-04 (-0.4129687E-06)
number of electron 325.9999824 magnetization
augmentation part 9.1768845 magnetization
Broyden mixing:
rms(total) = 0.12868E-02 rms(broyden)= 0.12853E-02
rms(prec ) = 0.14367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3331
7.1986 3.3200 2.2350 2.2350 2.3588 2.0128 1.5243 1.5243 1.0187 1.0187
1.1514 1.1514 0.7424 0.7424 1.0978 0.8730 0.8730 0.5068 0.5068 0.8130
0.8130 0.2953 0.4297 0.7077 0.7077 0.6756 0.6015 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22662.68455196
-Hartree energ DENC = -37335.47093566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03287005
PAW double counting = 34538.39727224 -33868.84238749
entropy T*S EENTRO = -0.04442483
eigenvalues EBANDS = -2612.83649189
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19767141 eV
energy without entropy = -444.15324658 energy(sigma->0) = -444.18286314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4188227E-05 (-0.1312092E-06)
number of electron 325.9999824 magnetization
augmentation part 9.1768845 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22662.68455196
-Hartree energ DENC = -37335.46189642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03274910
PAW double counting = 34538.40843061 -33868.85334106
entropy T*S EENTRO = -0.04452918
eigenvalues EBANDS = -2612.84551482
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19767560 eV
energy without entropy = -444.15314642 energy(sigma->0) = -444.18283254
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.9333 2 -89.9557 3 -89.9307 4 -89.9257 5 -90.0575
6 -90.0662 7 -89.7880 8 -90.2623 9 -89.7818 10 -90.2573
11 -90.6065 12 -89.8908 13 -89.9285 14 -89.9010 15 -89.9797
16 -90.0669 17 -90.0322 18 -89.9084 19 -90.2551 20 -89.9176
21 -90.2655 22 -89.9258 23 -89.9640 24 -89.9282 25 -89.9249
26 -90.1271 27 -90.0698 28 -89.7636 29 -90.2675 30 -89.7830
31 -90.2536 32 -89.8963 33 -89.9248 34 -89.8997 35 -89.9738
36 -90.0056 37 -90.1436 38 -89.9295 39 -90.2527 40 -89.9455
41 -90.2647 42 -90.5109 43 -76.5376 44 -76.8480 45 -77.0317
46 -77.0348 47 -76.7998 48 -76.6666 49 -77.0331 50 -77.0325
51 -76.5147 52 -76.8317 53 -77.0253 54 -77.0307 55 -76.8285
56 -76.6710 57 -77.0351 58 -77.0294 59 -40.0175 60 -40.3319
61 -40.3663 62 -40.0050 63 -40.5850 64 -40.3647 65 -40.3331
66 -40.2831 67 -39.9935 68 -40.3388 69 -40.3641 70 -39.9706
71 -40.3649 72 -40.3314 73 -38.1168 74 -68.5801 75 -80.6693
76 -80.4489 77 -80.4121 78 -80.7377 79 -77.6861 80 -77.8287
E-fermi : -0.9853 XC(G=0): -5.5462 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9667 2.00000
2 -24.9358 2.00000
3 -24.4228 2.00000
4 -24.3831 2.00000
5 -22.2272 2.00000
6 -21.7713 2.00000
7 -21.7284 2.00000
8 -21.6413 2.00000
9 -21.2418 2.00000
10 -21.2407 2.00000
11 -21.2358 2.00000
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14 -21.0667 2.00000
15 -21.0389 2.00000
16 -20.8011 2.00000
17 -20.7998 2.00000
18 -20.7390 2.00000
19 -20.6769 2.00000
20 -20.5261 2.00000
21 -20.5060 2.00000
22 -20.4500 2.00000
23 -15.4286 2.00000
24 -12.4261 2.00000
25 -11.7490 2.00000
26 -11.4293 2.00000
27 -11.3506 2.00000
28 -11.0061 2.00000
29 -10.9843 2.00000
30 -10.7996 2.00000
31 -10.6645 2.00000
32 -10.4897 2.00000
33 -10.4688 2.00000
34 -10.3637 2.00000
35 -10.3581 2.00000
36 -10.2442 2.00000
37 -10.2235 2.00000
38 -10.1359 2.00000
39 -10.1226 2.00000
40 -10.0933 2.00000
41 -9.7568 2.00000
42 -9.7111 2.00000
43 -9.7050 2.00000
44 -9.6669 2.00000
45 -9.5530 2.00000
46 -9.4046 2.00000
47 -9.3344 2.00000
48 -9.2232 2.00000
49 -9.1279 2.00000
50 -8.9235 2.00000
51 -8.8984 2.00000
52 -8.7611 2.00000
53 -8.7217 2.00000
54 -8.5292 2.00000
55 -8.3726 2.00000
56 -8.1636 2.00000
57 -8.0366 2.00000
58 -7.9709 2.00000
59 -7.8592 2.00000
60 -7.8456 2.00000
61 -7.7446 2.00000
62 -7.7006 2.00000
63 -7.6202 2.00000
64 -7.5025 2.00000
65 -7.1945 2.00000
66 -7.0954 2.00000
67 -7.0521 2.00000
68 -6.9878 2.00000
69 -6.9348 2.00000
70 -6.9285 2.00000
71 -6.8828 2.00000
72 -6.8338 2.00000
73 -6.8241 2.00000
74 -6.7268 2.00000
75 -6.6213 2.00000
76 -6.5803 2.00000
77 -6.4658 2.00000
78 -6.3529 2.00000
79 -6.2986 2.00000
80 -6.1417 2.00000
81 -5.9856 2.00000
82 -5.8991 2.00000
83 -5.7959 2.00000
84 -5.7743 2.00000
85 -5.7261 2.00000
86 -5.7206 2.00000
87 -5.6454 2.00000
88 -5.5980 2.00000
89 -5.5365 2.00000
90 -5.4876 2.00000
91 -5.3553 2.00000
92 -5.3228 2.00000
93 -5.1767 2.00000
94 -5.1509 2.00000
95 -5.0968 2.00000
96 -5.0570 2.00000
97 -5.0560 2.00000
98 -5.0097 2.00000
99 -4.9304 2.00000
100 -4.8629 2.00000
101 -4.8375 2.00000
102 -4.7992 2.00000
103 -4.7621 2.00000
104 -4.7507 2.00000
105 -4.6977 2.00000
106 -4.6939 2.00000
107 -4.6734 2.00000
108 -4.6056 2.00000
109 -4.5765 2.00000
110 -4.5327 2.00000
111 -4.5303 2.00000
112 -4.4799 2.00000
113 -4.4656 2.00000
114 -4.4390 2.00000
115 -4.4082 2.00000
116 -4.2863 2.00000
117 -4.2167 2.00000
118 -4.1746 2.00000
119 -4.1717 2.00000
120 -4.1273 2.00000
121 -4.0941 2.00000
122 -4.0389 2.00000
123 -3.8169 2.00000
124 -3.8065 2.00000
125 -3.7781 2.00000
126 -3.7612 2.00000
127 -3.6704 2.00000
128 -3.5974 2.00000
129 -3.5809 2.00000
130 -3.5454 2.00000
131 -3.5279 2.00000
132 -3.5040 2.00000
133 -3.2959 2.00000
134 -3.2484 2.00000
135 -3.2161 2.00000
136 -2.7215 2.00000
137 -2.6884 2.00000
138 -2.6210 2.00000
139 -2.5234 2.00000
140 -2.3989 2.00000
141 -2.3968 2.00000
142 -2.3861 2.00000
143 -2.3590 2.00000
144 -2.3186 2.00000
145 -2.3092 2.00000
146 -2.2982 2.00000
147 -2.2603 2.00000
148 -2.2279 2.00000
149 -2.2177 2.00000
150 -2.1727 2.00000
151 -2.0411 2.00000
152 -2.0283 2.00000
153 -2.0093 2.00000
154 -1.9486 2.00000
155 -1.8700 2.00000
156 -1.8249 2.00000
157 -1.7145 2.00000
158 -1.5406 2.00062
159 -1.5181 2.00108
160 -1.2847 2.05556
161 -1.1318 1.94153
162 -1.0508 1.52321
163 -0.9522 0.72415
164 -0.7207 -0.06832
165 0.2420 -0.00000
166 0.5521 -0.00000
167 0.5629 -0.00000
168 0.6341 -0.00000
169 0.6401 -0.00000
170 0.6472 -0.00000
171 0.8125 -0.00000
172 0.8381 -0.00000
173 0.8792 -0.00000
174 0.9236 -0.00000
175 0.9907 -0.00000
176 1.1332 -0.00000
177 1.1526 -0.00000
178 1.2982 -0.00000
179 1.4744 -0.00000
180 1.5042 -0.00000
181 1.6189 -0.00000
182 1.6230 -0.00000
183 1.9933 -0.00000
184 2.0037 -0.00000
185 2.0753 -0.00000
186 2.1476 -0.00000
187 2.1703 -0.00000
188 2.2043 -0.00000
189 2.3248 -0.00000
190 2.3784 -0.00000
191 2.3919 -0.00000
192 2.4253 -0.00000
193 2.4486 -0.00000
194 2.4851 -0.00000
195 2.4909 -0.00000
196 2.7353 -0.00000
197 2.7389 -0.00000
198 2.8036 -0.00000
199 2.8999 -0.00000
200 3.0766 -0.00000
201 3.1035 -0.00000
202 3.1149 -0.00000
203 3.1229 -0.00000
204 3.1366 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.9618 2.00000
2 -24.9394 2.00000
3 -24.4223 2.00000
4 -24.3825 2.00000
5 -22.2265 2.00000
6 -21.6140 2.00000
7 -21.6127 2.00000
8 -21.5813 2.00000
9 -21.5797 2.00000
10 -21.4710 2.00000
11 -21.4645 2.00000
12 -21.0738 2.00000
13 -20.9212 2.00000
14 -20.9204 2.00000
15 -20.8803 2.00000
16 -20.8784 2.00000
17 -20.8023 2.00000
18 -20.6845 2.00000
19 -20.6587 2.00000
20 -20.6357 2.00000
21 -20.5249 2.00000
22 -20.4622 2.00000
23 -15.4279 2.00000
24 -11.9023 2.00000
25 -11.8881 2.00000
26 -11.2806 2.00000
27 -11.2514 2.00000
28 -11.0442 2.00000
29 -11.0027 2.00000
30 -10.8922 2.00000
31 -10.8795 2.00000
32 -10.7892 2.00000
33 -10.6839 2.00000
34 -10.5983 2.00000
35 -10.5741 2.00000
36 -10.3912 2.00000
37 -10.3652 2.00000
38 -10.3522 2.00000
39 -10.3048 2.00000
40 -9.7671 2.00000
41 -9.7604 2.00000
42 -9.7245 2.00000
43 -9.6300 2.00000
44 -9.6232 2.00000
45 -9.4767 2.00000
46 -9.4559 2.00000
47 -9.4552 2.00000
48 -9.3972 2.00000
49 -9.3760 2.00000
50 -8.7379 2.00000
51 -8.7225 2.00000
52 -8.6842 2.00000
53 -8.5207 2.00000
54 -8.5132 2.00000
55 -8.4323 2.00000
56 -8.3187 2.00000
57 -8.1112 2.00000
58 -7.8929 2.00000
59 -7.7925 2.00000
60 -7.6123 2.00000
61 -7.6012 2.00000
62 -7.5362 2.00000
63 -7.5100 2.00000
64 -7.3718 2.00000
65 -7.2699 2.00000
66 -6.9918 2.00000
67 -6.9253 2.00000
68 -6.8699 2.00000
69 -6.7896 2.00000
70 -6.7315 2.00000
71 -6.7261 2.00000
72 -6.6274 2.00000
73 -6.5683 2.00000
74 -6.4247 2.00000
75 -6.1893 2.00000
76 -6.0935 2.00000
77 -6.0869 2.00000
78 -6.0273 2.00000
79 -5.9718 2.00000
80 -5.9373 2.00000
81 -5.8904 2.00000
82 -5.8543 2.00000
83 -5.7258 2.00000
84 -5.6351 2.00000
85 -5.5823 2.00000
86 -5.5502 2.00000
87 -5.5308 2.00000
88 -5.4802 2.00000
89 -5.4543 2.00000
90 -5.4337 2.00000
91 -5.4121 2.00000
92 -5.3837 2.00000
93 -5.3197 2.00000
94 -5.2580 2.00000
95 -5.2219 2.00000
96 -5.1601 2.00000
97 -5.0592 2.00000
98 -5.0484 2.00000
99 -5.0124 2.00000
100 -4.9997 2.00000
101 -4.9564 2.00000
102 -4.9328 2.00000
103 -4.9201 2.00000
104 -4.7968 2.00000
105 -4.7577 2.00000
106 -4.7396 2.00000
107 -4.7098 2.00000
108 -4.6757 2.00000
109 -4.5972 2.00000
110 -4.5688 2.00000
111 -4.5624 2.00000
112 -4.4968 2.00000
113 -4.4674 2.00000
114 -4.3913 2.00000
115 -4.3754 2.00000
116 -4.3311 2.00000
117 -4.3197 2.00000
118 -4.2564 2.00000
119 -4.2436 2.00000
120 -4.1265 2.00000
121 -4.1186 2.00000
122 -4.0335 2.00000
123 -3.9959 2.00000
124 -3.9653 2.00000
125 -3.9260 2.00000
126 -3.8952 2.00000
127 -3.8752 2.00000
128 -3.7473 2.00000
129 -3.7078 2.00000
130 -3.5192 2.00000
131 -3.4976 2.00000
132 -3.4291 2.00000
133 -3.3972 2.00000
134 -3.3424 2.00000
135 -3.3198 2.00000
136 -3.2579 2.00000
137 -3.1656 2.00000
138 -3.1432 2.00000
139 -3.1342 2.00000
140 -3.0917 2.00000
141 -2.9625 2.00000
142 -2.9366 2.00000
143 -2.7562 2.00000
144 -2.6914 2.00000
145 -2.4024 2.00000
146 -2.3983 2.00000
147 -2.3095 2.00000
148 -2.2860 2.00000
149 -2.2528 2.00000
150 -2.2191 2.00000
151 -2.2055 2.00000
152 -2.1578 2.00000
153 -2.1079 2.00000
154 -2.0907 2.00000
155 -1.9970 2.00000
156 -1.9826 2.00000
157 -1.9483 2.00000
158 -1.9119 2.00000
159 -1.8975 2.00000
160 -1.7702 2.00000
161 -1.7517 2.00000
162 -1.5384 2.00065
163 -1.1286 1.93102
164 -0.9604 0.79122
165 0.3056 -0.00000
166 0.3090 -0.00000
167 0.7687 -0.00000
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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
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Hartree 33121.35346-27941.41376 32155.71323 54.48044 -38.79150 -58.94583
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Total -6.6137555 -18.9174394 -21.2300013 -1.9433103 0.8822379 -1.1050706
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VOLUME and BASIS-vectors are now :
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0.259E+02 0.621E+03 0.502E+02 -.495E+02 -.642E+03 -.564E+02 0.237E+02 0.209E+02 0.614E+01 -.834E-04 -.261E-02 -.729E-04
0.262E+02 0.623E+03 -.500E+02 -.501E+02 -.644E+03 0.565E+02 0.239E+02 0.209E+02 -.643E+01 -.650E-04 -.342E-02 -.419E-03
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0.261E+02 0.624E+03 0.506E+02 -.500E+02 -.645E+03 -.570E+02 0.239E+02 0.209E+02 0.637E+01 -.587E-04 -.357E-02 0.148E-03
0.261E+02 0.620E+03 -.504E+02 -.497E+02 -.640E+03 0.564E+02 0.237E+02 0.207E+02 -.594E+01 -.436E-04 -.279E-02 0.326E-03
0.396E+02 -.853E+02 0.312E+02 -.447E+02 0.862E+02 -.356E+02 0.504E+01 -.903E+00 0.445E+01 -.529E-04 0.109E-02 0.439E-04
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0.420E+02 -.868E+02 -.284E+02 -.471E+02 0.879E+02 0.329E+02 0.512E+01 -.119E+01 -.443E+01 -.134E-03 0.112E-02 0.216E-03
0.511E+02 -.115E+03 -.898E+01 -.579E+02 0.120E+03 0.736E+01 0.645E+01 -.533E+01 0.147E+01 -.278E-03 0.172E-02 -.481E-03
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0.379E+02 -.827E+02 0.295E+02 -.431E+02 0.837E+02 -.338E+02 0.518E+01 -.974E+00 0.436E+01 -.449E-04 0.120E-02 0.597E-04
-.412E+02 0.110E+03 -.307E+02 0.465E+02 -.110E+03 0.354E+02 -.527E+01 0.860E+00 -.466E+01 -.372E-04 -.411E-03 -.141E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.881E+00 0.470E+01 -.280E-04 -.552E-03 -.270E-04
0.346E+02 -.862E+02 -.325E+02 -.396E+02 0.872E+02 0.368E+02 0.503E+01 -.106E+01 -.439E+01 -.212E-03 0.113E-02 0.205E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.876E+00 -.470E+01 -.324E-04 -.562E-03 -.351E-04
-.412E+02 0.109E+03 0.304E+02 0.464E+02 -.110E+03 -.351E+02 -.527E+01 0.859E+00 0.465E+01 -.279E-04 -.417E-03 0.517E-04
0.233E+01 -.464E+02 0.338E+01 -.540E+00 0.373E+02 -.619E+01 -.152E+01 0.799E+01 0.236E+01 0.138E-02 -.464E-03 -.177E-02
0.204E+02 -.484E+03 -.259E+02 -.237E+02 0.496E+03 0.285E+02 0.338E+01 -.127E+02 -.330E+01 0.467E-02 0.110E-01 -.594E-02
-.207E+03 -.754E+03 -.737E+02 0.249E+03 0.768E+03 0.667E+02 -.417E+02 -.145E+02 0.705E+01 -.503E-02 0.101E-01 -.595E-02
-.330E+01 -.756E+03 0.339E+03 0.950E+01 0.775E+03 -.383E+03 -.616E+01 -.192E+02 0.445E+02 0.506E-02 0.111E-01 0.845E-02
0.473E+02 -.779E+03 -.326E+03 -.576E+02 0.796E+03 0.368E+03 0.103E+02 -.170E+02 -.430E+02 -.114E-02 0.747E-02 -.748E-02
0.184E+03 -.743E+03 0.423E+02 -.222E+03 0.754E+03 -.345E+02 0.383E+02 -.115E+02 -.794E+01 0.387E-02 0.999E-02 0.167E-02
0.902E+02 -.855E+03 -.125E+03 -.985E+02 0.905E+03 0.138E+03 0.753E+01 -.481E+02 -.118E+02 0.570E-02 -.612E-02 -.842E-02
-.158E+03 -.817E+03 0.210E+03 0.161E+03 0.822E+03 -.213E+03 -.283E+01 -.635E+01 0.316E+01 -.342E-02 -.107E-02 0.568E-02
-----------------------------------------------------------------------------------------------
-.756E+02 0.570E+02 0.220E+02 -.568E-13 -.182E-11 0.171E-12 0.756E+02 -.571E+02 -.220E+02 0.962E-02 0.102E+00 -.164E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50068 7.77582 0.68337 0.005065 0.005528 -0.004072
6.50562 9.75331 4.82088 -0.030800 0.039661 -0.004074
0.75333 7.77533 2.09192 0.004751 -0.007321 0.010824
0.75594 9.70343 3.44491 -0.004987 0.026131 0.019064
6.55791 13.70478 4.73385 0.008354 -0.027893 -0.011343
0.79942 13.61519 3.33551 -0.163997 -0.074632 -0.118295
6.51594 11.62246 0.69229 -0.022558 -0.031597 0.055537
6.47580 5.80670 4.79200 0.004083 -0.001308 0.017511
0.76567 11.61247 2.09693 -0.062563 -0.002837 -0.079472
0.72729 5.78779 3.40181 0.004964 -0.006889 -0.005302
2.59265 16.67339 5.65060 -0.331891 -0.051081 0.097927
6.50406 7.79208 6.11756 0.004430 -0.014323 0.001806
6.50609 9.71175 10.17637 0.016974 0.082038 -0.012082
0.75774 7.80452 7.51807 0.004401 0.011503 0.021783
0.76233 9.78983 8.80084 -0.001088 -0.065839 0.024715
6.51043 13.62470 10.27329 0.165931 -0.024945 0.092863
0.78630 13.73646 8.91501 -0.149183 -0.717423 0.412499
6.51415 11.75157 6.10358 -0.003965 0.010307 -0.053071
6.47506 5.78593 10.21671 0.009114 -0.012931 0.002345
0.76052 11.78867 7.51844 -0.007035 0.026835 -0.020163
0.72883 5.80682 8.83159 0.003312 0.015380 -0.035725
2.66921 7.77623 0.68339 -0.008522 -0.018214 -0.012344
2.67007 9.76658 4.82233 0.031559 -0.034709 -0.013149
4.58458 7.77322 2.09047 -0.001456 0.031699 0.026493
4.58805 9.70284 3.44503 0.005276 0.044731 0.012287
2.71501 13.65278 4.68960 -0.014995 0.533811 0.310016
4.63891 13.63056 3.34006 0.157693 -0.038582 -0.034036
2.68109 11.60450 0.71456 0.030407 -0.035546 0.060045
2.64411 5.80254 4.78978 0.002255 0.016439 0.026383
4.60257 11.61887 2.10000 0.069586 0.000402 -0.052074
4.56053 5.78954 3.40262 -0.003600 -0.014330 -0.009848
2.67146 7.79440 6.11335 -0.004788 -0.008059 -0.013617
2.67682 9.71363 10.18069 -0.021201 0.008107 -0.014713
4.58655 7.79892 7.51670 -0.005899 -0.008319 -0.001596
4.58909 9.77370 8.80284 0.006327 0.003868 -0.022839
2.67789 13.59293 10.31194 -0.081550 -0.041073 0.045560
4.56836 13.66680 8.93233 0.114460 0.099521 -0.101762
2.67254 11.76782 6.09982 -0.002444 -0.279670 0.058744
2.64457 5.78493 10.21700 -0.005508 -0.007876 0.012869
4.59051 11.76668 7.50461 0.019627 -0.098654 0.014713
4.55997 5.80471 8.83018 -0.006286 0.002920 -0.024348
4.62105 16.70828 8.01870 0.337146 0.305648 0.066996
2.70506 15.00008 5.65618 0.020471 0.561624 -0.350165
0.85248 14.93207 2.29546 -0.009204 0.034147 -0.035600
2.55952 4.50553 5.86548 0.005832 0.016054 -0.004938
0.64118 4.47950 2.34017 0.003749 0.005887 0.001032
2.77792 14.90506 0.50943 0.007165 0.094162 0.086724
0.97241 15.15725 8.14756 0.239980 0.314848 -0.195175
2.55795 4.48045 0.44556 0.005558 0.001061 -0.000888
0.64368 4.52048 7.74298 0.006563 0.012539 0.010171
6.54943 15.03549 5.70489 -0.125298 -0.100196 0.049174
4.70858 14.93687 2.28961 -0.043451 0.009328 0.028325
6.38957 4.51081 5.86832 0.005586 0.000390 -0.004707
4.47499 4.48281 2.33963 0.003957 -0.007194 0.001932
6.60183 14.93166 0.48946 -0.014691 0.037143 -0.026412
4.56849 15.05598 8.05700 -0.075071 0.343125 -0.010097
6.39027 4.48142 0.44479 0.001376 -0.002033 0.001921
4.47460 4.51603 7.74533 0.007575 0.003822 0.005144
0.08718 15.02993 1.63963 0.025317 -0.013741 0.041431
7.15080 4.42342 6.51927 -0.001883 -0.000680 -0.002638
1.40017 4.38743 1.68903 -0.001858 -0.001336 0.004203
2.01127 15.04222 1.15240 -0.002832 -0.018222 -0.016142
0.21677 15.74239 7.99147 -0.332582 0.414777 -0.150122
7.14907 4.38988 1.09638 -0.002445 -0.002467 -0.002589
1.40590 4.42849 7.09353 -0.005409 0.003127 0.009255
7.19598 15.76590 5.61934 0.081765 0.136489 -0.039430
3.93060 15.04349 1.65277 0.012990 0.014809 -0.003313
3.32008 4.41608 6.51681 -0.004783 0.006307 -0.007011
5.23349 4.39116 1.68801 -0.000035 -0.004149 0.001734
5.83521 15.05331 1.14025 0.024205 -0.027542 -0.029319
3.31685 4.38940 1.09690 -0.001073 -0.002182 -0.001924
5.23617 4.42644 7.09485 -0.001875 0.001065 0.005429
3.32750 18.93674 7.11352 0.264424 -1.086155 -0.448757
3.59193 17.36697 6.84202 0.014108 -0.448289 -0.717395
6.17889 17.08627 7.80430 -0.309529 -0.162747 0.087649
2.77224 17.21441 4.15606 0.042016 -0.331800 0.336448
4.27521 17.22998 9.50549 0.050095 -0.232029 -0.550214
0.98522 16.93492 5.93182 0.830581 -0.102299 -0.110721
3.16352 19.82216 7.36479 -0.687033 2.001628 0.956434
4.57936 18.88062 5.53275 -0.105658 -1.109749 0.333494
-----------------------------------------------------------------------------------
total drift: 0.038560 0.011491 -0.010061
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1976756012 eV
energy without entropy= -444.1531464207 energy(sigma->0) = -444.18283254
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.925 0.057 1.706
2 0.724 0.924 0.061 1.708
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.705 0.921 0.167 1.793
6 0.711 0.928 0.154 1.792
7 0.727 0.932 0.058 1.717
8 0.706 0.915 0.148 1.770
9 0.726 0.937 0.059 1.723
10 0.706 0.916 0.149 1.771
11 0.619 0.908 0.439 1.966
12 0.725 0.926 0.057 1.708
13 0.723 0.929 0.062 1.714
14 0.726 0.922 0.057 1.704
15 0.724 0.920 0.060 1.704
16 0.711 0.921 0.151 1.783
17 0.707 0.933 0.177 1.816
18 0.726 0.918 0.055 1.699
19 0.706 0.917 0.149 1.773
20 0.727 0.915 0.055 1.696
21 0.706 0.914 0.148 1.769
22 0.725 0.925 0.057 1.706
23 0.724 0.923 0.060 1.706
24 0.725 0.925 0.057 1.706
25 0.723 0.929 0.062 1.714
26 0.706 0.921 0.166 1.793
27 0.711 0.922 0.153 1.786
28 0.726 0.941 0.060 1.727
29 0.706 0.914 0.148 1.768
30 0.726 0.934 0.058 1.718
31 0.706 0.917 0.149 1.772
32 0.725 0.924 0.057 1.706
33 0.723 0.931 0.062 1.717
34 0.725 0.924 0.057 1.707
35 0.724 0.923 0.060 1.706
36 0.711 0.934 0.156 1.801
37 0.705 0.923 0.171 1.799
38 0.725 0.923 0.056 1.705
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.699
41 0.706 0.915 0.149 1.770
42 0.621 0.929 0.462 2.012
43 1.240 2.947 0.005 4.192
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.939 0.009 4.195
48 1.246 2.956 0.011 4.213
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.243 2.948 0.010 4.200
52 1.247 2.936 0.009 4.193
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 4.191
56 1.237 2.965 0.005 4.207
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.150 0.006 0.000 0.156
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
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 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.138 0.006 0.000 0.145
73 0.145 0.009 0.001 0.154
74 0.999 2.078 0.006 3.083
75 1.473 3.747 0.005 5.225
76 1.476 3.742 0.006 5.224
77 1.475 3.741 0.005 5.221
78 1.472 3.743 0.004 5.220
79 1.471 3.765 0.008 5.244
80 1.495 3.568 0.001 5.064
--------------------------------------------------
tot 61.84 110.28 4.97 177.08
total amount of memory used by VASP MPI-rank0 810229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9214. 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): 794.281
User time (sec): 792.273
System time (sec): 2.008
Elapsed time (sec): 794.620
Maximum memory used (kb): 1613380.
Average memory used (kb): N/A
Minor page faults: 188000
Major page faults: 0
Voluntary context switches: 9548