iterations/neb0_image04_iter73_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 00:31:36
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.856 0.541 0.437- 51 1.66 6 2.36 27 2.36 18 2.38
6 0.104 0.537 0.308- 44 1.68 9 2.36 26 2.36 5 2.36
7 0.850 0.459 0.064- 13 2.34 30 2.36 9 2.36 16 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.336 0.658 0.521- 76 1.59 78 1.61 43 1.64 74 1.70
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.37
17 0.102 0.542 0.824- 48 1.65 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.694- 15 2.38 18 2.38 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.36 25 2.36 4 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 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.540 0.434- 43 1.65 6 2.36 27 2.36 38 2.38
27 0.606 0.538 0.309- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.602 0.459 0.194- 25 2.34 7 2.36 28 2.36 27 2.37
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 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.351 0.537 0.952- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.598 0.540 0.824- 56 1.65 36 2.35 16 2.37 40 2.39
38 0.349 0.464 0.563- 23 2.37 26 2.38 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 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.605 0.660 0.739- 77 1.59 75 1.60 56 1.63 74 1.71
43 0.354 0.594 0.520- 11 1.64 26 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.048- 62 1.01 36 1.68
48 0.124 0.599 0.753- 63 0.97 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.594 0.527- 66 0.98 5 1.66
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 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 0.593 0.595 0.742- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.011 0.594 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 0.107- 47 1.01
63 0.026 0.622 0.737- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.937 0.623 0.517- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.174 0.601- 45 1.00
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.432 0.747 0.656- 79 0.97
74 0.472 0.686 0.627- 11 1.70 42 1.71
75 0.805 0.675 0.719- 42 1.60
76 0.366 0.679 0.385- 11 1.59
77 0.557 0.680 0.874- 42 1.59
78 0.131 0.669 0.548- 11 1.61
79 0.419 0.784 0.673- 73 0.97
80 0.586 0.740 0.522-
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)
0.848370810 0.307272100 0.063082170
0.848587480 0.385273140 0.444873320
0.098374620 0.307105390 0.193184850
0.098245280 0.383328160 0.318075620
0.855958160 0.540958780 0.436734190
0.103586260 0.537387430 0.307504220
0.850055360 0.458797600 0.064482550
0.845263990 0.229290150 0.442155840
0.099464570 0.458362320 0.192647750
0.095158370 0.228561980 0.314033610
0.335565210 0.658051890 0.520898100
0.848932650 0.307732170 0.564580140
0.849321710 0.383804680 0.938953100
0.098993220 0.308238210 0.693666640
0.099293260 0.386381360 0.812316690
0.850983030 0.537932620 0.948992820
0.102059770 0.541552410 0.824491560
0.849932220 0.464021210 0.562810520
0.845180860 0.228524320 0.942595050
0.098896130 0.465298060 0.693704910
0.095295400 0.229414900 0.814775630
0.348354310 0.307033280 0.063107530
0.348841900 0.385292900 0.444178070
0.598327570 0.307235070 0.193214120
0.599203540 0.383537230 0.317870590
0.354006390 0.539769890 0.433987300
0.606006400 0.538299910 0.308981360
0.350825440 0.458050210 0.066873750
0.345226280 0.229254400 0.441968950
0.601752230 0.458935850 0.193638130
0.595259950 0.228638770 0.314021500
0.348642880 0.307737520 0.564225650
0.349156430 0.383612510 0.939355680
0.598649600 0.307910880 0.693357470
0.599223800 0.385792120 0.812508680
0.350687850 0.536797410 0.951901660
0.598161250 0.540149800 0.823718100
0.348979840 0.463912190 0.563335010
0.345137600 0.228394260 0.942698740
0.599693850 0.464330650 0.692779920
0.595089340 0.229229000 0.814778780
0.605008600 0.659821530 0.738807000
0.354052720 0.593661870 0.520044050
0.110689130 0.589725720 0.211885320
0.334137680 0.178046080 0.541209080
0.083901930 0.176905080 0.216026210
0.363011410 0.588861280 0.047744850
0.123897710 0.598795440 0.752551370
0.334011140 0.176870340 0.041049330
0.084192490 0.178561230 0.714548390
0.854093240 0.593535910 0.527448150
0.614490850 0.590012350 0.211960090
0.834055460 0.178079570 0.541393370
0.584184800 0.176978120 0.216006230
0.861719140 0.590122000 0.044840640
0.592787750 0.595406100 0.742424200
0.834086810 0.176971930 0.040910510
0.584139140 0.178313510 0.714738530
0.011068510 0.593547400 0.151395850
0.933298930 0.174678150 0.601524480
0.182854420 0.173265980 0.155895900
0.262218890 0.593903010 0.106506520
0.025643020 0.622324910 0.737258950
0.932987770 0.173355170 0.101111720
0.183595700 0.174940990 0.654615300
0.937442430 0.622621480 0.517266930
0.513188040 0.594064820 0.152965800
0.433408390 0.174489260 0.601229160
0.683071820 0.173400920 0.155790120
0.761622830 0.594294050 0.104844870
0.432982380 0.173342400 0.101211790
0.683482220 0.174820290 0.654706810
0.432088630 0.746901910 0.656349880
0.471768490 0.685738070 0.627032230
0.805496370 0.674692640 0.718891560
0.365915890 0.678813820 0.384599370
0.556846340 0.679954620 0.873738990
0.131421920 0.668921480 0.547579030
0.418569130 0.784173970 0.672642180
0.585865670 0.740318160 0.522446410
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)
0.84837081 0.30727210 0.06308217
0.84858748 0.38527314 0.44487332
0.09837462 0.30710539 0.19318485
0.09824528 0.38332816 0.31807562
0.85595816 0.54095878 0.43673419
0.10358626 0.53738743 0.30750422
0.85005536 0.45879760 0.06448255
0.84526399 0.22929015 0.44215584
0.09946457 0.45836232 0.19264775
0.09515837 0.22856198 0.31403361
0.33556521 0.65805189 0.52089810
0.84893265 0.30773217 0.56458014
0.84932171 0.38380468 0.93895310
0.09899322 0.30823821 0.69366664
0.09929326 0.38638136 0.81231669
0.85098303 0.53793262 0.94899282
0.10205977 0.54155241 0.82449156
0.84993222 0.46402121 0.56281052
0.84518086 0.22852432 0.94259505
0.09889613 0.46529806 0.69370491
0.09529540 0.22941490 0.81477563
0.34835431 0.30703328 0.06310753
0.34884190 0.38529290 0.44417807
0.59832757 0.30723507 0.19321412
0.59920354 0.38353723 0.31787059
0.35400639 0.53976989 0.43398730
0.60600640 0.53829991 0.30898136
0.35082544 0.45805021 0.06687375
0.34522628 0.22925440 0.44196895
0.60175223 0.45893585 0.19363813
0.59525995 0.22863877 0.31402150
0.34864288 0.30773752 0.56422565
0.34915643 0.38361251 0.93935568
0.59864960 0.30791088 0.69335747
0.59922380 0.38579212 0.81250868
0.35068785 0.53679741 0.95190166
0.59816125 0.54014980 0.82371810
0.34897984 0.46391219 0.56333501
0.34513760 0.22839426 0.94269874
0.59969385 0.46433065 0.69277992
0.59508934 0.22922900 0.81477878
0.60500860 0.65982153 0.73880700
0.35405272 0.59366187 0.52004405
0.11068913 0.58972572 0.21188532
0.33413768 0.17804608 0.54120908
0.08390193 0.17690508 0.21602621
0.36301141 0.58886128 0.04774485
0.12389771 0.59879544 0.75255137
0.33401114 0.17687034 0.04104933
0.08419249 0.17856123 0.71454839
0.85409324 0.59353591 0.52744815
0.61449085 0.59001235 0.21196009
0.83405546 0.17807957 0.54139337
0.58418480 0.17697812 0.21600623
0.86171914 0.59012200 0.04484064
0.59278775 0.59540610 0.74242420
0.83408681 0.17697193 0.04091051
0.58413914 0.17831351 0.71473853
0.01106851 0.59354740 0.15139585
0.93329893 0.17467815 0.60152448
0.18285442 0.17326598 0.15589590
0.26221889 0.59390301 0.10650652
0.02564302 0.62232491 0.73725895
0.93298777 0.17335517 0.10111172
0.18359570 0.17494099 0.65461530
0.93744243 0.62262148 0.51726693
0.51318804 0.59406482 0.15296580
0.43340839 0.17448926 0.60122916
0.68307182 0.17340092 0.15579012
0.76162283 0.59429405 0.10484487
0.43298238 0.17334240 0.10121179
0.68348222 0.17482029 0.65470681
0.43208863 0.74690191 0.65634988
0.47176849 0.68573807 0.62703223
0.80549637 0.67469264 0.71889156
0.36591589 0.67881382 0.38459937
0.55684634 0.67995462 0.87373899
0.13142192 0.66892148 0.54757903
0.41856913 0.78417397 0.67264218
0.58586567 0.74031816 0.52244641
position of ions in cartesian coordinates (Angst):
6.50115035 7.78203466 0.68363788
6.50281072 9.75750460 4.82120784
0.75385455 7.77781253 2.09359445
0.75286341 9.70824565 3.44706819
6.55929298 13.70043025 4.73300197
0.79379187 13.60998153 3.33250318
6.51405923 11.61959978 0.69881416
6.47734248 5.80704820 4.79175780
0.76220695 11.60857579 2.08777376
0.72920811 5.78860642 3.40326388
2.57146976 16.66595378 5.64510814
6.50545579 7.79368648 6.11850177
6.50843720 9.72031409 10.17567887
0.75859494 7.80650255 7.51744573
0.76089418 9.78557160 8.80328717
6.52116806 13.62378912 10.28448193
0.78209422 13.71546465 8.93522940
6.51311560 11.75189397 6.09932394
6.47670545 5.78765263 10.21514763
0.75785093 11.78423173 7.51786047
0.73025818 5.81020764 8.82993534
2.66947391 7.77598626 0.68391271
2.67321036 9.75800504 4.81367323
4.58504400 7.78109683 2.09391165
4.59175665 9.71354059 3.44484623
2.71278637 13.67032019 4.70323321
4.64388764 13.63309118 3.34851133
2.68841043 11.60067123 0.72472822
2.64550351 5.80614279 4.78973242
4.61128751 11.62310112 2.09850676
4.56153652 5.79055122 3.40313264
2.67168525 7.79382198 6.11466007
2.67562064 9.71544715 10.18004174
4.58751175 7.79821253 7.51409518
4.59191190 9.77064839 8.80536782
2.68735606 13.59503857 10.31600578
4.58376947 13.67994186 8.92684722
2.67426741 11.74913291 6.10500797
2.64482394 5.78435871 10.21627135
4.59551394 11.75973091 7.50783612
4.56022912 5.80549950 8.82996948
4.63624140 16.71077203 8.00664355
2.71314140 15.03519925 5.63585258
0.84822187 14.93551153 2.29625630
2.56053046 4.50923063 5.86522351
0.64294888 4.48033344 2.34113220
2.78179274 14.91361855 0.51742335
0.94944054 15.16521307 8.15559486
2.55956077 4.47945360 0.44486226
0.64517547 4.52227742 7.74374669
6.54500191 15.03200916 5.71609274
4.70890483 14.94277078 2.29706660
6.39145040 4.51007881 5.86722071
4.47666654 4.48218326 2.34091568
6.60343994 14.94554780 0.48594967
4.54259181 15.07937397 8.04584409
6.39169063 4.48202649 0.44335783
4.47631664 4.51600362 7.74580728
0.08481910 15.03230016 1.64071619
7.15196303 4.42393376 6.51887719
1.40123171 4.38816886 1.68948440
2.00940958 15.04130641 1.15423885
0.19650503 15.76112514 7.98986693
7.14957858 4.39042771 1.09577400
1.40691221 4.43059050 7.09423621
7.18371509 15.76863613 5.60575621
3.93261127 15.04540444 1.65773015
3.32125183 4.41914990 6.51567673
5.23444766 4.39158638 1.68833804
5.83639191 15.05120997 1.13623112
3.31798728 4.39010429 1.09685848
5.23759260 4.42753363 7.09522792
3.31113838 18.91618715 7.11303430
3.61520912 17.36713951 6.79531130
6.17259923 17.08740074 7.79081475
2.80405006 17.19177457 4.16800337
4.26716919 17.22066670 9.46893661
1.00709932 16.94123919 5.93425632
3.20753710 19.86014680 7.28959819
4.48954722 18.74944578 5.66188758
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2353
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2091525E+04 (-0.1161050E+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 = 22825.30606424
-Hartree energ DENC = -37004.63096961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74462151
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00166131
eigenvalues EBANDS = -538.98398284
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2091.52474750 eV
energy without entropy = 2091.52308619 energy(sigma->0) = 2091.52419373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2230603E+04 (-0.2141902E+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 = 22825.30606424
-Hartree energ DENC = -37004.63096961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74462151
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00353147
eigenvalues EBANDS = -2769.58905393
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.07845343 eV
energy without entropy = -139.08198490 energy(sigma->0) = -139.07963059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3254730E+03 (-0.3210093E+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 = 22825.30606424
-Hartree energ DENC = -37004.63096961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74462151
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02939582
eigenvalues EBANDS = -3095.02913352
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.55146030 eV
energy without entropy = -464.52206448 energy(sigma->0) = -464.54166170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1286319E+02 (-0.1281399E+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 = 22825.30606424
-Hartree energ DENC = -37004.63096961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74462151
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02999934
eigenvalues EBANDS = -3107.89171975
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.41465005 eV
energy without entropy = -477.38465071 energy(sigma->0) = -477.40465027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4370383E+00 (-0.4367849E+00)
number of electron 325.9999741 magnetization
augmentation part 12.2578958 magnetization
Broyden mixing:
rms(total) = 0.43026E+01 rms(broyden)= 0.42994E+01
rms(prec ) = 0.45015E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37004.63096961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74462151
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03004308
eigenvalues EBANDS = -3108.32871426
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.85168831 eV
energy without entropy = -477.82164523 energy(sigma->0) = -477.84167395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2868380E+02 (-0.1490248E+02)
number of electron 325.9999836 magnetization
augmentation part 8.4137353 magnetization
Broyden mixing:
rms(total) = 0.38014E+01 rms(broyden)= 0.37995E+01
rms(prec ) = 0.41117E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5909
0.5909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37405.89030762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.42415661
PAW double counting = 19927.21682122 -19258.46891928
entropy T*S EENTRO = -0.00555997
eigenvalues EBANDS = -2698.63201548
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.16788607 eV
energy without entropy = -449.16232610 energy(sigma->0) = -449.16603275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.4148194E+01 (-0.2465842E+02)
number of electron 325.9999753 magnetization
augmentation part 9.4357677 magnetization
Broyden mixing:
rms(total) = 0.20568E+01 rms(broyden)= 0.20544E+01
rms(prec ) = 0.21832E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7837
1.1632 0.4041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37430.81501476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.25233697
PAW double counting = 23965.23065584 -23295.20587921
entropy T*S EENTRO = -0.01713523
eigenvalues EBANDS = -2678.94898257
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.31608050 eV
energy without entropy = -453.29894528 energy(sigma->0) = -453.31036876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.6028734E+01 (-0.9687399E+00)
number of electron 325.9999757 magnetization
augmentation part 9.4522976 magnetization
Broyden mixing:
rms(total) = 0.12660E+01 rms(broyden)= 0.12658E+01
rms(prec ) = 0.13512E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1229
0.4514 0.9878 1.9297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37477.22439288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.60764204
PAW double counting = 29289.15978902 -28619.65945323
entropy T*S EENTRO = -0.05894085
eigenvalues EBANDS = -2630.29992895
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.28734639 eV
energy without entropy = -447.22840554 energy(sigma->0) = -447.26769944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1715774E+01 (-0.1793617E+01)
number of electron 325.9999798 magnetization
augmentation part 8.9022330 magnetization
Broyden mixing:
rms(total) = 0.10379E+01 rms(broyden)= 0.10318E+01
rms(prec ) = 0.10832E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9404
1.9299 1.0167 0.4075 0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37504.22033826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.76086090
PAW double counting = 34480.71453232 -33812.27246033
entropy T*S EENTRO = 0.00611961
eigenvalues EBANDS = -2605.74822483
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57157216 eV
energy without entropy = -445.57769177 energy(sigma->0) = -445.57361203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.5907238E+00 (-0.3570827E+00)
number of electron 325.9999795 magnetization
augmentation part 9.0150104 magnetization
Broyden mixing:
rms(total) = 0.80925E+00 rms(broyden)= 0.80917E+00
rms(prec ) = 0.84995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0136
1.4029 1.2610 1.2610 0.4695 0.6735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37509.29415884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.11689064
PAW double counting = 34939.83617979 -34271.04021786
entropy T*S EENTRO = 0.00531242
eigenvalues EBANDS = -2600.79279293
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.98084833 eV
energy without entropy = -444.98616074 energy(sigma->0) = -444.98261913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.9596521E-02 (-0.8290459E+00)
number of electron 325.9999763 magnetization
augmentation part 9.5229146 magnetization
Broyden mixing:
rms(total) = 0.81685E+00 rms(broyden)= 0.80973E+00
rms(prec ) = 0.93441E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9597
2.1645 0.8019 0.8019 0.9028 0.4566 0.6307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37516.09620025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.11295844
PAW double counting = 34298.80533712 -33629.57511184
entropy T*S EENTRO = 0.01445235
eigenvalues EBANDS = -2594.42062608
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.97125181 eV
energy without entropy = -444.98570416 energy(sigma->0) = -444.97606926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.3105940E-01 (-0.6243599E+00)
number of electron 325.9999787 magnetization
augmentation part 9.0582528 magnetization
Broyden mixing:
rms(total) = 0.52446E+00 rms(broyden)= 0.51885E+00
rms(prec ) = 0.56411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9605
2.1865 1.2672 1.0240 0.6899 0.6899 0.4950 0.3710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37516.37239057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11157448
PAW double counting = 35219.63355920 -34550.57791013
entropy T*S EENTRO = 0.01320574
eigenvalues EBANDS = -2594.93616958
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94019241 eV
energy without entropy = -444.95339815 energy(sigma->0) = -444.94459432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.3127068E+00 (-0.2963422E-01)
number of electron 325.9999788 magnetization
augmentation part 9.0357458 magnetization
Broyden mixing:
rms(total) = 0.40147E+00 rms(broyden)= 0.40108E+00
rms(prec ) = 0.44424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0301
2.2082 2.2082 0.8427 0.8427 0.5513 0.5513 0.4390 0.5973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37517.80300183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49530808
PAW double counting = 35123.21908751 -34453.94618477
entropy T*S EENTRO = 0.00628135
eigenvalues EBANDS = -2593.78691439
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.62748560 eV
energy without entropy = -444.63376695 energy(sigma->0) = -444.62957938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.1488603E+00 (-0.1312791E+00)
number of electron 325.9999780 magnetization
augmentation part 9.1928001 magnetization
Broyden mixing:
rms(total) = 0.12069E+00 rms(broyden)= 0.11748E+00
rms(prec ) = 0.12644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9694
2.2118 2.2118 0.8342 0.8342 0.5750 0.5750 0.6329 0.4249 0.4249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37514.71886843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36089507
PAW double counting = 34818.39255878 -34148.91944803
entropy T*S EENTRO = -0.02969563
eigenvalues EBANDS = -2596.75200551
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47862531 eV
energy without entropy = -444.44892968 energy(sigma->0) = -444.46872676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2089079E-01 (-0.7453563E-02)
number of electron 325.9999780 magnetization
augmentation part 9.2071630 magnetization
Broyden mixing:
rms(total) = 0.10209E+00 rms(broyden)= 0.10199E+00
rms(prec ) = 0.10928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9879
2.3198 2.3198 0.6856 0.6856 0.8874 0.8874 0.5522 0.5522 0.5546 0.4351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37513.40378368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32505360
PAW double counting = 34808.98120369 -34139.49732849
entropy T*S EENTRO = -0.02672243
eigenvalues EBANDS = -2598.06587723
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49951609 eV
energy without entropy = -444.47279366 energy(sigma->0) = -444.49060862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.3147388E-01 (-0.5294164E-02)
number of electron 325.9999776 magnetization
augmentation part 9.2728169 magnetization
Broyden mixing:
rms(total) = 0.26657E+00 rms(broyden)= 0.26608E+00
rms(prec ) = 0.29508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0464
2.4089 2.4089 0.8856 0.8856 1.0342 1.0342 0.5588 0.5588 0.6443 0.6443
0.4472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37513.50195234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33175861
PAW double counting = 34759.85600232 -34090.34473222
entropy T*S EENTRO = -0.05062424
eigenvalues EBANDS = -2598.00938055
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.53098997 eV
energy without entropy = -444.48036573 energy(sigma->0) = -444.51411523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2512
total energy-change (2. order) : 0.4180736E-01 (-0.1337287E-01)
number of electron 325.9999783 magnetization
augmentation part 9.1752974 magnetization
Broyden mixing:
rms(total) = 0.49153E-01 rms(broyden)= 0.44577E-01
rms(prec ) = 0.49714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0983
2.5908 2.2673 2.2673 0.8797 0.8797 0.6482 0.6482 0.8304 0.5532 0.5532
0.6110 0.4503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37511.07464414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41449728
PAW double counting = 34809.74097969 -34140.23523371
entropy T*S EENTRO = -0.00708858
eigenvalues EBANDS = -2600.51563159
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48918261 eV
energy without entropy = -444.48209403 energy(sigma->0) = -444.48681975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2407037E-01 (-0.4330908E-02)
number of electron 325.9999784 magnetization
augmentation part 9.1484859 magnetization
Broyden mixing:
rms(total) = 0.12037E+00 rms(broyden)= 0.11997E+00
rms(prec ) = 0.13178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0705
2.5727 2.2229 2.2229 0.9740 0.9740 0.6841 0.6841 0.7658 0.7658 0.5260
0.5260 0.5518 0.4463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37510.59924693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52266157
PAW double counting = 34876.61757444 -34207.13571743
entropy T*S EENTRO = -0.00732227
eigenvalues EBANDS = -2601.09914081
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51325298 eV
energy without entropy = -444.50593071 energy(sigma->0) = -444.51081222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1318909E-01 (-0.1637219E-02)
number of electron 325.9999783 magnetization
augmentation part 9.1656616 magnetization
Broyden mixing:
rms(total) = 0.70393E-01 rms(broyden)= 0.70365E-01
rms(prec ) = 0.76967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0284
2.5662 2.2234 2.2234 1.0290 1.0290 0.7413 0.7413 0.6921 0.6921 0.5347
0.5347 0.4601 0.4648 0.4648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37509.97260838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50557271
PAW double counting = 34834.61904622 -34165.12387857
entropy T*S EENTRO = 0.00180065
eigenvalues EBANDS = -2601.71793497
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50006389 eV
energy without entropy = -444.50186454 energy(sigma->0) = -444.50066411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1448558E-02 (-0.6944940E-03)
number of electron 325.9999783 magnetization
augmentation part 9.1762393 magnetization
Broyden mixing:
rms(total) = 0.46564E-01 rms(broyden)= 0.46514E-01
rms(prec ) = 0.50553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0132
2.6957 2.2221 2.2221 1.0046 1.0046 0.6801 0.6801 0.7858 0.7858 0.5669
0.4472 0.5337 0.5337 0.5175 0.5175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37509.58707694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49877129
PAW double counting = 34817.98870969 -34148.48990258
entropy T*S EENTRO = 0.00437637
eigenvalues EBANDS = -2602.10143162
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49861533 eV
energy without entropy = -444.50299171 energy(sigma->0) = -444.50007413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1768210E-02 (-0.1005092E-03)
number of electron 325.9999783 magnetization
augmentation part 9.1705127 magnetization
Broyden mixing:
rms(total) = 0.60828E-01 rms(broyden)= 0.60819E-01
rms(prec ) = 0.66390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0429
2.7039 2.2404 2.2404 0.9308 0.8596 0.8596 0.9566 0.9566 0.6527 0.6527
0.7668 0.7668 0.4473 0.5787 0.5367 0.5367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37509.47690983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51016339
PAW double counting = 34826.67063817 -34157.17563109
entropy T*S EENTRO = 0.00683767
eigenvalues EBANDS = -2602.22342030
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50038354 eV
energy without entropy = -444.50722122 energy(sigma->0) = -444.50266277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.4866924E-04 (-0.1047936E-03)
number of electron 325.9999783 magnetization
augmentation part 9.1682360 magnetization
Broyden mixing:
rms(total) = 0.57904E-01 rms(broyden)= 0.57888E-01
rms(prec ) = 0.63405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0777
1.6691 2.4740 2.4740 2.2751 0.9936 0.9936 0.6708 0.6708 0.8207 0.8207
0.8542 0.8542 0.5400 0.5400 0.4475 0.6114 0.6114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37510.08326687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50587292
PAW double counting = 34830.26597815 -34160.76693017
entropy T*S EENTRO = 0.00007338
eigenvalues EBANDS = -2601.61009807
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50043221 eV
energy without entropy = -444.50050559 energy(sigma->0) = -444.50045667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.7915711E-03 (-0.5470294E-03)
number of electron 325.9999782 magnetization
augmentation part 9.1788833 magnetization
Broyden mixing:
rms(total) = 0.30026E-01 rms(broyden)= 0.29794E-01
rms(prec ) = 0.32284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1060
1.9452 2.5847 2.5847 2.1584 1.0215 1.0215 0.9767 0.9767 0.9022 0.9022
0.6904 0.6904 0.5388 0.5388 0.4475 0.6703 0.6703 0.5886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37510.25718949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46604357
PAW double counting = 34798.48521750 -34128.97004175
entropy T*S EENTRO = -0.01190880
eigenvalues EBANDS = -2601.40128325
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50122378 eV
energy without entropy = -444.48931498 energy(sigma->0) = -444.49725418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.2930773E-02 (-0.1952436E-03)
number of electron 325.9999782 magnetization
augmentation part 9.1833598 magnetization
Broyden mixing:
rms(total) = 0.23956E-01 rms(broyden)= 0.23884E-01
rms(prec ) = 0.26073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1413
2.3133 2.6965 2.6965 2.2161 1.1110 1.1110 1.1457 1.1457 0.8993 0.8993
0.6657 0.6657 0.5403 0.5403 0.4474 0.6682 0.6682 0.6268 0.6268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37510.19208202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44996357
PAW double counting = 34788.74957692 -34119.23874233
entropy T*S EENTRO = -0.01514590
eigenvalues EBANDS = -2601.44566324
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50415456 eV
energy without entropy = -444.48900866 energy(sigma->0) = -444.49910592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.3890390E-02 (-0.3603289E-03)
number of electron 325.9999781 magnetization
augmentation part 9.1986641 magnetization
Broyden mixing:
rms(total) = 0.31322E-01 rms(broyden)= 0.31055E-01
rms(prec ) = 0.35438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2057
2.8733 2.8578 2.8578 2.4103 1.1593 1.1593 1.2279 1.2279 0.9471 0.9471
0.6806 0.6806 0.8009 0.8009 0.7476 0.5390 0.5390 0.4475 0.6051 0.6051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37510.96380226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43414009
PAW double counting = 34781.26551234 -34111.75584973
entropy T*S EENTRO = -0.02622481
eigenvalues EBANDS = -2600.64975902
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50804495 eV
energy without entropy = -444.48182014 energy(sigma->0) = -444.49930334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.6794921E-02 (-0.1171262E-02)
number of electron 325.9999782 magnetization
augmentation part 9.1972961 magnetization
Broyden mixing:
rms(total) = 0.38002E-01 rms(broyden)= 0.37991E-01
rms(prec ) = 0.41193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1441
2.5617 2.7569 2.7569 2.5106 1.1564 1.1564 1.2440 1.2440 0.9386 0.9386
0.6780 0.6780 0.7589 0.7589 0.7737 0.4475 0.6102 0.6102 0.5391 0.5391
0.3692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37512.97238777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42208527
PAW double counting = 34788.76580643 -34119.25734960
entropy T*S EENTRO = -0.02635855
eigenvalues EBANDS = -2598.63457410
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51483987 eV
energy without entropy = -444.48848131 energy(sigma->0) = -444.50605368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.5379100E-03 (-0.3087832E-03)
number of electron 325.9999782 magnetization
augmentation part 9.1982693 magnetization
Broyden mixing:
rms(total) = 0.37910E-01 rms(broyden)= 0.37909E-01
rms(prec ) = 0.40960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0997
2.5222 2.7537 2.7537 2.5250 1.1521 1.1521 1.2560 1.2560 0.9409 0.9409
0.6786 0.6786 0.7739 0.7739 0.7786 0.5391 0.5391 0.4475 0.6077 0.6077
0.4664 0.0509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37512.65989116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42372959
PAW double counting = 34789.94253515 -34120.43508356
entropy T*S EENTRO = -0.02608736
eigenvalues EBANDS = -2598.94744307
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51430196 eV
energy without entropy = -444.48821460 energy(sigma->0) = -444.50560617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.4150190E-03 (-0.2929655E-04)
number of electron 325.9999781 magnetization
augmentation part 9.1994368 magnetization
Broyden mixing:
rms(total) = 0.35327E-01 rms(broyden)= 0.35325E-01
rms(prec ) = 0.38569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1113
2.3963 2.7764 2.7764 2.6457 0.9344 1.1073 1.1073 1.2064 1.2064 0.9849
0.9849 0.8803 0.8803 0.6808 0.6808 0.5390 0.5390 0.7192 0.6801 0.4475
0.5860 0.5289 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37512.52087352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42483932
PAW double counting = 34790.73090098 -34121.22328045
entropy T*S EENTRO = -0.02672823
eigenvalues EBANDS = -2599.08668349
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51388694 eV
energy without entropy = -444.48715871 energy(sigma->0) = -444.50497753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1787110E-05 (-0.1270879E-03)
number of electron 325.9999781 magnetization
augmentation part 9.2034510 magnetization
Broyden mixing:
rms(total) = 0.36287E-01 rms(broyden)= 0.36272E-01
rms(prec ) = 0.40671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1429
2.8206 2.8206 2.7139 1.7893 1.7893 1.0863 1.0863 1.2298 1.2298 1.2383
1.2383 0.8998 0.8998 0.6772 0.6772 0.7541 0.7541 0.7855 0.5391 0.5391
0.4475 0.5947 0.5947 0.2251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37512.15773569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42621049
PAW double counting = 34801.86798569 -34132.35570855
entropy T*S EENTRO = -0.02879496
eigenvalues EBANDS = -2599.45378059
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51388515 eV
energy without entropy = -444.48509019 energy(sigma->0) = -444.50428683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.2885986E-02 (-0.8710513E-03)
number of electron 325.9999781 magnetization
augmentation part 9.2015513 magnetization
Broyden mixing:
rms(total) = 0.34358E-01 rms(broyden)= 0.34346E-01
rms(prec ) = 0.38738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1559
3.0406 1.8596 1.8596 2.4803 2.4803 1.6721 1.0914 1.0914 1.2666 1.2666
1.1482 1.1482 0.6782 0.6782 0.8929 0.8929 0.8145 0.7988 0.7988 0.5391
0.5391 0.4475 0.5928 0.5928 0.2276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37510.09730030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44184040
PAW double counting = 34821.17194816 -34151.65710754
entropy T*S EENTRO = -0.02417509
eigenvalues EBANDS = -2601.53414324
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51099917 eV
energy without entropy = -444.48682408 energy(sigma->0) = -444.50294080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1752309E-02 (-0.7792288E-03)
number of electron 325.9999782 magnetization
augmentation part 9.1994717 magnetization
Broyden mixing:
rms(total) = 0.35173E-01 rms(broyden)= 0.35016E-01
rms(prec ) = 0.38499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1402
1.8800 1.8800 2.7573 2.7573 2.6889 1.3302 1.3302 1.1012 1.1012 1.3310
1.3310 1.0847 1.0847 0.8980 0.8980 0.6782 0.6782 0.7652 0.7652 0.5391
0.5391 0.4475 0.5927 0.5927 0.3670 0.2272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37508.42446888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44986899
PAW double counting = 34830.21572822 -34160.69795280
entropy T*S EENTRO = -0.01040605
eigenvalues EBANDS = -2603.22995479
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50924686 eV
energy without entropy = -444.49884081 energy(sigma->0) = -444.50577817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1043247E-02 (-0.2101203E-03)
number of electron 325.9999782 magnetization
augmentation part 9.1965067 magnetization
Broyden mixing:
rms(total) = 0.33979E-01 rms(broyden)= 0.33903E-01
rms(prec ) = 0.36726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1412
3.0942 1.8803 1.8803 2.5628 2.5628 1.4348 1.4348 1.5204 1.5204 1.1246
1.1246 0.9250 0.9250 0.8940 0.8940 0.6787 0.6787 0.7978 0.7978 0.4475
0.5947 0.5947 0.5391 0.5391 0.5690 0.5690 0.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37507.72176344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45285804
PAW double counting = 34834.89166452 -34165.37604381
entropy T*S EENTRO = -0.00448026
eigenvalues EBANDS = -2603.93837711
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50820361 eV
energy without entropy = -444.50372335 energy(sigma->0) = -444.50671019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.3166238E-02 (-0.4527166E-03)
number of electron 325.9999782 magnetization
augmentation part 9.1939227 magnetization
Broyden mixing:
rms(total) = 0.32834E-01 rms(broyden)= 0.32790E-01
rms(prec ) = 0.35066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0996
3.0894 2.5594 2.5594 1.8805 1.8805 1.4309 1.4309 1.5087 1.5087 1.1244
1.1244 0.9252 0.9252 0.9010 0.9010 0.6787 0.6787 0.7986 0.7986 0.4475
0.5946 0.5946 0.5391 0.5391 0.5667 0.5667 0.0094 0.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37506.15582822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46116353
PAW double counting = 34840.63417270 -34171.11789845
entropy T*S EENTRO = -0.00415321
eigenvalues EBANDS = -2605.51043217
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50503737 eV
energy without entropy = -444.50088416 energy(sigma->0) = -444.50365297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1625262E-03 (-0.1545888E-03)
number of electron 325.9999782 magnetization
augmentation part 9.1897042 magnetization
Broyden mixing:
rms(total) = 0.37259E-01 rms(broyden)= 0.37236E-01
rms(prec ) = 0.39008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0765
3.0551 2.5775 2.5775 1.8801 1.8801 1.4290 1.4290 1.5472 1.5472 1.1259
1.1259 0.9186 0.9186 0.9198 0.9198 0.6787 0.6787 0.7805 0.7805 0.5391
0.5391 0.4475 0.5950 0.5950 0.5554 0.5554 0.1846 0.2115 0.2276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37505.83233873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46385634
PAW double counting = 34843.62022151 -34174.10417780
entropy T*S EENTRO = -0.00726392
eigenvalues EBANDS = -2605.83311069
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50487485 eV
energy without entropy = -444.49761092 energy(sigma->0) = -444.50245354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2402830E-03 (-0.1485448E-04)
number of electron 325.9999782 magnetization
augmentation part 9.1881102 magnetization
Broyden mixing:
rms(total) = 0.41941E-01 rms(broyden)= 0.41930E-01
rms(prec ) = 0.43794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1083
3.7025 1.8452 1.8452 2.6800 2.4189 1.6805 1.6805 1.6116 1.6116 1.1048
1.1048 0.9218 0.9218 0.7500 0.7500 0.6785 0.6785 0.9092 0.8493 0.7506
0.7506 0.5391 0.5391 0.5982 0.5982 0.4475 0.3220 0.3220 0.4097 0.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37505.72096427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46433162
PAW double counting = 34845.67771667 -34176.16050399
entropy T*S EENTRO = -0.00903072
eigenvalues EBANDS = -2605.94460289
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50511513 eV
energy without entropy = -444.49608441 energy(sigma->0) = -444.50210489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.1545283E-01 (-0.4287909E-02)
number of electron 325.9999782 magnetization
augmentation part 9.1486397 magnetization
Broyden mixing:
rms(total) = 0.24718E+00 rms(broyden)= 0.24601E+00
rms(prec ) = 0.26151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0776
3.6222 2.7720 1.8447 1.8447 2.4602 1.6976 1.6976 1.5934 1.5934 1.1033
1.1033 0.9240 0.9240 0.8763 0.8763 0.7536 0.7536 0.6782 0.6782 0.7462
0.7462 0.5391 0.5391 0.5988 0.5988 0.4475 0.3547 0.3547 0.4289 0.0298
0.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37503.83145036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47322006
PAW double counting = 34849.43758990 -34179.92382676
entropy T*S EENTRO = -0.05293775
eigenvalues EBANDS = -2607.81110151
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.52056796 eV
energy without entropy = -444.46763022 energy(sigma->0) = -444.50292205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2675524E-01 (-0.2617687E-03)
number of electron 325.9999782 magnetization
augmentation part 9.1551127 magnetization
Broyden mixing:
rms(total) = 0.18487E+00 rms(broyden)= 0.18486E+00
rms(prec ) = 0.19631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0845
4.1574 2.6271 1.8675 1.8675 2.3789 1.6149 1.6149 1.4100 1.4100 1.0907
1.0907 1.1433 0.6106 0.6106 0.9718 0.9718 0.8463 0.8463 0.6784 0.6784
0.7598 0.7598 0.7249 0.5391 0.5391 0.5977 0.5977 0.4475 0.4601 0.4601
0.1045 0.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37504.04624726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48542328
PAW double counting = 34846.55801622 -34177.04857352
entropy T*S EENTRO = -0.04245743
eigenvalues EBANDS = -2607.58791247
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49381272 eV
energy without entropy = -444.45135529 energy(sigma->0) = -444.47966024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.4446117E-02 (-0.7503834E-02)
number of electron 325.9999782 magnetization
augmentation part 9.1882255 magnetization
Broyden mixing:
rms(total) = 0.33051E-01 rms(broyden)= 0.25240E-01
rms(prec ) = 0.26861E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1094
4.7724 2.6868 1.8481 1.8481 2.2411 1.7966 1.7966 1.6463 1.6463 1.0844
1.0844 1.0392 1.0392 0.5816 0.5816 0.9156 0.9156 0.8908 0.8908 0.6787
0.6787 0.6878 0.6878 0.5391 0.5391 0.4475 0.6069 0.6069 0.5569 0.4729
0.4729 0.1033 0.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37506.08361487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47318427
PAW double counting = 34820.36302610 -34150.86399323
entropy T*S EENTRO = 0.00244518
eigenvalues EBANDS = -2605.56835250
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48936660 eV
energy without entropy = -444.49181179 energy(sigma->0) = -444.49018166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1598288E-01 (-0.6123480E-03)
number of electron 325.9999782 magnetization
augmentation part 9.1789847 magnetization
Broyden mixing:
rms(total) = 0.48785E-01 rms(broyden)= 0.48716E-01
rms(prec ) = 0.51299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0976
5.0419 2.6415 1.8585 1.8585 2.1910 1.6879 1.6879 1.6468 1.6468 1.0945
1.0945 0.5653 0.5653 0.8823 0.8823 1.0049 1.0049 0.9489 0.9489 0.8009
0.8009 0.6776 0.6776 0.5391 0.5391 0.4475 0.6150 0.6150 0.5436 0.5436
0.4677 0.4677 0.1035 0.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37504.63096886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46780558
PAW double counting = 34820.06515987 -34150.56460707
entropy T*S EENTRO = -0.01527048
eigenvalues EBANDS = -2607.01540697
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50534948 eV
energy without entropy = -444.49007901 energy(sigma->0) = -444.50025932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.8636959E-03 (-0.5197281E-03)
number of electron 325.9999782 magnetization
augmentation part 9.1884371 magnetization
Broyden mixing:
rms(total) = 0.20506E-01 rms(broyden)= 0.19626E-01
rms(prec ) = 0.20991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1030
5.3347 2.6530 1.8620 1.8620 2.1495 1.5676 1.5676 1.7139 1.7139 1.1125
1.1125 1.1169 1.1169 0.9696 0.9696 0.9478 0.9478 0.5595 0.5595 0.8358
0.8358 0.6779 0.6779 0.6572 0.6572 0.5391 0.5391 0.6032 0.6032 0.4475
0.4763 0.4434 0.4434 0.1035 0.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37505.50888952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46387207
PAW double counting = 34813.86159863 -34144.36457911
entropy T*S EENTRO = 0.00116463
eigenvalues EBANDS = -2606.14559094
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50448579 eV
energy without entropy = -444.50565042 energy(sigma->0) = -444.50487400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.8036776E-03 (-0.1193919E-03)
number of electron 325.9999783 magnetization
augmentation part 9.1874758 magnetization
Broyden mixing:
rms(total) = 0.24966E-01 rms(broyden)= 0.24906E-01
rms(prec ) = 0.26578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1261
5.7267 2.7728 1.8569 1.8569 2.1529 1.7267 1.7267 1.5591 1.5591 1.4195
1.4195 1.1270 1.1270 0.5608 0.5608 0.9624 0.9624 0.9634 0.9634 0.7848
0.7848 0.6785 0.6785 0.7576 0.7576 0.5391 0.5391 0.6747 0.5928 0.5928
0.4475 0.4767 0.4508 0.4508 0.1035 0.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37505.31641066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46222877
PAW double counting = 34810.81177928 -34141.31577556
entropy T*S EENTRO = 0.00284885
eigenvalues EBANDS = -2606.33789859
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50528946 eV
energy without entropy = -444.50813832 energy(sigma->0) = -444.50623908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.6019895E-03 (-0.6871166E-05)
number of electron 325.9999783 magnetization
augmentation part 9.1871252 magnetization
Broyden mixing:
rms(total) = 0.23414E-01 rms(broyden)= 0.23412E-01
rms(prec ) = 0.24972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1306
5.6153 1.8605 1.8605 2.7263 2.3352 1.6709 1.6709 1.7183 1.7183 1.6087
1.6087 1.1104 1.1104 0.5618 0.5618 0.9707 0.9707 0.9577 0.9577 0.7944
0.7944 0.6778 0.6778 0.7889 0.7889 0.5391 0.5391 0.6115 0.6115 0.6237
0.6237 0.4475 0.5009 0.4439 0.4439 0.1035 0.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37505.08796226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46128000
PAW double counting = 34811.44168677 -34141.94487772
entropy T*S EENTRO = 0.00237515
eigenvalues EBANDS = -2606.56512787
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50468747 eV
energy without entropy = -444.50706263 energy(sigma->0) = -444.50547919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.1776037E-03 (-0.8112450E-05)
number of electron 325.9999782 magnetization
augmentation part 9.1880065 magnetization
Broyden mixing:
rms(total) = 0.26738E-01 rms(broyden)= 0.26735E-01
rms(prec ) = 0.28491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1851
6.6798 1.8630 1.8630 2.8518 2.1370 2.1370 2.2841 1.5899 1.5899 1.1078
1.1078 1.4892 1.1990 1.1990 1.3093 1.3093 0.5619 0.5619 0.8760 0.8760
0.8271 0.8271 0.6781 0.6781 0.7753 0.7753 0.7294 0.7294 0.5391 0.5391
0.5957 0.5957 0.4475 0.4860 0.4447 0.4447 0.1035 0.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37505.13438016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45969459
PAW double counting = 34812.26559206 -34142.76709942
entropy T*S EENTRO = 0.00320351
eigenvalues EBANDS = -2606.51981411
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50486508 eV
energy without entropy = -444.50806859 energy(sigma->0) = -444.50593292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.1793960E-03 (-0.1385928E-04)
number of electron 325.9999782 magnetization
augmentation part 9.1907419 magnetization
Broyden mixing:
rms(total) = 0.23370E-01 rms(broyden)= 0.23363E-01
rms(prec ) = 0.25049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1966
7.0264 3.0915 1.8631 1.8631 2.3763 2.2637 2.2637 1.5884 1.5884 1.5401
1.5401 1.1079 1.1079 1.2433 1.2433 0.5619 0.5619 0.9181 0.9181 0.8923
0.8923 0.7556 0.7556 0.6781 0.6781 0.7923 0.7923 0.7172 0.5391 0.5391
0.6145 0.5953 0.5953 0.4475 0.4974 0.4440 0.4440 0.1035 0.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37504.79480937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45175065
PAW double counting = 34808.27114400 -34138.76579131
entropy T*S EENTRO = 0.00181085
eigenvalues EBANDS = -2606.85672895
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50468568 eV
energy without entropy = -444.50649653 energy(sigma->0) = -444.50528930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.4070864E-04 (-0.8491675E-05)
number of electron 325.9999782 magnetization
augmentation part 9.1902764 magnetization
Broyden mixing:
rms(total) = 0.20360E-01 rms(broyden)= 0.20357E-01
rms(prec ) = 0.21823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1924
7.0954 3.2302 1.8628 1.8628 2.3659 2.3659 2.4084 1.6034 1.6034 1.4938
1.4938 1.1067 1.1067 1.2385 1.2385 0.5620 0.5620 0.9150 0.9150 0.7673
0.7673 0.6780 0.6780 0.8417 0.8417 0.7766 0.7766 0.8013 0.6604 0.6604
0.5391 0.5391 0.5949 0.5949 0.4475 0.4836 0.4443 0.4443 0.1035 0.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37504.56603335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45047531
PAW double counting = 34807.25795601 -34137.75094037
entropy T*S EENTRO = 0.00110928
eigenvalues EBANDS = -2607.08515031
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50464497 eV
energy without entropy = -444.50575426 energy(sigma->0) = -444.50501473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1276
total energy-change (2. order) : 0.8709998E-05 (-0.5795947E-05)
number of electron 325.9999782 magnetization
augmentation part 9.1902764 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22825.30606424
-Hartree energ DENC = -37504.41309922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45054769
PAW double counting = 34807.78010690 -34138.27250162
entropy T*S EENTRO = 0.00008753
eigenvalues EBANDS = -2607.23771600
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50463626 eV
energy without entropy = -444.50472380 energy(sigma->0) = -444.50466544
--------------------------------------------------------------------------------------------------------
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 -89.8182 2 -89.8578 3 -89.8145 4 -89.8299 5 -89.9544
6 -89.9682 7 -89.7052 8 -90.1531 9 -89.6958 10 -90.1449
11 -90.7110 12 -89.7894 13 -89.8331 14 -89.8000 15 -89.8781
16 -89.9738 17 -89.9440 18 -89.8034 19 -90.1467 20 -89.8167
21 -90.1555 22 -89.8124 23 -89.8739 24 -89.8158 25 -89.8249
26 -90.0815 27 -89.9512 28 -89.6695 29 -90.1556 30 -89.6863
31 -90.1463 32 -89.7974 33 -89.8291 34 -89.7983 35 -89.8791
36 -89.9112 37 -90.1062 38 -89.8326 39 -90.1433 40 -89.8481
41 -90.1546 42 -90.7159 43 -76.6805 44 -76.7654 45 -76.9304
46 -76.9331 47 -76.7072 48 -76.5121 49 -76.9325 50 -76.9329
51 -76.5017 52 -76.7240 53 -76.9253 54 -76.9333 55 -76.7727
56 -76.7408 57 -76.9349 58 -76.9286 59 -39.9563 60 -40.2363
61 -40.2689 62 -39.9219 63 -40.4291 64 -40.2681 65 -40.2394
66 -40.3277 67 -39.8902 68 -40.2445 69 -40.2680 70 -39.9312
71 -40.2682 72 -40.2359 73 -37.7566 74 -69.2307 75 -81.0028
76 -80.6071 77 -80.6922 78 -81.1527 79 -77.3678 80 -78.5372
E-fermi : -0.8382 XC(G=0): -5.5308 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4182 2.00000
2 -25.3373 2.00000
3 -24.7442 2.00000
4 -24.7173 2.00000
5 -21.9518 2.00000
6 -21.6707 2.00000
7 -21.6269 2.00000
8 -21.5549 2.00000
9 -21.2232 2.00000
10 -21.1400 2.00000
11 -21.1396 2.00000
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14 -20.9687 2.00000
15 -20.9617 2.00000
16 -20.8545 2.00000
17 -20.7715 2.00000
18 -20.7468 2.00000
19 -20.7018 2.00000
20 -20.6893 2.00000
21 -20.6406 2.00000
22 -20.4002 2.00000
23 -15.8159 2.00000
24 -12.3341 2.00000
25 -11.6531 2.00000
26 -11.3422 2.00000
27 -11.2571 2.00000
28 -10.9313 2.00000
29 -10.9120 2.00000
30 -10.7035 2.00000
31 -10.6195 2.00000
32 -10.4152 2.00000
33 -10.3882 2.00000
34 -10.2838 2.00000
35 -10.2775 2.00000
36 -10.1884 2.00000
37 -10.1653 2.00000
38 -10.0460 2.00000
39 -10.0241 2.00000
40 -10.0034 2.00000
41 -9.7143 2.00000
42 -9.6465 2.00000
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44 -9.5964 2.00000
45 -9.4556 2.00000
46 -9.3254 2.00000
47 -9.2883 2.00000
48 -9.1214 2.00000
49 -9.0484 2.00000
50 -8.8719 2.00000
51 -8.8214 2.00000
52 -8.6951 2.00000
53 -8.6451 2.00000
54 -8.4531 2.00000
55 -8.3355 2.00000
56 -8.1735 2.00000
57 -8.1126 2.00000
58 -7.9732 2.00000
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60 -7.7694 2.00000
61 -7.6610 2.00000
62 -7.6005 2.00000
63 -7.5693 2.00000
64 -7.5005 2.00000
65 -7.2348 2.00000
66 -7.1215 2.00000
67 -7.0922 2.00000
68 -7.0146 2.00000
69 -7.0041 2.00000
70 -6.9252 2.00000
71 -6.8858 2.00000
72 -6.8358 2.00000
73 -6.7972 2.00000
74 -6.7354 2.00000
75 -6.6674 2.00000
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77 -6.3944 2.00000
78 -6.3233 2.00000
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80 -6.2257 2.00000
81 -6.0245 2.00000
82 -5.9281 2.00000
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84 -5.8032 2.00000
85 -5.7461 2.00000
86 -5.6963 2.00000
87 -5.6759 2.00000
88 -5.6452 2.00000
89 -5.6216 2.00000
90 -5.5290 2.00000
91 -5.4186 2.00000
92 -5.3772 2.00000
93 -5.3260 2.00000
94 -5.1947 2.00000
95 -5.1190 2.00000
96 -5.0617 2.00000
97 -4.9965 2.00000
98 -4.9566 2.00000
99 -4.9557 2.00000
100 -4.9288 2.00000
101 -4.8739 2.00000
102 -4.7787 2.00000
103 -4.7499 2.00000
104 -4.6836 2.00000
105 -4.6620 2.00000
106 -4.6246 2.00000
107 -4.5982 2.00000
108 -4.5825 2.00000
109 -4.5696 2.00000
110 -4.5325 2.00000
111 -4.4857 2.00000
112 -4.4315 2.00000
113 -4.4024 2.00000
114 -4.3842 2.00000
115 -4.3481 2.00000
116 -4.2698 2.00000
117 -4.2061 2.00000
118 -4.1833 2.00000
119 -4.1056 2.00000
120 -4.0987 2.00000
121 -4.0664 2.00000
122 -4.0520 2.00000
123 -3.9611 2.00000
124 -3.7426 2.00000
125 -3.7080 2.00000
126 -3.6976 2.00000
127 -3.6812 2.00000
128 -3.5867 2.00000
129 -3.5174 2.00000
130 -3.4789 2.00000
131 -3.4637 2.00000
132 -3.4229 2.00000
133 -3.4187 2.00000
134 -3.1704 2.00000
135 -3.1289 2.00000
136 -2.6873 2.00000
137 -2.6342 2.00000
138 -2.6009 2.00000
139 -2.5389 2.00000
140 -2.4354 2.00000
141 -2.3427 2.00000
142 -2.3134 2.00000
143 -2.3093 2.00000
144 -2.3010 2.00000
145 -2.2673 2.00000
146 -2.2475 2.00000
147 -2.2173 2.00000
148 -2.2144 2.00000
149 -2.1939 2.00000
150 -2.1433 2.00000
151 -2.1006 2.00000
152 -2.0211 2.00000
153 -1.9342 2.00000
154 -1.9150 2.00000
155 -1.7882 2.00000
156 -1.7419 2.00000
157 -1.6287 2.00000
158 -1.6159 2.00000
159 -1.4125 2.00038
160 -1.2004 2.02803
161 -1.0512 2.06125
162 -0.9527 1.81496
163 -0.7723 0.47459
164 -0.6359 -0.05248
165 0.3323 -0.00000
166 0.6526 -0.00000
167 0.6596 -0.00000
168 0.7258 -0.00000
169 0.7300 -0.00000
170 0.7354 -0.00000
171 0.9103 -0.00000
172 0.9366 -0.00000
173 0.9732 -0.00000
174 1.0196 -0.00000
175 1.0758 -0.00000
176 1.2260 -0.00000
177 1.2443 -0.00000
178 1.3980 -0.00000
179 1.5708 -0.00000
180 1.5987 -0.00000
181 1.7194 -0.00000
182 1.7229 -0.00000
183 2.0877 -0.00000
184 2.0999 -0.00000
185 2.1639 -0.00000
186 2.2467 -0.00000
187 2.2534 -0.00000
188 2.2967 -0.00000
189 2.4280 -0.00000
190 2.4679 -0.00000
191 2.4851 -0.00000
192 2.5053 -0.00000
193 2.5345 -0.00000
194 2.5640 -0.00000
195 2.5732 -0.00000
196 2.8321 -0.00000
197 2.8351 -0.00000
198 2.8984 -0.00000
199 3.0059 -0.00000
200 3.1673 -0.00000
201 3.1896 -0.00000
202 3.1999 -0.00000
203 3.2142 -0.00000
204 3.2290 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.4161 2.00000
2 -25.3382 2.00000
3 -24.7438 2.00000
4 -24.7166 2.00000
5 -21.9511 2.00000
6 -21.5136 2.00000
7 -21.5120 2.00000
8 -21.4800 2.00000
9 -21.4788 2.00000
10 -21.3975 2.00000
11 -21.3635 2.00000
12 -21.2223 2.00000
13 -20.8331 2.00000
14 -20.8218 2.00000
15 -20.8203 2.00000
16 -20.8109 2.00000
17 -20.7820 2.00000
18 -20.7795 2.00000
19 -20.7306 2.00000
20 -20.6903 2.00000
21 -20.5759 2.00000
22 -20.5428 2.00000
23 -15.8152 2.00000
24 -11.8053 2.00000
25 -11.8009 2.00000
26 -11.1851 2.00000
27 -11.1624 2.00000
28 -10.9770 2.00000
29 -10.9127 2.00000
30 -10.7981 2.00000
31 -10.7907 2.00000
32 -10.7410 2.00000
33 -10.5970 2.00000
34 -10.5291 2.00000
35 -10.4862 2.00000
36 -10.3406 2.00000
37 -10.2702 2.00000
38 -10.2585 2.00000
39 -10.2178 2.00000
40 -9.7754 2.00000
41 -9.6980 2.00000
42 -9.6518 2.00000
43 -9.5612 2.00000
44 -9.5230 2.00000
45 -9.4308 2.00000
46 -9.3568 2.00000
47 -9.3538 2.00000
48 -9.3187 2.00000
49 -9.2850 2.00000
50 -8.7454 2.00000
51 -8.6563 2.00000
52 -8.6271 2.00000
53 -8.4291 2.00000
54 -8.4241 2.00000
55 -8.3328 2.00000
56 -8.2524 2.00000
57 -8.0915 2.00000
58 -8.0103 2.00000
59 -7.7924 2.00000
60 -7.5214 2.00000
61 -7.4994 2.00000
62 -7.4757 2.00000
63 -7.4185 2.00000
64 -7.3465 2.00000
65 -7.3050 2.00000
66 -7.2601 2.00000
67 -7.0798 2.00000
68 -7.0074 2.00000
69 -6.8392 2.00000
70 -6.7987 2.00000
71 -6.6548 2.00000
72 -6.6158 2.00000
73 -6.4972 2.00000
74 -6.3593 2.00000
75 -6.3022 2.00000
76 -6.0801 2.00000
77 -6.0249 2.00000
78 -5.9914 2.00000
79 -5.9398 2.00000
80 -5.9254 2.00000
81 -5.8903 2.00000
82 -5.8444 2.00000
83 -5.8262 2.00000
84 -5.7742 2.00000
85 -5.6986 2.00000
86 -5.6269 2.00000
87 -5.5746 2.00000
88 -5.4354 2.00000
89 -5.4250 2.00000
90 -5.4083 2.00000
91 -5.3700 2.00000
92 -5.3281 2.00000
93 -5.3160 2.00000
94 -5.2710 2.00000
95 -5.1774 2.00000
96 -5.1498 2.00000
97 -5.0922 2.00000
98 -5.0293 2.00000
99 -5.0024 2.00000
100 -4.9571 2.00000
101 -4.9490 2.00000
102 -4.9270 2.00000
103 -4.8839 2.00000
104 -4.8664 2.00000
105 -4.8443 2.00000
106 -4.7251 2.00000
107 -4.6793 2.00000
108 -4.6560 2.00000
109 -4.5729 2.00000
110 -4.5577 2.00000
111 -4.4908 2.00000
112 -4.4793 2.00000
113 -4.4537 2.00000
114 -4.3723 2.00000
115 -4.3187 2.00000
116 -4.2917 2.00000
117 -4.2653 2.00000
118 -4.2301 2.00000
119 -4.1824 2.00000
120 -4.1403 2.00000
121 -4.0626 2.00000
122 -4.0265 2.00000
123 -3.9482 2.00000
124 -3.9238 2.00000
125 -3.8772 2.00000
126 -3.8238 2.00000
127 -3.8071 2.00000
128 -3.7868 2.00000
129 -3.6592 2.00000
130 -3.6158 2.00000
131 -3.4504 2.00000
132 -3.3931 2.00000
133 -3.3325 2.00000
134 -3.3128 2.00000
135 -3.2336 2.00000
136 -3.2269 2.00000
137 -3.0763 2.00000
138 -3.0620 2.00000
139 -3.0551 2.00000
140 -3.0020 2.00000
141 -2.8840 2.00000
142 -2.8501 2.00000
143 -2.6951 2.00000
144 -2.6578 2.00000
145 -2.6091 2.00000
146 -2.3492 2.00000
147 -2.3011 2.00000
148 -2.2975 2.00000
149 -2.2609 2.00000
150 -2.1927 2.00000
151 -2.1780 2.00000
152 -2.1452 2.00000
153 -2.1356 2.00000
154 -2.0114 2.00000
155 -2.0040 2.00000
156 -1.9094 2.00000
157 -1.8998 2.00000
158 -1.8434 2.00000
159 -1.8210 2.00000
160 -1.6830 2.00000
161 -1.6744 2.00000
162 -1.6143 2.00000
163 -1.0489 2.05967
164 -0.7770 0.50800
165 0.4010 -0.00000
166 0.4099 -0.00000
167 0.8713 -0.00000
168 0.8729 -0.00000
169 1.5682 -0.00000
170 1.5833 -0.00000
171 1.6393 -0.00000
172 1.6434 -0.00000
173 1.6593 -0.00000
174 1.6774 -0.00000
175 1.8102 -0.00000
176 1.8194 -0.00000
177 2.0076 -0.00000
178 2.0201 -0.00000
179 2.2178 -0.00000
180 2.2236 -0.00000
181 2.2773 -0.00000
182 2.2885 -0.00000
183 2.3886 -0.00000
184 2.3936 -0.00000
185 2.4070 -0.00000
186 2.4152 -0.00000
187 2.4321 -0.00000
188 2.4384 -0.00000
189 2.6226 -0.00000
190 2.6332 -0.00000
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192 2.6648 -0.00000
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195 3.3575 -0.00000
196 3.3627 -0.00000
197 3.4391 -0.00000
198 3.4505 -0.00000
199 3.5192 -0.00000
200 3.5216 -0.00000
201 3.5457 -0.00000
202 3.5481 -0.00000
203 3.6371 -0.00000
204 3.6577 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.4177 2.00000
2 -25.3367 2.00000
3 -24.7438 2.00000
4 -24.7170 2.00000
5 -21.9513 2.00000
6 -21.6546 2.00000
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10 -21.1394 2.00000
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100 -4.9894 2.00000
101 -4.9431 2.00000
102 -4.8327 2.00000
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105 -4.7430 2.00000
106 -4.6790 2.00000
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120 -4.1337 2.00000
121 -3.9590 2.00000
122 -3.9027 2.00000
123 -3.6236 2.00000
124 -3.5953 2.00000
125 -3.5686 2.00000
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127 -3.4345 2.00000
128 -3.4214 2.00000
129 -3.4056 2.00000
130 -3.4030 2.00000
131 -3.3858 2.00000
132 -3.3398 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28837.04913-34268.64917 28256.84034 75.97996 -29.44922 -67.82684
Hartree 33232.19469-27967.06956 32234.08989 44.18669 -14.12285 -43.44697
E(xc) -1327.94442 -1329.26947 -1327.34478 0.02315 0.10241 -0.18465
Local -66324.55444 57980.56631-64729.35327 -122.45287 33.60091 103.28478
n-local 895.00905 909.78150 907.40154 1.95985 -3.71998 2.75513
augment -23.20774 -22.19943 -22.61010 -0.56550 1.64245 1.42790
Kinetic 4564.19358 4532.19177 4516.93976 -1.09041 14.34355 2.50667
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7034955 -20.0913879 -19.4799570 -1.9591384 2.3972662 -1.4839800
in kB -2.0594071 -15.3047593 -14.8389974 -1.4923878 1.8261348 -1.1304324
external PRESSURE = -10.7343879 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.260E+02 0.620E+03 -.504E+02 -.497E+02 -.641E+03 0.564E+02 0.237E+02 0.207E+02 -.599E+01 0.371E-04 0.382E-01 0.134E-02
0.397E+02 -.852E+02 0.314E+02 -.448E+02 0.861E+02 -.358E+02 0.507E+01 -.898E+00 0.448E+01 -.107E-02 -.869E-02 0.148E-02
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.835E+00 -.467E+01 -.550E-03 0.683E-02 -.550E-03
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.884E+00 0.470E+01 -.540E-03 0.643E-02 0.474E-03
0.425E+02 -.859E+02 -.280E+02 -.476E+02 0.871E+02 0.324E+02 0.518E+01 -.112E+01 -.440E+01 0.353E-03 -.872E-02 0.167E-02
0.491E+02 -.115E+03 -.884E+01 -.555E+02 0.120E+03 0.731E+01 0.622E+01 -.527E+01 0.151E+01 0.160E-02 -.120E-01 -.254E-02
-.416E+02 0.110E+03 -.311E+02 0.469E+02 -.111E+03 0.358E+02 -.529E+01 0.879E+00 -.470E+01 -.615E-03 0.644E-02 -.457E-03
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.873E+00 0.465E+01 -.610E-03 0.686E-02 0.541E-03
-.327E+02 -.121E+03 0.284E+02 0.377E+02 0.127E+03 -.291E+02 -.511E+01 -.619E+01 0.700E+00 0.258E-03 -.896E-02 -.857E-03
0.377E+02 -.823E+02 0.300E+02 -.428E+02 0.833E+02 -.344E+02 0.517E+01 -.943E+00 0.438E+01 -.108E-02 -.850E-02 0.159E-02
-.413E+02 0.110E+03 -.307E+02 0.466E+02 -.110E+03 0.354E+02 -.529E+01 0.865E+00 -.467E+01 -.492E-03 0.687E-02 -.543E-03
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.873E+00 0.471E+01 -.566E-03 0.642E-02 0.493E-03
0.353E+02 -.849E+02 -.326E+02 -.404E+02 0.859E+02 0.371E+02 0.509E+01 -.958E+00 -.444E+01 -.600E-03 -.861E-02 0.164E-02
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.864E+00 -.470E+01 -.609E-03 0.644E-02 -.455E-03
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.851E+00 0.465E+01 -.509E-03 0.685E-02 0.432E-03
0.132E+02 -.499E+02 -.100E+02 -.126E+02 0.436E+02 0.877E+01 -.797E+00 0.718E+01 0.140E+01 0.219E-01 -.144E+00 -.318E-01
0.251E+02 -.470E+03 -.372E+02 -.291E+02 0.480E+03 0.411E+02 0.436E+01 -.901E+01 -.432E+01 0.635E-01 -.163E+00 -.725E-01
-.217E+03 -.754E+03 -.769E+02 0.260E+03 0.769E+03 0.698E+02 -.431E+02 -.145E+02 0.718E+01 -.418E-01 -.111E+00 -.372E-01
-.393E+01 -.757E+03 0.353E+03 0.121E+02 0.776E+03 -.399E+03 -.827E+01 -.185E+02 0.452E+02 0.237E-01 -.984E-01 0.365E-01
0.523E+02 -.781E+03 -.335E+03 -.639E+02 0.798E+03 0.379E+03 0.114E+02 -.168E+02 -.443E+02 0.457E-02 -.142E+00 -.285E-01
0.196E+03 -.745E+03 0.394E+02 -.237E+03 0.757E+03 -.307E+02 0.409E+02 -.117E+02 -.867E+01 0.324E-01 -.120E+00 -.723E-02
0.897E+02 -.865E+03 -.122E+03 -.938E+02 0.913E+03 0.130E+03 0.341E+01 -.475E+02 -.649E+01 0.328E-01 -.169E+00 -.460E-01
-.181E+03 -.839E+03 0.230E+03 0.185E+03 0.849E+03 -.235E+03 -.428E+01 -.109E+02 0.523E+01 0.477E-01 -.380E+00 -.672E-01
-----------------------------------------------------------------------------------------------
-.727E+02 0.482E+02 0.198E+02 -.114E-12 -.114E-12 0.568E-13 0.725E+02 -.470E+02 -.195E+02 0.183E+00 -.119E+01 -.274E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50115 7.78203 0.68364 -0.001098 -0.014814 0.014847
6.50281 9.75750 4.82121 0.003296 -0.004793 0.015282
0.75385 7.77781 2.09359 -0.003072 -0.007114 -0.004882
0.75286 9.70825 3.44707 0.001164 -0.012254 -0.014266
6.55929 13.70043 4.73300 -0.008037 0.017038 -0.018611
0.79379 13.60998 3.33250 -0.038358 0.007667 -0.015973
6.51406 11.61960 0.69881 -0.019666 0.024062 -0.001820
6.47734 5.80705 4.79176 0.002774 0.003347 0.002684
0.76221 11.60858 2.08777 0.021135 0.035734 0.018674
0.72921 5.78861 3.40326 0.000530 0.006042 -0.003532
2.57147 16.66595 5.64511 0.289785 0.087640 -0.222962
6.50546 7.79369 6.11850 -0.001988 -0.008986 -0.012135
6.50844 9.72031 10.17568 -0.001649 -0.016166 0.013570
0.75859 7.80650 7.51745 -0.003708 -0.005291 0.002801
0.76089 9.78557 8.80329 0.013485 -0.000029 -0.011623
6.52117 13.62379 10.28448 0.004196 0.013859 -0.012783
0.78209 13.71546 8.93523 -0.020383 0.037680 0.007706
6.51312 11.75189 6.09932 0.009722 0.001904 0.030429
6.47671 5.78765 10.21515 0.000452 0.013926 0.009127
0.75785 11.78423 7.51786 0.009536 -0.013931 -0.023325
0.73026 5.81021 8.82994 -0.001966 -0.003837 0.002443
2.66947 7.77599 0.68391 0.001825 0.002320 0.007813
2.67321 9.75801 4.81367 -0.001998 0.029228 0.028200
4.58504 7.78110 2.09391 0.005783 -0.007750 -0.009237
4.59176 9.71354 3.44485 -0.000306 -0.017720 -0.008769
2.71279 13.67032 4.70323 -0.002576 0.072600 0.032840
4.64389 13.63309 3.34851 0.029285 0.002001 -0.007572
2.68841 11.60067 0.72473 0.007565 0.030852 -0.036005
2.64550 5.80614 4.78973 0.003298 -0.003349 -0.000717
4.61129 11.62310 2.09851 -0.017279 0.028723 0.031206
4.56154 5.79055 3.40313 0.006139 0.010887 -0.004502
2.67169 7.79382 6.11466 0.005269 0.004555 -0.009069
2.67562 9.71545 10.18004 0.007697 -0.005959 0.014883
4.58751 7.79821 7.51410 0.003644 0.001487 0.007906
4.59191 9.77065 8.80537 -0.012024 0.014058 -0.016732
2.68736 13.59504 10.31601 -0.007234 0.020944 0.013449
4.58377 13.67994 8.92685 -0.019620 0.065851 -0.027675
2.67427 11.74913 6.10501 0.000428 -0.026422 0.028102
2.64482 5.78436 10.21627 0.002243 0.007583 0.007709
4.59551 11.75973 7.50784 -0.008972 0.010315 -0.017126
4.56023 5.80550 8.82997 0.006187 0.002100 0.002263
4.63624 16.71077 8.00664 0.034610 0.145475 -0.285351
2.71314 15.03520 5.63585 -0.020410 -0.111386 -0.067394
0.84822 14.93551 2.29626 0.022945 -0.021446 0.034074
2.56053 4.50923 5.86522 0.000104 -0.001105 0.002490
0.64295 4.48033 2.34113 0.001210 0.002665 0.001152
2.78179 14.91362 0.51742 0.010739 -0.016810 -0.030364
0.94944 15.16521 8.15559 0.102718 -0.082498 0.033092
2.55956 4.47945 0.44486 0.000367 -0.001958 -0.001172
0.64518 4.52228 7.74375 -0.001138 0.000942 -0.000547
6.54500 15.03201 5.71609 0.002652 0.005845 -0.017229
4.70890 14.94277 2.29707 0.018409 -0.022747 0.037492
6.39145 4.51008 5.86722 0.000708 0.002421 0.001929
4.47667 4.48218 2.34092 0.000513 0.008876 0.000040
6.60344 14.94555 0.48595 0.007292 -0.018258 -0.039570
4.54259 15.07937 8.04584 -0.041216 -0.104933 -0.010236
6.39169 4.48203 0.44336 0.000868 0.009345 -0.002111
4.47632 4.51600 7.74581 -0.000010 -0.000192 -0.001210
0.08482 15.03230 1.64072 -0.009233 0.001566 0.013015
7.15196 4.42393 6.51888 0.003440 -0.000023 -0.000299
1.40123 4.38817 1.68948 0.003660 0.001515 0.002131
2.00941 15.04131 1.15424 -0.005890 -0.006663 0.009571
0.19651 15.76113 7.98987 -0.137890 0.065629 -0.015277
7.14958 4.39043 1.09577 0.002353 0.003913 -0.004109
1.40691 4.43059 7.09424 0.003630 0.003572 0.000569
7.18372 15.76864 5.60576 -0.052895 -0.033460 -0.018424
3.93261 15.04540 1.65773 -0.013023 0.004585 0.002043
3.32125 4.41915 6.51568 0.003474 0.004866 0.001119
5.23445 4.39159 1.68834 0.001376 0.000820 0.002979
5.83639 15.05121 1.13623 -0.011223 0.011397 0.025459
3.31799 4.39010 1.09686 0.001976 -0.000780 -0.001882
5.23759 4.42753 7.09523 0.003962 -0.000222 0.000897
3.31114 18.91619 7.11303 -0.110943 0.724642 0.091109
3.61521 17.36714 6.79531 0.404080 0.199608 -0.537269
6.17260 17.08740 7.79081 0.201501 0.038945 -0.004960
2.80405 17.19177 4.16800 -0.049423 -0.031010 -0.149009
4.26717 17.22067 9.46894 -0.088176 0.108216 -0.030023
1.00710 16.94124 5.93426 0.053953 0.114036 0.048588
3.20754 19.86015 7.28960 -0.672751 0.440700 0.834726
4.48955 18.74945 5.66189 0.062182 -1.850074 0.261345
-----------------------------------------------------------------------------------
total drift: -0.019131 0.001783 -0.010054
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.5046362634 eV
energy without entropy= -444.5047237964 energy(sigma->0) = -444.50466544
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.923 0.056 1.704
2 0.723 0.926 0.061 1.711
3 0.724 0.924 0.057 1.705
4 0.723 0.932 0.062 1.717
5 0.705 0.923 0.164 1.792
6 0.710 0.926 0.151 1.787
7 0.726 0.938 0.059 1.723
8 0.706 0.915 0.148 1.769
9 0.726 0.940 0.059 1.725
10 0.706 0.916 0.149 1.771
11 0.625 0.948 0.482 2.055
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.717
14 0.725 0.924 0.057 1.706
15 0.724 0.922 0.060 1.706
16 0.710 0.924 0.151 1.786
17 0.705 0.923 0.164 1.793
18 0.725 0.920 0.056 1.701
19 0.706 0.916 0.149 1.771
20 0.726 0.915 0.055 1.696
21 0.706 0.915 0.149 1.770
22 0.724 0.924 0.057 1.705
23 0.723 0.924 0.060 1.708
24 0.724 0.924 0.057 1.705
25 0.723 0.932 0.062 1.717
26 0.704 0.916 0.165 1.786
27 0.710 0.922 0.151 1.783
28 0.725 0.941 0.060 1.726
29 0.706 0.915 0.148 1.770
30 0.726 0.938 0.059 1.722
31 0.706 0.916 0.149 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.710 0.929 0.152 1.791
37 0.704 0.914 0.164 1.782
38 0.725 0.919 0.055 1.699
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.624 0.950 0.486 2.059
43 1.238 2.969 0.005 4.212
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 2.937 0.009 4.193
48 1.245 2.944 0.010 4.198
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.943 0.010 4.197
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.237 2.969 0.005 4.211
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.138 0.007 0.001 0.145
74 0.999 2.060 0.007 3.066
75 1.473 3.755 0.005 5.233
76 1.475 3.750 0.006 5.231
77 1.475 3.748 0.006 5.229
78 1.472 3.754 0.005 5.231
79 1.470 3.769 0.007 5.246
80 1.499 3.569 0.001 5.069
--------------------------------------------------
tot 61.82 110.36 5.01 177.19
total amount of memory used by VASP MPI-rank0 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 837.033
User time (sec): 834.681
System time (sec): 2.352
Elapsed time (sec): 837.162
Maximum memory used (kb): 1619716.
Average memory used (kb): N/A
Minor page faults: 236556
Major page faults: 0
Voluntary context switches: 8976