./iterations/neb0_image08_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 00:31:37
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.319- 9 2.33 2 2.35 23 2.35 3 2.36
5 0.860 0.542 0.439- 51 1.64 18 2.38 6 2.38 27 2.39
6 0.107 0.538 0.306- 44 1.67 9 2.36 5 2.38 26 2.38
7 0.852 0.459 0.065- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.101 0.459 0.194- 4 2.33 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.354 0.662 0.517- 76 1.62 43 1.70 80 1.70 78 1.74 74 1.74
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.851 0.384 0.938- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.36 20 2.39
16 0.851 0.538 0.951- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.103 0.543 0.824- 48 1.61 16 2.38 36 2.38 20 2.40
18 0.851 0.464 0.562- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.100 0.467 0.692- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.350 0.386 0.445- 4 2.35 25 2.35 32 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.358 0.542 0.435- 43 1.61 27 2.37 6 2.38 38 2.38
27 0.610 0.539 0.308- 52 1.67 30 2.37 26 2.37 5 2.39
28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.604 0.459 0.195- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.596 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 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.813- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.954- 47 1.67 28 2.34 37 2.38 17 2.38
37 0.599 0.541 0.822- 56 1.63 36 2.38 40 2.38 16 2.39
38 0.350 0.465 0.562- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.465 0.692- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.587 0.662 0.748- 75 1.59 77 1.60 56 1.66 74 1.69
43 0.363 0.595 0.517- 26 1.61 11 1.70
44 0.111 0.590 0.209- 59 1.01 6 1.67
45 0.335 0.179 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.048- 62 1.01 36 1.67
48 0.128 0.603 0.776- 63 0.99 17 1.61
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.871 0.591 0.536- 66 0.99 5 1.64
52 0.616 0.591 0.211- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.01 16 1.67
56 0.594 0.596 0.746- 37 1.63 42 1.66
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.011 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.091 0.623 0.703- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.940 0.623 0.520- 51 0.99
67 0.514 0.595 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.761 0.595 0.106- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.430 0.754 0.661- 79 0.98
74 0.435 0.688 0.654- 42 1.69 11 1.74
75 0.781 0.681 0.716- 42 1.59
76 0.276 0.682 0.385- 11 1.62
77 0.552 0.678 0.888- 42 1.60
78 0.141 0.662 0.573- 11 1.74
79 0.436 0.793 0.660- 73 0.98
80 0.560 0.674 0.465- 11 1.70
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)
0.849449860 0.307693000 0.063008380
0.849753580 0.385223790 0.444676490
0.099470590 0.307485520 0.193058310
0.099730940 0.383501040 0.318642030
0.860118350 0.541682350 0.438997750
0.106792870 0.538430700 0.306311140
0.851627510 0.458641270 0.065381380
0.845569880 0.229678520 0.442219980
0.100920370 0.458737210 0.194234280
0.095472930 0.228968210 0.313852450
0.353828600 0.662200070 0.516602540
0.849680360 0.307972700 0.565027700
0.850505560 0.384148360 0.938366670
0.099885530 0.309215770 0.693973480
0.100395350 0.387766080 0.811950210
0.850788430 0.537633720 0.950822970
0.102765450 0.543051930 0.823502460
0.850812480 0.464068710 0.561839010
0.845675960 0.228989780 0.942660160
0.100341420 0.466845400 0.692308250
0.095881970 0.230195470 0.814778780
0.349261060 0.307518040 0.062902520
0.349675900 0.386142970 0.444663280
0.599165950 0.307844460 0.193052840
0.599847960 0.383892060 0.318671270
0.358129810 0.542371780 0.435266990
0.609857760 0.539428370 0.307779280
0.352236110 0.458133280 0.068053870
0.345447670 0.229921540 0.442038240
0.603563810 0.459350150 0.194830130
0.595516930 0.229268160 0.313879720
0.349215160 0.308459050 0.564277880
0.349908410 0.384143000 0.939178440
0.599029800 0.308456840 0.693548030
0.599845500 0.386521280 0.812500510
0.351672000 0.536560590 0.953876570
0.598652850 0.540956230 0.821788830
0.350318440 0.465374790 0.561665530
0.345762280 0.228874470 0.942738780
0.600216160 0.464931050 0.691960520
0.595565230 0.229655990 0.814592410
0.587256860 0.661907910 0.747797630
0.363186930 0.595303150 0.517411720
0.111409310 0.589706600 0.209047480
0.334594610 0.178574050 0.540842060
0.084428120 0.177275530 0.216024360
0.364348100 0.588767370 0.047897080
0.128293640 0.602963040 0.776083350
0.334447920 0.177378350 0.041077980
0.084644400 0.179515060 0.714138080
0.870537580 0.591255980 0.535751960
0.616420970 0.590751390 0.210802310
0.834421060 0.178291050 0.540933300
0.584661180 0.177621000 0.215869310
0.860786920 0.589866950 0.045080760
0.593712390 0.596491980 0.746421270
0.834627460 0.177406250 0.040810880
0.584682130 0.178772350 0.714508810
0.010935610 0.593657840 0.149181730
0.933579650 0.175048430 0.601180750
0.183337770 0.173678320 0.155811320
0.263102830 0.594294660 0.106359770
0.091264850 0.623475720 0.702804620
0.933534880 0.173778670 0.101008170
0.184145840 0.175746100 0.654312040
0.940362510 0.623463830 0.520471120
0.514204480 0.594993950 0.152609340
0.433904860 0.174856490 0.600748480
0.683612120 0.174023210 0.155684760
0.761040920 0.594747560 0.105564850
0.433477910 0.173877510 0.101227950
0.683980260 0.175248750 0.654429190
0.430110420 0.754469400 0.661470980
0.434694290 0.688428620 0.653930100
0.780843170 0.680539210 0.716209770
0.276000180 0.681810000 0.385268730
0.552267960 0.678007630 0.888046250
0.141055640 0.661907080 0.573287860
0.435623740 0.793083510 0.659851810
0.560146480 0.673516080 0.464813330
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)
0.84944986 0.30769300 0.06300838
0.84975358 0.38522379 0.44467649
0.09947059 0.30748552 0.19305831
0.09973094 0.38350104 0.31864203
0.86011835 0.54168235 0.43899775
0.10679287 0.53843070 0.30631114
0.85162751 0.45864127 0.06538138
0.84556988 0.22967852 0.44221998
0.10092037 0.45873721 0.19423428
0.09547293 0.22896821 0.31385245
0.35382860 0.66220007 0.51660254
0.84968036 0.30797270 0.56502770
0.85050556 0.38414836 0.93836667
0.09988553 0.30921577 0.69397348
0.10039535 0.38776608 0.81195021
0.85078843 0.53763372 0.95082297
0.10276545 0.54305193 0.82350246
0.85081248 0.46406871 0.56183901
0.84567596 0.22898978 0.94266016
0.10034142 0.46684540 0.69230825
0.09588197 0.23019547 0.81477878
0.34926106 0.30751804 0.06290252
0.34967590 0.38614297 0.44466328
0.59916595 0.30784446 0.19305284
0.59984796 0.38389206 0.31867127
0.35812981 0.54237178 0.43526699
0.60985776 0.53942837 0.30777928
0.35223611 0.45813328 0.06805387
0.34544767 0.22992154 0.44203824
0.60356381 0.45935015 0.19483013
0.59551693 0.22926816 0.31387972
0.34921516 0.30845905 0.56427788
0.34990841 0.38414300 0.93917844
0.59902980 0.30845684 0.69354803
0.59984550 0.38652128 0.81250051
0.35167200 0.53656059 0.95387657
0.59865285 0.54095623 0.82178883
0.35031844 0.46537479 0.56166553
0.34576228 0.22887447 0.94273878
0.60021616 0.46493105 0.69196052
0.59556523 0.22965599 0.81459241
0.58725686 0.66190791 0.74779763
0.36318693 0.59530315 0.51741172
0.11140931 0.58970660 0.20904748
0.33459461 0.17857405 0.54084206
0.08442812 0.17727553 0.21602436
0.36434810 0.58876737 0.04789708
0.12829364 0.60296304 0.77608335
0.33444792 0.17737835 0.04107798
0.08464440 0.17951506 0.71413808
0.87053758 0.59125598 0.53575196
0.61642097 0.59075139 0.21080231
0.83442106 0.17829105 0.54093330
0.58466118 0.17762100 0.21586931
0.86078692 0.58986695 0.04508076
0.59371239 0.59649198 0.74642127
0.83462746 0.17740625 0.04081088
0.58468213 0.17877235 0.71450881
0.01093561 0.59365784 0.14918173
0.93357965 0.17504843 0.60118075
0.18333777 0.17367832 0.15581132
0.26310283 0.59429466 0.10635977
0.09126485 0.62347572 0.70280462
0.93353488 0.17377867 0.10100817
0.18414584 0.17574610 0.65431204
0.94036251 0.62346383 0.52047112
0.51420448 0.59499395 0.15260934
0.43390486 0.17485649 0.60074848
0.68361212 0.17402321 0.15568476
0.76104092 0.59474756 0.10556485
0.43347791 0.17387751 0.10122795
0.68398026 0.17524875 0.65442919
0.43011042 0.75446940 0.66147098
0.43469429 0.68842862 0.65393010
0.78084317 0.68053921 0.71620977
0.27600018 0.68181000 0.38526873
0.55226796 0.67800763 0.88804625
0.14105564 0.66190708 0.57328786
0.43562374 0.79308351 0.65985181
0.56014648 0.67351608 0.46481333
position of ions in cartesian coordinates (Angst):
6.50941922 7.79269446 0.68283820
6.51174666 9.75625475 4.81907474
0.76225308 7.78743978 2.09222310
0.76424817 9.71262404 3.45320653
6.59117293 13.71875553 4.75753276
0.81836444 13.63640359 3.31957347
6.52610677 11.61564053 0.70855501
6.47968655 5.81688413 4.79245290
0.77336289 11.61807033 2.10496739
0.73161861 5.79889468 3.40130060
2.71142394 16.77101141 5.59855604
6.51118557 7.79977819 6.12335209
6.51750916 9.72901820 10.16932358
0.76543280 7.83126043 7.52077104
0.76933961 9.82064130 8.79931553
6.51967682 13.61621912 10.30431574
0.78750192 13.75344179 8.92451027
6.51986112 11.75309696 6.08879543
6.48049945 5.79944097 10.21585325
0.76892634 11.82341997 7.50272451
0.73475312 5.82997651 8.82996948
2.67642243 7.78826338 0.68169096
2.67960139 9.77953409 4.81893158
4.59146859 7.79653036 2.09216382
4.59669490 9.72252709 3.45352341
2.74438455 13.73621617 4.71710154
4.67340100 13.66167078 3.33548408
2.69922053 11.60277508 0.73751748
2.64720004 5.82303891 4.79048334
4.62516983 11.63359377 2.11142477
4.56350579 5.80649127 3.40159613
2.67607069 7.81209559 6.11522610
2.68138314 9.72888245 10.17812094
4.59042526 7.81203962 7.51616032
4.59667605 9.78911524 8.80527928
2.69489770 13.58904081 10.33740840
4.58753665 13.70036567 8.90593922
2.68452524 11.78617501 6.08691538
2.64961093 5.79652060 10.21670527
4.59951646 11.77493676 7.49895606
4.56387591 5.81631353 8.82794974
4.50020804 16.76361211 8.10407734
2.78313776 15.07676664 5.60732534
0.85374068 14.93502729 2.26550189
2.56403196 4.52260211 5.86124602
0.64698113 4.48971553 2.34111216
2.79203593 14.91124017 0.51907311
0.98312699 15.27076254 8.41061705
2.56290786 4.49231957 0.44517275
0.64863850 4.54643431 7.73930005
6.67101653 14.97426720 5.80608329
4.72369554 14.96148785 2.28451944
6.39425202 4.51543479 5.86223481
4.48031709 4.49846497 2.33943184
6.59629625 14.93908835 0.48855192
4.54967742 15.10687518 8.08916137
6.39583369 4.49302617 0.44227812
4.48047763 4.52762429 7.74331775
0.08380067 15.03509719 1.61672120
7.15411422 4.43331155 6.51515209
1.40493567 4.39861187 1.68856779
2.01618330 15.05122542 1.15264848
0.69937167 15.79027078 7.61647640
7.15377114 4.40115335 1.09465180
1.41112799 4.45098088 7.09094970
7.20609195 15.78996965 5.64048085
3.94040035 15.06893578 1.65386710
3.32505633 4.42845044 6.51046747
5.23858804 4.40734662 1.68719622
5.83193267 15.06269565 1.14403373
3.32178457 4.40365659 1.09703361
5.24140913 4.43838489 7.09221928
3.29597916 19.10784292 7.16853299
3.33110581 17.43528092 7.08681052
5.98367930 17.23547214 7.76175149
2.11501698 17.26765642 4.17525740
4.23208460 17.17135684 9.62398810
1.08092347 16.76359109 6.21286959
3.33822828 20.08579159 7.15098563
4.29245849 17.05760295 5.03730291
--------------------------------------------------------------------------------------------------------
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 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. 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 2355
Maximum index for augmentation-charges 4208 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2103419E+04 (-0.1160355E+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 = 23819.89982256
-Hartree energ DENC = -37993.73203113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15597402
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01856245
eigenvalues EBANDS = -533.01064241
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2103.41903838 eV
energy without entropy = 2103.40047593 energy(sigma->0) = 2103.41285089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2245670E+04 (-0.2155130E+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 = 23819.89982256
-Hartree energ DENC = -37993.73203113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15597402
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01829317
eigenvalues EBANDS = -2778.68074220
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.25133069 eV
energy without entropy = -142.26962386 energy(sigma->0) = -142.25742841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3240793E+03 (-0.3208104E+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 = 23819.89982256
-Hartree energ DENC = -37993.73203113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15597402
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02175667
eigenvalues EBANDS = -3102.71997413
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.33061245 eV
energy without entropy = -466.30885578 energy(sigma->0) = -466.32336023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1275934E+02 (-0.1270970E+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 = 23819.89982256
-Hartree energ DENC = -37993.73203113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15597402
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02475506
eigenvalues EBANDS = -3115.47631625
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.08995296 eV
energy without entropy = -479.06519790 energy(sigma->0) = -479.08170128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4516250E+00 (-0.4514033E+00)
number of electron 326.0000144 magnetization
augmentation part 12.2174839 magnetization
Broyden mixing:
rms(total) = 0.42799E+01 rms(broyden)= 0.42765E+01
rms(prec ) = 0.44654E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.89982256
-Hartree energ DENC = -37993.73203113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15597402
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02485416
eigenvalues EBANDS = -3115.92784216
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.54157798 eV
energy without entropy = -479.51672382 energy(sigma->0) = -479.53329326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3205758E+02 (-0.1437077E+02)
number of electron 326.0000125 magnetization
augmentation part 9.4416342 magnetization
Broyden mixing:
rms(total) = 0.27096E+01 rms(broyden)= 0.27077E+01
rms(prec ) = 0.27692E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9091
0.9091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.89982256
-Hartree energ DENC = -38400.66529264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47048066
PAW double counting = 19916.84668566 -19247.90635923
entropy T*S EENTRO = 0.00995632
eigenvalues EBANDS = -2697.02116467
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.48399712 eV
energy without entropy = -447.49395344 energy(sigma->0) = -447.48731589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1107318E+01 (-0.6442940E+01)
number of electron 326.0000129 magnetization
augmentation part 9.1275154 magnetization
Broyden mixing:
rms(total) = 0.13689E+01 rms(broyden)= 0.13671E+01
rms(prec ) = 0.14382E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9966
1.2046 0.7885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.89982256
-Hartree energ DENC = -38454.46049713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.48826151
PAW double counting = 26900.31676487 -26231.40653518
entropy T*S EENTRO = -0.01639838
eigenvalues EBANDS = -2648.29460742
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.59131496 eV
energy without entropy = -448.57491658 energy(sigma->0) = -448.58584883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) : 0.1893184E+01 (-0.8490152E+00)
number of electron 326.0000124 magnetization
augmentation part 9.0239374 magnetization
Broyden mixing:
rms(total) = 0.10012E+01 rms(broyden)= 0.99868E+00
rms(prec ) = 0.10809E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0206
1.2834 1.2834 0.4951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.89982256
-Hartree energ DENC = -38462.74475089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.11694789
PAW double counting = 30878.37337684 -30209.09626618
entropy T*S EENTRO = 0.01640615
eigenvalues EBANDS = -2641.14554159
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.69813100 eV
energy without entropy = -446.71453715 energy(sigma->0) = -446.70359972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1231193E-01 (-0.1801971E+01)
number of electron 326.0000133 magnetization
augmentation part 9.4250040 magnetization
Broyden mixing:
rms(total) = 0.55453E+00 rms(broyden)= 0.55032E+00
rms(prec ) = 0.64129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1387
2.2138 0.9633 0.9633 0.4145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.89982256
-Hartree energ DENC = -38479.53990638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.42415167
PAW double counting = 32938.94185031 -32269.48169727
entropy T*S EENTRO = -0.01406090
eigenvalues EBANDS = -2625.79785329
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.68581908 eV
energy without entropy = -446.67175818 energy(sigma->0) = -446.68113211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.7722126E+00 (-0.8589231E-01)
number of electron 326.0000125 magnetization
augmentation part 9.1612422 magnetization
Broyden mixing:
rms(total) = 0.43870E+00 rms(broyden)= 0.43534E+00
rms(prec ) = 0.48920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1001
2.2739 1.0509 1.0509 0.7569 0.3680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.89982256
-Hartree energ DENC = -38509.83828165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45185445
PAW double counting = 35019.63688478 -34350.40274351
entropy T*S EENTRO = -0.02321863
eigenvalues EBANDS = -2597.51979873
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91360652 eV
energy without entropy = -445.89038789 energy(sigma->0) = -445.90586697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.7643542E-02 (-0.2564896E+00)
number of electron 326.0000132 magnetization
augmentation part 9.3390561 magnetization
Broyden mixing:
rms(total) = 0.42054E+00 rms(broyden)= 0.41701E+00
rms(prec ) = 0.48797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0677
2.2967 1.3679 0.9580 0.9580 0.5050 0.3208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.89982256
-Hartree energ DENC = -38514.99295429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82227727
PAW double counting = 35085.20751075 -34415.89959262
entropy T*S EENTRO = -0.01247604
eigenvalues EBANDS = -2592.82771189
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92125006 eV
energy without entropy = -445.90877402 energy(sigma->0) = -445.91709138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.9331634E-01 (-0.1617356E+00)
number of electron 326.0000126 magnetization
augmentation part 9.1554268 magnetization
Broyden mixing:
rms(total) = 0.25148E+00 rms(broyden)= 0.24810E+00
rms(prec ) = 0.27987E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1040
2.0824 2.0824 0.9046 0.9046 0.9457 0.5024 0.3063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.89982256
-Hartree energ DENC = -38513.54358365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00464458
PAW double counting = 35075.55134671 -34406.22511042
entropy T*S EENTRO = -0.05201087
eigenvalues EBANDS = -2594.34491683
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82793371 eV
energy without entropy = -445.77592285 energy(sigma->0) = -445.81059676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.3334002E-01 (-0.1022969E+00)
number of electron 326.0000131 magnetization
augmentation part 9.3130525 magnetization
Broyden mixing:
rms(total) = 0.31295E+00 rms(broyden)= 0.31109E+00
rms(prec ) = 0.36209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1377
2.4170 2.4170 0.9192 0.9192 0.8447 0.8447 0.4493 0.2902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.89982256
-Hartree energ DENC = -38512.72074840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88583281
PAW double counting = 34849.80547615 -34180.36856954
entropy T*S EENTRO = -0.04922330
eigenvalues EBANDS = -2595.19573822
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86127374 eV
energy without entropy = -445.81205044 energy(sigma->0) = -445.84486597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.6016466E-01 (-0.3998833E-01)
number of electron 326.0000128 magnetization
augmentation part 9.2169786 magnetization
Broyden mixing:
rms(total) = 0.52552E-01 rms(broyden)= 0.47550E-01
rms(prec ) = 0.54235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1747
2.6037 2.5387 1.2089 0.8573 0.8573 0.8892 0.8892 0.4397 0.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.89982256
-Hartree energ DENC = -38511.87344843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97919314
PAW double counting = 34757.33526102 -34087.88141631
entropy T*S EENTRO = -0.07751059
eigenvalues EBANDS = -2596.06488468
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80110908 eV
energy without entropy = -445.72359849 energy(sigma->0) = -445.77527222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1043856E-01 (-0.1669866E-02)
number of electron 326.0000127 magnetization
augmentation part 9.2185459 magnetization
Broyden mixing:
rms(total) = 0.66929E-01 rms(broyden)= 0.66673E-01
rms(prec ) = 0.76179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
2.6990 2.5304 1.2411 0.9544 0.9544 0.7822 0.7822 0.8215 0.4466 0.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.89982256
-Hartree energ DENC = -38511.37311364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00316337
PAW double counting = 34716.71308157 -34047.23134162
entropy T*S EENTRO = -0.07576063
eigenvalues EBANDS = -2596.62927345
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81154764 eV
energy without entropy = -445.73578700 energy(sigma->0) = -445.78629409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1264804E-02 (-0.5365862E-03)
number of electron 326.0000128 magnetization
augmentation part 9.2294119 magnetization
Broyden mixing:
rms(total) = 0.24770E-01 rms(broyden)= 0.24682E-01
rms(prec ) = 0.28742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1571
2.9358 2.3648 1.5014 0.9880 0.9880 0.7706 0.7706 0.8850 0.7923 0.4428
0.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.89982256
-Hartree energ DENC = -38511.76500862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03618957
PAW double counting = 34702.62129376 -34033.14217824
entropy T*S EENTRO = -0.07880103
eigenvalues EBANDS = -2596.26347503
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81028283 eV
energy without entropy = -445.73148180 energy(sigma->0) = -445.78401582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1825461E-02 (-0.2245717E-03)
number of electron 326.0000128 magnetization
augmentation part 9.2332034 magnetization
Broyden mixing:
rms(total) = 0.78210E-02 rms(broyden)= 0.74416E-02
rms(prec ) = 0.10371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1814
2.9745 2.2779 2.2779 0.9243 0.9243 0.8997 0.8997 0.8390 0.8390 0.2888
0.4436 0.5881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.89982256
-Hartree energ DENC = -38511.91923718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06255695
PAW double counting = 34704.72471652 -34035.24853837
entropy T*S EENTRO = -0.08016598
eigenvalues EBANDS = -2596.13313700
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81210829 eV
energy without entropy = -445.73194232 energy(sigma->0) = -445.78538630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2423802E-02 (-0.4795152E-04)
number of electron 326.0000128 magnetization
augmentation part 9.2361195 magnetization
Broyden mixing:
rms(total) = 0.16076E-01 rms(broyden)= 0.16021E-01
rms(prec ) = 0.19145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2204
3.1358 2.4840 2.3853 0.9955 0.9955 1.0555 1.0555 0.8085 0.8085 0.8009
0.2888 0.4437 0.6082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.89982256
-Hartree energ DENC = -38511.79776113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07035861
PAW double counting = 34708.67422598 -34039.20309502
entropy T*S EENTRO = -0.08061381
eigenvalues EBANDS = -2596.25934349
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81453210 eV
energy without entropy = -445.73391829 energy(sigma->0) = -445.78766083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.2385873E-02 (-0.6586020E-04)
number of electron 326.0000128 magnetization
augmentation part 9.2381998 magnetization
Broyden mixing:
rms(total) = 0.18889E-01 rms(broyden)= 0.18883E-01
rms(prec ) = 0.22147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2372
3.5329 2.4168 2.4168 1.2255 1.2255 0.9763 0.9763 0.8160 0.8160 0.8797
0.2888 0.4437 0.7127 0.5939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.89982256
-Hartree energ DENC = -38511.28576563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05839409
PAW double counting = 34693.54796611 -34024.07781679
entropy T*S EENTRO = -0.08068493
eigenvalues EBANDS = -2596.76070758
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81691797 eV
energy without entropy = -445.73623304 energy(sigma->0) = -445.79002299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1339770E-02 (-0.7751079E-04)
number of electron 326.0000128 magnetization
augmentation part 9.2313827 magnetization
Broyden mixing:
rms(total) = 0.11459E-01 rms(broyden)= 0.11230E-01
rms(prec ) = 0.12839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
3.9251 2.6427 2.1621 1.8467 1.0004 1.0004 0.9915 0.9915 0.8098 0.8098
0.8598 0.8598 0.2888 0.4436 0.5822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.89982256
-Hartree energ DENC = -38510.97488220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05929719
PAW double counting = 34695.23081629 -34025.76107678
entropy T*S EENTRO = -0.07944840
eigenvalues EBANDS = -2597.07466061
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81825774 eV
energy without entropy = -445.73880934 energy(sigma->0) = -445.79177494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.8134308E-03 (-0.2513805E-04)
number of electron 326.0000128 magnetization
augmentation part 9.2351515 magnetization
Broyden mixing:
rms(total) = 0.48676E-02 rms(broyden)= 0.48080E-02
rms(prec ) = 0.56782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3606
4.5982 2.9551 2.4703 1.8346 1.1606 1.1606 0.9869 0.9869 0.9476 0.9476
0.8244 0.8244 0.7502 0.2888 0.4436 0.5899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.89982256
-Hartree energ DENC = -38510.86720853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05837439
PAW double counting = 34699.76017163 -34030.28886790
entropy T*S EENTRO = -0.08010535
eigenvalues EBANDS = -2597.18313218
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81907117 eV
energy without entropy = -445.73896583 energy(sigma->0) = -445.79236939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.7439625E-03 (-0.2700611E-04)
number of electron 326.0000128 magnetization
augmentation part 9.2305946 magnetization
Broyden mixing:
rms(total) = 0.90119E-02 rms(broyden)= 0.89626E-02
rms(prec ) = 0.10437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3907
5.4809 3.0376 2.3544 2.0725 0.9973 0.9973 1.0980 1.0980 1.0010 1.0010
0.8069 0.8069 0.2888 0.4436 0.7831 0.7831 0.5914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.89982256
-Hartree energ DENC = -38510.79883057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06620195
PAW double counting = 34709.52052182 -34040.04999563
entropy T*S EENTRO = -0.07952237
eigenvalues EBANDS = -2597.25988710
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81981513 eV
energy without entropy = -445.74029276 energy(sigma->0) = -445.79330768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1508153E-03 (-0.1575474E-04)
number of electron 326.0000128 magnetization
augmentation part 9.2350988 magnetization
Broyden mixing:
rms(total) = 0.81057E-02 rms(broyden)= 0.80234E-02
rms(prec ) = 0.92061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4234
6.2004 3.1649 2.3655 2.0955 1.1399 1.1399 1.2905 0.9853 0.9853 0.8460
0.8460 0.9235 0.8157 0.8157 0.2888 0.4436 0.6773 0.5973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.89982256
-Hartree energ DENC = -38510.70320754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05946869
PAW double counting = 34706.94854486 -34037.47697131
entropy T*S EENTRO = -0.08025312
eigenvalues EBANDS = -2597.34924430
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81996595 eV
energy without entropy = -445.73971283 energy(sigma->0) = -445.79321491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.1001904E-03 (-0.7807675E-05)
number of electron 326.0000128 magnetization
augmentation part 9.2327514 magnetization
Broyden mixing:
rms(total) = 0.20823E-02 rms(broyden)= 0.20048E-02
rms(prec ) = 0.23414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4190
6.4419 3.0958 2.2965 2.2965 1.1667 1.1667 1.0001 1.0001 1.0716 1.0716
1.0954 0.2888 0.8223 0.8223 0.8240 0.8240 0.4436 0.6244 0.6082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.89982256
-Hartree energ DENC = -38510.62346030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05809406
PAW double counting = 34706.00249691 -34036.53157237
entropy T*S EENTRO = -0.07985999
eigenvalues EBANDS = -2597.42746121
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82006614 eV
energy without entropy = -445.74020615 energy(sigma->0) = -445.79344614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.5324616E-04 (-0.2132256E-05)
number of electron 326.0000128 magnetization
augmentation part 9.2331460 magnetization
Broyden mixing:
rms(total) = 0.11333E-02 rms(broyden)= 0.11328E-02
rms(prec ) = 0.12742E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4350
6.7972 3.1832 2.3908 2.3908 1.0834 1.0834 1.2146 1.2146 1.1019 0.9576
0.9576 0.9529 0.9529 0.8367 0.8367 0.2888 0.4436 0.8074 0.6026 0.6026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.89982256
-Hartree energ DENC = -38510.58839387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05672745
PAW double counting = 34704.96092214 -34035.48945999
entropy T*S EENTRO = -0.07989812
eigenvalues EBANDS = -2597.46171375
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82011939 eV
energy without entropy = -445.74022126 energy(sigma->0) = -445.79348668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.6273489E-04 (-0.5383695E-06)
number of electron 326.0000128 magnetization
augmentation part 9.2331910 magnetization
Broyden mixing:
rms(total) = 0.12426E-02 rms(broyden)= 0.12423E-02
rms(prec ) = 0.14223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
7.3322 3.0621 2.5207 2.5207 1.7612 1.0896 1.0896 1.2338 1.2338 0.9836
0.9836 0.2888 0.8249 0.8249 0.9165 0.9165 0.8109 0.8109 0.4436 0.6031
0.6031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.89982256
-Hartree energ DENC = -38510.57141686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05692358
PAW double counting = 34705.27431581 -34035.80232973
entropy T*S EENTRO = -0.07988634
eigenvalues EBANDS = -2597.47948534
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82018212 eV
energy without entropy = -445.74029578 energy(sigma->0) = -445.79355334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.3406409E-04 (-0.4293850E-06)
number of electron 326.0000128 magnetization
augmentation part 9.2332611 magnetization
Broyden mixing:
rms(total) = 0.44648E-03 rms(broyden)= 0.44276E-03
rms(prec ) = 0.51491E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4773
7.5066 3.0538 3.0538 2.3116 1.1094 1.1094 1.5172 1.5172 1.0271 1.0271
1.1311 1.1311 0.2888 0.8378 0.8378 0.8791 0.8791 0.4436 0.8150 0.8150
0.6040 0.6040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.89982256
-Hartree energ DENC = -38510.57771012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05824815
PAW double counting = 34705.22997637 -34035.75815000
entropy T*S EENTRO = -0.07992227
eigenvalues EBANDS = -2597.47435508
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82021618 eV
energy without entropy = -445.74029391 energy(sigma->0) = -445.79357543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2612978E-04 (-0.1948112E-06)
number of electron 326.0000128 magnetization
augmentation part 9.2333576 magnetization
Broyden mixing:
rms(total) = 0.10627E-03 rms(broyden)= 0.95696E-04
rms(prec ) = 0.12016E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5108
7.7245 3.5080 2.9067 2.3346 2.3346 1.1185 1.1185 1.3438 1.1979 1.1979
0.9893 0.9893 0.2888 0.8302 0.8302 0.4436 0.9090 0.9090 0.9423 0.8107
0.8107 0.6054 0.6054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.89982256
-Hartree energ DENC = -38510.56091854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05805696
PAW double counting = 34705.08588257 -34035.61416970
entropy T*S EENTRO = -0.07994165
eigenvalues EBANDS = -2597.49084871
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82024231 eV
energy without entropy = -445.74030066 energy(sigma->0) = -445.79359510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1364914E-04 (-0.8703207E-07)
number of electron 326.0000128 magnetization
augmentation part 9.2333817 magnetization
Broyden mixing:
rms(total) = 0.21571E-03 rms(broyden)= 0.21457E-03
rms(prec ) = 0.24423E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5347
7.7713 3.7890 3.0072 2.6045 2.1259 1.4622 1.4622 1.1187 1.1187 1.2128
1.0267 1.0267 0.2888 1.0078 1.0078 0.8341 0.8341 0.9327 0.9327 0.4436
0.8078 0.8078 0.6042 0.6042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.89982256
-Hartree energ DENC = -38510.54955021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05798414
PAW double counting = 34705.03455442 -34035.56293007
entropy T*S EENTRO = -0.07995001
eigenvalues EBANDS = -2597.50206100
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82025596 eV
energy without entropy = -445.74030595 energy(sigma->0) = -445.79360596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.6387196E-05 (-0.5330467E-07)
number of electron 326.0000128 magnetization
augmentation part 9.2333817 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23819.89982256
-Hartree energ DENC = -38510.53836330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05785390
PAW double counting = 34704.99909090 -34035.52733105
entropy T*S EENTRO = -0.07994480
eigenvalues EBANDS = -2597.51326476
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82026235 eV
energy without entropy = -445.74031755 energy(sigma->0) = -445.79361408
--------------------------------------------------------------------------------------------------------
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 -89.9177 2 -89.9300 3 -89.9111 4 -89.9013 5 -90.0920
6 -90.1135 7 -89.7877 8 -90.2578 9 -89.7883 10 -90.2472
11 -89.8091 12 -89.8781 13 -89.9127 14 -89.8993 15 -89.9839
16 -90.1252 17 -90.0882 18 -89.9104 19 -90.2476 20 -89.9485
21 -90.2607 22 -89.9108 23 -89.9472 24 -89.9166 25 -89.8996
26 -90.0363 27 -90.1297 28 -89.7632 29 -90.2608 30 -89.7917
31 -90.2510 32 -89.8873 33 -89.9147 34 -89.8897 35 -89.9653
36 -90.0842 37 -90.2011 38 -89.9158 39 -90.2428 40 -89.9471
41 -90.2576 42 -90.0696 43 -76.1123 44 -76.8123 45 -77.0352
46 -77.0321 47 -76.7721 48 -76.3482 49 -77.0322 50 -77.0371
51 -76.4614 52 -76.8314 53 -77.0249 54 -77.0342 55 -76.8132
56 -76.5121 57 -77.0358 58 -77.0289 59 -39.9762 60 -40.3380
61 -40.3645 62 -39.9362 63 -39.7236 64 -40.3684 65 -40.3390
66 -39.9998 67 -39.9754 68 -40.3505 69 -40.3667 70 -39.9274
71 -40.3650 72 -40.3345 73 -37.5962 74 -68.0664 75 -80.3157
76 -79.4061 77 -80.3001 78 -79.6294 79 -77.8436 80 -79.2337
E-fermi : -0.9412 XC(G=0): -5.5349 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7485 2.00000
2 -24.2385 2.00000
3 -24.0444 2.00000
4 -23.3328 2.00000
5 -22.9145 2.00000
6 -22.0925 2.00000
7 -21.7712 2.00000
8 -21.7276 2.00000
9 -21.6543 2.00000
10 -21.2420 2.00000
11 -21.2400 2.00000
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14 -21.0679 2.00000
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16 -20.8030 2.00000
17 -20.7425 2.00000
18 -20.7098 2.00000
19 -20.5554 2.00000
20 -20.5133 2.00000
21 -20.4521 2.00000
22 -20.1101 2.00000
23 -14.8915 2.00000
24 -12.4204 2.00000
25 -11.7274 2.00000
26 -11.4169 2.00000
27 -11.3473 2.00000
28 -10.9879 2.00000
29 -10.9307 2.00000
30 -10.7935 2.00000
31 -10.6204 2.00000
32 -10.4626 2.00000
33 -10.4606 2.00000
34 -10.3484 2.00000
35 -10.3378 2.00000
36 -10.2112 2.00000
37 -10.1629 2.00000
38 -10.1150 2.00000
39 -10.1011 2.00000
40 -10.0677 2.00000
41 -9.7158 2.00000
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49 -9.1037 2.00000
50 -8.8846 2.00000
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52 -8.7275 2.00000
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55 -8.3319 2.00000
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63 -7.4935 2.00000
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65 -7.1693 2.00000
66 -7.0492 2.00000
67 -7.0111 2.00000
68 -6.9695 2.00000
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70 -6.8956 2.00000
71 -6.8077 2.00000
72 -6.6886 2.00000
73 -6.6302 2.00000
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78 -6.2712 2.00000
79 -6.1403 2.00000
80 -5.9348 2.00000
81 -5.8954 2.00000
82 -5.8600 2.00000
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84 -5.7617 2.00000
85 -5.6340 2.00000
86 -5.5819 2.00000
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92 -5.1056 2.00000
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95 -5.0536 2.00000
96 -5.0097 2.00000
97 -4.9125 2.00000
98 -4.8395 2.00000
99 -4.8226 2.00000
100 -4.7747 2.00000
101 -4.7667 2.00000
102 -4.7300 2.00000
103 -4.6994 2.00000
104 -4.6746 2.00000
105 -4.6487 2.00000
106 -4.6298 2.00000
107 -4.5918 2.00000
108 -4.5183 2.00000
109 -4.4848 2.00000
110 -4.4717 2.00000
111 -4.4416 2.00000
112 -4.3250 2.00000
113 -4.2834 2.00000
114 -4.2328 2.00000
115 -4.1758 2.00000
116 -4.1665 2.00000
117 -4.1330 2.00000
118 -4.1099 2.00000
119 -4.0609 2.00000
120 -4.0363 2.00000
121 -3.9795 2.00000
122 -3.8529 2.00000
123 -3.8133 2.00000
124 -3.7811 2.00000
125 -3.7274 2.00000
126 -3.6575 2.00000
127 -3.6206 2.00000
128 -3.6001 2.00000
129 -3.5630 2.00000
130 -3.5484 2.00000
131 -3.5106 2.00000
132 -3.4672 2.00000
133 -3.3732 2.00000
134 -3.3019 2.00000
135 -3.2381 2.00000
136 -3.2060 2.00000
137 -2.9402 2.00000
138 -2.6723 2.00000
139 -2.6579 2.00000
140 -2.5994 2.00000
141 -2.4947 2.00000
142 -2.4011 2.00000
143 -2.3953 2.00000
144 -2.3775 2.00000
145 -2.3523 2.00000
146 -2.2960 2.00000
147 -2.2924 2.00000
148 -2.2768 2.00000
149 -2.2449 2.00000
150 -2.1521 2.00000
151 -2.0623 2.00000
152 -2.0415 2.00000
153 -2.0242 2.00000
154 -2.0230 2.00000
155 -2.0097 2.00000
156 -1.8925 2.00000
157 -1.8330 2.00000
158 -1.7332 2.00000
159 -1.6585 2.00000
160 -1.5017 2.00054
161 -1.0954 1.96432
162 -0.9896 1.39624
163 -0.9501 1.07541
164 -0.6562 -0.06162
165 0.2485 -0.00000
166 0.5734 -0.00000
167 0.5795 -0.00000
168 0.6415 -0.00000
169 0.6472 -0.00000
170 0.6488 -0.00000
171 0.8369 -0.00000
172 0.8623 -0.00000
173 0.9117 -0.00000
174 0.9202 -0.00000
175 0.9953 -0.00000
176 1.1257 -0.00000
177 1.1603 -0.00000
178 1.3049 -0.00000
179 1.5460 -0.00000
180 1.5559 -0.00000
181 1.6502 -0.00000
182 1.6656 -0.00000
183 2.0047 -0.00000
184 2.0164 -0.00000
185 2.0719 -0.00000
186 2.1583 -0.00000
187 2.2167 -0.00000
188 2.2438 -0.00000
189 2.3437 -0.00000
190 2.3769 -0.00000
191 2.4018 -0.00000
192 2.4222 -0.00000
193 2.4743 -0.00000
194 2.5209 -0.00000
195 2.5523 -0.00000
196 2.7456 -0.00000
197 2.7519 -0.00000
198 2.7871 -0.00000
199 2.9329 -0.00000
200 3.0377 -0.00000
201 3.0985 -0.00000
202 3.1210 -0.00000
203 3.1281 -0.00000
204 3.1587 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7478 2.00000
2 -24.2376 2.00000
3 -24.0441 2.00000
4 -23.3337 2.00000
5 -22.9126 2.00000
6 -22.0915 2.00000
7 -21.6148 2.00000
8 -21.6124 2.00000
9 -21.5808 2.00000
10 -21.5794 2.00000
11 -21.4925 2.00000
12 -21.4590 2.00000
13 -20.9227 2.00000
14 -20.9216 2.00000
15 -20.8839 2.00000
16 -20.8810 2.00000
17 -20.7101 2.00000
18 -20.6420 2.00000
19 -20.6346 2.00000
20 -20.5337 2.00000
21 -20.5058 2.00000
22 -20.1104 2.00000
23 -14.8905 2.00000
24 -11.8907 2.00000
25 -11.8860 2.00000
26 -11.2467 2.00000
27 -11.2390 2.00000
28 -11.0052 2.00000
29 -11.0010 2.00000
30 -10.8846 2.00000
31 -10.8768 2.00000
32 -10.7149 2.00000
33 -10.6824 2.00000
34 -10.5668 2.00000
35 -10.5452 2.00000
36 -10.3558 2.00000
37 -10.3510 2.00000
38 -10.3276 2.00000
39 -10.3094 2.00000
40 -9.7608 2.00000
41 -9.7373 2.00000
42 -9.6294 2.00000
43 -9.6138 2.00000
44 -9.5787 2.00000
45 -9.4586 2.00000
46 -9.4529 2.00000
47 -9.4292 2.00000
48 -9.3441 2.00000
49 -9.2903 2.00000
50 -8.7278 2.00000
51 -8.6980 2.00000
52 -8.5639 2.00000
53 -8.5211 2.00000
54 -8.5028 2.00000
55 -8.4211 2.00000
56 -8.2550 2.00000
57 -8.0900 2.00000
58 -7.7094 2.00000
59 -7.6328 2.00000
60 -7.5999 2.00000
61 -7.5852 2.00000
62 -7.5005 2.00000
63 -7.3946 2.00000
64 -7.2765 2.00000
65 -7.0396 2.00000
66 -6.9291 2.00000
67 -6.8213 2.00000
68 -6.7357 2.00000
69 -6.7147 2.00000
70 -6.6385 2.00000
71 -6.5004 2.00000
72 -6.4012 2.00000
73 -6.3067 2.00000
74 -6.1978 2.00000
75 -6.1030 2.00000
76 -6.0344 2.00000
77 -6.0117 2.00000
78 -5.9858 2.00000
79 -5.8915 2.00000
80 -5.8493 2.00000
81 -5.8256 2.00000
82 -5.7165 2.00000
83 -5.6382 2.00000
84 -5.5227 2.00000
85 -5.5200 2.00000
86 -5.4557 2.00000
87 -5.4307 2.00000
88 -5.4193 2.00000
89 -5.3802 2.00000
90 -5.2954 2.00000
91 -5.2780 2.00000
92 -5.2574 2.00000
93 -5.2027 2.00000
94 -5.1364 2.00000
95 -5.1053 2.00000
96 -5.0519 2.00000
97 -5.0273 2.00000
98 -4.9853 2.00000
99 -4.9740 2.00000
100 -4.9308 2.00000
101 -4.8993 2.00000
102 -4.8228 2.00000
103 -4.7574 2.00000
104 -4.7246 2.00000
105 -4.6448 2.00000
106 -4.6044 2.00000
107 -4.5808 2.00000
108 -4.5566 2.00000
109 -4.5358 2.00000
110 -4.4890 2.00000
111 -4.4739 2.00000
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113 -4.3579 2.00000
114 -4.3115 2.00000
115 -4.2638 2.00000
116 -4.2333 2.00000
117 -4.2028 2.00000
118 -4.1636 2.00000
119 -4.1055 2.00000
120 -4.0371 2.00000
121 -4.0203 2.00000
122 -3.9701 2.00000
123 -3.9340 2.00000
124 -3.9166 2.00000
125 -3.8477 2.00000
126 -3.8406 2.00000
127 -3.7541 2.00000
128 -3.7113 2.00000
129 -3.6757 2.00000
130 -3.5974 2.00000
131 -3.4538 2.00000
132 -3.4052 2.00000
133 -3.3761 2.00000
134 -3.3521 2.00000
135 -3.3029 2.00000
136 -3.2819 2.00000
137 -3.2431 2.00000
138 -3.1530 2.00000
139 -3.1176 2.00000
140 -3.0995 2.00000
141 -3.0531 2.00000
142 -2.9796 2.00000
143 -2.9313 2.00000
144 -2.9090 2.00000
145 -2.6157 2.00000
146 -2.5710 2.00000
147 -2.3928 2.00000
148 -2.3912 2.00000
149 -2.2768 2.00000
150 -2.2706 2.00000
151 -2.2039 2.00000
152 -2.1990 2.00000
153 -2.0995 2.00000
154 -2.0895 2.00000
155 -2.0487 2.00000
156 -2.0230 2.00000
157 -1.9739 2.00000
158 -1.9291 2.00000
159 -1.9030 2.00000
160 -1.8521 2.00000
161 -1.7920 2.00000
162 -1.7116 2.00000
163 -1.6735 2.00000
164 -0.9545 1.11201
165 0.3284 -0.00000
166 0.3395 -0.00000
167 0.7899 -0.00000
168 0.7921 -0.00000
169 1.4494 -0.00000
170 1.5019 -0.00000
171 1.5679 -0.00000
172 1.5803 -0.00000
173 1.5928 -0.00000
174 1.6110 -0.00000
175 1.7241 -0.00000
176 1.7419 -0.00000
177 1.9160 -0.00000
178 1.9413 -0.00000
179 2.1367 -0.00000
180 2.1664 -0.00000
181 2.1849 -0.00000
182 2.1985 -0.00000
183 2.3028 -0.00000
184 2.3114 -0.00000
185 2.3149 -0.00000
186 2.3415 -0.00000
187 2.3559 -0.00000
188 2.3733 -0.00000
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190 2.5514 -0.00000
191 2.5802 -0.00000
192 2.6009 -0.00000
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194 2.7869 -0.00000
195 3.2498 -0.00000
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200 3.4457 -0.00000
201 3.4833 -0.00000
202 3.4920 -0.00000
203 3.5751 -0.00000
204 3.6195 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7481 2.00000
2 -24.2380 2.00000
3 -24.0439 2.00000
4 -23.3326 2.00000
5 -22.9139 2.00000
6 -22.0920 2.00000
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10 -21.2409 2.00000
11 -21.2406 2.00000
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16 -20.7801 2.00000
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128 -3.4953 2.00000
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135 -3.1847 2.00000
136 -3.0341 2.00000
137 -3.0013 2.00000
138 -2.9547 2.00000
139 -2.8786 2.00000
140 -2.8025 2.00000
141 -2.7437 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29962.25838-35755.92511 29613.50076 116.27070 10.36010 71.09607
Hartree 34365.05146-29383.03291 33528.46567 45.55470 37.28266 54.84534
E(xc) -1328.22864 -1329.85482 -1327.60349 0.31121 -0.19563 -0.07488
Local -68585.09168 60873.48042-67365.21575 -159.24559 -58.12593 -129.16031
n-local 890.10667 907.49050 908.21333 -0.62002 -0.01407 3.48106
augment -22.46497 -20.65169 -23.92060 -0.52502 0.61433 0.59173
Kinetic 4567.09190 4544.93729 4505.04487 -3.06003 9.84076 -1.90604
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7202257 -18.9996606 -16.9585608 -1.3140456 -0.2377870 -1.1270320
in kB -5.1191803 -14.4731282 -12.9183057 -1.0009837 -0.1811359 -0.8585247
external PRESSURE = -10.8368714 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.398E+02 -.854E+02 0.310E+02 -.449E+02 0.863E+02 -.354E+02 0.507E+01 -.929E+00 0.439E+01 0.845E-04 -.174E-03 0.540E-04
-.413E+02 0.110E+03 -.310E+02 0.465E+02 -.111E+03 0.357E+02 -.528E+01 0.808E+00 -.468E+01 -.264E-05 0.120E-03 -.110E-04
-.416E+02 0.111E+03 0.312E+02 0.469E+02 -.112E+03 -.359E+02 -.529E+01 0.877E+00 0.470E+01 -.994E-06 0.218E-04 -.636E-05
0.417E+02 -.869E+02 -.273E+02 -.468E+02 0.882E+02 0.316E+02 0.512E+01 -.121E+01 -.430E+01 0.345E-04 -.182E-03 -.300E-04
0.293E+02 -.101E+03 0.242E+02 -.311E+02 0.105E+03 -.302E+02 0.210E+01 -.425E+01 0.607E+01 -.335E-04 -.332E-03 0.188E-03
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.112E+03 0.357E+02 -.530E+01 0.882E+00 -.470E+01 -.159E-06 0.242E-04 0.120E-04
-.412E+02 0.110E+03 0.302E+02 0.465E+02 -.111E+03 -.348E+02 -.528E+01 0.898E+00 0.464E+01 -.482E-05 0.117E-03 0.151E-04
-.225E+02 -.129E+03 0.309E+02 0.266E+02 0.135E+03 -.320E+02 -.415E+01 -.656E+01 0.108E+01 -.902E-04 -.341E-03 0.309E-05
0.381E+02 -.837E+02 0.294E+02 -.433E+02 0.846E+02 -.337E+02 0.520E+01 -.988E+00 0.430E+01 0.865E-04 -.184E-03 0.526E-04
-.414E+02 0.111E+03 -.308E+02 0.467E+02 -.112E+03 0.354E+02 -.530E+01 0.895E+00 -.466E+01 -.440E-05 0.114E-03 -.122E-04
-.416E+02 0.111E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.529E+01 0.876E+00 0.470E+01 -.780E-05 0.215E-04 -.539E-05
0.332E+02 -.865E+02 -.311E+02 -.381E+02 0.875E+02 0.355E+02 0.494E+01 -.108E+01 -.434E+01 0.829E-04 -.183E-03 -.566E-04
-.417E+02 0.111E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.858E+00 -.470E+01 0.133E-04 0.193E-04 0.219E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.856E+00 0.465E+01 -.133E-04 0.117E-03 0.165E-04
0.934E+01 -.515E+02 -.970E+01 -.968E+01 0.446E+02 0.981E+01 0.333E+00 0.699E+01 -.145E+00 -.225E-04 0.358E-03 0.249E-04
0.516E+02 -.584E+03 -.858E+02 -.585E+02 0.597E+03 0.868E+02 0.682E+01 -.131E+02 -.103E+01 -.113E-03 -.502E-03 -.160E-03
-.222E+03 -.812E+03 -.504E+02 0.265E+03 0.827E+03 0.398E+02 -.436E+02 -.156E+02 0.106E+02 0.105E-02 -.104E-02 0.394E-03
0.119E+03 -.841E+03 0.346E+03 -.135E+03 0.856E+03 -.385E+03 0.157E+02 -.147E+02 0.388E+02 -.409E-03 -.126E-02 -.474E-03
0.327E+02 -.800E+03 -.322E+03 -.412E+02 0.814E+03 0.367E+03 0.841E+01 -.136E+02 -.447E+02 0.414E-03 -.127E-02 0.924E-03
0.205E+03 -.730E+03 -.252E+02 -.230E+03 0.737E+03 0.335E+02 0.257E+02 -.669E+01 -.823E+01 -.103E-02 -.148E-02 -.441E-03
0.112E+02 -.810E+03 -.246E+02 -.921E+01 0.857E+03 0.237E+02 -.205E+01 -.471E+02 0.994E+00 -.396E-04 0.983E-03 0.973E-04
-.247E+03 -.755E+03 0.235E+03 0.279E+03 0.763E+03 -.247E+03 -.325E+02 -.833E+01 0.124E+02 0.308E-03 -.161E-02 -.138E-02
-----------------------------------------------------------------------------------------------
-.573E+02 0.675E+02 0.331E+02 0.000E+00 0.909E-12 0.313E-12 0.574E+02 -.675E+02 -.330E+02 0.659E-03 -.139E-01 -.435E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50942 7.79269 0.68284 0.003415 0.002870 -0.002979
6.51175 9.75625 4.81907 0.001921 -0.007592 0.013290
0.76225 7.78744 2.09222 -0.003883 0.002451 0.001473
0.76425 9.71262 3.45321 -0.005703 -0.002923 -0.012335
6.59117 13.71876 4.75753 0.005278 -0.042045 -0.069718
0.81836 13.63640 3.31957 -0.011199 -0.032480 -0.017809
6.52611 11.61564 0.70856 -0.015440 0.020569 -0.016606
6.47969 5.81688 4.79245 0.000657 0.007445 0.000714
0.77336 11.61807 2.10497 0.002953 0.012651 -0.006788
0.73162 5.79889 3.40130 -0.002756 0.016289 -0.002959
2.71142 16.77101 5.59856 0.064932 -0.081111 0.084343
6.51119 7.79978 6.12335 -0.002382 -0.002802 -0.010775
6.51751 9.72902 10.16932 -0.006766 -0.005804 0.007837
0.76543 7.83126 7.52077 -0.004086 -0.003635 0.004979
0.76934 9.82064 8.79932 0.010276 -0.012722 0.004708
6.51968 13.61622 10.30432 0.005236 0.014893 -0.010769
0.78750 13.75344 8.92451 -0.007632 -0.155488 0.026084
6.51986 11.75310 6.08880 -0.001726 0.002674 0.010547
6.48050 5.79944 10.21585 0.000737 0.015574 0.004789
0.76893 11.82342 7.50272 0.006123 -0.012188 -0.004332
0.73475 5.82998 8.82997 -0.002722 0.005778 0.006253
2.67642 7.78826 0.68169 0.005719 0.008724 0.000169
2.67960 9.77953 4.81893 0.006121 0.010440 0.014681
4.59147 7.79653 2.09216 0.008340 -0.000548 -0.007665
4.59669 9.72253 3.45352 0.016365 -0.007460 -0.014245
2.74438 13.73622 4.71710 -0.009169 -0.077119 -0.046020
4.67340 13.66167 3.33548 0.010709 -0.029364 0.026780
2.69922 11.60278 0.73752 0.023076 -0.006345 -0.012255
2.64720 5.82304 4.79048 0.002792 -0.000593 -0.002050
4.62517 11.63359 2.11142 0.012366 0.040324 0.038624
4.56351 5.80649 3.40160 0.007359 0.011596 -0.002520
2.67607 7.81210 6.11523 0.006430 -0.003740 -0.004069
2.68138 9.72888 10.17812 0.013731 -0.004800 0.007405
4.59043 7.81204 7.51616 0.009949 0.001295 0.011191
4.59668 9.78912 8.80528 0.003259 0.002961 -0.002610
2.69490 13.58904 10.33741 0.011569 -0.004186 0.012104
4.58754 13.70037 8.90594 0.010162 -0.003138 0.007927
2.68453 11.78618 6.08692 0.010157 -0.038658 0.000627
2.64961 5.79652 10.21671 0.003163 0.008039 0.003533
4.59952 11.77494 7.49896 0.004085 0.018608 0.016645
4.56388 5.81631 8.82795 0.005730 0.008992 0.003309
4.50021 16.76361 8.10408 -0.111602 -0.014599 -0.002518
2.78314 15.07677 5.60733 -0.032463 -0.034938 0.032739
0.85374 14.93503 2.26550 0.002403 0.004225 0.005721
2.56403 4.52260 5.86125 0.000879 -0.004867 0.011995
0.64698 4.48972 2.34111 0.005530 -0.002652 -0.004898
2.79204 14.91124 0.51907 -0.001707 0.003308 0.015970
0.98313 15.27076 8.41062 -0.063213 0.202846 -0.152723
2.56291 4.49232 0.44517 0.003569 -0.010267 0.004090
0.64864 4.54643 7.73930 0.002300 -0.001249 -0.008466
6.67102 14.97427 5.80608 0.107211 0.157381 0.040611
4.72370 14.96149 2.28452 0.004577 0.023406 -0.001760
6.39425 4.51543 5.86223 0.004875 -0.004967 0.006531
4.48032 4.49846 2.33943 0.003518 0.001117 -0.005281
6.59630 14.93909 0.48855 0.010071 0.014143 -0.000858
4.54968 15.10688 8.08916 -0.005144 0.015168 -0.048308
6.39583 4.49303 0.44228 0.006709 0.000523 0.002294
4.48048 4.52762 7.74332 0.006381 -0.000693 -0.006769
0.08380 15.03510 1.61672 -0.009436 0.006494 -0.010175
7.15411 4.43331 6.51515 -0.002229 -0.001128 -0.004195
1.40494 4.39861 1.68857 -0.001388 0.001089 0.005483
2.01618 15.05123 1.15265 -0.009083 0.011029 0.018304
0.69937 15.79027 7.61648 0.220812 -0.036112 0.000998
7.15377 4.40115 1.09465 -0.003079 -0.000289 -0.006518
1.41113 4.45098 7.09095 -0.001648 0.008676 0.003434
7.20609 15.78997 5.64048 -0.084974 -0.093336 0.056491
3.94040 15.06894 1.65387 -0.005022 0.001399 -0.027115
3.32506 4.42845 6.51047 -0.000478 0.010463 -0.000450
5.23859 4.40735 1.68720 -0.004096 -0.001038 0.006141
5.83193 15.06270 1.14403 0.015048 -0.002645 0.004188
3.32178 4.40366 1.09703 -0.004119 -0.003315 -0.004560
5.24141 4.43838 7.09222 -0.001170 -0.002023 0.004744
3.29598 19.10784 7.16853 -0.002289 0.177837 -0.036282
3.33111 17.43528 7.08681 -0.117763 0.132418 -0.067244
5.98368 17.23547 7.76175 0.073987 0.045913 -0.020690
2.11502 17.26766 4.17526 -0.091554 0.135110 -0.058826
4.23208 17.17136 9.62399 -0.029631 0.025254 0.102909
1.08092 16.76359 6.21287 -0.046004 -0.048823 0.112028
3.33823 20.08579 7.15099 -0.029430 -0.145187 0.046962
4.29246 17.05760 5.03730 -0.009495 -0.247104 -0.075507
-----------------------------------------------------------------------------------
total drift: 0.040242 0.017710 0.090023
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.8202623502 eV
energy without entropy= -445.7403175452 energy(sigma->0) = -445.79361408
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.929 0.061 1.714
3 0.724 0.924 0.057 1.706
4 0.723 0.934 0.063 1.720
5 0.707 0.918 0.170 1.795
6 0.714 0.915 0.154 1.782
7 0.727 0.938 0.059 1.724
8 0.707 0.914 0.148 1.769
9 0.727 0.938 0.059 1.724
10 0.706 0.916 0.149 1.771
11 0.593 0.891 0.462 1.946
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.922 0.057 1.704
15 0.724 0.919 0.060 1.703
16 0.716 0.912 0.153 1.781
17 0.707 0.916 0.184 1.807
18 0.726 0.920 0.055 1.701
19 0.706 0.916 0.149 1.771
20 0.727 0.911 0.054 1.692
21 0.706 0.914 0.149 1.769
22 0.724 0.924 0.057 1.706
23 0.723 0.926 0.061 1.710
24 0.724 0.923 0.057 1.704
25 0.723 0.934 0.063 1.719
26 0.705 0.923 0.187 1.816
27 0.715 0.909 0.153 1.777
28 0.727 0.942 0.060 1.728
29 0.707 0.914 0.148 1.769
30 0.727 0.935 0.059 1.721
31 0.706 0.915 0.149 1.770
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.924 0.057 1.706
35 0.723 0.923 0.060 1.707
36 0.716 0.917 0.154 1.787
37 0.706 0.911 0.176 1.793
38 0.727 0.917 0.055 1.698
39 0.706 0.917 0.149 1.773
40 0.726 0.916 0.055 1.696
41 0.706 0.914 0.149 1.769
42 0.630 0.954 0.484 2.068
43 1.241 2.962 0.005 4.208
44 1.247 2.938 0.009 4.194
45 1.247 2.933 0.009 4.189
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.241 2.956 0.009 4.206
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.943 0.010 4.197
52 1.247 2.939 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.937 0.009 4.193
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 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.138 0.006 0.000 0.144
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
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 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.132 0.007 0.000 0.139
74 1.014 2.057 0.006 3.077
75 1.474 3.750 0.006 5.230
76 1.473 3.752 0.005 5.231
77 1.474 3.751 0.006 5.230
78 1.470 3.744 0.003 5.217
79 1.471 3.742 0.007 5.219
80 1.478 3.718 0.004 5.200
--------------------------------------------------
tot 61.80 110.36 5.05 177.21
total amount of memory used by VASP MPI-rank0 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. 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): 792.225
User time (sec): 790.357
System time (sec): 1.868
Elapsed time (sec): 792.286
Maximum memory used (kb): 1587720.
Average memory used (kb): N/A
Minor page faults: 183246
Major page faults: 0
Voluntary context switches: 8543