iterations/neb0_image04_iter54_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 20:17:23
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 4 2.36 25 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 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.850 0.459 0.064- 13 2.34 16 2.36 9 2.37 30 2.37
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 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.337 0.658 0.522- 76 1.59 78 1.62 43 1.65 74 1.69
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39
15 0.099 0.386 0.812- 33 2.36 14 2.36 13 2.36 20 2.38
16 0.850 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.37
17 0.101 0.542 0.824- 48 1.65 16 2.35 36 2.35 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.354 0.540 0.434- 43 1.64 6 2.36 27 2.37 38 2.38
27 0.606 0.538 0.308- 52 1.68 30 2.36 26 2.37 5 2.37
28 0.350 0.458 0.066- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37
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 34 2.37 14 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 0.598 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37
36 0.349 0.537 0.952- 47 1.68 28 2.34 37 2.35 17 2.35
37 0.597 0.540 0.824- 56 1.65 36 2.35 16 2.37 40 2.38
38 0.349 0.464 0.563- 23 2.37 40 2.38 26 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.599 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39
42 0.603 0.660 0.740- 77 1.60 75 1.60 56 1.65 74 1.70
43 0.353 0.593 0.521- 26 1.64 11 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.127 0.599 0.752- 63 0.98 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 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.595 0.595 0.743- 37 1.65 42 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.029 0.623 0.735- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.622 0.519- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 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 0.435 0.747 0.655- 79 0.97
74 0.468 0.685 0.630- 11 1.69 42 1.70
75 0.805 0.675 0.720- 42 1.60
76 0.361 0.679 0.386- 11 1.59
77 0.558 0.680 0.876- 42 1.60
78 0.132 0.668 0.548- 11 1.62
79 0.415 0.783 0.677- 73 0.97
80 0.592 0.745 0.514-
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)
0.848370850 0.307071270 0.063013120
0.848775830 0.385186590 0.444819290
0.098347280 0.307008390 0.193073590
0.098600640 0.383207640 0.317939620
0.855960390 0.541121700 0.436709640
0.103305060 0.537439190 0.307221230
0.849906120 0.458816710 0.064370800
0.845081530 0.229287440 0.442212300
0.099489690 0.458482530 0.193047520
0.094928840 0.228538200 0.313907850
0.337360600 0.658094030 0.522426600
0.848783260 0.307660260 0.564502790
0.849163250 0.383664510 0.938997290
0.098890380 0.308203450 0.693827510
0.099464480 0.386452660 0.812185230
0.850361880 0.537774170 0.948664890
0.101423320 0.541551250 0.823873520
0.850077430 0.464033020 0.562801160
0.845022640 0.228457240 0.942715370
0.099215140 0.465336150 0.693373890
0.095131830 0.229351740 0.814806920
0.348291550 0.307030710 0.062998410
0.348673670 0.385446210 0.444782050
0.598274860 0.307026590 0.193012740
0.598847260 0.383258010 0.317895930
0.354000760 0.539932850 0.433971400
0.606297960 0.538240710 0.308272800
0.350250120 0.458160790 0.066365950
0.345045370 0.229153820 0.442058400
0.601074210 0.458852070 0.193783450
0.595087920 0.228602780 0.313950710
0.348576980 0.307715510 0.564094540
0.349253430 0.383593880 0.939367000
0.598495900 0.307927910 0.693563740
0.598973590 0.385904640 0.812186400
0.349317990 0.536665580 0.951737690
0.597155660 0.539892900 0.823713590
0.348926970 0.464001570 0.563066420
0.345043440 0.228427320 0.942794240
0.599333870 0.464359880 0.692429980
0.595012630 0.229232740 0.814733530
0.603060810 0.660071360 0.739546590
0.352924180 0.593164210 0.520622410
0.111317390 0.589643110 0.211688300
0.334029620 0.177922990 0.541190620
0.083701770 0.176889160 0.215949920
0.362563020 0.588714520 0.047148570
0.126564960 0.598763630 0.752284320
0.333837690 0.176917390 0.041104810
0.084043980 0.178537430 0.714517750
0.854238540 0.593706110 0.526651600
0.614335640 0.589831740 0.211307980
0.833852940 0.178107420 0.541460300
0.584001530 0.176997150 0.215896000
0.861584080 0.589672750 0.044878690
0.595176800 0.595039620 0.743394770
0.833919710 0.176950720 0.041037810
0.583954840 0.178333730 0.714714360
0.011561630 0.593445120 0.151392400
0.933135540 0.174682770 0.601550370
0.182721280 0.173261760 0.155865120
0.262319500 0.593861940 0.106322160
0.029012040 0.622534470 0.735492380
0.932918260 0.173358920 0.101171650
0.183444660 0.174907200 0.654583630
0.939799070 0.622419120 0.519087260
0.513051780 0.594002840 0.152301740
0.433217420 0.174401400 0.601302290
0.682963900 0.173405400 0.155749180
0.761732880 0.594217220 0.105031460
0.432848310 0.173340700 0.101213360
0.683291560 0.174817350 0.654683600
0.435477560 0.746643680 0.655112620
0.468052770 0.685257180 0.630222070
0.804595360 0.674601900 0.720401470
0.361260220 0.679205650 0.385640250
0.557571240 0.680062650 0.875519740
0.132469820 0.668459610 0.548266810
0.415434720 0.783437360 0.677085840
0.592461010 0.744682430 0.513592060
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)
0.84837085 0.30707127 0.06301312
0.84877583 0.38518659 0.44481929
0.09834728 0.30700839 0.19307359
0.09860064 0.38320764 0.31793962
0.85596039 0.54112170 0.43670964
0.10330506 0.53743919 0.30722123
0.84990612 0.45881671 0.06437080
0.84508153 0.22928744 0.44221230
0.09948969 0.45848253 0.19304752
0.09492884 0.22853820 0.31390785
0.33736060 0.65809403 0.52242660
0.84878326 0.30766026 0.56450279
0.84916325 0.38366451 0.93899729
0.09889038 0.30820345 0.69382751
0.09946448 0.38645266 0.81218523
0.85036188 0.53777417 0.94866489
0.10142332 0.54155125 0.82387352
0.85007743 0.46403302 0.56280116
0.84502264 0.22845724 0.94271537
0.09921514 0.46533615 0.69337389
0.09513183 0.22935174 0.81480692
0.34829155 0.30703071 0.06299841
0.34867367 0.38544621 0.44478205
0.59827486 0.30702659 0.19301274
0.59884726 0.38325801 0.31789593
0.35400076 0.53993285 0.43397140
0.60629796 0.53824071 0.30827280
0.35025012 0.45816079 0.06636595
0.34504537 0.22915382 0.44205840
0.60107421 0.45885207 0.19378345
0.59508792 0.22860278 0.31395071
0.34857698 0.30771551 0.56409454
0.34925343 0.38359388 0.93936700
0.59849590 0.30792791 0.69356374
0.59897359 0.38590464 0.81218640
0.34931799 0.53666558 0.95173769
0.59715566 0.53989290 0.82371359
0.34892697 0.46400157 0.56306642
0.34504344 0.22842732 0.94279424
0.59933387 0.46435988 0.69242998
0.59501263 0.22923274 0.81473353
0.60306081 0.66007136 0.73954659
0.35292418 0.59316421 0.52062241
0.11131739 0.58964311 0.21168830
0.33402962 0.17792299 0.54119062
0.08370177 0.17688916 0.21594992
0.36256302 0.58871452 0.04714857
0.12656496 0.59876363 0.75228432
0.33383769 0.17691739 0.04110481
0.08404398 0.17853743 0.71451775
0.85423854 0.59370611 0.52665160
0.61433564 0.58983174 0.21130798
0.83385294 0.17810742 0.54146030
0.58400153 0.17699715 0.21589600
0.86158408 0.58967275 0.04487869
0.59517680 0.59503962 0.74339477
0.83391971 0.17695072 0.04103781
0.58395484 0.17833373 0.71471436
0.01156163 0.59344512 0.15139240
0.93313554 0.17468277 0.60155037
0.18272128 0.17326176 0.15586512
0.26231950 0.59386194 0.10632216
0.02901204 0.62253447 0.73549238
0.93291826 0.17335892 0.10117165
0.18344466 0.17490720 0.65458363
0.93979907 0.62241912 0.51908726
0.51305178 0.59400284 0.15230174
0.43321742 0.17440140 0.60130229
0.68296390 0.17340540 0.15574918
0.76173288 0.59421722 0.10503146
0.43284831 0.17334070 0.10121336
0.68329156 0.17481735 0.65468360
0.43547756 0.74664368 0.65511262
0.46805277 0.68525718 0.63022207
0.80459536 0.67460190 0.72040147
0.36126022 0.67920565 0.38564025
0.55757124 0.68006265 0.87551974
0.13246982 0.66845961 0.54826681
0.41543472 0.78343736 0.67708584
0.59246101 0.74468243 0.51359206
position of ions in cartesian coordinates (Angst):
6.50115066 7.77694840 0.68288956
6.50425406 9.75531262 4.82062230
0.75364504 7.77535589 2.09238869
0.75558656 9.70519333 3.44559433
6.55931006 13.70455640 4.73273591
0.79163701 13.61129241 3.32943635
6.51291559 11.62008376 0.69760310
6.47594427 5.80697956 4.79236967
0.76239944 11.61162025 2.09210617
0.72744919 5.78800416 3.40190099
2.58522801 16.66702102 5.66167290
6.50431100 7.79186528 6.11766351
6.50722290 9.71676411 10.17615777
0.75780687 7.80562222 7.51918912
0.76220626 9.78737736 8.80186251
6.51640812 13.61977618 10.28092807
0.77721704 13.71543527 8.92853154
6.51422835 11.75219307 6.09922250
6.47549299 5.78595375 10.21645157
0.76029554 11.78519640 7.51427312
0.72900473 5.80860804 8.83027444
2.66899298 7.77592117 0.68273015
2.67192120 9.76188780 4.82021872
4.58464008 7.77581682 2.09172925
4.58902644 9.70646901 3.44512085
2.71274322 13.67444735 4.70306089
4.64612190 13.63159187 3.34083248
2.68400169 11.60347180 0.71922506
2.64411717 5.80359548 4.79070182
4.60609178 11.62097930 2.10008163
4.56021824 5.78963973 3.40236547
2.67118026 7.79326455 6.11323919
2.67636396 9.71497532 10.18016441
4.58633393 7.79864383 7.51633058
4.58999452 9.77349809 8.80187519
2.67685869 13.59169981 10.31422880
4.57606354 13.67343556 8.92679834
2.67386226 11.75139656 6.10209719
2.64410239 5.78519599 10.21730631
4.59275538 11.76047119 7.50404373
4.55964128 5.80559422 8.82947910
4.62131529 16.71709928 8.01465868
2.70449328 15.02259542 5.64212042
0.85303629 14.93341933 2.29412115
2.55970238 4.50611323 5.86502346
0.64141503 4.47993024 2.34030543
2.77835668 14.90990168 0.51096131
0.96987994 15.16440745 8.15270077
2.55823160 4.48064520 0.44546351
0.64403742 4.52167466 7.74341463
6.54611536 15.03631968 5.70746032
4.70771544 14.93819661 2.28999952
6.38989846 4.51078414 5.86794605
4.47526212 4.48266522 2.33972108
6.60240496 14.93417000 0.48636203
4.56089934 15.07009242 8.05636241
6.39041013 4.48148932 0.44473742
4.47490433 4.51651571 7.74554535
0.08859793 15.02970980 1.64067880
7.15071096 4.42405077 6.51915776
1.40021144 4.38806199 1.68915083
2.01018056 15.04026626 1.15224089
0.22232216 15.76643249 7.97072215
7.14904592 4.39052268 1.09642348
1.40575477 4.42973473 7.09389299
7.20177425 15.76351112 5.62548360
3.93156710 15.04383473 1.65053355
3.31978841 4.41692474 6.51646926
5.23362066 4.39169984 1.68789436
5.83723523 15.04926416 1.13825324
3.31695988 4.39006124 1.09687550
5.23613155 4.42745917 7.09497639
3.33710809 18.90964717 7.09962579
3.58673518 17.35496039 6.82988043
6.16569470 17.08510264 7.80717803
2.76837319 17.20169813 4.17928366
4.27272417 17.22340269 9.48823506
1.01512948 16.92954177 5.94170997
3.18351780 19.84149127 7.33775529
4.54008797 18.85997616 5.56593069
--------------------------------------------------------------------------------------------------------
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 2352
Maximum index for augmentation-charges 4215 (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) : 0.2089471E+04 (-0.1161106E+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 = 22723.04859959
-Hartree energ DENC = -36902.94492814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.61414335
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00501864
eigenvalues EBANDS = -540.33952905
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2089.47065727 eV
energy without entropy = 2089.46563863 energy(sigma->0) = 2089.46898439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2230861E+04 (-0.2142919E+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 = 22723.04859959
-Hartree energ DENC = -36902.94492814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.61414335
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00698040
eigenvalues EBANDS = -2771.18875301
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.39056573 eV
energy without entropy = -141.38358533 energy(sigma->0) = -141.38823893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3242670E+03 (-0.3206948E+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 = 22723.04859959
-Hartree energ DENC = -36902.94492814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.61414335
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03212438
eigenvalues EBANDS = -3095.43059879
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.65755548 eV
energy without entropy = -465.62543111 energy(sigma->0) = -465.64684736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1246787E+02 (-0.1241726E+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 = 22723.04859959
-Hartree energ DENC = -36902.94492814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.61414335
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03095557
eigenvalues EBANDS = -3107.89964246
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.12543034 eV
energy without entropy = -478.09447478 energy(sigma->0) = -478.11511182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.4699277E+00 (-0.4696678E+00)
number of electron 325.9999777 magnetization
augmentation part 12.2523395 magnetization
Broyden mixing:
rms(total) = 0.42991E+01 rms(broyden)= 0.42959E+01
rms(prec ) = 0.44961E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22723.04859959
-Hartree energ DENC = -36902.94492814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.61414335
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03103714
eigenvalues EBANDS = -3108.36948860
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.59535806 eV
energy without entropy = -478.56432092 energy(sigma->0) = -478.58501234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3050300E+02 (-0.1470813E+02)
number of electron 325.9999845 magnetization
augmentation part 8.4271794 magnetization
Broyden mixing:
rms(total) = 0.38240E+01 rms(broyden)= 0.38218E+01
rms(prec ) = 0.41206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5868
0.5868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22723.04859959
-Hartree energ DENC = -37301.15677747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.28675799
PAW double counting = 19932.68127022 -19263.91827667
entropy T*S EENTRO = -0.00661652
eigenvalues EBANDS = -2699.90918906
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.09235772 eV
energy without entropy = -448.08574120 energy(sigma->0) = -448.09015221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.6078851E+01 (-0.2574636E+02)
number of electron 325.9999801 magnetization
augmentation part 9.4282679 magnetization
Broyden mixing:
rms(total) = 0.20724E+01 rms(broyden)= 0.20697E+01
rms(prec ) = 0.21917E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7798
1.1588 0.4009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22723.04859959
-Hartree energ DENC = -37330.38181023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.14005668
PAW double counting = 23965.32744622 -23295.29020196
entropy T*S EENTRO = -0.02686520
eigenvalues EBANDS = -2677.87030756
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.17120825 eV
energy without entropy = -454.14434305 energy(sigma->0) = -454.16225318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.6004036E+01 (-0.8922307E+00)
number of electron 325.9999803 magnetization
augmentation part 9.5113724 magnetization
Broyden mixing:
rms(total) = 0.12950E+01 rms(broyden)= 0.12947E+01
rms(prec ) = 0.14067E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1625
0.4552 0.9577 2.0745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22723.04859959
-Hartree energ DENC = -37374.05175109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.46007295
PAW double counting = 29232.40134856 -28562.91402168
entropy T*S EENTRO = 0.01906222
eigenvalues EBANDS = -2632.01235681
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.16717205 eV
energy without entropy = -448.18623428 energy(sigma->0) = -448.17352613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1576438E+01 (-0.2617623E+01)
number of electron 325.9999817 magnetization
augmentation part 8.9691435 magnetization
Broyden mixing:
rms(total) = 0.96276E+00 rms(broyden)= 0.95783E+00
rms(prec ) = 0.10327E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9441
2.0646 0.9905 0.4331 0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22723.04859959
-Hartree energ DENC = -37401.32218699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.51520483
PAW double counting = 35093.03754212 -34424.62805366
entropy T*S EENTRO = 0.01490244
eigenvalues EBANDS = -2608.13861705
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.59073451 eV
energy without entropy = -446.60563695 energy(sigma->0) = -446.59570199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.8054333E+00 (-0.4622324E+00)
number of electron 325.9999821 magnetization
augmentation part 8.8994913 magnetization
Broyden mixing:
rms(total) = 0.10298E+01 rms(broyden)= 0.10290E+01
rms(prec ) = 0.10930E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8495
1.9977 0.9833 0.4447 0.4110 0.4110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22723.04859959
-Hartree energ DENC = -37402.95349706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.65796787
PAW double counting = 35291.74851696 -34623.18489101
entropy T*S EENTRO = 0.01879446
eigenvalues EBANDS = -2606.00266621
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78530121 eV
energy without entropy = -445.80409567 energy(sigma->0) = -445.79156603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.7639667E+00 (-0.8501153E-01)
number of electron 325.9999816 magnetization
augmentation part 9.0139093 magnetization
Broyden mixing:
rms(total) = 0.71494E+00 rms(broyden)= 0.71461E+00
rms(prec ) = 0.77598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8854
1.8336 0.9499 0.8627 0.8627 0.4638 0.3395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22723.04859959
-Hartree energ DENC = -37401.77975964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.30509991
PAW double counting = 34871.68648040 -34202.83538436
entropy T*S EENTRO = 0.01779382
eigenvalues EBANDS = -2606.34603846
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.02133455 eV
energy without entropy = -445.03912837 energy(sigma->0) = -445.02726582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.9010348E-01 (-0.8162566E+00)
number of electron 325.9999807 magnetization
augmentation part 9.4710051 magnetization
Broyden mixing:
rms(total) = 0.72539E+00 rms(broyden)= 0.71934E+00
rms(prec ) = 0.83594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9070
2.1672 0.7814 0.7814 0.9333 0.9333 0.4491 0.3033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22723.04859959
-Hartree energ DENC = -37401.40167979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.83677330
PAW double counting = 34077.72568443 -33408.44610423
entropy T*S EENTRO = -0.01453573
eigenvalues EBANDS = -2606.56184284
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.93123107 eV
energy without entropy = -444.91669535 energy(sigma->0) = -444.92638583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.2462785E+00 (-0.9629537E-01)
number of electron 325.9999820 magnetization
augmentation part 8.9889020 magnetization
Broyden mixing:
rms(total) = 0.69068E+00 rms(broyden)= 0.68397E+00
rms(prec ) = 0.73765E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8750
2.2479 1.0247 1.0247 0.7425 0.7425 0.5106 0.3908 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22723.04859959
-Hartree energ DENC = -37404.89960242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12052366
PAW double counting = 35029.93552966 -34360.76355941
entropy T*S EENTRO = 0.05297080
eigenvalues EBANDS = -2604.06128862
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.68495254 eV
energy without entropy = -444.73792334 energy(sigma->0) = -444.70260947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.4227707E+00 (-0.1065936E+00)
number of electron 325.9999815 magnetization
augmentation part 9.0953802 magnetization
Broyden mixing:
rms(total) = 0.18709E+00 rms(broyden)= 0.18443E+00
rms(prec ) = 0.19919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8615
2.1245 1.1485 1.0750 1.0750 0.5856 0.5856 0.4466 0.4027 0.3098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22723.04859959
-Hartree energ DENC = -37405.05515768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20126398
PAW double counting = 34831.64473734 -34162.28621841
entropy T*S EENTRO = -0.04063062
eigenvalues EBANDS = -2603.65665020
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26218180 eV
energy without entropy = -444.22155118 energy(sigma->0) = -444.24863826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.6381573E-01 (-0.5932441E-01)
number of electron 325.9999812 magnetization
augmentation part 9.2966199 magnetization
Broyden mixing:
rms(total) = 0.26150E+00 rms(broyden)= 0.25981E+00
rms(prec ) = 0.30160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9307
2.2356 2.2356 0.7872 0.7872 0.8550 0.8550 0.5352 0.3434 0.3434 0.3293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22723.04859959
-Hartree energ DENC = -37403.02305808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98360016
PAW double counting = 34687.53195171 -34018.05676968
entropy T*S EENTRO = -0.04328398
eigenvalues EBANDS = -2605.64891145
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32599752 eV
energy without entropy = -444.28271354 energy(sigma->0) = -444.31156953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.9906543E-01 (-0.2218395E-01)
number of electron 325.9999807 magnetization
augmentation part 9.3709821 magnetization
Broyden mixing:
rms(total) = 0.57885E+00 rms(broyden)= 0.57747E+00
rms(prec ) = 0.64157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9284
2.3385 2.3385 0.9392 0.9392 1.0113 0.7245 0.4619 0.4437 0.4437 0.3215
0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22723.04859959
-Hartree energ DENC = -37398.67766803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99118549
PAW double counting = 34518.94824782 -33849.37808722
entropy T*S EENTRO = -0.05034676
eigenvalues EBANDS = -2610.18886805
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42506296 eV
energy without entropy = -444.37471620 energy(sigma->0) = -444.40828070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1716043E+00 (-0.3339318E-01)
number of electron 325.9999812 magnetization
augmentation part 9.2348905 magnetization
Broyden mixing:
rms(total) = 0.16615E+00 rms(broyden)= 0.16339E+00
rms(prec ) = 0.17902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9594
2.3115 2.0214 2.0214 0.8601 0.8601 0.8439 0.6716 0.4451 0.4451 0.4488
0.3198 0.2643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22723.04859959
-Hartree energ DENC = -37397.66101788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10606679
PAW double counting = 34599.94044386 -33930.39005972
entropy T*S EENTRO = -0.05977912
eigenvalues EBANDS = -2611.11958637
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25345865 eV
energy without entropy = -444.19367953 energy(sigma->0) = -444.23353227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.6109674E-01 (-0.2306837E-01)
number of electron 325.9999816 magnetization
augmentation part 9.1490308 magnetization
Broyden mixing:
rms(total) = 0.19224E+00 rms(broyden)= 0.18865E+00
rms(prec ) = 0.20481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9598
2.5337 1.8069 1.8069 0.9384 0.9384 0.9545 0.9545 0.4682 0.4682 0.5709
0.4415 0.3221 0.2730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22723.04859959
-Hartree energ DENC = -37399.23201761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25349311
PAW double counting = 34838.88826890 -34169.43129772
entropy T*S EENTRO = -0.00102316
eigenvalues EBANDS = -2609.72245268
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31455538 eV
energy without entropy = -444.31353222 energy(sigma->0) = -444.31421433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1667138E-01 (-0.3000895E-02)
number of electron 325.9999814 magnetization
augmentation part 9.1530685 magnetization
Broyden mixing:
rms(total) = 0.64875E-01 rms(broyden)= 0.63763E-01
rms(prec ) = 0.72871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9850
2.5444 2.1594 2.1594 0.9380 0.9380 0.9208 0.9208 0.6680 0.4720 0.4720
0.5553 0.4429 0.3232 0.2752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22723.04859959
-Hartree energ DENC = -37399.39220507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30235310
PAW double counting = 34821.89517965 -34152.41613292
entropy T*S EENTRO = -0.04292860
eigenvalues EBANDS = -2609.57462397
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29788401 eV
energy without entropy = -444.25495541 energy(sigma->0) = -444.28357448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.7894922E-02 (-0.1496133E-02)
number of electron 325.9999814 magnetization
augmentation part 9.1724808 magnetization
Broyden mixing:
rms(total) = 0.36675E-01 rms(broyden)= 0.36521E-01
rms(prec ) = 0.40783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9571
2.5636 2.1267 2.1267 0.9430 0.9430 0.9400 0.7004 0.7004 0.7624 0.4626
0.4626 0.5875 0.4394 0.3225 0.2752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22723.04859959
-Hartree energ DENC = -37399.57728541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29991885
PAW double counting = 34836.68178376 -34167.20151461
entropy T*S EENTRO = -0.03584142
eigenvalues EBANDS = -2609.40331390
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30577893 eV
energy without entropy = -444.26993751 energy(sigma->0) = -444.29383179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1540926E-02 (-0.1860804E-03)
number of electron 325.9999814 magnetization
augmentation part 9.1663707 magnetization
Broyden mixing:
rms(total) = 0.44118E-01 rms(broyden)= 0.44110E-01
rms(prec ) = 0.50028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9707
2.5544 2.1911 2.1911 1.0544 1.0544 0.8496 0.8496 0.8604 0.8604 0.4692
0.4692 0.5432 0.5432 0.4434 0.2753 0.3228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22723.04859959
-Hartree energ DENC = -37398.87736488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29387358
PAW double counting = 34822.51018896 -34153.02572719
entropy T*S EENTRO = -0.03653407
eigenvalues EBANDS = -2610.10223004
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30731986 eV
energy without entropy = -444.27078578 energy(sigma->0) = -444.29514183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1589207E-02 (-0.2290652E-03)
number of electron 325.9999814 magnetization
augmentation part 9.1698646 magnetization
Broyden mixing:
rms(total) = 0.45338E-01 rms(broyden)= 0.45332E-01
rms(prec ) = 0.50474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0100
2.6762 2.4040 2.4040 1.1614 1.1614 0.9194 0.9194 0.8388 0.8388 0.7034
0.4705 0.4705 0.5819 0.5819 0.4403 0.3227 0.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22723.04859959
-Hartree energ DENC = -37398.41213904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28872927
PAW double counting = 34814.23455302 -34144.75185513
entropy T*S EENTRO = -0.03540513
eigenvalues EBANDS = -2610.56326584
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30890906 eV
energy without entropy = -444.27350394 energy(sigma->0) = -444.29710735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1768093E-02 (-0.1366829E-03)
number of electron 325.9999814 magnetization
augmentation part 9.1751542 magnetization
Broyden mixing:
rms(total) = 0.23807E-01 rms(broyden)= 0.23656E-01
rms(prec ) = 0.26422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0344
2.9728 2.1942 2.1942 1.7167 0.9534 0.9534 1.0009 1.0009 0.9567 0.7989
0.7989 0.4691 0.4691 0.5506 0.5506 0.4411 0.3228 0.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22723.04859959
-Hartree energ DENC = -37397.95750208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29357601
PAW double counting = 34804.64509508 -34135.15677526
entropy T*S EENTRO = -0.04170598
eigenvalues EBANDS = -2611.02383871
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31067716 eV
energy without entropy = -444.26897117 energy(sigma->0) = -444.29677516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2347215E-02 (-0.3933432E-03)
number of electron 325.9999813 magnetization
augmentation part 9.1913550 magnetization
Broyden mixing:
rms(total) = 0.22926E-01 rms(broyden)= 0.22588E-01
rms(prec ) = 0.25259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0379
3.0534 2.1033 2.1033 1.7937 0.9432 0.9432 1.0483 1.0483 1.0988 0.9008
0.9008 0.4692 0.4692 0.6709 0.5671 0.5671 0.4411 0.3228 0.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22723.04859959
-Hartree energ DENC = -37397.64304580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28217945
PAW double counting = 34787.04984977 -34117.55230524
entropy T*S EENTRO = -0.04775931
eigenvalues EBANDS = -2611.33241703
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31302437 eV
energy without entropy = -444.26526506 energy(sigma->0) = -444.29710460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.7331970E-03 (-0.1011887E-03)
number of electron 325.9999814 magnetization
augmentation part 9.1862150 magnetization
Broyden mixing:
rms(total) = 0.37639E-02 rms(broyden)= 0.35626E-02
rms(prec ) = 0.42720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1061
3.9792 2.5673 2.0179 1.5295 1.5295 1.0935 1.0935 0.9362 0.9362 0.8520
0.8520 0.9069 0.7402 0.4691 0.4691 0.5549 0.5549 0.4411 0.3228 0.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22723.04859959
-Hartree energ DENC = -37397.25478083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28247908
PAW double counting = 34791.05484933 -34121.55893272
entropy T*S EENTRO = -0.04414606
eigenvalues EBANDS = -2611.72370015
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31375757 eV
energy without entropy = -444.26961151 energy(sigma->0) = -444.29904221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1001990E-02 (-0.2199192E-04)
number of electron 325.9999814 magnetization
augmentation part 9.1888900 magnetization
Broyden mixing:
rms(total) = 0.81862E-02 rms(broyden)= 0.81597E-02
rms(prec ) = 0.93769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1116
4.0643 2.4739 1.6952 1.6952 1.4439 1.4439 1.2791 0.9412 0.9412 1.0612
0.8967 0.8967 0.7146 0.7146 0.4691 0.4691 0.5519 0.5519 0.4411 0.3228
0.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22723.04859959
-Hartree energ DENC = -37397.10544957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28435093
PAW double counting = 34796.05332639 -34126.55971017
entropy T*S EENTRO = -0.04346283
eigenvalues EBANDS = -2611.87428811
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31475956 eV
energy without entropy = -444.27129673 energy(sigma->0) = -444.30027195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.3322349E-03 (-0.1660215E-04)
number of electron 325.9999814 magnetization
augmentation part 9.1852066 magnetization
Broyden mixing:
rms(total) = 0.39239E-02 rms(broyden)= 0.38523E-02
rms(prec ) = 0.41659E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1982
5.4425 2.6617 1.9081 1.8261 1.8261 1.4820 1.0664 1.0664 0.9401 0.9401
0.8814 0.8814 0.9261 0.7165 0.7165 0.4691 0.4691 0.5507 0.5507 0.4411
0.3228 0.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22723.04859959
-Hartree energ DENC = -37396.86329086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28426474
PAW double counting = 34795.90762386 -34126.41389088
entropy T*S EENTRO = -0.04476723
eigenvalues EBANDS = -2612.11550521
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31509179 eV
energy without entropy = -444.27032456 energy(sigma->0) = -444.30016938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.3322239E-03 (-0.6158122E-05)
number of electron 325.9999814 magnetization
augmentation part 9.1846551 magnetization
Broyden mixing:
rms(total) = 0.16791E-02 rms(broyden)= 0.16211E-02
rms(prec ) = 0.17588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2192
5.9645 2.7040 1.9822 1.9822 1.5882 1.5882 1.0771 1.0771 0.9464 0.9464
0.8702 0.8702 0.9605 0.9605 0.7221 0.7221 0.4691 0.4691 0.5517 0.5517
0.4411 0.3228 0.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22723.04859959
-Hartree energ DENC = -37396.72024912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28346365
PAW double counting = 34798.53776128 -34129.04531667
entropy T*S EENTRO = -0.04374111
eigenvalues EBANDS = -2612.25781584
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31542402 eV
energy without entropy = -444.27168291 energy(sigma->0) = -444.30084365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.9711310E-04 (-0.1762182E-05)
number of electron 325.9999814 magnetization
augmentation part 9.1842949 magnetization
Broyden mixing:
rms(total) = 0.14312E-02 rms(broyden)= 0.14288E-02
rms(prec ) = 0.16178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2517
6.4882 2.7293 2.1463 2.1463 1.6441 1.6441 1.1234 1.1234 0.9461 0.9461
0.8655 0.8655 0.9578 0.9578 0.9203 0.7283 0.7283 0.4691 0.4691 0.5515
0.5515 0.4411 0.3228 0.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22723.04859959
-Hartree energ DENC = -37396.66685084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28366762
PAW double counting = 34798.76333201 -34129.27113542
entropy T*S EENTRO = -0.04396409
eigenvalues EBANDS = -2612.31104420
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31552113 eV
energy without entropy = -444.27155704 energy(sigma->0) = -444.30086643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.5409979E-04 (-0.1121395E-05)
number of electron 325.9999814 magnetization
augmentation part 9.1848459 magnetization
Broyden mixing:
rms(total) = 0.96808E-03 rms(broyden)= 0.96106E-03
rms(prec ) = 0.10194E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3009
6.9370 3.0028 2.4371 1.9741 1.9741 2.0620 1.0385 1.0385 0.9500 0.9500
1.0782 0.9873 0.9873 0.9032 0.9032 0.8221 0.4691 0.4691 0.6983 0.6983
0.5516 0.5516 0.4411 0.3228 0.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22723.04859959
-Hartree energ DENC = -37396.64043636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28268237
PAW double counting = 34798.15604801 -34128.66373575
entropy T*S EENTRO = -0.04376606
eigenvalues EBANDS = -2612.33684123
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31557523 eV
energy without entropy = -444.27180917 energy(sigma->0) = -444.30098654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.4767625E-04 (-0.3907855E-06)
number of electron 325.9999814 magnetization
augmentation part 9.1848793 magnetization
Broyden mixing:
rms(total) = 0.51437E-03 rms(broyden)= 0.50936E-03
rms(prec ) = 0.54446E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3210
7.3385 3.1472 2.5055 2.1890 2.1890 1.4329 1.4329 1.0993 1.0993 0.9456
0.9456 1.0285 1.0285 0.8846 0.8846 0.8428 0.8428 0.4691 0.4691 0.7143
0.7143 0.5517 0.5517 0.4411 0.3228 0.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22723.04859959
-Hartree energ DENC = -37396.60297874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28231581
PAW double counting = 34797.77108866 -34128.27878167
entropy T*S EENTRO = -0.04393837
eigenvalues EBANDS = -2612.37380239
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31562291 eV
energy without entropy = -444.27168453 energy(sigma->0) = -444.30097678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1609400E-04 (-0.2688007E-06)
number of electron 325.9999814 magnetization
augmentation part 9.1850179 magnetization
Broyden mixing:
rms(total) = 0.38018E-03 rms(broyden)= 0.37723E-03
rms(prec ) = 0.41304E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3185
7.3393 3.3861 2.6279 2.0890 2.0890 1.5243 1.5243 1.0930 1.0930 0.9423
0.9423 0.9563 0.9563 0.9777 0.9777 0.8922 0.8922 0.8049 0.4691 0.4691
0.7061 0.7061 0.5517 0.5517 0.4411 0.3228 0.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22723.04859959
-Hartree energ DENC = -37396.59747245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28249579
PAW double counting = 34798.24723846 -34128.75529117
entropy T*S EENTRO = -0.04396626
eigenvalues EBANDS = -2612.37911717
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31563900 eV
energy without entropy = -444.27167274 energy(sigma->0) = -444.30098358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.9406187E-05 (-0.1175329E-06)
number of electron 325.9999814 magnetization
augmentation part 9.1850179 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22723.04859959
-Hartree energ DENC = -37396.58365978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28259298
PAW double counting = 34798.33359840 -34128.84171756
entropy T*S EENTRO = -0.04399365
eigenvalues EBANDS = -2612.39294260
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31564841 eV
energy without entropy = -444.27165476 energy(sigma->0) = -444.30098386
--------------------------------------------------------------------------------------------------------
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 -89.9103 2 -89.9369 3 -89.9079 4 -89.9101 5 -90.0467
6 -90.0550 7 -89.7757 8 -90.2432 9 -89.7716 10 -90.2369
11 -90.4668 12 -89.8746 13 -89.9120 14 -89.8847 15 -89.9590
16 -90.0439 17 -90.0196 18 -89.8906 19 -90.2356 20 -89.9016
21 -90.2449 22 -89.9044 23 -89.9499 24 -89.9075 25 -89.9084
26 -90.1341 27 -90.0522 28 -89.7484 29 -90.2474 30 -89.7697
31 -90.2351 32 -89.8819 33 -89.9111 34 -89.8828 35 -89.9560
36 -89.9855 37 -90.1326 38 -89.9076 39 -90.2319 40 -89.9220
41 -90.2441 42 -90.4819 43 -76.6290 44 -76.8385 45 -77.0165
46 -77.0193 47 -76.7681 48 -76.5264 49 -77.0171 50 -77.0184
51 -76.5265 52 -76.8017 53 -77.0105 54 -77.0161 55 -76.8186
56 -76.6368 57 -77.0198 58 -77.0134 59 -40.0324 60 -40.3202
61 -40.3525 62 -39.9823 63 -40.3818 64 -40.3506 65 -40.3233
66 -40.2917 67 -39.9600 68 -40.3276 69 -40.3494 70 -39.9730
71 -40.3507 72 -40.3189 73 -37.5874 74 -68.6317 75 -80.7802
76 -80.4293 77 -80.4980 78 -80.9164 79 -77.6032 80 -77.9342
E-fermi : -0.9526 XC(G=0): -5.5430 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2050 2.00000
2 -25.1095 2.00000
3 -24.5238 2.00000
4 -24.5094 2.00000
5 -21.9471 2.00000
6 -21.7574 2.00000
7 -21.7142 2.00000
8 -21.6254 2.00000
9 -21.2269 2.00000
10 -21.2263 2.00000
11 -21.2230 2.00000
12 -21.2206 2.00000
13 -21.0513 2.00000
14 -21.0209 2.00000
15 -20.8453 2.00000
16 -20.7873 2.00000
17 -20.7586 2.00000
18 -20.7262 2.00000
19 -20.6961 2.00000
20 -20.6362 2.00000
21 -20.6074 2.00000
22 -20.4665 2.00000
23 -15.5193 2.00000
24 -12.4122 2.00000
25 -11.7302 2.00000
26 -11.4136 2.00000
27 -11.3382 2.00000
28 -10.9813 2.00000
29 -10.9721 2.00000
30 -10.7850 2.00000
31 -10.6567 2.00000
32 -10.4786 2.00000
33 -10.4533 2.00000
34 -10.3499 2.00000
35 -10.3426 2.00000
36 -10.2400 2.00000
37 -10.2070 2.00000
38 -10.1171 2.00000
39 -10.1044 2.00000
40 -10.0799 2.00000
41 -9.7579 2.00000
42 -9.7009 2.00000
43 -9.6837 2.00000
44 -9.6618 2.00000
45 -9.5352 2.00000
46 -9.3623 2.00000
47 -9.3184 2.00000
48 -9.2085 2.00000
49 -9.1189 2.00000
50 -8.9114 2.00000
51 -8.8845 2.00000
52 -8.7496 2.00000
53 -8.7112 2.00000
54 -8.5098 2.00000
55 -8.3660 2.00000
56 -8.1636 2.00000
57 -8.0740 2.00000
58 -7.9927 2.00000
59 -7.8536 2.00000
60 -7.8392 2.00000
61 -7.7240 2.00000
62 -7.6832 2.00000
63 -7.6181 2.00000
64 -7.5202 2.00000
65 -7.1797 2.00000
66 -7.0959 2.00000
67 -7.0482 2.00000
68 -6.9905 2.00000
69 -6.9693 2.00000
70 -6.9196 2.00000
71 -6.9013 2.00000
72 -6.8833 2.00000
73 -6.8174 2.00000
74 -6.7461 2.00000
75 -6.6933 2.00000
76 -6.5826 2.00000
77 -6.4452 2.00000
78 -6.3476 2.00000
79 -6.2918 2.00000
80 -6.1562 2.00000
81 -5.9801 2.00000
82 -5.8904 2.00000
83 -5.8111 2.00000
84 -5.7683 2.00000
85 -5.7624 2.00000
86 -5.7425 2.00000
87 -5.6608 2.00000
88 -5.6380 2.00000
89 -5.5993 2.00000
90 -5.5244 2.00000
91 -5.3857 2.00000
92 -5.3674 2.00000
93 -5.2036 2.00000
94 -5.1697 2.00000
95 -5.0975 2.00000
96 -5.0442 2.00000
97 -5.0403 2.00000
98 -5.0182 2.00000
99 -4.9381 2.00000
100 -4.8982 2.00000
101 -4.8202 2.00000
102 -4.7878 2.00000
103 -4.7492 2.00000
104 -4.7347 2.00000
105 -4.7116 2.00000
106 -4.6798 2.00000
107 -4.6785 2.00000
108 -4.5988 2.00000
109 -4.5702 2.00000
110 -4.5315 2.00000
111 -4.5138 2.00000
112 -4.4686 2.00000
113 -4.4485 2.00000
114 -4.4346 2.00000
115 -4.4090 2.00000
116 -4.2608 2.00000
117 -4.2322 2.00000
118 -4.1643 2.00000
119 -4.1600 2.00000
120 -4.1147 2.00000
121 -4.0967 2.00000
122 -4.0271 2.00000
123 -3.8041 2.00000
124 -3.7900 2.00000
125 -3.7657 2.00000
126 -3.7495 2.00000
127 -3.6520 2.00000
128 -3.5836 2.00000
129 -3.5590 2.00000
130 -3.5342 2.00000
131 -3.4967 2.00000
132 -3.4920 2.00000
133 -3.3885 2.00000
134 -3.2431 2.00000
135 -3.2045 2.00000
136 -2.7027 2.00000
137 -2.6734 2.00000
138 -2.6088 2.00000
139 -2.5100 2.00000
140 -2.3819 2.00000
141 -2.3803 2.00000
142 -2.3700 2.00000
143 -2.3468 2.00000
144 -2.2983 2.00000
145 -2.2942 2.00000
146 -2.2893 2.00000
147 -2.2800 2.00000
148 -2.2515 2.00000
149 -2.2192 2.00000
150 -2.1613 2.00000
151 -2.0446 2.00000
152 -2.0160 2.00000
153 -1.9977 2.00000
154 -1.9317 2.00000
155 -1.8581 2.00000
156 -1.8048 2.00000
157 -1.6956 2.00000
158 -1.5841 2.00008
159 -1.4962 2.00083
160 -1.2571 2.05329
161 -1.0954 1.92942
162 -1.0267 1.58194
163 -0.9183 0.71462
164 -0.7043 -0.07083
165 0.2566 -0.00000
166 0.5735 -0.00000
167 0.5811 -0.00000
168 0.6500 -0.00000
169 0.6511 -0.00000
170 0.6586 -0.00000
171 0.8317 -0.00000
172 0.8574 -0.00000
173 0.8996 -0.00000
174 0.9383 -0.00000
175 1.0025 -0.00000
176 1.1490 -0.00000
177 1.1660 -0.00000
178 1.3158 -0.00000
179 1.5023 -0.00000
180 1.5274 -0.00000
181 1.6417 -0.00000
182 1.6469 -0.00000
183 2.0117 -0.00000
184 2.0231 -0.00000
185 2.0880 -0.00000
186 2.1628 -0.00000
187 2.1907 -0.00000
188 2.2225 -0.00000
189 2.3468 -0.00000
190 2.3883 -0.00000
191 2.4079 -0.00000
192 2.4364 -0.00000
193 2.4624 -0.00000
194 2.4975 -0.00000
195 2.5047 -0.00000
196 2.7512 -0.00000
197 2.7563 -0.00000
198 2.8193 -0.00000
199 2.9232 -0.00000
200 3.0937 -0.00000
201 3.1162 -0.00000
202 3.1278 -0.00000
203 3.1341 -0.00000
204 3.1478 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2033 2.00000
2 -25.1100 2.00000
3 -24.5234 2.00000
4 -24.5087 2.00000
5 -21.9464 2.00000
6 -21.6004 2.00000
7 -21.5986 2.00000
8 -21.5674 2.00000
9 -21.5655 2.00000
10 -21.4640 2.00000
11 -21.4388 2.00000
12 -20.9077 2.00000
13 -20.9060 2.00000
14 -20.8678 2.00000
15 -20.8653 2.00000
16 -20.8366 2.00000
17 -20.7741 2.00000
18 -20.6971 2.00000
19 -20.6402 2.00000
20 -20.6385 2.00000
21 -20.6328 2.00000
22 -20.5818 2.00000
23 -15.5185 2.00000
24 -11.8850 2.00000
25 -11.8770 2.00000
26 -11.2543 2.00000
27 -11.2403 2.00000
28 -11.0262 2.00000
29 -10.9888 2.00000
30 -10.8782 2.00000
31 -10.8684 2.00000
32 -10.7750 2.00000
33 -10.6695 2.00000
34 -10.5823 2.00000
35 -10.5573 2.00000
36 -10.3899 2.00000
37 -10.3481 2.00000
38 -10.3390 2.00000
39 -10.2866 2.00000
40 -9.7680 2.00000
41 -9.7490 2.00000
42 -9.7212 2.00000
43 -9.6221 2.00000
44 -9.6018 2.00000
45 -9.4637 2.00000
46 -9.4421 2.00000
47 -9.4403 2.00000
48 -9.3759 2.00000
49 -9.3305 2.00000
50 -8.7254 2.00000
51 -8.7134 2.00000
52 -8.6852 2.00000
53 -8.5077 2.00000
54 -8.5018 2.00000
55 -8.4120 2.00000
56 -8.3132 2.00000
57 -8.0916 2.00000
58 -7.9471 2.00000
59 -7.8084 2.00000
60 -7.5928 2.00000
61 -7.5829 2.00000
62 -7.5218 2.00000
63 -7.4922 2.00000
64 -7.3834 2.00000
65 -7.2848 2.00000
66 -7.0827 2.00000
67 -6.9248 2.00000
68 -6.8898 2.00000
69 -6.8539 2.00000
70 -6.7971 2.00000
71 -6.7144 2.00000
72 -6.6714 2.00000
73 -6.5503 2.00000
74 -6.4147 2.00000
75 -6.1998 2.00000
76 -6.0755 2.00000
77 -6.0658 2.00000
78 -6.0161 2.00000
79 -5.9764 2.00000
80 -5.9176 2.00000
81 -5.8825 2.00000
82 -5.8533 2.00000
83 -5.7493 2.00000
84 -5.6764 2.00000
85 -5.6736 2.00000
86 -5.6081 2.00000
87 -5.5334 2.00000
88 -5.4991 2.00000
89 -5.4639 2.00000
90 -5.4304 2.00000
91 -5.4167 2.00000
92 -5.3888 2.00000
93 -5.3059 2.00000
94 -5.2621 2.00000
95 -5.2275 2.00000
96 -5.1694 2.00000
97 -5.0529 2.00000
98 -5.0424 2.00000
99 -5.0000 2.00000
100 -4.9915 2.00000
101 -4.9472 2.00000
102 -4.9443 2.00000
103 -4.9161 2.00000
104 -4.8394 2.00000
105 -4.7711 2.00000
106 -4.7238 2.00000
107 -4.7221 2.00000
108 -4.6800 2.00000
109 -4.6011 2.00000
110 -4.5671 2.00000
111 -4.5521 2.00000
112 -4.5107 2.00000
113 -4.4765 2.00000
114 -4.3807 2.00000
115 -4.3518 2.00000
116 -4.3212 2.00000
117 -4.3063 2.00000
118 -4.2456 2.00000
119 -4.2248 2.00000
120 -4.1156 2.00000
121 -4.0962 2.00000
122 -4.0225 2.00000
123 -3.9863 2.00000
124 -3.9493 2.00000
125 -3.8881 2.00000
126 -3.8742 2.00000
127 -3.8567 2.00000
128 -3.7349 2.00000
129 -3.6911 2.00000
130 -3.5163 2.00000
131 -3.4963 2.00000
132 -3.4287 2.00000
133 -3.3832 2.00000
134 -3.3585 2.00000
135 -3.3043 2.00000
136 -3.2934 2.00000
137 -3.1497 2.00000
138 -3.1329 2.00000
139 -3.1235 2.00000
140 -3.0743 2.00000
141 -2.9456 2.00000
142 -2.9199 2.00000
143 -2.7407 2.00000
144 -2.6717 2.00000
145 -2.3864 2.00000
146 -2.3817 2.00000
147 -2.3009 2.00000
148 -2.2824 2.00000
149 -2.2701 2.00000
150 -2.2355 2.00000
151 -2.2066 2.00000
152 -2.1522 2.00000
153 -2.0897 2.00000
154 -2.0783 2.00000
155 -1.9747 2.00000
156 -1.9681 2.00000
157 -1.9321 2.00000
158 -1.9013 2.00000
159 -1.8880 2.00000
160 -1.7517 2.00000
161 -1.7427 2.00000
162 -1.5817 2.00008
163 -1.0922 1.91833
164 -0.9260 0.77672
165 0.3212 -0.00000
166 0.3319 -0.00000
167 0.7899 -0.00000
168 0.7933 -0.00000
169 1.4888 -0.00000
170 1.5116 -0.00000
171 1.5646 -0.00000
172 1.5691 -0.00000
173 1.5820 -0.00000
174 1.5989 -0.00000
175 1.7330 -0.00000
176 1.7411 -0.00000
177 1.9303 -0.00000
178 1.9447 -0.00000
179 2.1447 -0.00000
180 2.1483 -0.00000
181 2.2022 -0.00000
182 2.2143 -0.00000
183 2.3101 -0.00000
184 2.3166 -0.00000
185 2.3281 -0.00000
186 2.3373 -0.00000
187 2.3572 -0.00000
188 2.3665 -0.00000
189 2.5460 -0.00000
190 2.5556 -0.00000
191 2.5803 -0.00000
192 2.5897 -0.00000
193 2.7535 -0.00000
194 2.7786 -0.00000
195 3.2745 -0.00000
196 3.2810 -0.00000
197 3.3681 -0.00000
198 3.3746 -0.00000
199 3.4397 -0.00000
200 3.4434 -0.00000
201 3.4715 -0.00000
202 3.4747 -0.00000
203 3.5699 -0.00000
204 3.6423 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2045 2.00000
2 -25.1089 2.00000
3 -24.5234 2.00000
4 -24.5092 2.00000
5 -21.9466 2.00000
6 -21.7406 2.00000
7 -21.7319 2.00000
8 -21.6251 2.00000
9 -21.2265 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28755.51085-34244.57044 28212.04251 83.90501 -36.14869 -65.74285
Hartree 33151.89807-27932.50776 32177.13183 58.64862 -33.72029 -51.74376
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Total -4.0071464 -19.8163277 -19.3837043 -1.5668107 1.8340614 -1.4919408
in kB -3.0524726 -15.0952302 -14.7656762 -1.1935294 1.3971095 -1.1364967
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
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0.382E+02 -.307E+03 0.447E+02 -.643E+02 0.306E+03 -.218E+02 0.261E+02 0.696E+00 -.228E+02 0.261E-03 -.265E-02 -.102E-02
-.478E+02 -.440E+03 -.210E+02 0.700E+02 0.461E+03 0.269E+02 -.222E+02 -.213E+02 -.587E+01 0.128E-03 -.232E-02 0.794E-03
0.259E+02 0.621E+03 0.502E+02 -.495E+02 -.642E+03 -.564E+02 0.237E+02 0.209E+02 0.618E+01 -.388E-04 0.121E-02 -.177E-03
0.262E+02 0.623E+03 -.500E+02 -.501E+02 -.644E+03 0.565E+02 0.239E+02 0.210E+02 -.644E+01 -.534E-04 0.320E-03 -.427E-03
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0.102E+00 -.202E+03 -.155E+02 -.133E+01 0.198E+03 -.143E+01 0.117E+01 0.398E+01 0.169E+02 0.866E-03 -.359E-02 0.872E-03
0.262E+02 0.624E+03 0.506E+02 -.500E+02 -.645E+03 -.570E+02 0.239E+02 0.209E+02 0.638E+01 -.574E-04 0.146E-03 0.874E-04
0.261E+02 0.620E+03 -.505E+02 -.497E+02 -.641E+03 0.564E+02 0.237E+02 0.207E+02 -.597E+01 -.400E-04 0.984E-03 0.502E-03
0.401E+02 -.852E+02 0.314E+02 -.452E+02 0.862E+02 -.359E+02 0.510E+01 -.899E+00 0.449E+01 0.447E-04 -.367E-03 0.154E-03
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.354E+02 -.528E+01 0.840E+00 -.466E+01 -.309E-04 0.213E-03 -.112E-04
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0.421E+02 -.862E+02 -.284E+02 -.473E+02 0.874E+02 0.328E+02 0.515E+01 -.114E+01 -.443E+01 -.205E-04 -.342E-03 0.113E-03
0.493E+02 -.115E+03 -.771E+01 -.554E+02 0.120E+03 0.610E+01 0.611E+01 -.527E+01 0.162E+01 -.789E-04 -.282E-03 -.111E-05
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.876E+00 -.470E+01 -.225E-04 0.482E-04 -.365E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.350E+02 -.528E+01 0.876E+00 0.465E+01 -.168E-04 0.198E-03 0.670E-04
-.328E+02 -.120E+03 0.259E+02 0.379E+02 0.126E+03 -.264E+02 -.521E+01 -.608E+01 0.469E+00 -.906E-05 -.436E-03 -.113E-03
0.376E+02 -.826E+02 0.296E+02 -.428E+02 0.836E+02 -.340E+02 0.516E+01 -.967E+00 0.437E+01 0.658E-04 -.348E-03 0.149E-03
-.413E+02 0.110E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.859E+00 -.467E+01 -.346E-04 0.205E-03 -.134E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.876E+00 0.470E+01 -.236E-04 0.559E-04 -.321E-04
0.348E+02 -.856E+02 -.328E+02 -.399E+02 0.866E+02 0.372E+02 0.505E+01 -.102E+01 -.442E+01 -.406E-04 -.343E-03 0.105E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.873E+00 -.470E+01 -.188E-04 0.431E-04 -.346E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.856E+00 0.465E+01 -.278E-04 0.197E-03 0.710E-04
0.595E+01 -.527E+02 -.213E+01 -.486E+01 0.465E+02 0.322E+00 -.115E+01 0.671E+01 0.181E+01 -.735E-03 0.199E-02 0.919E-03
0.188E+02 -.483E+03 -.303E+02 -.218E+02 0.494E+03 0.330E+02 0.339E+01 -.114E+02 -.297E+01 -.242E-02 -.165E-02 0.235E-02
-.214E+03 -.754E+03 -.728E+02 0.257E+03 0.768E+03 0.660E+02 -.427E+02 -.142E+02 0.680E+01 0.203E-02 -.123E-02 0.920E-03
-.413E+01 -.758E+03 0.349E+03 0.106E+02 0.777E+03 -.394E+03 -.639E+01 -.192E+02 0.450E+02 -.155E-02 -.239E-02 -.224E-02
0.496E+02 -.780E+03 -.332E+03 -.603E+02 0.797E+03 0.376E+03 0.107E+02 -.167E+02 -.439E+02 0.469E-03 -.523E-03 0.153E-02
0.198E+03 -.743E+03 0.380E+02 -.238E+03 0.755E+03 -.297E+02 0.401E+02 -.117E+02 -.821E+01 -.172E-02 -.113E-02 -.851E-03
0.894E+02 -.854E+03 -.125E+03 -.958E+02 0.900E+03 0.135E+03 0.601E+01 -.454E+02 -.948E+01 -.158E-02 0.358E-02 0.207E-02
-.165E+03 -.822E+03 0.217E+03 0.168E+03 0.827E+03 -.220E+03 -.295E+01 -.688E+01 0.349E+01 0.726E-03 0.418E-02 -.604E-03
-----------------------------------------------------------------------------------------------
-.764E+02 0.520E+02 0.226E+02 0.568E-13 -.455E-12 -.568E-13 0.764E+02 -.520E+02 -.226E+02 -.555E-02 -.332E-01 0.498E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50115 7.77695 0.68289 -0.000990 0.019536 -0.001263
6.50425 9.75531 4.82062 -0.006912 0.005543 -0.004593
0.75365 7.77536 2.09239 0.000156 0.005494 0.003667
0.75559 9.70519 3.44559 -0.011405 0.010499 0.007622
6.55931 13.70456 4.73274 -0.002126 0.010238 0.025277
0.79164 13.61129 3.32944 0.018244 -0.001926 -0.006978
6.51292 11.62008 0.69760 -0.010917 -0.024832 0.019451
6.47594 5.80698 4.79237 0.001415 -0.001926 -0.004007
0.76240 11.61162 2.09211 -0.009554 -0.030328 -0.030386
0.72745 5.78800 3.40190 0.006652 -0.000578 0.006633
2.58523 16.66702 5.66167 0.127190 0.126252 -0.103747
6.50431 7.79187 6.11766 0.002815 0.006281 0.004243
6.50722 9.71676 10.17616 0.000887 0.016258 -0.007434
0.75781 7.80562 7.51919 0.000203 -0.004930 -0.005337
0.76221 9.78738 8.80186 -0.008374 -0.019034 0.010047
6.51641 13.61978 10.28093 -0.002987 -0.007654 0.031642
0.77722 13.71544 8.92853 -0.004163 0.123932 -0.053632
6.51423 11.75219 6.09922 -0.007704 0.002824 -0.019757
6.47549 5.78595 10.21645 0.003461 0.000702 -0.008230
0.76030 11.78520 7.51427 -0.012266 -0.024579 0.007724
0.72900 5.80861 8.83027 0.002512 0.007397 -0.002372
2.66899 7.77592 0.68273 -0.000252 -0.002759 0.001468
2.67192 9.76189 4.82022 0.007649 -0.037947 -0.037916
4.58464 7.77582 2.09173 0.000679 0.017067 0.008694
4.58903 9.70647 3.44512 0.008707 0.024650 0.003810
2.71274 13.67445 4.70306 0.001730 0.012949 0.023919
4.64612 13.63159 3.34083 -0.017548 0.009080 0.022749
2.68400 11.60347 0.71923 0.013883 -0.013486 0.028669
2.64412 5.80360 4.79070 0.000994 0.005130 -0.004455
4.60609 11.62098 2.10008 0.015327 -0.009434 -0.005379
4.56022 5.78964 3.40237 0.001722 0.001116 0.002983
2.67118 7.79326 6.11324 -0.002422 -0.008100 0.007534
2.67636 9.71498 10.18016 -0.002467 0.002160 -0.005498
4.58633 7.79864 7.51633 0.001408 -0.004646 -0.009536
4.58999 9.77350 8.80188 0.011297 -0.012186 0.014274
2.67686 13.59170 10.31423 0.033078 0.029185 0.009986
4.57606 13.67344 8.92680 0.021439 0.129100 -0.068164
2.67386 11.75140 6.10210 0.008005 -0.003343 -0.001138
2.64410 5.78520 10.21731 -0.000497 -0.003326 -0.005672
4.59276 11.76047 7.50404 0.017648 -0.006067 0.014279
4.55964 5.80559 8.82948 -0.001370 0.001940 0.003330
4.62132 16.71710 8.01466 0.017527 0.034254 -0.227950
2.70449 15.02260 5.64212 0.057637 0.046357 -0.104858
0.85304 14.93342 2.29412 -0.004507 -0.008838 0.017226
2.55970 4.50611 5.86502 -0.000701 0.008019 0.002182
0.64142 4.47993 2.34031 0.001279 0.001424 0.000330
2.77836 14.90990 0.51096 0.011365 -0.001554 0.000203
0.96988 15.16441 8.15270 -0.040239 -0.121462 0.070275
2.55823 4.48065 0.44546 0.000404 -0.003266 0.000287
0.64404 4.52167 7.74341 0.000166 0.002497 0.000592
6.54612 15.03632 5.70746 0.014114 0.013608 0.004289
4.70772 14.93820 2.29000 0.012352 0.000862 0.022381
6.38990 4.51078 5.86795 0.002421 -0.002704 -0.000026
4.47526 4.48267 2.33972 0.001290 -0.003911 0.001370
6.60240 14.93417 0.48636 0.018602 0.024447 -0.016402
4.56090 15.07009 8.05636 -0.059612 0.034564 0.015054
6.39041 4.48149 0.44474 0.000693 0.000520 -0.001740
4.47490 4.51652 7.74555 0.000672 -0.001099 -0.000454
0.08860 15.02971 1.64068 -0.016506 0.018832 -0.010149
7.15071 4.42405 6.51916 0.002347 -0.003183 0.000195
1.40021 4.38806 1.68915 0.002272 -0.002719 0.000779
2.01018 15.04027 1.15224 -0.010760 0.003526 0.007796
0.22232 15.76643 7.97072 -0.064157 0.031914 0.012449
7.14905 4.39052 1.09642 0.001000 -0.003746 -0.000425
1.40575 4.42973 7.09389 0.002067 -0.000433 0.002230
7.20177 15.76351 5.62548 -0.055411 -0.013660 -0.038333
3.93157 15.04383 1.65053 -0.005037 0.004910 0.001750
3.31979 4.41692 6.51647 0.002699 0.002799 -0.001207
5.23362 4.39170 1.68789 0.001790 -0.004799 0.000075
5.83724 15.04926 1.13825 -0.007879 -0.003562 -0.003144
3.31696 4.39006 1.09688 0.002603 -0.003518 0.000218
5.23613 4.42746 7.09498 0.003414 -0.002045 0.000695
3.33711 18.90965 7.09963 -0.055784 0.503880 0.002098
3.58674 17.35496 6.82988 0.353696 -0.053780 -0.259020
6.16569 17.08510 7.80718 0.135128 0.009295 -0.025373
2.76837 17.20170 4.17928 0.103075 -0.113984 -0.145300
4.27272 17.22340 9.48824 -0.074521 0.012458 -0.093149
1.01513 16.92954 5.94171 -0.117215 0.065803 0.085945
3.18352 19.84149 7.33776 -0.433017 0.353701 0.571883
4.54009 18.85998 5.56593 -0.008415 -1.175664 0.234719
-----------------------------------------------------------------------------------
total drift: 0.006491 0.032580 0.004211
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3156484061 eV
energy without entropy= -444.2716547588 energy(sigma->0) = -444.30098386
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.725 0.924 0.057 1.705
2 0.723 0.925 0.061 1.709
3 0.725 0.925 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.705 0.922 0.166 1.793
6 0.711 0.926 0.153 1.789
7 0.726 0.936 0.059 1.721
8 0.706 0.915 0.149 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.916 0.149 1.771
11 0.626 0.949 0.481 2.056
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.921 0.060 1.705
16 0.711 0.924 0.152 1.787
17 0.706 0.922 0.164 1.792
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.915 0.055 1.697
21 0.706 0.915 0.149 1.769
22 0.725 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.725 0.924 0.057 1.706
25 0.723 0.930 0.062 1.715
26 0.705 0.918 0.170 1.793
27 0.711 0.920 0.152 1.784
28 0.726 0.941 0.060 1.727
29 0.706 0.914 0.148 1.769
30 0.726 0.936 0.058 1.721
31 0.706 0.916 0.149 1.772
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 0.930 0.154 1.794
37 0.704 0.917 0.169 1.789
38 0.725 0.921 0.056 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.624 0.946 0.480 2.050
43 1.238 2.967 0.005 4.210
44 1.247 2.935 0.009 4.192
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 2.941 0.010 4.196
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.944 0.010 4.197
52 1.247 2.937 0.009 4.193
53 1.247 2.933 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.192
56 1.237 2.966 0.005 4.208
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.147 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.134 0.007 0.000 0.141
74 0.998 2.088 0.006 3.093
75 1.473 3.754 0.005 5.232
76 1.475 3.750 0.006 5.231
77 1.475 3.748 0.006 5.228
78 1.471 3.757 0.005 5.233
79 1.472 3.744 0.007 5.223
80 1.496 3.570 0.001 5.067
--------------------------------------------------
tot 61.83 110.36 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): 791.994
User time (sec): 790.018
System time (sec): 1.976
Elapsed time (sec): 792.077
Maximum memory used (kb): 1597088.
Average memory used (kb): N/A
Minor page faults: 188275
Major page faults: 0
Voluntary context switches: 8297