./iterations/neb0_image04_iter12_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 10:40:00
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.857 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 5 2.35 26 2.35 9 2.35
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.339 0.658 0.524- 78 1.60 76 1.61 43 1.66 74 1.71
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 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.37
16 0.850 0.537 0.950- 55 1.68 17 2.33 7 2.35 37 2.37
17 0.099 0.539 0.826- 48 1.74 16 2.33 36 2.36 20 2.37
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.692- 17 2.37 18 2.37 15 2.37 38 2.38
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 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 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 23 2.36 2 2.36 24 2.36
26 0.353 0.539 0.433- 43 1.66 6 2.35 27 2.36 38 2.38
27 0.606 0.539 0.310- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.459 0.196- 25 2.34 7 2.36 27 2.37 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.350 0.537 0.951- 47 1.68 28 2.35 17 2.36 37 2.36
37 0.598 0.540 0.823- 56 1.65 36 2.36 16 2.37 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.38 26 2.38 20 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.602 0.660 0.742- 77 1.59 75 1.60 56 1.64 74 1.70
43 0.350 0.592 0.522- 11 1.66 26 1.66
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.119 0.600 0.756- 63 0.94 17 1.74
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.594 0.527- 66 0.98 5 1.66
52 0.615 0.590 0.210- 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 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.743- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.045 0.626 0.724- 48 0.94
64 0.933 0.174 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.946 0.621 0.525- 51 0.98
67 0.513 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.448 0.739 0.645-
74 0.464 0.687 0.636- 42 1.70 11 1.71
75 0.802 0.675 0.721- 42 1.60
76 0.352 0.680 0.386- 11 1.61
77 0.553 0.681 0.876- 42 1.59
78 0.138 0.668 0.558- 11 1.60
79 0.428 0.788 0.666-
80 0.570 0.745 0.520-
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)
0.848453800 0.307184650 0.062937370
0.848903760 0.385167270 0.444586880
0.098336470 0.307071120 0.192932760
0.098630400 0.383190200 0.317821390
0.856545930 0.541317930 0.435966340
0.103134310 0.537324140 0.307042070
0.848122800 0.458446990 0.065744750
0.844833070 0.229325330 0.442124530
0.099145250 0.458330320 0.192641550
0.094762410 0.228615470 0.313978060
0.339206200 0.657589780 0.524324110
0.848684140 0.307725470 0.564507430
0.849188500 0.383749390 0.939024620
0.098549980 0.308282770 0.693900890
0.099612050 0.386505220 0.812391420
0.850463020 0.536904710 0.949831980
0.098662230 0.538556640 0.825908740
0.850406070 0.464053380 0.561776750
0.844877890 0.228556310 0.942707470
0.099588310 0.464808430 0.691932680
0.094917470 0.229505320 0.814920140
0.348354380 0.307174190 0.063029060
0.349211010 0.384727090 0.444007910
0.598441100 0.307230420 0.192816630
0.599336840 0.383392980 0.317706800
0.353004360 0.538891380 0.433163430
0.605957440 0.539042160 0.309706000
0.350990240 0.458303510 0.066914270
0.344813180 0.229090930 0.442027130
0.600515290 0.459408470 0.195698950
0.594859590 0.228732270 0.313914060
0.348284700 0.307454830 0.564454730
0.349684440 0.383779950 0.939387300
0.598457820 0.307931280 0.693422950
0.599379840 0.385855680 0.812238810
0.350056170 0.536673360 0.951327020
0.598388010 0.539947530 0.822612000
0.350083280 0.463136030 0.562540970
0.344844580 0.228551320 0.942811560
0.600322650 0.464175460 0.691836590
0.594806660 0.229317880 0.814897660
0.602126670 0.659983990 0.741969120
0.349815300 0.592309130 0.522491900
0.112240520 0.589536870 0.211211130
0.333886940 0.177848550 0.541087650
0.083687360 0.176985590 0.216004150
0.361850110 0.588966420 0.046280160
0.119062910 0.599991890 0.755968950
0.333789870 0.177036640 0.041093300
0.083997910 0.178748360 0.714532830
0.853754450 0.594247220 0.526739420
0.615203040 0.589789260 0.209713410
0.833786800 0.178163640 0.541417940
0.583993510 0.177122210 0.215876160
0.862157140 0.589512670 0.044021700
0.592743510 0.595306080 0.742519370
0.833942430 0.177055650 0.041024860
0.583821110 0.178481840 0.714732000
0.012275150 0.593618590 0.151064910
0.932996360 0.174827140 0.601599910
0.182659190 0.173413230 0.155869300
0.262005760 0.593574690 0.106457510
0.045224470 0.626097590 0.724208510
0.932827710 0.173534960 0.101272760
0.183369690 0.175148760 0.654585940
0.945577740 0.621307360 0.525002070
0.513493750 0.593966490 0.150735590
0.432948720 0.174482090 0.601341930
0.682898860 0.173558560 0.155664550
0.762609250 0.593580850 0.104969620
0.432796180 0.173502690 0.101215040
0.683129840 0.175042330 0.654660340
0.448387770 0.738784170 0.644582480
0.464023290 0.686643530 0.635978800
0.802380560 0.675415280 0.721109130
0.352336250 0.680476760 0.386281220
0.553006720 0.680681100 0.876191840
0.138015830 0.667608020 0.557604250
0.427932750 0.787921250 0.666027920
0.570471560 0.745135340 0.519627920
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)
0.84845380 0.30718465 0.06293737
0.84890376 0.38516727 0.44458688
0.09833647 0.30707112 0.19293276
0.09863040 0.38319020 0.31782139
0.85654593 0.54131793 0.43596634
0.10313431 0.53732414 0.30704207
0.84812280 0.45844699 0.06574475
0.84483307 0.22932533 0.44212453
0.09914525 0.45833032 0.19264155
0.09476241 0.22861547 0.31397806
0.33920620 0.65758978 0.52432411
0.84868414 0.30772547 0.56450743
0.84918850 0.38374939 0.93902462
0.09854998 0.30828277 0.69390089
0.09961205 0.38650522 0.81239142
0.85046302 0.53690471 0.94983198
0.09866223 0.53855664 0.82590874
0.85040607 0.46405338 0.56177675
0.84487789 0.22855631 0.94270747
0.09958831 0.46480843 0.69193268
0.09491747 0.22950532 0.81492014
0.34835438 0.30717419 0.06302906
0.34921101 0.38472709 0.44400791
0.59844110 0.30723042 0.19281663
0.59933684 0.38339298 0.31770680
0.35300436 0.53889138 0.43316343
0.60595744 0.53904216 0.30970600
0.35099024 0.45830351 0.06691427
0.34481318 0.22909093 0.44202713
0.60051529 0.45940847 0.19569895
0.59485959 0.22873227 0.31391406
0.34828470 0.30745483 0.56445473
0.34968444 0.38377995 0.93938730
0.59845782 0.30793128 0.69342295
0.59937984 0.38585568 0.81223881
0.35005617 0.53667336 0.95132702
0.59838801 0.53994753 0.82261200
0.35008328 0.46313603 0.56254097
0.34484458 0.22855132 0.94281156
0.60032265 0.46417546 0.69183659
0.59480666 0.22931788 0.81489766
0.60212667 0.65998399 0.74196912
0.34981530 0.59230913 0.52249190
0.11224052 0.58953687 0.21121113
0.33388694 0.17784855 0.54108765
0.08368736 0.17698559 0.21600415
0.36185011 0.58896642 0.04628016
0.11906291 0.59999189 0.75596895
0.33378987 0.17703664 0.04109330
0.08399791 0.17874836 0.71453283
0.85375445 0.59424722 0.52673942
0.61520304 0.58978926 0.20971341
0.83378680 0.17816364 0.54141794
0.58399351 0.17712221 0.21587616
0.86215714 0.58951267 0.04402170
0.59274351 0.59530608 0.74251937
0.83394243 0.17705565 0.04102486
0.58382111 0.17848184 0.71473200
0.01227515 0.59361859 0.15106491
0.93299636 0.17482714 0.60159991
0.18265919 0.17341323 0.15586930
0.26200576 0.59357469 0.10645751
0.04522447 0.62609759 0.72420851
0.93282771 0.17353496 0.10127276
0.18336969 0.17514876 0.65458594
0.94557774 0.62130736 0.52500207
0.51349375 0.59396649 0.15073559
0.43294872 0.17448209 0.60134193
0.68289886 0.17355856 0.15566455
0.76260925 0.59358085 0.10496962
0.43279618 0.17350269 0.10121504
0.68312984 0.17504233 0.65466034
0.44838777 0.73878417 0.64458248
0.46402329 0.68664353 0.63597880
0.80238056 0.67541528 0.72110913
0.35233625 0.68047676 0.38628122
0.55300672 0.68068110 0.87619184
0.13801583 0.66760802 0.55760425
0.42793275 0.78792125 0.66602792
0.57047156 0.74513534 0.51962792
position of ions in cartesian coordinates (Angst):
6.50178631 7.77981988 0.68206864
6.50523440 9.75482331 4.81810361
0.75356220 7.77694460 2.09086248
0.75581462 9.70475164 3.44431304
6.56379712 13.70952616 4.72468058
0.79032853 13.60837863 3.32749474
6.49924983 11.61072016 0.71249295
6.47404030 5.80793917 4.79141848
0.75975997 11.60776535 2.08770656
0.72617382 5.78996112 3.40266187
2.59937103 16.65425029 5.68223670
6.50355143 7.79351680 6.11771379
6.50741639 9.71891380 10.17645395
0.75519835 7.80763109 7.51998436
0.76333710 9.78870850 8.80409704
6.51718317 13.59775607 10.29357612
0.75605853 13.63959318 8.95058775
6.51674676 11.75270871 6.08812070
6.47438376 5.78846282 10.21636596
0.76315518 11.77183126 7.49865436
0.72736206 5.81249764 8.83150144
2.66947445 7.77955497 0.68306231
2.67603889 9.74367523 4.81182916
4.58591399 7.78097906 2.08960395
4.59277814 9.70988729 3.44307120
2.70510771 13.64807087 4.69430471
4.64351246 13.65188955 3.35636445
2.68967331 11.60708635 0.72516734
2.64233788 5.80200271 4.79036293
4.60180872 11.63507079 2.12084040
4.55846852 5.79291922 3.40196829
2.66894048 7.78666252 6.11714267
2.67966683 9.71968777 10.18038441
4.58604212 7.79872918 7.51480480
4.59310765 9.77225812 8.80244317
2.68251544 13.59189685 10.30977826
4.58550716 13.67481913 8.91486012
2.68272318 11.72947572 6.09640275
2.64257850 5.78833644 10.21749401
4.60033250 11.75580054 7.49761300
4.55806292 5.80775049 8.83125781
4.61415688 16.71488653 8.04091227
2.68066963 15.00093949 5.66238057
0.86011033 14.93072868 2.28894993
2.55860901 4.50422795 5.86390755
0.64130461 4.48237245 2.34089313
2.77289358 14.91628135 0.50155013
0.91239099 15.19551460 8.19263206
2.55786515 4.48366535 0.44533878
0.64368438 4.52701672 7.74357806
6.54240573 15.05002394 5.70841205
4.71436242 14.93712076 2.27271875
6.38939163 4.51220798 5.86748698
4.47520067 4.48583251 2.33950607
6.60679638 14.93011578 0.47707461
4.54225279 15.07684084 8.04687547
6.39058424 4.48414680 0.44459707
4.47387955 4.52026678 7.74573651
0.09406570 15.03410313 1.63712971
7.14964441 4.42770711 6.51969464
1.39973564 4.39189815 1.68919613
2.00777634 15.03299131 1.15370771
0.34655964 15.85667278 7.84843592
7.14835202 4.39498110 1.09751923
1.40518027 4.43585253 7.09391802
7.24605678 15.73535446 5.68958393
3.93495396 15.04291412 1.63356078
3.31772934 4.41896831 6.51689884
5.23312225 4.39557880 1.68697720
5.84395094 15.03314732 1.13758306
3.31656041 4.39416383 1.09689370
5.23489228 4.43315706 7.09472432
3.43604032 18.71059565 6.98550793
3.55585687 17.39007137 6.89226761
6.14872247 17.10570246 7.81484713
2.69998792 17.23389052 4.18623001
4.23774580 17.23906567 9.49551878
1.05762911 16.90797424 6.04290223
3.27929146 19.95505116 7.21791774
4.37158061 18.87144665 5.63134287
--------------------------------------------------------------------------------------------------------
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 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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 2359
Maximum index for augmentation-charges 4210 (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) : 0.2088126E+04 (-0.1160560E+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 = 22669.80076300
-Hartree energ DENC = -36858.13626885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.51805537
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02787071
eigenvalues EBANDS = -533.17205002
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.12572309 eV
energy without entropy = 2088.09785238 energy(sigma->0) = 2088.11643286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2228642E+04 (-0.2140462E+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 = 22669.80076300
-Hartree energ DENC = -36858.13626885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.51805537
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01053760
eigenvalues EBANDS = -2761.77580636
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.51644155 eV
energy without entropy = -140.50590396 energy(sigma->0) = -140.51292902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3242906E+03 (-0.3207101E+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 = 22669.80076300
-Hartree energ DENC = -36858.13626885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.51805537
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03136579
eigenvalues EBANDS = -3086.04562405
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.80708743 eV
energy without entropy = -464.77572164 energy(sigma->0) = -464.79663217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1237021E+02 (-0.1232195E+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 = 22669.80076300
-Hartree energ DENC = -36858.13626885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.51805537
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03080274
eigenvalues EBANDS = -3098.41639577
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.17729610 eV
energy without entropy = -477.14649337 energy(sigma->0) = -477.16702853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4610202E+00 (-0.4607315E+00)
number of electron 325.9999798 magnetization
augmentation part 12.2640506 magnetization
Broyden mixing:
rms(total) = 0.42820E+01 rms(broyden)= 0.42788E+01
rms(prec ) = 0.44823E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22669.80076300
-Hartree energ DENC = -36858.13626885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.51805537
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03082625
eigenvalues EBANDS = -3098.87739241
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.63831626 eV
energy without entropy = -477.60749001 energy(sigma->0) = -477.62804084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.3025537E+02 (-0.1464574E+02)
number of electron 325.9999788 magnetization
augmentation part 8.4316374 magnetization
Broyden mixing:
rms(total) = 0.36022E+01 rms(broyden)= 0.35994E+01
rms(prec ) = 0.38566E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6263
0.6263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22669.80076300
-Hartree energ DENC = -37251.62588987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.26913112
PAW double counting = 19884.15801298 -19215.45381840
entropy T*S EENTRO = -0.00962102
eigenvalues EBANDS = -2695.40339675
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.38294474 eV
energy without entropy = -447.37332372 energy(sigma->0) = -447.37973773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4722942E+01 (-0.1366818E+02)
number of electron 325.9999835 magnetization
augmentation part 9.4592500 magnetization
Broyden mixing:
rms(total) = 0.20008E+01 rms(broyden)= 0.19974E+01
rms(prec ) = 0.21227E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7994
1.1678 0.4311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22669.80076300
-Hartree energ DENC = -37277.32459884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.14861769
PAW double counting = 24242.06521922 -23571.92740762
entropy T*S EENTRO = -0.02321522
eigenvalues EBANDS = -2675.72713933
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.10588690 eV
energy without entropy = -452.08267168 energy(sigma->0) = -452.09814850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.6290769E+01 (-0.9231602E+00)
number of electron 325.9999832 magnetization
augmentation part 9.5255282 magnetization
Broyden mixing:
rms(total) = 0.12568E+01 rms(broyden)= 0.12564E+01
rms(prec ) = 0.13713E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1695
0.4938 0.9607 2.0539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22669.80076300
-Hartree energ DENC = -37316.92238539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.53944706
PAW double counting = 29380.18407688 -28710.73300304
entropy T*S EENTRO = 0.01897918
eigenvalues EBANDS = -2633.58486953
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81511763 eV
energy without entropy = -445.83409681 energy(sigma->0) = -445.82144403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1559966E+01 (-0.3168447E+01)
number of electron 325.9999786 magnetization
augmentation part 8.0891219 magnetization
Broyden mixing:
rms(total) = 0.21402E+01 rms(broyden)= 0.21347E+01
rms(prec ) = 0.24071E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9333
1.9400 1.0408 0.3762 0.3762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22669.80076300
-Hartree energ DENC = -37333.27747144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.40320135
PAW double counting = 34986.61244290 -34318.31940627
entropy T*S EENTRO = 0.00340417
eigenvalues EBANDS = -2623.47989129
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.37508338 eV
energy without entropy = -447.37848755 energy(sigma->0) = -447.37621810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.3178089E+01 (-0.1668430E+01)
number of electron 325.9999825 magnetization
augmentation part 9.0075412 magnetization
Broyden mixing:
rms(total) = 0.89404E+00 rms(broyden)= 0.88823E+00
rms(prec ) = 0.95311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7987
1.9467 1.0378 0.4337 0.2876 0.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22669.80076300
-Hartree energ DENC = -37340.59964455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.35527067
PAW double counting = 34741.64794815 -34072.68204962
entropy T*S EENTRO = 0.01339492
eigenvalues EBANDS = -2612.61455111
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19699434 eV
energy without entropy = -444.21038925 energy(sigma->0) = -444.20145931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.5068340E+00 (-0.8981362E-01)
number of electron 325.9999825 magnetization
augmentation part 9.0454371 magnetization
Broyden mixing:
rms(total) = 0.82535E+00 rms(broyden)= 0.82471E+00
rms(prec ) = 0.87739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7553
1.9530 1.0012 0.4072 0.4072 0.4141 0.3488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22669.80076300
-Hartree energ DENC = -37340.69090259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.51099158
PAW double counting = 34773.70056274 -34104.73837082
entropy T*S EENTRO = 0.03347197
eigenvalues EBANDS = -2612.18855045
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.69016037 eV
energy without entropy = -443.72363234 energy(sigma->0) = -443.70131769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1832988E+00 (-0.7005348E-01)
number of electron 325.9999808 magnetization
augmentation part 8.9387501 magnetization
Broyden mixing:
rms(total) = 0.65712E+00 rms(broyden)= 0.65128E+00
rms(prec ) = 0.70049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7084
1.9601 0.9570 0.5261 0.5261 0.4955 0.2470 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22669.80076300
-Hartree energ DENC = -37343.31315645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.79240098
PAW double counting = 34727.38699785 -34058.43534086
entropy T*S EENTRO = -0.08276239
eigenvalues EBANDS = -2609.53763792
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.50686158 eV
energy without entropy = -443.42409919 energy(sigma->0) = -443.47927412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.1079526E+00 (-0.2112939E-01)
number of electron 325.9999813 magnetization
augmentation part 8.9488542 magnetization
Broyden mixing:
rms(total) = 0.51926E+00 rms(broyden)= 0.51903E+00
rms(prec ) = 0.55876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7876
1.8981 1.0407 1.0407 0.8272 0.4364 0.4364 0.3105 0.3105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22669.80076300
-Hartree energ DENC = -37345.47931015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.98242417
PAW double counting = 34701.50203152 -34032.49973100
entropy T*S EENTRO = -0.10229814
eigenvalues EBANDS = -2607.48466259
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.39890899 eV
energy without entropy = -443.29661085 energy(sigma->0) = -443.36480961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1649990E+00 (-0.6759615E-01)
number of electron 325.9999809 magnetization
augmentation part 9.0085135 magnetization
Broyden mixing:
rms(total) = 0.42574E+00 rms(broyden)= 0.42367E+00
rms(prec ) = 0.45337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8969
2.1825 1.3888 1.3888 0.7667 0.7667 0.4915 0.4915 0.2977 0.2977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22669.80076300
-Hartree energ DENC = -37348.75628673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.50675440
PAW double counting = 34525.26331854 -33855.93654548
entropy T*S EENTRO = -0.10357314
eigenvalues EBANDS = -2604.89021473
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.23390994 eV
energy without entropy = -443.13033680 energy(sigma->0) = -443.19938556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3189608E-01 (-0.1519725E+00)
number of electron 325.9999823 magnetization
augmentation part 9.2794744 magnetization
Broyden mixing:
rms(total) = 0.41488E+00 rms(broyden)= 0.41261E+00
rms(prec ) = 0.46580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8422
2.1466 1.1586 1.1586 0.9875 0.9875 0.4758 0.4537 0.4537 0.3001 0.3001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22669.80076300
-Hartree energ DENC = -37354.41257578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.81065798
PAW double counting = 34642.26662052 -33972.81897746
entropy T*S EENTRO = -0.05839799
eigenvalues EBANDS = -2599.73577050
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.26580602 eV
energy without entropy = -443.20740803 energy(sigma->0) = -443.24634002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.8001131E-01 (-0.7741628E-01)
number of electron 325.9999823 magnetization
augmentation part 9.1485293 magnetization
Broyden mixing:
rms(total) = 0.15572E+00 rms(broyden)= 0.14981E+00
rms(prec ) = 0.15735E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8369
2.2963 1.6124 0.9020 0.9020 0.7458 0.7458 0.5202 0.4413 0.4413 0.2991
0.2991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22669.80076300
-Hartree energ DENC = -37351.43276893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.74091923
PAW double counting = 34678.58923584 -34009.11184219
entropy T*S EENTRO = -0.05064486
eigenvalues EBANDS = -2602.60333101
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.18579471 eV
energy without entropy = -443.13514985 energy(sigma->0) = -443.16891309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1267366E-01 (-0.7697922E-02)
number of electron 325.9999823 magnetization
augmentation part 9.2002923 magnetization
Broyden mixing:
rms(total) = 0.11787E+00 rms(broyden)= 0.11736E+00
rms(prec ) = 0.13190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8712
2.4134 1.3980 1.3980 0.8548 0.8548 0.8195 0.8195 0.4503 0.4503 0.2996
0.2996 0.3967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22669.80076300
-Hartree energ DENC = -37351.03837789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.76780798
PAW double counting = 34615.26666611 -33945.72576363
entropy T*S EENTRO = -0.07385983
eigenvalues EBANDS = -2603.07757831
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.19846837 eV
energy without entropy = -443.12460854 energy(sigma->0) = -443.17384843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.5566383E-02 (-0.2071411E-02)
number of electron 325.9999822 magnetization
augmentation part 9.1852717 magnetization
Broyden mixing:
rms(total) = 0.98625E-01 rms(broyden)= 0.98474E-01
rms(prec ) = 0.10789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8752
2.4253 1.5205 1.5205 0.8900 0.8900 0.8267 0.8267 0.5080 0.5080 0.3001
0.3001 0.4306 0.4306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22669.80076300
-Hartree energ DENC = -37351.33905744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.83236528
PAW double counting = 34634.80979635 -33965.25253286
entropy T*S EENTRO = -0.07288537
eigenvalues EBANDS = -2602.86435792
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20403475 eV
energy without entropy = -443.13114939 energy(sigma->0) = -443.17973963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.6148466E-03 (-0.8809494E-03)
number of electron 325.9999821 magnetization
augmentation part 9.1674542 magnetization
Broyden mixing:
rms(total) = 0.52744E-01 rms(broyden)= 0.52558E-01
rms(prec ) = 0.58528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9584
2.3857 2.3857 1.3223 1.3223 0.8149 0.8149 0.8433 0.8433 0.7728 0.4399
0.4399 0.2999 0.2999 0.4330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22669.80076300
-Hartree energ DENC = -37351.61911083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.86804237
PAW double counting = 34661.82361891 -33992.26711374
entropy T*S EENTRO = -0.07200245
eigenvalues EBANDS = -2602.61949137
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20341991 eV
energy without entropy = -443.13141745 energy(sigma->0) = -443.17941909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.5483990E-02 (-0.9074446E-03)
number of electron 325.9999819 magnetization
augmentation part 9.1478599 magnetization
Broyden mixing:
rms(total) = 0.50374E-01 rms(broyden)= 0.49173E-01
rms(prec ) = 0.51553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9694
2.4403 2.4403 1.3830 1.3830 0.8946 0.8946 0.9467 0.7626 0.7626 0.7201
0.4404 0.4404 0.4328 0.2999 0.2999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22669.80076300
-Hartree energ DENC = -37350.79194115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.86229057
PAW double counting = 34624.14804238 -33954.56470651
entropy T*S EENTRO = -0.07767881
eigenvalues EBANDS = -2603.46754759
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20890390 eV
energy without entropy = -443.13122509 energy(sigma->0) = -443.18301096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.1021603E-02 (-0.2577272E-03)
number of electron 325.9999819 magnetization
augmentation part 9.1464618 magnetization
Broyden mixing:
rms(total) = 0.33159E-01 rms(broyden)= 0.33002E-01
rms(prec ) = 0.35087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0075
2.4702 2.0315 2.0315 1.3363 1.3363 0.8950 0.8950 1.0178 0.7631 0.7631
0.6663 0.4400 0.4400 0.4338 0.2999 0.2999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22669.80076300
-Hartree energ DENC = -37350.42570048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.86502126
PAW double counting = 34622.36129668 -33952.77509262
entropy T*S EENTRO = -0.07430330
eigenvalues EBANDS = -2603.84378424
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20992550 eV
energy without entropy = -443.13562220 energy(sigma->0) = -443.18515774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.4325068E-02 (-0.5409295E-03)
number of electron 325.9999821 magnetization
augmentation part 9.1548505 magnetization
Broyden mixing:
rms(total) = 0.65843E-01 rms(broyden)= 0.64872E-01
rms(prec ) = 0.68982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0051
2.4399 2.4399 1.7893 1.7893 0.8974 0.8974 1.0045 1.0045 0.7786 0.7786
0.6779 0.6779 0.4398 0.4398 0.2999 0.2999 0.4323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22669.80076300
-Hartree energ DENC = -37350.00781448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.86298350
PAW double counting = 34632.54359564 -33962.96106202
entropy T*S EENTRO = -0.06476807
eigenvalues EBANDS = -2604.26982234
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21425057 eV
energy without entropy = -443.14948250 energy(sigma->0) = -443.19266121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2068651E-02 (-0.3968639E-03)
number of electron 325.9999820 magnetization
augmentation part 9.1525204 magnetization
Broyden mixing:
rms(total) = 0.15853E-01 rms(broyden)= 0.14997E-01
rms(prec ) = 0.16185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0146
2.7703 2.2884 1.5714 1.5714 1.4076 1.4076 0.8991 0.8991 0.7587 0.7587
0.6937 0.6937 0.6292 0.2999 0.2999 0.4401 0.4401 0.4334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22669.80076300
-Hartree energ DENC = -37350.01882899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.87313733
PAW double counting = 34618.09098645 -33948.50829374
entropy T*S EENTRO = -0.07089219
eigenvalues EBANDS = -2604.26092799
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21218192 eV
energy without entropy = -443.14128973 energy(sigma->0) = -443.18855119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3596039E-02 (-0.9299785E-04)
number of electron 325.9999820 magnetization
augmentation part 9.1453326 magnetization
Broyden mixing:
rms(total) = 0.15479E-01 rms(broyden)= 0.15169E-01
rms(prec ) = 0.16655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0688
2.8878 2.3504 2.3504 1.6407 1.6407 0.9015 0.9015 1.1477 0.7500 0.7500
0.8654 0.7996 0.7996 0.2999 0.2999 0.6095 0.4399 0.4399 0.4329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22669.80076300
-Hartree energ DENC = -37349.79729444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.88189192
PAW double counting = 34621.63542046 -33952.05617652
entropy T*S EENTRO = -0.07236672
eigenvalues EBANDS = -2604.48988986
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21577796 eV
energy without entropy = -443.14341124 energy(sigma->0) = -443.19165572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1354773E-02 (-0.7795617E-04)
number of electron 325.9999820 magnetization
augmentation part 9.1512568 magnetization
Broyden mixing:
rms(total) = 0.81937E-02 rms(broyden)= 0.80183E-02
rms(prec ) = 0.87044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1099
3.7525 2.3517 2.3517 1.6931 1.6931 0.9097 0.9097 1.0813 1.0813 0.8635
0.7866 0.7866 0.6993 0.6993 0.6254 0.2999 0.2999 0.4400 0.4400 0.4330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22669.80076300
-Hartree energ DENC = -37349.50859566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.87610442
PAW double counting = 34621.11921028 -33951.54198402
entropy T*S EENTRO = -0.07140611
eigenvalues EBANDS = -2604.77309885
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21713273 eV
energy without entropy = -443.14572662 energy(sigma->0) = -443.19333069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.6095581E-03 (-0.1456707E-04)
number of electron 325.9999820 magnetization
augmentation part 9.1535396 magnetization
Broyden mixing:
rms(total) = 0.10920E-01 rms(broyden)= 0.10896E-01
rms(prec ) = 0.11575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1675
4.8119 2.4827 2.4827 1.5860 1.5860 1.1809 1.1809 0.8974 0.8974 0.9157
0.9157 0.7942 0.7942 0.7297 0.7297 0.2999 0.2999 0.6199 0.4400 0.4400
0.4330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22669.80076300
-Hartree energ DENC = -37349.30395027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.86868312
PAW double counting = 34617.97408600 -33948.39627913
entropy T*S EENTRO = -0.07116317
eigenvalues EBANDS = -2604.97175605
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21774229 eV
energy without entropy = -443.14657912 energy(sigma->0) = -443.19402123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.2347169E-03 (-0.1113820E-04)
number of electron 325.9999820 magnetization
augmentation part 9.1531704 magnetization
Broyden mixing:
rms(total) = 0.54974E-02 rms(broyden)= 0.54591E-02
rms(prec ) = 0.57856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1931
5.2538 2.4027 2.4027 1.8711 1.8711 1.2302 1.2302 0.9015 0.9015 0.9396
0.9396 0.7480 0.7480 0.7639 0.7639 0.7535 0.2999 0.2999 0.4400 0.4400
0.4330 0.6149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22669.80076300
-Hartree energ DENC = -37349.20230584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.86876043
PAW double counting = 34617.95051502 -33948.37312207
entropy T*S EENTRO = -0.07146476
eigenvalues EBANDS = -2605.07299700
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21797701 eV
energy without entropy = -443.14651225 energy(sigma->0) = -443.19415542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.2574873E-03 (-0.7321466E-05)
number of electron 325.9999820 magnetization
augmentation part 9.1533061 magnetization
Broyden mixing:
rms(total) = 0.36281E-02 rms(broyden)= 0.34945E-02
rms(prec ) = 0.37635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2135
5.4794 2.4489 2.4489 1.9756 1.9756 1.2983 1.2983 0.9020 0.9020 0.9647
0.9647 0.7389 0.7389 0.7793 0.7793 0.8420 0.8420 0.2999 0.2999 0.4400
0.4400 0.6187 0.4330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22669.80076300
-Hartree energ DENC = -37349.20334063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.86968803
PAW double counting = 34618.64533369 -33949.06765193
entropy T*S EENTRO = -0.07223934
eigenvalues EBANDS = -2605.07266152
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21823449 eV
energy without entropy = -443.14599515 energy(sigma->0) = -443.19415471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1450899E-03 (-0.2836992E-05)
number of electron 325.9999820 magnetization
augmentation part 9.1528571 magnetization
Broyden mixing:
rms(total) = 0.69904E-02 rms(broyden)= 0.69497E-02
rms(prec ) = 0.73900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2503
6.2098 2.5092 2.0122 2.0122 1.8117 1.8117 1.3570 1.3570 0.9024 0.9024
0.9999 0.9999 0.7402 0.7402 0.7659 0.7659 0.7903 0.7903 0.2999 0.2999
0.4400 0.4400 0.4330 0.6169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22669.80076300
-Hartree energ DENC = -37349.21278572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.87227092
PAW double counting = 34619.26250512 -33949.68513984
entropy T*S EENTRO = -0.07277314
eigenvalues EBANDS = -2605.06509412
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21837958 eV
energy without entropy = -443.14560644 energy(sigma->0) = -443.19412187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.3271124E-04 (-0.7120866E-05)
number of electron 325.9999820 magnetization
augmentation part 9.1532857 magnetization
Broyden mixing:
rms(total) = 0.16944E-02 rms(broyden)= 0.15119E-02
rms(prec ) = 0.16515E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3021
6.7383 2.7319 2.6314 2.6314 1.6939 1.6939 1.3115 1.3115 0.9025 0.9025
0.9700 0.9700 0.9552 0.7360 0.7360 0.7678 0.7678 0.8419 0.2999 0.2999
0.4400 0.4400 0.4330 0.7354 0.6115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22669.80076300
-Hartree energ DENC = -37349.15572340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.87076719
PAW double counting = 34619.84495364 -33950.26691661
entropy T*S EENTRO = -0.07225088
eigenvalues EBANDS = -2605.12187944
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21841229 eV
energy without entropy = -443.14616141 energy(sigma->0) = -443.19432867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.7502979E-04 (-0.7181472E-06)
number of electron 325.9999820 magnetization
augmentation part 9.1532294 magnetization
Broyden mixing:
rms(total) = 0.89452E-03 rms(broyden)= 0.88948E-03
rms(prec ) = 0.99841E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3170
7.0459 3.1266 2.3658 2.3658 1.8215 1.8215 1.3779 1.3779 0.9028 0.9028
1.0182 1.0182 1.0175 0.9902 0.7366 0.7366 0.7673 0.7673 0.2999 0.2999
0.4400 0.4400 0.4330 0.8054 0.7501 0.6131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22669.80076300
-Hartree energ DENC = -37349.11908114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.86938675
PAW double counting = 34619.41995087 -33949.84149444
entropy T*S EENTRO = -0.07224474
eigenvalues EBANDS = -2605.15764184
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21848732 eV
energy without entropy = -443.14624259 energy(sigma->0) = -443.19440575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1676198E-04 (-0.2555665E-06)
number of electron 325.9999820 magnetization
augmentation part 9.1531878 magnetization
Broyden mixing:
rms(total) = 0.57229E-03 rms(broyden)= 0.56932E-03
rms(prec ) = 0.65248E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3406
7.3482 3.1019 2.3795 2.3795 2.0625 2.0625 1.3059 1.3059 0.9025 0.9025
1.1663 1.1663 1.0308 1.0308 0.7385 0.7385 0.7657 0.7657 0.2999 0.2999
0.4400 0.4400 0.9311 0.4330 0.7927 0.7927 0.6133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22669.80076300
-Hartree energ DENC = -37349.10155460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.86937435
PAW double counting = 34619.46531107 -33949.88700699
entropy T*S EENTRO = -0.07223207
eigenvalues EBANDS = -2605.17503306
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21850409 eV
energy without entropy = -443.14627202 energy(sigma->0) = -443.19442673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1182510E-04 (-0.2359847E-06)
number of electron 325.9999820 magnetization
augmentation part 9.1528479 magnetization
Broyden mixing:
rms(total) = 0.58485E-03 rms(broyden)= 0.57919E-03
rms(prec ) = 0.61559E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3473
7.4463 3.3813 2.4163 2.4163 1.8202 1.8202 1.4638 1.4638 1.2729 1.2729
0.9025 0.9025 1.0285 1.0285 0.7370 0.7370 0.7700 0.7700 0.2999 0.2999
0.4400 0.4400 1.0387 0.9630 0.4330 0.7730 0.7730 0.6127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22669.80076300
-Hartree energ DENC = -37349.08903086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.86980038
PAW double counting = 34619.54352371 -33949.96541442
entropy T*S EENTRO = -0.07220833
eigenvalues EBANDS = -2605.18782359
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21851591 eV
energy without entropy = -443.14630758 energy(sigma->0) = -443.19444647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.6341830E-05 (-0.8863564E-07)
number of electron 325.9999820 magnetization
augmentation part 9.1528479 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22669.80076300
-Hartree energ DENC = -37349.08653329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.87004852
PAW double counting = 34619.97231298 -33950.39432682
entropy T*S EENTRO = -0.07215822
eigenvalues EBANDS = -2605.19050263
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21852225 eV
energy without entropy = -443.14636403 energy(sigma->0) = -443.19446951
--------------------------------------------------------------------------------------------------------
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 -89.8795 2 -89.9127 3 -89.8772 4 -89.8847 5 -90.0156
6 -90.0112 7 -89.7350 8 -90.2159 9 -89.7461 10 -90.2078
11 -90.6677 12 -89.8512 13 -89.8938 14 -89.8622 15 -89.9457
16 -89.9972 17 -90.0713 18 -89.8685 19 -90.2037 20 -89.8943
21 -90.2138 22 -89.8780 23 -89.9227 24 -89.8809 25 -89.8787
26 -90.1216 27 -90.0258 28 -89.7230 29 -90.2175 30 -89.7390
31 -90.2112 32 -89.8533 33 -89.8961 34 -89.8577 35 -89.9371
36 -89.9841 37 -90.1459 38 -89.8983 39 -90.2035 40 -89.9033
41 -90.2140 42 -90.5232 43 -76.6296 44 -76.8155 45 -76.9900
46 -76.9935 47 -76.7268 48 -76.0495 49 -76.9935 50 -76.9937
51 -76.4703 52 -76.7941 53 -76.9865 54 -76.9935 55 -76.7609
56 -76.6824 57 -76.9944 58 -76.9879 59 -39.9975 60 -40.2959
61 -40.3282 62 -39.9033 63 -40.6049 64 -40.3253 65 -40.3007
66 -40.2866 67 -39.9196 68 -40.3035 69 -40.3253 70 -39.9005
71 -40.3277 72 -40.2947 73 -36.2750 74 -68.8152 75 -80.7723
76 -80.4914 77 -80.5595 78 -81.0351 79 -77.4702 80 -78.2440
E-fermi : -0.9197 XC(G=0): -5.5472 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3466 2.00000
2 -25.1278 2.00000
3 -24.5815 2.00000
4 -24.5251 2.00000
5 -21.7335 2.00000
6 -21.6902 2.00000
7 -21.5854 2.00000
8 -21.3869 2.00000
9 -21.2031 2.00000
10 -21.2027 2.00000
11 -21.1994 2.00000
12 -21.1967 2.00000
13 -21.0223 2.00000
14 -20.9606 2.00000
15 -20.7639 2.00000
16 -20.7495 2.00000
17 -20.7028 2.00000
18 -20.6888 2.00000
19 -20.5876 2.00000
20 -20.4768 2.00000
21 -20.4242 2.00000
22 -20.2366 2.00000
23 -15.8367 2.00000
24 -12.4010 2.00000
25 -11.7190 2.00000
26 -11.4049 2.00000
27 -11.3234 2.00000
28 -10.9749 2.00000
29 -10.9601 2.00000
30 -10.7670 2.00000
31 -10.6436 2.00000
32 -10.4656 2.00000
33 -10.4542 2.00000
34 -10.3350 2.00000
35 -10.3285 2.00000
36 -10.2270 2.00000
37 -10.2113 2.00000
38 -10.1023 2.00000
39 -10.0649 2.00000
40 -10.0593 2.00000
41 -9.7480 2.00000
42 -9.6987 2.00000
43 -9.6563 2.00000
44 -9.6347 2.00000
45 -9.5100 2.00000
46 -9.3386 2.00000
47 -9.2865 2.00000
48 -9.1836 2.00000
49 -9.1047 2.00000
50 -8.9004 2.00000
51 -8.8605 2.00000
52 -8.7384 2.00000
53 -8.7015 2.00000
54 -8.4956 2.00000
55 -8.3676 2.00000
56 -8.1541 2.00000
57 -8.0980 2.00000
58 -7.9822 2.00000
59 -7.8398 2.00000
60 -7.8192 2.00000
61 -7.6998 2.00000
62 -7.6615 2.00000
63 -7.6163 2.00000
64 -7.5324 2.00000
65 -7.1685 2.00000
66 -7.0926 2.00000
67 -7.0528 2.00000
68 -7.0197 2.00000
69 -6.9670 2.00000
70 -6.9430 2.00000
71 -6.9007 2.00000
72 -6.8804 2.00000
73 -6.8229 2.00000
74 -6.7356 2.00000
75 -6.6837 2.00000
76 -6.5837 2.00000
77 -6.4743 2.00000
78 -6.3543 2.00000
79 -6.3249 2.00000
80 -6.2556 2.00000
81 -5.9940 2.00000
82 -5.8571 2.00000
83 -5.8136 2.00000
84 -5.7644 2.00000
85 -5.7421 2.00000
86 -5.7220 2.00000
87 -5.6554 2.00000
88 -5.6176 2.00000
89 -5.5816 2.00000
90 -5.5322 2.00000
91 -5.3663 2.00000
92 -5.3542 2.00000
93 -5.2079 2.00000
94 -5.1487 2.00000
95 -5.0944 2.00000
96 -5.0227 2.00000
97 -5.0169 2.00000
98 -5.0061 2.00000
99 -4.9159 2.00000
100 -4.8773 2.00000
101 -4.7972 2.00000
102 -4.7653 2.00000
103 -4.7298 2.00000
104 -4.7210 2.00000
105 -4.6722 2.00000
106 -4.6559 2.00000
107 -4.6528 2.00000
108 -4.5670 2.00000
109 -4.5225 2.00000
110 -4.5008 2.00000
111 -4.4759 2.00000
112 -4.4584 2.00000
113 -4.4109 2.00000
114 -4.3751 2.00000
115 -4.3276 2.00000
116 -4.2025 2.00000
117 -4.1750 2.00000
118 -4.1436 2.00000
119 -4.1376 2.00000
120 -4.0827 2.00000
121 -3.9716 2.00000
122 -3.8983 2.00000
123 -3.7728 2.00000
124 -3.7585 2.00000
125 -3.7305 2.00000
126 -3.6859 2.00000
127 -3.6191 2.00000
128 -3.5461 2.00000
129 -3.5174 2.00000
130 -3.4847 2.00000
131 -3.4619 2.00000
132 -3.3819 2.00000
133 -3.3175 2.00000
134 -3.2300 2.00000
135 -3.1685 2.00000
136 -2.7373 2.00000
137 -2.6668 2.00000
138 -2.6460 2.00000
139 -2.5646 2.00000
140 -2.4896 2.00000
141 -2.3691 2.00000
142 -2.3494 2.00000
143 -2.3420 2.00000
144 -2.3308 2.00000
145 -2.2766 2.00000
146 -2.2664 2.00000
147 -2.2654 2.00000
148 -2.1922 2.00000
149 -2.1645 2.00000
150 -2.1382 2.00000
151 -2.1245 2.00000
152 -1.9992 2.00000
153 -1.9814 2.00000
154 -1.9440 2.00000
155 -1.8448 2.00000
156 -1.7684 2.00000
157 -1.6850 2.00000
158 -1.4732 2.00065
159 -1.4028 2.00336
160 -1.2622 2.03604
161 -1.0202 1.74297
162 -0.9938 1.58170
163 -0.9131 0.94391
164 -0.6990 -0.06562
165 0.2670 -0.00000
166 0.5915 -0.00000
167 0.5996 -0.00000
168 0.6669 -0.00000
169 0.6692 -0.00000
170 0.6756 -0.00000
171 0.8416 -0.00000
172 0.8729 -0.00000
173 0.9241 -0.00000
174 0.9542 -0.00000
175 1.0238 -0.00000
176 1.1675 -0.00000
177 1.1921 -0.00000
178 1.3375 -0.00000
179 1.5064 -0.00000
180 1.5540 -0.00000
181 1.6494 -0.00000
182 1.6648 -0.00000
183 2.0361 -0.00000
184 2.0440 -0.00000
185 2.1060 -0.00000
186 2.1799 -0.00000
187 2.2103 -0.00000
188 2.2417 -0.00000
189 2.3667 -0.00000
190 2.3966 -0.00000
191 2.4325 -0.00000
192 2.4488 -0.00000
193 2.4823 -0.00000
194 2.5107 -0.00000
195 2.5115 -0.00000
196 2.7677 -0.00000
197 2.7743 -0.00000
198 2.8493 -0.00000
199 2.9491 -0.00000
200 3.1177 -0.00000
201 3.1434 -0.00000
202 3.1462 -0.00000
203 3.1548 -0.00000
204 3.1696 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3454 2.00000
2 -25.1277 2.00000
3 -24.5812 2.00000
4 -24.5244 2.00000
5 -21.5766 2.00000
6 -21.5746 2.00000
7 -21.5434 2.00000
8 -21.5416 2.00000
9 -21.4213 2.00000
10 -21.3999 2.00000
11 -21.3864 2.00000
12 -20.8844 2.00000
13 -20.8823 2.00000
14 -20.8445 2.00000
15 -20.8416 2.00000
16 -20.7441 2.00000
17 -20.6963 2.00000
18 -20.6041 2.00000
19 -20.5947 2.00000
20 -20.5537 2.00000
21 -20.4760 2.00000
22 -20.2378 2.00000
23 -15.8359 2.00000
24 -11.8728 2.00000
25 -11.8663 2.00000
26 -11.2417 2.00000
27 -11.2298 2.00000
28 -11.0142 2.00000
29 -10.9807 2.00000
30 -10.8618 2.00000
31 -10.8555 2.00000
32 -10.7593 2.00000
33 -10.6679 2.00000
34 -10.5701 2.00000
35 -10.5477 2.00000
36 -10.3771 2.00000
37 -10.3299 2.00000
38 -10.3194 2.00000
39 -10.2792 2.00000
40 -9.7634 2.00000
41 -9.7384 2.00000
42 -9.7042 2.00000
43 -9.6041 2.00000
44 -9.5780 2.00000
45 -9.4517 2.00000
46 -9.4185 2.00000
47 -9.4155 2.00000
48 -9.3404 2.00000
49 -9.2767 2.00000
50 -8.7427 2.00000
51 -8.7005 2.00000
52 -8.6804 2.00000
53 -8.4910 2.00000
54 -8.4835 2.00000
55 -8.3896 2.00000
56 -8.3002 2.00000
57 -8.0765 2.00000
58 -7.9599 2.00000
59 -7.8153 2.00000
60 -7.5667 2.00000
61 -7.5610 2.00000
62 -7.4995 2.00000
63 -7.4528 2.00000
64 -7.3787 2.00000
65 -7.3142 2.00000
66 -7.1409 2.00000
67 -6.9516 2.00000
68 -6.9064 2.00000
69 -6.8716 2.00000
70 -6.8502 2.00000
71 -6.6979 2.00000
72 -6.6638 2.00000
73 -6.4875 2.00000
74 -6.4286 2.00000
75 -6.3859 2.00000
76 -6.1023 2.00000
77 -6.0556 2.00000
78 -6.0035 2.00000
79 -5.9452 2.00000
80 -5.9003 2.00000
81 -5.8686 2.00000
82 -5.8164 2.00000
83 -5.7468 2.00000
84 -5.6901 2.00000
85 -5.6278 2.00000
86 -5.6090 2.00000
87 -5.5203 2.00000
88 -5.4743 2.00000
89 -5.4410 2.00000
90 -5.4167 2.00000
91 -5.3927 2.00000
92 -5.3641 2.00000
93 -5.2882 2.00000
94 -5.2533 2.00000
95 -5.2102 2.00000
96 -5.1262 2.00000
97 -5.0375 2.00000
98 -5.0256 2.00000
99 -4.9908 2.00000
100 -4.9609 2.00000
101 -4.9423 2.00000
102 -4.9273 2.00000
103 -4.8629 2.00000
104 -4.8577 2.00000
105 -4.7702 2.00000
106 -4.7134 2.00000
107 -4.6934 2.00000
108 -4.5979 2.00000
109 -4.5747 2.00000
110 -4.5342 2.00000
111 -4.5230 2.00000
112 -4.4817 2.00000
113 -4.4565 2.00000
114 -4.3681 2.00000
115 -4.3396 2.00000
116 -4.2963 2.00000
117 -4.2539 2.00000
118 -4.1893 2.00000
119 -4.1644 2.00000
120 -4.0512 2.00000
121 -4.0437 2.00000
122 -3.9937 2.00000
123 -3.9329 2.00000
124 -3.9217 2.00000
125 -3.8550 2.00000
126 -3.8068 2.00000
127 -3.7298 2.00000
128 -3.6960 2.00000
129 -3.5911 2.00000
130 -3.4834 2.00000
131 -3.4176 2.00000
132 -3.3920 2.00000
133 -3.3682 2.00000
134 -3.3373 2.00000
135 -3.2830 2.00000
136 -3.2594 2.00000
137 -3.1283 2.00000
138 -3.1191 2.00000
139 -3.1042 2.00000
140 -3.0280 2.00000
141 -2.9295 2.00000
142 -2.8615 2.00000
143 -2.7376 2.00000
144 -2.6874 2.00000
145 -2.6334 2.00000
146 -2.3612 2.00000
147 -2.3570 2.00000
148 -2.2610 2.00000
149 -2.2496 2.00000
150 -2.2092 2.00000
151 -2.1782 2.00000
152 -2.1567 2.00000
153 -2.0743 2.00000
154 -2.0695 2.00000
155 -1.9790 2.00000
156 -1.9570 2.00000
157 -1.9206 2.00000
158 -1.8968 2.00000
159 -1.8615 2.00000
160 -1.7327 2.00000
161 -1.7174 2.00000
162 -1.4007 2.00350
163 -0.9983 1.61160
164 -0.9181 0.98593
165 0.3415 -0.00000
166 0.3468 -0.00000
167 0.8042 -0.00000
168 0.8048 -0.00000
169 1.5113 -0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
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Hartree 33037.32116-27777.98115 32089.79456 76.88094 -56.43990 -35.97629
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Total -0.6871196 -26.1070718 -19.8501279 -1.6920636 0.9611366 -2.0823194
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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0.259E+02 0.621E+03 0.501E+02 -.495E+02 -.642E+03 -.563E+02 0.236E+02 0.210E+02 0.619E+01 0.139E-04 -.352E-03 -.719E-05
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0.261E+02 0.624E+03 0.506E+02 -.499E+02 -.645E+03 -.570E+02 0.238E+02 0.210E+02 0.642E+01 0.957E-05 -.102E-02 -.899E-05
0.260E+02 0.620E+03 -.504E+02 -.497E+02 -.640E+03 0.564E+02 0.237E+02 0.207E+02 -.595E+01 0.101E-04 -.543E-03 0.341E-03
0.404E+02 -.862E+02 0.309E+02 -.455E+02 0.872E+02 -.353E+02 0.509E+01 -.946E+00 0.447E+01 -.313E-04 0.252E-03 0.131E-04
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0.409E+02 -.849E+02 -.288E+02 -.460E+02 0.860E+02 0.332E+02 0.504E+01 -.104E+01 -.442E+01 0.260E-04 0.264E-03 0.339E-04
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0.374E+02 -.827E+02 0.288E+02 -.424E+02 0.837E+02 -.331E+02 0.511E+01 -.956E+00 0.432E+01 -.221E-04 0.284E-03 0.142E-04
-.412E+02 0.109E+03 -.310E+02 0.465E+02 -.110E+03 0.357E+02 -.528E+01 0.832E+00 -.468E+01 0.192E-04 -.705E-04 0.381E-04
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.529E+01 0.871E+00 0.471E+01 0.131E-04 -.159E-03 -.541E-04
0.340E+02 -.843E+02 -.330E+02 -.389E+02 0.852E+02 0.374E+02 0.495E+01 -.933E+00 -.441E+01 -.302E-04 0.269E-03 0.562E-04
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-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.352E+02 -.527E+01 0.842E+00 0.466E+01 0.112E-04 -.766E-04 0.323E-04
0.166E+02 -.995E+02 -.208E+02 -.170E+02 0.101E+03 0.212E+02 -.524E-01 -.305E+00 0.210E+00 0.112E-03 0.952E-03 -.142E-03
0.253E+02 -.468E+03 -.418E+02 -.286E+02 0.477E+03 0.443E+02 0.311E+01 -.888E+01 -.273E+01 0.323E-03 0.331E-02 -.572E-03
-.213E+03 -.755E+03 -.694E+02 0.257E+03 0.770E+03 0.624E+02 -.432E+02 -.142E+02 0.696E+01 -.879E-03 0.290E-02 -.128E-02
0.534E+01 -.753E+03 0.350E+03 -.199E+01 0.773E+03 -.393E+03 -.316E+01 -.201E+02 0.439E+02 0.847E-03 0.267E-02 0.200E-02
0.505E+02 -.781E+03 -.335E+03 -.625E+02 0.799E+03 0.379E+03 0.120E+02 -.174E+02 -.438E+02 -.288E-03 0.260E-02 -.207E-02
0.204E+03 -.738E+03 0.292E+02 -.244E+03 0.750E+03 -.187E+02 0.396E+02 -.116E+02 -.104E+02 0.800E-03 0.289E-02 0.526E-03
0.841E+02 -.841E+03 -.124E+03 -.860E+02 0.862E+03 0.127E+03 0.171E+01 -.228E+02 -.231E+01 0.101E-02 -.371E-03 -.130E-02
-.178E+03 -.814E+03 0.245E+03 0.181E+03 0.820E+03 -.250E+03 -.312E+01 -.603E+01 0.359E+01 -.187E-02 0.200E-02 0.353E-02
-----------------------------------------------------------------------------------------------
-.884E+02 0.229E+02 0.267E+02 0.114E-12 -.796E-12 0.853E-13 0.884E+02 -.229E+02 -.266E+02 0.350E-03 0.291E-01 0.500E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50179 7.77982 0.68207 0.000263 -0.000242 -0.007275
6.50523 9.75482 4.81810 0.004834 -0.009846 0.008240
0.75356 7.77694 2.09086 -0.000335 -0.005561 0.008084
0.75581 9.70475 3.44431 -0.004039 -0.000954 -0.007163
6.56380 13.70953 4.72468 -0.005438 0.252771 0.221179
0.79033 13.60838 3.32749 0.004904 0.007313 -0.052700
6.49925 11.61072 0.71249 -0.006883 -0.020862 0.021514
6.47404 5.80794 4.79142 0.005453 0.010561 -0.001973
0.75976 11.60777 2.08771 0.000430 -0.000034 -0.003099
0.72617 5.78996 3.40266 0.003424 0.005944 0.002024
2.59937 16.65425 5.68224 0.186505 0.154605 -0.277509
6.50355 7.79352 6.11771 0.003837 -0.003478 -0.004400
6.50742 9.71891 10.17645 -0.001454 0.006572 0.010807
0.75520 7.80763 7.51998 0.001929 -0.007875 0.009983
0.76334 9.78871 8.80410 -0.003970 -0.037031 0.004295
6.51718 13.59776 10.29358 -0.213075 0.038996 0.049521
0.75606 13.63959 8.95059 0.123790 2.398364 -1.052416
6.51675 11.75271 6.08812 -0.017578 -0.001273 0.005908
6.47438 5.78846 10.21637 0.004530 0.006261 -0.008032
0.76316 11.77183 7.49865 -0.023259 -0.138870 -0.075646
0.72736 5.81250 8.83150 0.006054 0.004940 0.002898
2.66947 7.77955 0.68306 0.000518 -0.003258 -0.008874
2.67604 9.74368 4.81183 -0.012380 -0.001007 0.010433
4.58591 7.78098 2.08960 0.000245 -0.003611 0.012559
4.59278 9.70989 3.44307 0.000417 -0.001769 0.005634
2.70511 13.64807 4.69430 0.028261 0.403445 0.227572
4.64351 13.65189 3.35636 0.014324 -0.021048 -0.116265
2.68967 11.60709 0.72517 0.005419 -0.004513 0.014932
2.64234 5.80200 4.79036 0.004148 0.009990 -0.002876
4.60181 11.63507 2.12084 0.009419 -0.047767 -0.040152
4.55847 5.79292 3.40197 0.004055 0.008416 0.004458
2.66894 7.78666 6.11714 0.003625 -0.002456 -0.009246
2.67967 9.71969 10.18038 -0.002022 0.008517 0.016783
4.58604 7.79873 7.51480 0.003021 -0.002845 0.008879
4.59311 9.77226 8.80244 -0.001075 0.001242 -0.013665
2.68252 13.59190 10.30978 0.042516 0.069405 -0.013784
4.58551 13.67482 8.91486 -0.036270 0.119414 -0.001476
2.68272 11.72948 6.09640 0.004878 0.029160 0.025020
2.64258 5.78834 10.21749 0.005682 0.004577 -0.007873
4.60033 11.75580 7.49761 0.001729 0.017278 0.016710
4.55806 5.80775 8.83126 0.006454 0.005824 0.001494
4.61416 16.71489 8.04091 0.077050 0.081516 -0.099926
2.68067 15.00094 5.66238 0.318672 0.254829 -0.332486
0.86011 14.93073 2.28895 -0.025192 -0.017813 0.011748
2.55861 4.50423 5.86391 -0.000428 -0.002505 0.006167
0.64130 4.48237 2.34089 -0.003688 -0.006837 -0.008733
2.77289 14.91628 0.50155 -0.010430 -0.064204 -0.002206
0.91239 15.19551 8.19263 1.777944 -3.396886 1.713423
2.55787 4.48367 0.44534 -0.004303 -0.005214 0.005209
0.64368 4.52702 7.74358 -0.004669 -0.007991 -0.007573
6.54241 15.05002 5.70841 -0.005286 -0.169073 -0.168427
4.71436 14.93712 2.27272 -0.069934 -0.021386 0.083014
6.38939 4.51221 5.86749 -0.001677 -0.002390 0.005069
4.47520 4.48583 2.33951 -0.002746 -0.002847 -0.006304
6.60680 14.93012 0.47707 0.010116 -0.039922 0.008476
4.54225 15.07684 8.04688 0.012063 -0.073625 0.068840
6.39058 4.48415 0.44460 -0.003607 -0.003641 0.006275
4.47388 4.52027 7.74574 -0.002907 -0.008385 -0.007693
0.09407 15.03410 1.63713 0.012146 -0.000644 0.010262
7.14964 4.42771 6.51969 0.003180 -0.004981 -0.001909
1.39974 4.39190 1.68920 0.003542 -0.005178 -0.000614
2.00778 15.03299 1.15371 0.023663 0.008587 -0.036726
0.34656 15.85667 7.84844 -1.692523 1.145688 -0.517489
7.14835 4.39498 1.09752 0.004668 -0.006850 -0.001132
1.40518 4.43585 7.09392 0.005254 -0.007655 -0.002515
7.24606 15.73535 5.68958 -0.078457 -0.063209 -0.097765
3.93495 15.04291 1.63356 0.032389 -0.008661 0.047930
3.31773 4.41897 6.51690 0.005975 -0.004954 -0.001173
5.23312 4.39558 1.68698 0.003503 -0.004794 0.000793
5.84395 15.03315 1.13758 0.017592 0.012614 -0.035677
3.31656 4.39416 1.09689 0.003648 -0.005334 0.000907
5.23489 4.43316 7.09472 0.004524 -0.008154 -0.000674
3.43604 18.71060 6.98551 -0.452979 1.351661 0.593100
3.55586 17.39007 6.89227 -0.218281 0.122271 -0.285909
6.14872 17.10570 7.81485 0.028349 0.011931 -0.011740
2.69999 17.23389 4.18623 0.191910 -0.477532 0.524105
4.23775 17.23907 9.49552 0.009859 -0.010388 0.104510
1.05763 16.90797 6.04290 -0.710303 0.211751 0.041599
3.27929 19.95505 7.21792 -0.110825 -1.646123 0.149350
4.37158 18.87145 5.63134 0.699299 -0.372967 -0.738608
-----------------------------------------------------------------------------------
total drift: 0.001583 -0.004434 0.042174
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.2185222526 eV
energy without entropy= -443.1463640331 energy(sigma->0) = -443.19446951
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.927 0.061 1.711
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.704 0.920 0.161 1.786
6 0.709 0.930 0.152 1.791
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.149 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.917 0.149 1.772
11 0.624 0.933 0.464 2.021
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.724 0.922 0.060 1.705
16 0.710 0.929 0.153 1.792
17 0.704 0.886 0.138 1.729
18 0.726 0.920 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.921 0.056 1.703
21 0.706 0.915 0.149 1.771
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.718
26 0.705 0.914 0.162 1.781
27 0.710 0.923 0.151 1.784
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.149 1.770
30 0.726 0.937 0.059 1.722
31 0.706 0.916 0.149 1.771
32 0.725 0.926 0.057 1.709
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.926 0.153 1.788
37 0.704 0.912 0.166 1.781
38 0.725 0.922 0.056 1.703
39 0.706 0.918 0.149 1.773
40 0.725 0.918 0.055 1.699
41 0.706 0.916 0.149 1.771
42 0.627 0.953 0.486 2.067
43 1.238 2.955 0.005 4.199
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.189
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.235 2.951 0.009 4.195
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.938 0.010 4.192
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.248 2.933 0.009 4.190
56 1.237 2.968 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.136 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 0.136 0.006 0.000 0.142
63 0.159 0.007 0.001 0.167
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
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 0.097 0.004 0.000 0.101
74 0.994 2.112 0.007 3.113
75 1.473 3.753 0.005 5.232
76 1.476 3.740 0.006 5.221
77 1.475 3.750 0.006 5.230
78 1.471 3.765 0.005 5.241
79 1.484 3.638 0.002 5.124
80 1.499 3.580 0.001 5.081
--------------------------------------------------
tot 61.79 110.25 4.96 177.00
total amount of memory used by VASP MPI-rank0 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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): 867.443
User time (sec): 865.503
System time (sec): 1.940
Elapsed time (sec): 867.481
Maximum memory used (kb): 1601032.
Average memory used (kb): N/A
Minor page faults: 191148
Major page faults: 0
Voluntary context switches: 10344