./iterations/neb0_image06_iter62_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 22:03:45
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.38 19 2.38
2 0.850 0.385 0.445- 25 2.35 4 2.35 12 2.35 18 2.36
3 0.099 0.308 0.193- 4 2.36 22 2.37 1 2.37 10 2.38
4 0.099 0.384 0.319- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.856 0.540 0.437- 51 1.68 6 2.35 27 2.35 18 2.37
6 0.102 0.537 0.307- 44 1.69 9 2.35 5 2.35 26 2.35
7 0.851 0.459 0.064- 13 2.34 30 2.35 9 2.35 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 28 2.35 7 2.35
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.319 0.656 0.522- 76 1.58 78 1.60 43 1.61 74 1.76
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 15 2.35 35 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.35 33 2.36 14 2.36 20 2.38
16 0.852 0.538 0.948- 55 1.69 17 2.34 37 2.35 7 2.37
17 0.107 0.542 0.828- 48 1.67 36 2.33 16 2.34 20 2.40
18 0.851 0.463 0.564- 2 2.36 20 2.37 40 2.37 5 2.37
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.693- 38 2.37 18 2.37 15 2.38 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.37 24 2.38 39 2.38
23 0.349 0.386 0.444- 4 2.35 32 2.35 25 2.35 38 2.36
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.39
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.538 0.430- 43 1.68 6 2.35 27 2.36 38 2.39
27 0.609 0.538 0.309- 52 1.69 5 2.35 26 2.36 30 2.36
28 0.352 0.458 0.069- 33 2.34 36 2.34 30 2.35 9 2.35
29 0.345 0.230 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.604 0.459 0.193- 25 2.34 28 2.35 7 2.35 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 35 2.35 15 2.36 22 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.386 0.813- 33 2.35 13 2.36 34 2.36 40 2.37
36 0.354 0.536 0.954- 47 1.69 17 2.33 28 2.34 37 2.35
37 0.599 0.539 0.824- 56 1.67 36 2.35 16 2.35 40 2.39
38 0.349 0.463 0.564- 23 2.36 40 2.37 20 2.37 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.691- 38 2.37 18 2.37 35 2.37 37 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.600 0.659 0.738- 77 1.58 75 1.59 56 1.61 74 1.77
43 0.348 0.593 0.516- 11 1.61 26 1.68
44 0.110 0.590 0.212- 59 1.01 6 1.69
45 0.335 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.365 0.589 0.047- 62 1.01 36 1.69
48 0.142 0.601 0.763- 63 0.97 17 1.67
49 0.335 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.858 0.592 0.534- 66 0.97 5 1.68
52 0.614 0.591 0.214- 67 1.02 27 1.69
53 0.835 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.860 0.591 0.044- 70 1.01 16 1.69
56 0.592 0.595 0.743- 42 1.61 37 1.67
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.044 0.619 0.725- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.933 0.622 0.515- 51 0.97
67 0.513 0.594 0.153- 52 1.02
68 0.434 0.175 0.601- 45 1.01
69 0.684 0.174 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.429 0.756 0.658- 79 0.96
74 0.479 0.686 0.614- 80 1.47 11 1.76 42 1.77
75 0.794 0.679 0.716- 42 1.59
76 0.320 0.682 0.390- 11 1.58
77 0.529 0.684 0.862- 42 1.58
78 0.128 0.669 0.574- 11 1.60
79 0.427 0.793 0.669- 73 0.96
80 0.614 0.697 0.521- 74 1.47
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)
0.849318680 0.307790580 0.063255470
0.849732030 0.385178520 0.444527470
0.099358590 0.307628240 0.192736800
0.099297850 0.383650220 0.318502140
0.856479060 0.539777700 0.437139190
0.101722860 0.537137220 0.307017190
0.851176970 0.459198910 0.064116760
0.845418810 0.229837850 0.442090840
0.099232350 0.458528290 0.192264960
0.095311040 0.229162390 0.314121980
0.318971240 0.655951870 0.522144720
0.849635540 0.308039840 0.565254100
0.850231430 0.384260750 0.938305930
0.099725390 0.309278720 0.693908740
0.100115190 0.387642680 0.812128730
0.852075960 0.538381900 0.947561170
0.107068780 0.541803890 0.828335960
0.851118730 0.463386980 0.563760800
0.845480980 0.229111360 0.942463880
0.099797710 0.466458650 0.693371720
0.095705140 0.230279290 0.814938320
0.349186150 0.307644830 0.063223460
0.349280400 0.385614870 0.444194920
0.599120810 0.307973570 0.192908090
0.599979910 0.384138220 0.318682240
0.354217580 0.538050990 0.430339590
0.609152220 0.538151740 0.308500090
0.351975610 0.457889530 0.069061650
0.345265980 0.229934620 0.441939540
0.603785950 0.459100200 0.192683920
0.595347340 0.229387400 0.314211940
0.348913510 0.308337730 0.564459350
0.349454450 0.384150670 0.939201240
0.598865860 0.308439010 0.693109070
0.599365050 0.386221240 0.812840700
0.353904090 0.536006480 0.953669520
0.599383340 0.539445290 0.823951910
0.348931130 0.463253390 0.564456110
0.345551910 0.229062130 0.942619170
0.600034470 0.464145790 0.691445640
0.595364110 0.229802510 0.814814120
0.599642440 0.658914670 0.738252890
0.348452440 0.593227940 0.515683490
0.110416000 0.590137230 0.212359630
0.334767230 0.178368380 0.540628380
0.084427740 0.177293970 0.216226790
0.365355290 0.589135260 0.047452580
0.142427650 0.600707570 0.763161490
0.334547790 0.177364120 0.040895120
0.084776310 0.179338740 0.714490100
0.858332960 0.591647100 0.533522440
0.613554640 0.591179310 0.214011100
0.834546040 0.178302530 0.540872210
0.584744590 0.177600970 0.216083510
0.859995720 0.590611800 0.044260890
0.592291680 0.595425140 0.742783800
0.834618010 0.177382440 0.040701390
0.584729370 0.178724960 0.714778070
0.011658870 0.593209690 0.150787380
0.933563440 0.175300380 0.601346030
0.183223660 0.173921670 0.155808490
0.263929580 0.593921250 0.105798720
0.044032580 0.618714130 0.724742580
0.933462770 0.174028260 0.101098770
0.184065780 0.175853480 0.654352810
0.932549260 0.621727060 0.514939490
0.513334350 0.593778460 0.152991330
0.433811130 0.175027780 0.600942710
0.683580550 0.174265740 0.155663200
0.760939740 0.594249990 0.105449570
0.433387180 0.174096280 0.101321540
0.683887090 0.175483640 0.654438490
0.428663370 0.756004230 0.657719740
0.479453320 0.686042790 0.614271830
0.793523020 0.679063760 0.716287550
0.319759330 0.682120910 0.389681480
0.528950060 0.684092300 0.862131690
0.128218350 0.668862820 0.574197200
0.426557920 0.793442910 0.668566730
0.613811250 0.696628540 0.521290950
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)
0.84931868 0.30779058 0.06325547
0.84973203 0.38517852 0.44452747
0.09935859 0.30762824 0.19273680
0.09929785 0.38365022 0.31850214
0.85647906 0.53977770 0.43713919
0.10172286 0.53713722 0.30701719
0.85117697 0.45919891 0.06411676
0.84541881 0.22983785 0.44209084
0.09923235 0.45852829 0.19226496
0.09531104 0.22916239 0.31412198
0.31897124 0.65595187 0.52214472
0.84963554 0.30803984 0.56525410
0.85023143 0.38426075 0.93830593
0.09972539 0.30927872 0.69390874
0.10011519 0.38764268 0.81212873
0.85207596 0.53838190 0.94756117
0.10706878 0.54180389 0.82833596
0.85111873 0.46338698 0.56376080
0.84548098 0.22911136 0.94246388
0.09979771 0.46645865 0.69337172
0.09570514 0.23027929 0.81493832
0.34918615 0.30764483 0.06322346
0.34928040 0.38561487 0.44419492
0.59912081 0.30797357 0.19290809
0.59997991 0.38413822 0.31868224
0.35421758 0.53805099 0.43033959
0.60915222 0.53815174 0.30850009
0.35197561 0.45788953 0.06906165
0.34526598 0.22993462 0.44193954
0.60378595 0.45910020 0.19268392
0.59534734 0.22938740 0.31421194
0.34891351 0.30833773 0.56445935
0.34945445 0.38415067 0.93920124
0.59886586 0.30843901 0.69310907
0.59936505 0.38622124 0.81284070
0.35390409 0.53600648 0.95366952
0.59938334 0.53944529 0.82395191
0.34893113 0.46325339 0.56445611
0.34555191 0.22906213 0.94261917
0.60003447 0.46414579 0.69144564
0.59536411 0.22980251 0.81481412
0.59964244 0.65891467 0.73825289
0.34845244 0.59322794 0.51568349
0.11041600 0.59013723 0.21235963
0.33476723 0.17836838 0.54062838
0.08442774 0.17729397 0.21622679
0.36535529 0.58913526 0.04745258
0.14242765 0.60070757 0.76316149
0.33454779 0.17736412 0.04089512
0.08477631 0.17933874 0.71449010
0.85833296 0.59164710 0.53352244
0.61355464 0.59117931 0.21401110
0.83454604 0.17830253 0.54087221
0.58474459 0.17760097 0.21608351
0.85999572 0.59061180 0.04426089
0.59229168 0.59542514 0.74278380
0.83461801 0.17738244 0.04070139
0.58472937 0.17872496 0.71477807
0.01165887 0.59320969 0.15078738
0.93356344 0.17530038 0.60134603
0.18322366 0.17392167 0.15580849
0.26392958 0.59392125 0.10579872
0.04403258 0.61871413 0.72474258
0.93346277 0.17402826 0.10109877
0.18406578 0.17585348 0.65435281
0.93254926 0.62172706 0.51493949
0.51333435 0.59377846 0.15299133
0.43381113 0.17502778 0.60094271
0.68358055 0.17426574 0.15566320
0.76093974 0.59424999 0.10544957
0.43338718 0.17409628 0.10132154
0.68388709 0.17548364 0.65443849
0.42866337 0.75600423 0.65771974
0.47945332 0.68604279 0.61427183
0.79352302 0.67906376 0.71628755
0.31975933 0.68212091 0.38968148
0.52895006 0.68409230 0.86213169
0.12821835 0.66886282 0.57419720
0.42655792 0.79344291 0.66856673
0.61381125 0.69662854 0.52129095
position of ions in cartesian coordinates (Angst):
6.50841398 7.79516579 0.68551597
6.51158152 9.75510823 4.81745977
0.76139481 7.79105433 2.08873881
0.76092935 9.71640220 3.45169050
6.56328468 13.67051799 4.73739106
0.77951245 13.60364466 3.32722511
6.52265424 11.62976343 0.69485000
6.47852888 5.82091936 4.79105338
0.76042742 11.61277918 2.08362536
0.73037803 5.80381252 3.40422157
2.44430851 16.61276825 5.65861809
6.51084211 7.80147860 6.12580565
6.51540847 9.73186461 10.16866532
0.76420564 7.83285472 7.52006943
0.76719271 9.81751604 8.80125020
6.52954329 13.63516768 10.26896677
0.82047877 13.72183368 8.97689217
6.52220794 11.73583133 6.10962237
6.47900530 5.80252013 10.21372611
0.76475983 11.81362506 7.51424961
0.73339806 5.83209935 8.83169846
2.67584839 7.79147449 0.68516907
2.67657063 9.76615932 4.81385584
4.59112268 7.79980023 2.09059513
4.59770605 9.72876139 3.45364229
2.71440474 13.62678698 4.66370203
4.66799438 13.62933860 3.34329569
2.69722430 11.59660181 0.74843906
2.64580773 5.82337017 4.78941370
4.62687211 11.62726349 2.08816574
4.56220620 5.80951117 3.40519649
2.67375912 7.80902302 6.11719274
2.67790440 9.72907670 10.17836803
4.58916897 7.81158806 7.51140320
4.59299431 9.78151637 8.80896600
2.71200243 13.57500731 10.33516454
4.59313447 13.66209930 8.92938108
2.67389414 11.73244801 6.11715762
2.64799884 5.80127332 10.21540903
4.59812415 11.75504911 7.49337618
4.56233471 5.82002433 8.83035247
4.59511998 16.68780472 8.00063851
2.67022589 15.02420945 5.58859606
0.84612885 14.94593351 2.30139652
2.56535476 4.51739327 5.85893032
0.64697821 4.49018254 2.34330594
2.79975412 14.92055742 0.51425595
1.09143732 15.21364006 8.27057949
2.56367317 4.49195918 0.44319105
0.64964934 4.54196880 7.74311498
6.57749131 14.98417278 5.78192140
4.70173056 14.97232544 2.31929393
6.39520976 4.51572554 5.86157277
4.48095627 4.49795769 2.34175318
6.59023320 14.95795257 0.47966677
4.53879037 15.07985618 8.04974116
6.39576127 4.49242315 0.44109155
4.48083964 4.52642408 7.74623579
0.08934309 15.02374725 1.63412204
7.15399000 4.43969248 6.51694328
1.40406123 4.40477500 1.68853712
2.02251876 15.04176836 1.14656824
0.33742606 15.66967780 7.85422377
7.15321855 4.40747452 1.09563366
1.41051448 4.45370041 7.09139153
7.14621823 15.74598387 5.58053314
3.93373246 15.03815203 1.65800682
3.32433807 4.43278856 6.51257239
5.23834611 4.41348898 1.68696257
5.83115732 15.05009410 1.14278441
3.32108930 4.40919721 1.09804787
5.24069516 4.44433376 7.09232007
3.28489027 19.14671433 7.12787983
3.67409874 17.37485691 6.65702353
6.08084625 17.19810460 7.76259441
2.45034772 17.27553059 4.22307952
4.05339720 17.32545841 9.34314528
0.98255004 16.93975355 6.22272435
3.26875600 20.09489383 7.24543148
4.70369699 17.64295373 5.64936556
--------------------------------------------------------------------------------------------------------
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 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2355
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2102764E+04 (-0.1160600E+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 = 23497.39555092
-Hartree energ DENC = -37670.64218319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51150258
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02125252
eigenvalues EBANDS = -534.56736024
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.76361044 eV
energy without entropy = 2102.78486296 energy(sigma->0) = 2102.77069461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2242341E+04 (-0.2155205E+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 = 23497.39555092
-Hartree energ DENC = -37670.64218319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51150258
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00575247
eigenvalues EBANDS = -2776.93486809
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.57689242 eV
energy without entropy = -139.58264489 energy(sigma->0) = -139.57880991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3230779E+03 (-0.3199092E+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 = 23497.39555092
-Hartree energ DENC = -37670.64218319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51150258
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00327739
eigenvalues EBANDS = -3100.01032605
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.65482546 eV
energy without entropy = -462.65810285 energy(sigma->0) = -462.65591793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1226953E+02 (-0.1221253E+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 = 23497.39555092
-Hartree energ DENC = -37670.64218319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51150258
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00342088
eigenvalues EBANDS = -3112.28000321
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.92435912 eV
energy without entropy = -474.92778001 energy(sigma->0) = -474.92549942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4418763E+00 (-0.4414480E+00)
number of electron 326.0000005 magnetization
augmentation part 11.8264718 magnetization
Broyden mixing:
rms(total) = 0.42225E+01 rms(broyden)= 0.42183E+01
rms(prec ) = 0.43762E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23497.39555092
-Hartree energ DENC = -37670.64218319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51150258
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00342747
eigenvalues EBANDS = -3112.72188608
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.36623541 eV
energy without entropy = -475.36966288 energy(sigma->0) = -475.36737790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2929360E+02 (-0.1258588E+02)
number of electron 326.0000001 magnetization
augmentation part 9.4933518 magnetization
Broyden mixing:
rms(total) = 0.24882E+01 rms(broyden)= 0.24873E+01
rms(prec ) = 0.25149E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0723
1.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23497.39555092
-Hartree energ DENC = -38064.28979906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.39032830
PAW double counting = 19929.40022911 -19259.96270228
entropy T*S EENTRO = 0.00381562
eigenvalues EBANDS = -2708.89192923
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.07263242 eV
energy without entropy = -446.07644804 energy(sigma->0) = -446.07390429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1492971E+00 (-0.1580263E+01)
number of electron 326.0000001 magnetization
augmentation part 8.9328095 magnetization
Broyden mixing:
rms(total) = 0.10509E+01 rms(broyden)= 0.10507E+01
rms(prec ) = 0.10758E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1977
1.1977 1.1977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23497.39555092
-Hartree energ DENC = -38133.75308040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.28681560
PAW double counting = 28340.72169285 -27671.36528604
entropy T*S EENTRO = 0.00328344
eigenvalues EBANDS = -2645.39278011
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.22192953 eV
energy without entropy = -446.22521297 energy(sigma->0) = -446.22302401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.5030873E+00 (-0.1825029E+00)
number of electron 326.0000001 magnetization
augmentation part 9.1565755 magnetization
Broyden mixing:
rms(total) = 0.44868E+00 rms(broyden)= 0.44864E+00
rms(prec ) = 0.46206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
1.0401 1.0401 2.3443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23497.39555092
-Hartree energ DENC = -38149.25358946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.22099075
PAW double counting = 31705.29154085 -31035.69559386
entropy T*S EENTRO = 0.00315374
eigenvalues EBANDS = -2631.56276938
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71884224 eV
energy without entropy = -445.72199597 energy(sigma->0) = -445.71989348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.5024619E-01 (-0.5209470E-01)
number of electron 326.0000001 magnetization
augmentation part 9.2144398 magnetization
Broyden mixing:
rms(total) = 0.84915E-01 rms(broyden)= 0.84881E-01
rms(prec ) = 0.90155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4399
2.5034 1.0959 1.0959 1.0644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23497.39555092
-Hartree energ DENC = -38197.20841487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38992996
PAW double counting = 34772.99108357 -34103.61646891
entropy T*S EENTRO = 0.00317487
eigenvalues EBANDS = -2587.50532579
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66859604 eV
energy without entropy = -445.67177091 energy(sigma->0) = -445.66965433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.8876734E-02 (-0.1306506E-01)
number of electron 326.0000001 magnetization
augmentation part 9.1716730 magnetization
Broyden mixing:
rms(total) = 0.50204E-01 rms(broyden)= 0.50161E-01
rms(prec ) = 0.53754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4604
2.3918 1.7518 0.9960 1.0811 1.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23497.39555092
-Hartree energ DENC = -38208.51414646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14806765
PAW double counting = 35156.70542089 -34487.28434494
entropy T*S EENTRO = 0.00316758
eigenvalues EBANDS = -2577.01306262
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67747278 eV
energy without entropy = -445.68064036 energy(sigma->0) = -445.67852864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.4172248E-02 (-0.2052293E-02)
number of electron 326.0000001 magnetization
augmentation part 9.1859176 magnetization
Broyden mixing:
rms(total) = 0.18400E-01 rms(broyden)= 0.18384E-01
rms(prec ) = 0.21937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4558
2.5484 1.9658 1.1247 0.9944 1.0508 1.0508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23497.39555092
-Hartree energ DENC = -38207.62422598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00971160
PAW double counting = 35006.25274279 -34336.71215629
entropy T*S EENTRO = 0.00315463
eigenvalues EBANDS = -2577.88829691
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68164502 eV
energy without entropy = -445.68479965 energy(sigma->0) = -445.68269657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2459006E-02 (-0.5772981E-03)
number of electron 326.0000001 magnetization
augmentation part 9.1886706 magnetization
Broyden mixing:
rms(total) = 0.10990E-01 rms(broyden)= 0.10985E-01
rms(prec ) = 0.14005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5092
2.7904 2.4716 0.9589 1.1179 1.1179 1.0538 1.0538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23497.39555092
-Hartree energ DENC = -38210.72102401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18925107
PAW double counting = 35014.06129116 -34344.52100088
entropy T*S EENTRO = 0.00315351
eigenvalues EBANDS = -2574.97320000
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68410403 eV
energy without entropy = -445.68725754 energy(sigma->0) = -445.68515520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2467195E-02 (-0.3200855E-03)
number of electron 326.0000001 magnetization
augmentation part 9.1824796 magnetization
Broyden mixing:
rms(total) = 0.67260E-02 rms(broyden)= 0.67193E-02
rms(prec ) = 0.88264E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4207
2.6851 2.2813 1.0671 1.0671 1.1247 1.1247 1.0077 1.0077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23497.39555092
-Hartree energ DENC = -38212.90367341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28928267
PAW double counting = 34993.03884235 -34323.49303867
entropy T*S EENTRO = 0.00314958
eigenvalues EBANDS = -2572.89855887
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68657122 eV
energy without entropy = -445.68972080 energy(sigma->0) = -445.68762108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.7938599E-03 (-0.5732712E-04)
number of electron 326.0000001 magnetization
augmentation part 9.1854684 magnetization
Broyden mixing:
rms(total) = 0.46478E-02 rms(broyden)= 0.46454E-02
rms(prec ) = 0.69208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4034
2.7936 2.2464 1.5648 1.1175 1.1175 1.0198 1.0198 0.9757 0.7756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23497.39555092
-Hartree energ DENC = -38212.75921979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27965800
PAW double counting = 34988.24860807 -34318.70498134
entropy T*S EENTRO = 0.00314977
eigenvalues EBANDS = -2573.03200491
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68736508 eV
energy without entropy = -445.69051486 energy(sigma->0) = -445.68841501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1876112E-02 (-0.4200912E-04)
number of electron 326.0000001 magnetization
augmentation part 9.1850516 magnetization
Broyden mixing:
rms(total) = 0.29214E-02 rms(broyden)= 0.29194E-02
rms(prec ) = 0.46739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4999
3.3758 2.4070 2.2523 1.0140 1.0140 1.0755 1.0755 1.1282 0.8884 0.7680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23497.39555092
-Hartree energ DENC = -38213.42815067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.31031936
PAW double counting = 34979.87931830 -34310.34615441
entropy T*S EENTRO = 0.00314946
eigenvalues EBANDS = -2572.38514837
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68924120 eV
energy without entropy = -445.69239066 energy(sigma->0) = -445.69029102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2256626E-02 (-0.3456941E-04)
number of electron 326.0000001 magnetization
augmentation part 9.1857567 magnetization
Broyden mixing:
rms(total) = 0.26412E-02 rms(broyden)= 0.26400E-02
rms(prec ) = 0.33436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5487
3.9375 2.6006 2.3441 1.0116 1.0116 1.0609 1.0609 1.0984 1.0984 0.9058
0.9058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23497.39555092
-Hartree energ DENC = -38213.75790633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.31866135
PAW double counting = 34969.66270535 -34300.13153564
entropy T*S EENTRO = 0.00314846
eigenvalues EBANDS = -2572.06399614
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69149782 eV
energy without entropy = -445.69464628 energy(sigma->0) = -445.69254731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1097359E-02 (-0.2615185E-04)
number of electron 326.0000001 magnetization
augmentation part 9.1873862 magnetization
Broyden mixing:
rms(total) = 0.19072E-02 rms(broyden)= 0.19054E-02
rms(prec ) = 0.22685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5438
4.2460 2.5963 2.3608 1.1968 1.1968 1.0648 1.0648 1.0946 0.9897 0.9897
0.8625 0.8625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23497.39555092
-Hartree energ DENC = -38213.64492237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.31369145
PAW double counting = 34972.74590267 -34303.21202151
entropy T*S EENTRO = 0.00314832
eigenvalues EBANDS = -2572.17581885
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69259518 eV
energy without entropy = -445.69574350 energy(sigma->0) = -445.69364462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.4486879E-03 (-0.1055800E-04)
number of electron 326.0000001 magnetization
augmentation part 9.1871142 magnetization
Broyden mixing:
rms(total) = 0.17918E-02 rms(broyden)= 0.17901E-02
rms(prec ) = 0.20096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6298
5.0921 2.7505 2.2385 2.0573 1.0282 1.0282 1.0100 1.0100 1.1523 1.0116
1.0116 0.8989 0.8989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23497.39555092
-Hartree energ DENC = -38213.55105634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.31501762
PAW double counting = 34981.50861884 -34311.97438891
entropy T*S EENTRO = 0.00314831
eigenvalues EBANDS = -2572.27180853
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69304387 eV
energy without entropy = -445.69619218 energy(sigma->0) = -445.69409331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.2770037E-03 (-0.3726737E-05)
number of electron 326.0000001 magnetization
augmentation part 9.1867765 magnetization
Broyden mixing:
rms(total) = 0.11626E-02 rms(broyden)= 0.11622E-02
rms(prec ) = 0.12982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7157
6.2714 3.0074 2.3845 2.3845 1.0784 1.0784 1.0405 1.0405 0.9277 0.9277
0.9554 0.9554 0.9837 0.9837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23497.39555092
-Hartree energ DENC = -38213.42999820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.31384583
PAW double counting = 34985.78660327 -34316.25288098
entropy T*S EENTRO = 0.00314853
eigenvalues EBANDS = -2572.39146446
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69332087 eV
energy without entropy = -445.69646941 energy(sigma->0) = -445.69437038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1189912E-03 (-0.3952137E-05)
number of electron 326.0000001 magnetization
augmentation part 9.1866851 magnetization
Broyden mixing:
rms(total) = 0.62659E-03 rms(broyden)= 0.62560E-03
rms(prec ) = 0.70589E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6824
6.4817 3.0748 2.4394 2.2921 1.0539 1.0539 1.0036 1.0036 1.1204 1.1204
0.9915 0.9915 0.9385 0.9385 0.7316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23497.39555092
-Hartree energ DENC = -38213.28452855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.31134072
PAW double counting = 34987.24289956 -34317.70871635
entropy T*S EENTRO = 0.00314869
eigenvalues EBANDS = -2572.53500907
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69343986 eV
energy without entropy = -445.69658855 energy(sigma->0) = -445.69448943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.3926504E-04 (-0.7611611E-06)
number of electron 326.0000001 magnetization
augmentation part 9.1865768 magnetization
Broyden mixing:
rms(total) = 0.41249E-03 rms(broyden)= 0.41225E-03
rms(prec ) = 0.48196E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6888
6.8941 3.0970 2.4126 2.4126 1.0461 1.0461 1.2707 1.2707 1.0361 1.0361
0.9257 0.9257 0.9160 0.9160 0.9079 0.9079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23497.39555092
-Hartree energ DENC = -38213.22015628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.31105150
PAW double counting = 34986.26207554 -34316.72790605
entropy T*S EENTRO = 0.00314868
eigenvalues EBANDS = -2572.59911764
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69347913 eV
energy without entropy = -445.69662781 energy(sigma->0) = -445.69452869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.3290457E-04 (-0.3426151E-06)
number of electron 326.0000001 magnetization
augmentation part 9.1865815 magnetization
Broyden mixing:
rms(total) = 0.30665E-03 rms(broyden)= 0.30658E-03
rms(prec ) = 0.36334E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7119
7.2001 3.1594 2.4612 2.4612 1.7209 1.0169 1.0169 1.0224 1.0224 1.1274
1.1274 0.9808 0.9808 1.0558 1.0558 0.8463 0.8463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23497.39555092
-Hartree energ DENC = -38213.15093883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.31053187
PAW double counting = 34984.96534829 -34315.43084840
entropy T*S EENTRO = 0.00314866
eigenvalues EBANDS = -2572.66817874
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69351203 eV
energy without entropy = -445.69666069 energy(sigma->0) = -445.69456159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.3336637E-04 (-0.1853539E-06)
number of electron 326.0000001 magnetization
augmentation part 9.1865561 magnetization
Broyden mixing:
rms(total) = 0.20402E-03 rms(broyden)= 0.20396E-03
rms(prec ) = 0.23975E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7620
7.5296 3.6726 2.6664 2.3339 2.3339 1.0565 1.0565 1.2154 1.2154 0.9611
0.9611 1.0008 1.0008 1.1063 0.9658 0.9658 0.8366 0.8366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23497.39555092
-Hartree energ DENC = -38213.07038722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.31071035
PAW double counting = 34983.68364863 -34314.14948484
entropy T*S EENTRO = 0.00314863
eigenvalues EBANDS = -2572.74860608
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69354540 eV
energy without entropy = -445.69669403 energy(sigma->0) = -445.69459494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.1843781E-04 (-0.2481947E-06)
number of electron 326.0000001 magnetization
augmentation part 9.1865573 magnetization
Broyden mixing:
rms(total) = 0.13076E-03 rms(broyden)= 0.13059E-03
rms(prec ) = 0.14805E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7286
7.6349 3.8789 2.7839 2.3437 2.3437 1.0319 1.0319 1.1842 1.1842 0.9743
0.9743 1.0258 1.0258 0.9715 0.9715 0.9811 0.8375 0.8321 0.8321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23497.39555092
-Hartree energ DENC = -38212.99814918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.31015508
PAW double counting = 34983.28255450 -34313.74862578
entropy T*S EENTRO = 0.00314860
eigenvalues EBANDS = -2572.82007220
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69356384 eV
energy without entropy = -445.69671244 energy(sigma->0) = -445.69461337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.5944152E-05 (-0.1095661E-06)
number of electron 326.0000001 magnetization
augmentation part 9.1865573 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23497.39555092
-Hartree energ DENC = -38212.97413814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.31008524
PAW double counting = 34983.34206116 -34313.80801862
entropy T*S EENTRO = 0.00314860
eigenvalues EBANDS = -2572.84413315
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69356978 eV
energy without entropy = -445.69671838 energy(sigma->0) = -445.69461931
--------------------------------------------------------------------------------------------------------
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 -89.2638 2 -89.2995 3 -89.2579 4 -89.2836 5 -89.5989
6 -89.5426 7 -89.1834 8 -89.6192 9 -89.1749 10 -89.6110
11 -91.4918 12 -89.2225 13 -89.2683 14 -89.2420 15 -89.3224
16 -89.5665 17 -89.5474 18 -89.3045 19 -89.6160 20 -89.3153
21 -89.6252 22 -89.2555 23 -89.3269 24 -89.2649 25 -89.2847
26 -89.7647 27 -89.5481 28 -89.1436 29 -89.6209 30 -89.1747
31 -89.6144 32 -89.2346 33 -89.2768 34 -89.2368 35 -89.3225
36 -89.4887 37 -89.8030 38 -89.3306 39 -89.6077 40 -89.3531
41 -89.6226 42 -91.3734 43 -76.9357 44 -76.4712 45 -76.4348
46 -76.4354 47 -76.4397 48 -76.3832 49 -76.4351 50 -76.4405
51 -76.4631 52 -76.4251 53 -76.4281 54 -76.4371 55 -76.4708
56 -76.9300 57 -76.4431 58 -76.4323 59 -39.6737 60 -39.7446
61 -39.7721 62 -39.6803 63 -40.3956 64 -39.7761 65 -39.7466
66 -40.6079 67 -39.5700 68 -39.7534 69 -39.7717 70 -39.6549
71 -39.7712 72 -39.7404 73 -39.5744 74 -71.1317 75 -81.5323
76 -81.4432 77 -81.4344 78 -81.9643 79 -79.2605 80 -81.9887
E-fermi : -0.0113 XC(G=0): -5.5276 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.4427 2.00000
2 -26.2343 2.00000
3 -25.9050 2.00000
4 -25.5414 2.00000
5 -25.4434 2.00000
6 -23.6256 2.00000
7 -21.2419 2.00000
8 -21.1653 2.00000
9 -21.1219 2.00000
10 -21.0499 2.00000
11 -20.9529 2.00000
12 -20.7727 2.00000
13 -20.6686 2.00000
14 -20.6548 2.00000
15 -20.6464 2.00000
16 -20.6375 2.00000
17 -20.6341 2.00000
18 -20.6330 2.00000
19 -20.6296 2.00000
20 -20.1983 2.00000
21 -20.1378 2.00000
22 -20.1019 2.00000
23 -16.6160 2.00000
24 -11.8524 2.00000
25 -11.2399 2.00000
26 -11.1039 2.00000
27 -10.7900 2.00000
28 -10.7590 2.00000
29 -10.6110 2.00000
30 -10.3570 2.00000
31 -10.2966 2.00000
32 -10.1819 2.00000
33 -10.0475 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.124 26.686 0.001 0.001 0.000 0.003 0.001 0.000
26.686 37.242 0.002 0.001 0.000 0.004 0.002 0.000
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0.003 0.004 7.990 -0.001 -0.000 14.909 -0.001 -0.000
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0.000 0.000 -0.000 -0.000 7.990 -0.000 -0.000 14.909
total augmentation occupancy for first ion, spin component: 1
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0.001 -0.001 -0.002 -0.002 -0.639 0.001 0.001 0.150
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29734.46765-35138.47537 28901.33762 58.85393 -38.26012 -62.57811
Hartree 34124.72761-28835.62627 32923.77446 11.73855 1.24604 11.17777
E(xc) -1329.02914 -1330.29935 -1327.86392 0.21702 -0.08558 -0.23765
Local -68116.00688 59704.75989-66052.83081 -68.70801 27.47214 29.53960
n-local 903.92012 905.78840 906.15107 0.12488 -1.81890 -1.34847
augment -25.33727 -19.48737 -23.15863 -0.37413 0.77145 3.19215
Kinetic 4563.39239 4551.53602 4509.18565 -2.13890 9.88897 19.66952
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.6911336 -17.2474099 -18.8479046 -0.2866647 -0.7860115 -0.5851840
in kB 0.5264760 -13.1383385 -14.3575269 -0.2183689 -0.5987499 -0.4457681
external PRESSURE = -8.9897965 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50841 7.79517 0.68552 -0.001829 0.011253 0.061691
6.51158 9.75511 4.81746 0.006147 -0.029137 -0.065940
0.76139 7.79105 2.08874 -0.006061 -0.015710 -0.049834
0.76093 9.71640 3.45169 -0.023160 -0.010775 0.055267
6.56328 13.67052 4.73739 -0.003805 0.011518 -0.032817
0.77951 13.60364 3.32723 0.101562 -0.015690 0.066230
6.52265 11.62976 0.69485 -0.007953 0.007739 0.015430
6.47853 5.82092 4.79105 0.003850 -0.013210 -0.014855
0.76043 11.61278 2.08363 0.011358 -0.011854 -0.105896
0.73038 5.80381 3.40422 -0.002315 -0.002406 0.007202
2.44431 16.61277 5.65862 0.020405 -0.329514 -0.130366
6.51084 7.80148 6.12581 0.001800 -0.018838 0.061437
6.51541 9.73186 10.16867 -0.007582 -0.027013 -0.092645
0.76421 7.83285 7.52007 -0.004471 -0.037888 -0.083509
0.76719 9.81752 8.80125 -0.005784 -0.078172 0.134915
6.52954 13.63517 10.26897 -0.023068 -0.028476 0.025342
0.82048 13.72183 8.97689 0.051923 -0.072205 -0.085742
6.52221 11.73583 6.10962 -0.018213 0.033460 0.105530
6.47901 5.80252 10.21373 0.003271 0.008190 -0.008152
0.76476 11.81363 7.51425 -0.007924 -0.028210 -0.054072
0.73340 5.83210 8.83170 0.001674 -0.012233 0.024527
2.67585 7.79147 0.68517 0.006653 -0.006969 0.069291
2.67657 9.76616 4.81386 0.008350 -0.046801 -0.131292
4.59112 7.79980 2.09060 0.009305 -0.014054 -0.054719
4.59771 9.72876 3.45364 0.029390 -0.026590 0.060429
2.71440 13.62679 4.66370 -0.031209 -0.191126 -0.122440
4.66799 13.62934 3.34330 -0.146039 0.060235 0.115521
2.69722 11.59660 0.74844 0.013913 0.014335 0.045941
2.64581 5.82337 4.78941 -0.000662 -0.023604 -0.022682
4.62687 11.62726 2.08817 -0.003703 0.023128 -0.019678
4.56221 5.80951 3.40520 0.004374 0.009014 0.002786
2.67376 7.80902 6.11719 0.003491 -0.057651 0.083928
2.67790 9.72908 10.17837 0.014027 -0.005822 -0.094982
4.58917 7.81159 7.51140 0.010677 -0.010179 -0.066831
4.59299 9.78152 8.80897 0.019231 -0.023011 0.118271
2.71200 13.57501 10.33516 0.040604 0.011333 -0.032662
4.59313 13.66210 8.92938 0.029873 -0.267642 0.187707
2.67389 11.73245 6.11716 0.012002 0.192249 0.051879
2.64800 5.80127 10.21541 0.003634 -0.013497 -0.012583
4.59812 11.75505 7.49338 0.012458 0.045331 -0.058491
4.56233 5.82002 8.83035 0.003865 -0.010862 0.022582
4.59512 16.68780 8.00064 0.084289 -0.272283 -0.024835
2.67023 15.02421 5.58860 -0.042332 0.243872 0.018283
0.84613 14.94593 2.30140 -0.038530 -0.007877 -0.043203
2.56535 4.51739 5.85893 0.003696 0.008849 0.021593
0.64698 4.49018 2.34331 0.009785 0.012769 -0.009584
2.79975 14.92056 0.51426 0.003506 0.033027 0.071634
1.09144 15.21364 8.27058 -0.127732 -0.115122 0.012291
2.56367 4.49196 0.44319 0.007926 0.000350 0.010053
0.64965 4.54197 7.74311 0.008738 0.017110 -0.013301
6.57749 14.98417 5.78192 -0.094022 -0.168411 0.020760
4.70173 14.97233 2.31929 0.009135 -0.030841 -0.042138
6.39521 4.51573 5.86157 0.008886 0.003720 0.013295
4.48096 4.49796 2.34175 0.009860 0.013544 -0.008292
6.59023 14.95795 0.47967 -0.012808 0.060765 0.039053
4.53879 15.07986 8.04974 -0.053896 0.375509 -0.061332
6.39576 4.49242 0.44109 0.014893 0.013738 0.003776
4.48084 4.52642 7.74624 0.010817 0.006809 -0.012772
0.08934 15.02375 1.63412 0.005067 0.025695 0.039914
7.15399 4.43969 6.51694 -0.005112 0.004813 -0.008616
1.40406 4.40477 1.68854 -0.005542 0.011405 0.012542
2.02252 15.04177 1.14657 0.025070 -0.027027 -0.008582
0.33743 15.66968 7.85422 -0.037227 0.028557 -0.002956
7.15322 4.40747 1.09563 -0.008508 0.007953 -0.010123
1.41051 4.45370 7.09139 -0.005627 0.013188 0.010205
7.14622 15.74598 5.58053 -0.002658 0.141234 -0.073413
3.93373 15.03815 1.65801 0.038937 -0.013860 0.060381
3.32434 4.43279 6.51257 -0.005508 0.014810 -0.008993
5.23835 4.41349 1.68696 -0.010544 0.007922 0.013383
5.83116 15.05009 1.14278 0.020149 -0.021535 -0.018153
3.32109 4.40920 1.09805 -0.007698 0.007737 -0.011410
5.24070 4.44433 7.09232 -0.006566 0.005299 0.011575
3.28489 19.14671 7.12788 0.063897 0.075263 -0.076216
3.67410 17.37486 6.65702 -0.133981 0.155120 0.052014
6.08085 17.19810 7.76259 0.195529 -0.035942 0.249839
2.45035 17.27553 4.22308 0.129012 0.122153 -0.154483
4.05340 17.32546 9.34315 -0.149213 0.046658 0.100231
0.98255 16.93975 6.22272 -0.039034 0.167833 0.099501
3.26876 20.09489 7.24543 -0.059977 -0.071090 0.028635
4.70370 17.64295 5.64937 0.067264 0.139638 -0.276272
-----------------------------------------------------------------------------------
total drift: 0.040539 0.027181 0.063622
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6935697819 eV
energy without entropy= -445.6967183772 energy(sigma->0) = -445.69461931
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.723 0.925 0.057 1.705
2 0.722 0.932 0.062 1.716
3 0.723 0.927 0.057 1.707
4 0.722 0.936 0.063 1.720
5 0.705 0.925 0.155 1.785
6 0.708 0.934 0.150 1.791
7 0.724 0.943 0.060 1.727
8 0.706 0.915 0.147 1.769
9 0.723 0.947 0.061 1.732
10 0.706 0.917 0.147 1.770
11 0.630 0.959 0.493 2.082
12 0.724 0.930 0.058 1.711
13 0.722 0.934 0.062 1.718
14 0.724 0.925 0.057 1.707
15 0.722 0.925 0.061 1.708
16 0.709 0.928 0.150 1.786
17 0.707 0.926 0.156 1.790
18 0.722 0.929 0.057 1.709
19 0.706 0.917 0.148 1.770
20 0.724 0.921 0.056 1.701
21 0.706 0.914 0.147 1.768
22 0.723 0.927 0.057 1.708
23 0.722 0.932 0.062 1.716
24 0.723 0.925 0.057 1.705
25 0.722 0.934 0.063 1.719
26 0.708 0.912 0.152 1.772
27 0.708 0.927 0.150 1.784
28 0.723 0.951 0.061 1.735
29 0.706 0.915 0.147 1.769
30 0.723 0.945 0.060 1.729
31 0.706 0.916 0.147 1.769
32 0.724 0.929 0.058 1.711
33 0.722 0.934 0.062 1.718
34 0.724 0.928 0.057 1.709
35 0.722 0.927 0.061 1.710
36 0.708 0.938 0.151 1.798
37 0.705 0.914 0.156 1.775
38 0.722 0.928 0.057 1.708
39 0.706 0.918 0.148 1.772
40 0.722 0.925 0.057 1.704
41 0.706 0.915 0.148 1.769
42 0.628 0.960 0.494 2.082
43 1.237 2.974 0.005 4.216
44 1.247 2.931 0.009 4.188
45 1.247 2.931 0.009 4.187
46 1.247 2.930 0.009 4.186
47 1.247 2.935 0.009 4.191
48 1.249 2.933 0.010 4.192
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.187
51 1.246 2.938 0.010 4.194
52 1.248 2.931 0.009 4.187
53 1.247 2.931 0.009 4.187
54 1.247 2.930 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.236 2.974 0.005 4.216
57 1.247 2.930 0.009 4.187
58 1.247 2.931 0.009 4.187
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.138 0.006 0.000 0.144
63 0.151 0.006 0.000 0.157
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.151 0.006 0.000 0.158
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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.140 0.007 0.001 0.148
74 0.998 2.050 0.019 3.067
75 1.474 3.754 0.006 5.234
76 1.475 3.751 0.006 5.233
77 1.476 3.749 0.006 5.230
78 1.473 3.757 0.005 5.236
79 1.472 3.745 0.008 5.225
80 1.494 3.636 0.010 5.140
--------------------------------------------------
tot 61.80 110.53 5.02 177.36
total amount of memory used by VASP MPI-rank0 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. 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): 710.840
User time (sec): 709.176
System time (sec): 1.664
Elapsed time (sec): 710.989
Maximum memory used (kb): 1569852.
Average memory used (kb): N/A
Minor page faults: 162733
Major page faults: 0
Voluntary context switches: 7343