iterations/neb0_image07_iter53_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 20:03:56
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.857 0.541 0.437- 51 1.66 6 2.36 27 2.37 18 2.38
6 0.104 0.538 0.308- 44 1.68 5 2.36 9 2.36 26 2.36
7 0.850 0.459 0.066- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.194- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.342 0.661 0.517- 76 1.61 43 1.66 78 1.67 74 1.75 80 1.86
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.850 0.537 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.102 0.543 0.826- 48 1.65 36 2.35 16 2.35 20 2.40
18 0.851 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.467 0.693- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.386 0.445- 4 2.36 25 2.36 32 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.357 0.542 0.433- 43 1.64 27 2.35 6 2.36 38 2.39
27 0.608 0.539 0.309- 52 1.68 26 2.35 30 2.36 5 2.37
28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.36
29 0.345 0.230 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.602 0.459 0.195- 25 2.34 7 2.36 27 2.36 28 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.38
36 0.350 0.536 0.952- 47 1.68 28 2.34 17 2.35 37 2.35
37 0.598 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.350 0.465 0.562- 23 2.37 40 2.38 20 2.38 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 0.465 0.692- 38 2.38 35 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.598 0.660 0.745- 77 1.59 75 1.60 56 1.63 74 1.73
43 0.367 0.596 0.515- 26 1.64 11 1.66
44 0.112 0.590 0.210- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.365 0.589 0.047- 62 1.01 36 1.68
48 0.139 0.602 0.772- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.863 0.592 0.534- 66 0.98 5 1.66
52 0.615 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.68
56 0.598 0.595 0.745- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.150- 44 1.01
60 0.933 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 0.062 0.622 0.715- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.941 0.622 0.520- 51 0.98
67 0.514 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.762 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 0.435 0.753 0.658- 79 0.96
74 0.447 0.688 0.646- 42 1.73 11 1.75
75 0.792 0.679 0.717- 42 1.60
76 0.297 0.680 0.379- 11 1.61
77 0.547 0.680 0.879- 42 1.59
78 0.138 0.667 0.568- 11 1.67
79 0.432 0.791 0.663- 73 0.96
80 0.564 0.689 0.491- 11 1.86
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)
0.849116800 0.307538570 0.062992830
0.849755570 0.385205040 0.444656920
0.099132020 0.307356520 0.192797040
0.099348500 0.383496040 0.317798490
0.857360960 0.541191720 0.437272000
0.104282340 0.538179700 0.307845890
0.850423290 0.458812250 0.065713150
0.845380220 0.229669590 0.442147160
0.100358890 0.458900460 0.193765060
0.095238470 0.228920290 0.313912840
0.342230770 0.660922050 0.517267250
0.849432000 0.307929770 0.564918740
0.849826160 0.384126660 0.939079360
0.099459260 0.308972030 0.694103310
0.100204290 0.387509960 0.812403110
0.850155440 0.537465330 0.949140590
0.102316670 0.542580620 0.825681400
0.851041370 0.463985310 0.562294530
0.845394660 0.228922560 0.942595960
0.100219640 0.466660840 0.692576170
0.095599290 0.229991750 0.814961410
0.349040030 0.307555150 0.062942560
0.349212010 0.386110110 0.444736550
0.598997610 0.307657830 0.192753560
0.599688160 0.383775380 0.318241010
0.356910660 0.541547110 0.432804760
0.608132150 0.539021300 0.308661360
0.351689580 0.458473280 0.067793650
0.345296230 0.229625560 0.441945490
0.602367130 0.459490160 0.194909890
0.595383640 0.229221230 0.313990440
0.348927140 0.308246800 0.564362990
0.350004500 0.384247100 0.939729260
0.598946140 0.308285690 0.693563570
0.599549200 0.386287320 0.812428050
0.349943780 0.536488640 0.952115300
0.598092830 0.539473240 0.824520610
0.349973450 0.465237930 0.562320630
0.345559340 0.228905100 0.942726900
0.600233150 0.464568810 0.691647940
0.595384210 0.229599390 0.814727980
0.597681720 0.659724350 0.744874920
0.367187510 0.595752710 0.515498430
0.111529610 0.589686490 0.210353480
0.334555170 0.178192420 0.540707200
0.084211190 0.177181280 0.216034030
0.364520680 0.588796310 0.046906770
0.138503660 0.602393270 0.771736450
0.334329900 0.177327280 0.041007480
0.084514410 0.179274970 0.714234230
0.862530950 0.592074310 0.533628750
0.614856110 0.590915560 0.212258360
0.834277780 0.178286020 0.541002700
0.584529840 0.177556430 0.215913040
0.861096410 0.589797870 0.044342590
0.597724610 0.595275950 0.745212730
0.834440300 0.177342670 0.040864490
0.584452610 0.178701500 0.714557940
0.011698750 0.593338110 0.150102800
0.933424110 0.175127290 0.601283910
0.183129800 0.173726440 0.155793340
0.263663430 0.593918700 0.105628000
0.062142960 0.621616050 0.714754250
0.933362500 0.173848020 0.101089490
0.183952950 0.175655080 0.654323080
0.941299370 0.622100270 0.520091080
0.513706550 0.594219890 0.152705000
0.433642390 0.174751830 0.600916220
0.683466160 0.174076150 0.155693900
0.761785480 0.594294090 0.104840970
0.433278770 0.173925970 0.101238030
0.683719920 0.175327880 0.654418550
0.434863550 0.753431620 0.658011510
0.447438900 0.688011120 0.646367160
0.792078170 0.679004720 0.717035910
0.296987010 0.679790930 0.379042320
0.547355040 0.680294230 0.879163590
0.138240410 0.667346450 0.568456850
0.432288540 0.791475500 0.662583800
0.563967970 0.688720410 0.490732260
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)
0.84911680 0.30753857 0.06299283
0.84975557 0.38520504 0.44465692
0.09913202 0.30735652 0.19279704
0.09934850 0.38349604 0.31779849
0.85736096 0.54119172 0.43727200
0.10428234 0.53817970 0.30784589
0.85042329 0.45881225 0.06571315
0.84538022 0.22966959 0.44214716
0.10035889 0.45890046 0.19376506
0.09523847 0.22892029 0.31391284
0.34223077 0.66092205 0.51726725
0.84943200 0.30792977 0.56491874
0.84982616 0.38412666 0.93907936
0.09945926 0.30897203 0.69410331
0.10020429 0.38750996 0.81240311
0.85015544 0.53746533 0.94914059
0.10231667 0.54258062 0.82568140
0.85104137 0.46398531 0.56229453
0.84539466 0.22892256 0.94259596
0.10021964 0.46666084 0.69257617
0.09559929 0.22999175 0.81496141
0.34904003 0.30755515 0.06294256
0.34921201 0.38611011 0.44473655
0.59899761 0.30765783 0.19275356
0.59968816 0.38377538 0.31824101
0.35691066 0.54154711 0.43280476
0.60813215 0.53902130 0.30866136
0.35168958 0.45847328 0.06779365
0.34529623 0.22962556 0.44194549
0.60236713 0.45949016 0.19490989
0.59538364 0.22922123 0.31399044
0.34892714 0.30824680 0.56436299
0.35000450 0.38424710 0.93972926
0.59894614 0.30828569 0.69356357
0.59954920 0.38628732 0.81242805
0.34994378 0.53648864 0.95211530
0.59809283 0.53947324 0.82452061
0.34997345 0.46523793 0.56232063
0.34555934 0.22890510 0.94272690
0.60023315 0.46456881 0.69164794
0.59538421 0.22959939 0.81472798
0.59768172 0.65972435 0.74487492
0.36718751 0.59575271 0.51549843
0.11152961 0.58968649 0.21035348
0.33455517 0.17819242 0.54070720
0.08421119 0.17718128 0.21603403
0.36452068 0.58879631 0.04690677
0.13850366 0.60239327 0.77173645
0.33432990 0.17732728 0.04100748
0.08451441 0.17927497 0.71423423
0.86253095 0.59207431 0.53362875
0.61485611 0.59091556 0.21225836
0.83427778 0.17828602 0.54100270
0.58452984 0.17755643 0.21591304
0.86109641 0.58979787 0.04434259
0.59772461 0.59527595 0.74521273
0.83444030 0.17734267 0.04086449
0.58445261 0.17870150 0.71455794
0.01169875 0.59333811 0.15010280
0.93342411 0.17512729 0.60128391
0.18312980 0.17372644 0.15579334
0.26366343 0.59391870 0.10562800
0.06214296 0.62161605 0.71475425
0.93336250 0.17384802 0.10108949
0.18395295 0.17565508 0.65432308
0.94129937 0.62210027 0.52009108
0.51370655 0.59421989 0.15270500
0.43364239 0.17475183 0.60091622
0.68346616 0.17407615 0.15569390
0.76178548 0.59429409 0.10484097
0.43327877 0.17392597 0.10123803
0.68371992 0.17532788 0.65441855
0.43486355 0.75343162 0.65801151
0.44743890 0.68801112 0.64636716
0.79207817 0.67900472 0.71703591
0.29698701 0.67979093 0.37904232
0.54735504 0.68029423 0.87916359
0.13824041 0.66734645 0.56845685
0.43228854 0.79147550 0.66258380
0.56396797 0.68872041 0.49073226
position of ions in cartesian coordinates (Angst):
6.50686695 7.78878333 0.68266968
6.51176191 9.75577988 4.81886265
0.75965858 7.78417270 2.08939165
0.76131749 9.71249741 3.44406486
6.57004277 13.70632974 4.73883035
0.79912600 13.63004672 3.33620595
6.51687871 11.61997081 0.71215049
6.47823316 5.81665797 4.79166373
0.76906021 11.62220483 2.09988233
0.72982192 5.79768105 3.40195506
2.62254861 16.73864402 5.60575968
6.50928236 7.79869094 6.12217126
6.51230285 9.72846862 10.17704718
0.76216626 7.82508743 7.52217804
0.76787549 9.81415475 8.80422373
6.51482615 13.61195444 10.28608335
0.78406287 13.74150530 8.94812401
6.52161512 11.75098476 6.09373202
6.47834382 5.79773854 10.21515749
0.76799312 11.81874577 7.50562802
0.73258692 5.82481706 8.83194869
2.67472865 7.78920324 0.68212489
2.67604655 9.77870187 4.81972562
4.59017859 7.79180373 2.08892045
4.59547034 9.71957203 3.44886057
2.73504208 13.71533042 4.69041771
4.66017748 13.65136125 3.34504341
2.69503242 11.61138598 0.73469741
2.64603954 5.81554286 4.78947818
4.61599955 11.63713969 2.11228915
4.56248437 5.80530272 3.40279604
2.67386357 7.80672011 6.11614846
2.68211948 9.73151890 10.18409032
4.58978417 7.80770504 7.51632873
4.59440547 9.78318992 8.80449401
2.68165418 13.58721859 10.31832106
4.58324517 13.66280717 8.93554423
2.68188154 11.78270886 6.09401487
2.64805578 5.79729634 10.21657652
4.59964665 11.76576260 7.49556855
4.56248874 5.81488007 8.82941895
4.58009479 16.70831083 8.07240318
2.81379461 15.08815228 5.58659052
0.85466255 14.93451798 2.27965535
2.56372972 4.51293687 5.85978451
0.64531877 4.48732853 2.34121695
2.79335842 14.91197311 0.50834086
1.06136740 15.25633243 8.36350856
2.56200346 4.49102616 0.44440872
0.64764238 4.54035375 7.74034205
6.60966092 14.99499239 5.78307351
4.71170386 14.96564566 2.30029903
6.39315406 4.51530740 5.86298692
4.47931062 4.49682966 2.33990575
6.59866790 14.93733882 0.48055218
4.58042346 15.07607776 8.07606411
6.39439946 4.49141593 0.44285910
4.47871880 4.52582993 7.74385018
0.08964869 15.02699964 1.62670307
7.15292230 4.43530877 6.51627007
1.40334197 4.39983056 1.68837293
2.02047923 15.04170378 1.14471810
0.47620772 15.74317241 7.74597764
7.15245017 4.40290972 1.09553309
1.40964985 4.44867569 7.09106934
7.21327120 15.75543586 5.63636226
3.93658466 15.04933178 1.65490379
3.32304500 4.42579980 6.51228531
5.23746953 4.40868739 1.68729527
5.83763831 15.05121098 1.13618885
3.32025854 4.40488390 1.09714285
5.23941412 4.44038895 7.09210398
3.33240287 19.08155989 7.13104182
3.42876903 17.42470723 7.00484897
6.06977422 17.19660934 7.77070459
2.27584116 17.21652105 4.10778017
4.19443641 17.22926773 9.52772441
1.05935009 16.90134966 6.16051468
3.31267031 20.04506681 7.18059291
4.32174295 17.44267085 5.31819309
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2354
Maximum index for augmentation-charges 4216 (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) : 0.2101511E+04 (-0.1160241E+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 = 23577.12246719
-Hartree energ DENC = -37754.37643376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08395124
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01637042
eigenvalues EBANDS = -531.42249960
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.51120838 eV
energy without entropy = 2101.49483796 energy(sigma->0) = 2101.50575157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2239316E+04 (-0.2146639E+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 = 23577.12246719
-Hartree energ DENC = -37754.37643376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08395124
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01999523
eigenvalues EBANDS = -2770.74256627
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.80523348 eV
energy without entropy = -137.82522871 energy(sigma->0) = -137.81189856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3263884E+03 (-0.3214064E+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 = 23577.12246719
-Hartree energ DENC = -37754.37643376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08395124
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03036534
eigenvalues EBANDS = -3097.08060312
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.19363090 eV
energy without entropy = -464.16326556 energy(sigma->0) = -464.18350912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1295196E+02 (-0.1290057E+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 = 23577.12246719
-Hartree energ DENC = -37754.37643376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08395124
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03022550
eigenvalues EBANDS = -3110.03270634
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.14559428 eV
energy without entropy = -477.11536878 energy(sigma->0) = -477.13551911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.5067267E+00 (-0.5064713E+00)
number of electron 325.9999843 magnetization
augmentation part 12.2275435 magnetization
Broyden mixing:
rms(total) = 0.42804E+01 rms(broyden)= 0.42771E+01
rms(prec ) = 0.44762E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.12246719
-Hartree energ DENC = -37754.37643376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08395124
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03026698
eigenvalues EBANDS = -3110.53939156
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.65232098 eV
energy without entropy = -477.62205400 energy(sigma->0) = -477.64223199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.2897056E+02 (-0.1480041E+02)
number of electron 325.9999830 magnetization
augmentation part 9.3620128 magnetization
Broyden mixing:
rms(total) = 0.27132E+01 rms(broyden)= 0.27109E+01
rms(prec ) = 0.27697E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8963
0.8963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.12246719
-Hartree energ DENC = -38163.02586807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54060286
PAW double counting = 19881.25299328 -19212.35817491
entropy T*S EENTRO = 0.02760327
eigenvalues EBANDS = -2693.12326280
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.68176498 eV
energy without entropy = -448.70936825 energy(sigma->0) = -448.69096607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2804639E+01 (-0.2641063E+01)
number of electron 325.9999838 magnetization
augmentation part 8.8455960 magnetization
Broyden mixing:
rms(total) = 0.12678E+01 rms(broyden)= 0.12675E+01
rms(prec ) = 0.12972E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0951
1.0951 1.0951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.12246719
-Hartree energ DENC = -38205.50661757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.29794304
PAW double counting = 26747.50474262 -26078.47419651
entropy T*S EENTRO = -0.01872377
eigenvalues EBANDS = -2651.68461564
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.87712643 eV
energy without entropy = -445.85840266 energy(sigma->0) = -445.87088517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2140815E+00 (-0.9455968E+00)
number of electron 325.9999867 magnetization
augmentation part 9.4748826 magnetization
Broyden mixing:
rms(total) = 0.97475E+00 rms(broyden)= 0.97076E+00
rms(prec ) = 0.10871E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0463
1.5876 0.7757 0.7757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.12246719
-Hartree energ DENC = -38210.31358399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.82218013
PAW double counting = 30682.90518934 -30013.08152198
entropy T*S EENTRO = -0.01154506
eigenvalues EBANDS = -2649.41626779
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.09120795 eV
energy without entropy = -446.07966289 energy(sigma->0) = -446.08735959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) :-0.6168349E+00 (-0.7645872E+00)
number of electron 325.9999830 magnetization
augmentation part 9.0781639 magnetization
Broyden mixing:
rms(total) = 0.67445E+00 rms(broyden)= 0.66883E+00
rms(prec ) = 0.73291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0769
2.1243 0.8841 0.8841 0.4149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.12246719
-Hartree energ DENC = -38239.74785760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.83997450
PAW double counting = 32595.76032950 -31926.42584124
entropy T*S EENTRO = 0.00383147
eigenvalues EBANDS = -2623.14282093
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.70804289 eV
energy without entropy = -446.71187436 energy(sigma->0) = -446.70932005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.4693379E+00 (-0.1419568E+00)
number of electron 325.9999828 magnetization
augmentation part 9.0021834 magnetization
Broyden mixing:
rms(total) = 0.57166E+00 rms(broyden)= 0.57118E+00
rms(prec ) = 0.63379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0567
2.2601 0.9836 0.9836 0.5280 0.5280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.12246719
-Hartree energ DENC = -38265.00805132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08743089
PAW double counting = 34425.56278919 -33756.35856925
entropy T*S EENTRO = 0.00333425
eigenvalues EBANDS = -2599.52998019
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.23870504 eV
energy without entropy = -446.24203929 energy(sigma->0) = -446.23981645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.4587316E+00 (-0.4088654E-01)
number of electron 325.9999831 magnetization
augmentation part 9.0487319 magnetization
Broyden mixing:
rms(total) = 0.44289E+00 rms(broyden)= 0.44281E+00
rms(prec ) = 0.50440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0664
2.3708 1.1303 1.1303 0.6631 0.6631 0.4407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.12246719
-Hartree energ DENC = -38266.77893184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27698472
PAW double counting = 34591.74531972 -33922.30265202
entropy T*S EENTRO = 0.00645066
eigenvalues EBANDS = -2597.73148609
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77997345 eV
energy without entropy = -445.78642411 energy(sigma->0) = -445.78212367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) : 0.4312819E+00 (-0.1206378E+00)
number of electron 325.9999840 magnetization
augmentation part 9.1789962 magnetization
Broyden mixing:
rms(total) = 0.88350E-01 rms(broyden)= 0.84688E-01
rms(prec ) = 0.93951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0619
2.4953 1.1578 1.1578 0.6930 0.6930 0.7317 0.5049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.12246719
-Hartree energ DENC = -38268.96982331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32482848
PAW double counting = 34537.52950258 -33867.90602016
entropy T*S EENTRO = -0.02386425
eigenvalues EBANDS = -2595.30765632
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34869158 eV
energy without entropy = -445.32482733 energy(sigma->0) = -445.34073683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2493171E-01 (-0.1609311E-01)
number of electron 325.9999840 magnetization
augmentation part 9.1977540 magnetization
Broyden mixing:
rms(total) = 0.67621E-01 rms(broyden)= 0.67314E-01
rms(prec ) = 0.71853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9840
2.5066 1.1388 1.1388 0.6938 0.6938 0.7507 0.5512 0.3981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.12246719
-Hartree energ DENC = -38271.85315528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56088603
PAW double counting = 34634.20373588 -33964.58567124
entropy T*S EENTRO = -0.02948105
eigenvalues EBANDS = -2592.67427904
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37362329 eV
energy without entropy = -445.34414224 energy(sigma->0) = -445.36379627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2547161E-02 (-0.1039002E-02)
number of electron 325.9999842 magnetization
augmentation part 9.2062716 magnetization
Broyden mixing:
rms(total) = 0.65272E-01 rms(broyden)= 0.64990E-01
rms(prec ) = 0.68925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0721
2.5090 1.4937 0.9411 0.9411 0.9874 0.9874 0.6593 0.6593 0.4707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.12246719
-Hartree energ DENC = -38272.75207293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60843214
PAW double counting = 34652.09931224 -33982.48220101
entropy T*S EENTRO = -0.04097162
eigenvalues EBANDS = -2591.81301067
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37617045 eV
energy without entropy = -445.33519883 energy(sigma->0) = -445.36251325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.1283661E-01 (-0.2454120E-02)
number of electron 325.9999837 magnetization
augmentation part 9.1530978 magnetization
Broyden mixing:
rms(total) = 0.10344E+00 rms(broyden)= 0.10287E+00
rms(prec ) = 0.11900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1789
2.6633 2.6633 1.1676 0.8537 0.8537 0.9715 0.9715 0.5961 0.5961 0.4520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.12246719
-Hartree energ DENC = -38274.80202201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77297942
PAW double counting = 34674.24599732 -34004.65209952
entropy T*S EENTRO = -0.01857343
eigenvalues EBANDS = -2589.93963025
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38900706 eV
energy without entropy = -445.37043363 energy(sigma->0) = -445.38281592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.9919247E-02 (-0.1059140E-02)
number of electron 325.9999842 magnetization
augmentation part 9.1927354 magnetization
Broyden mixing:
rms(total) = 0.20706E-01 rms(broyden)= 0.18587E-01
rms(prec ) = 0.21500E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1142
2.6898 2.3866 0.9353 0.9353 1.0414 1.0414 0.8117 0.8117 0.5763 0.5763
0.4501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.12246719
-Hartree energ DENC = -38275.96448481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79641125
PAW double counting = 34620.60333486 -33950.97265940
entropy T*S EENTRO = -0.03886273
eigenvalues EBANDS = -2588.80716838
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37908782 eV
energy without entropy = -445.34022508 energy(sigma->0) = -445.36613357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1883501E-02 (-0.4764347E-03)
number of electron 325.9999841 magnetization
augmentation part 9.1998782 magnetization
Broyden mixing:
rms(total) = 0.22667E-01 rms(broyden)= 0.22579E-01
rms(prec ) = 0.26334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0802
2.7622 2.4450 0.9997 0.9997 1.0385 1.0385 0.7350 0.7350 0.5683 0.5683
0.6183 0.4537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.12246719
-Hartree energ DENC = -38276.15087731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80951638
PAW double counting = 34631.06106931 -33961.43156713
entropy T*S EENTRO = -0.03982375
eigenvalues EBANDS = -2588.63363022
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38097132 eV
energy without entropy = -445.34114757 energy(sigma->0) = -445.36769673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.9276831E-03 (-0.5351885E-04)
number of electron 325.9999841 magnetization
augmentation part 9.1959215 magnetization
Broyden mixing:
rms(total) = 0.18343E-01 rms(broyden)= 0.18342E-01
rms(prec ) = 0.21597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1435
2.8342 2.3961 1.3348 1.3348 1.0444 1.0444 0.8091 0.8091 0.8141 0.8141
0.5898 0.5898 0.4513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.12246719
-Hartree energ DENC = -38276.53647545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83200573
PAW double counting = 34630.66902037 -33961.04606493
entropy T*S EENTRO = -0.03900943
eigenvalues EBANDS = -2588.26571668
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38189900 eV
energy without entropy = -445.34288957 energy(sigma->0) = -445.36889586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2384128E-02 (-0.5298941E-04)
number of electron 325.9999840 magnetization
augmentation part 9.1860111 magnetization
Broyden mixing:
rms(total) = 0.12426E-01 rms(broyden)= 0.12118E-01
rms(prec ) = 0.14103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2147
3.2623 2.6867 1.7942 1.3387 1.0639 1.0639 0.8033 0.8033 0.9684 0.7875
0.7875 0.5975 0.5975 0.4507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.12246719
-Hartree energ DENC = -38276.76372674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85071932
PAW double counting = 34628.65767938 -33959.04250535
entropy T*S EENTRO = -0.03250972
eigenvalues EBANDS = -2588.05828142
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38428313 eV
energy without entropy = -445.35177341 energy(sigma->0) = -445.37344655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1948252E-02 (-0.5244938E-04)
number of electron 325.9999841 magnetization
augmentation part 9.1917962 magnetization
Broyden mixing:
rms(total) = 0.66538E-02 rms(broyden)= 0.65531E-02
rms(prec ) = 0.76200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2126
3.5167 2.5960 2.1814 1.2541 1.0764 1.0764 0.7912 0.7912 0.9811 0.8223
0.8223 0.5970 0.5970 0.4507 0.6351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.12246719
-Hartree energ DENC = -38276.73829385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84609351
PAW double counting = 34621.26897391 -33951.65570202
entropy T*S EENTRO = -0.03641727
eigenvalues EBANDS = -2588.07522706
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38623138 eV
energy without entropy = -445.34981411 energy(sigma->0) = -445.37409229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.6003518E-03 (-0.1293841E-04)
number of electron 325.9999841 magnetization
augmentation part 9.1876551 magnetization
Broyden mixing:
rms(total) = 0.90112E-02 rms(broyden)= 0.89381E-02
rms(prec ) = 0.10127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
3.9435 2.5019 2.4539 1.3221 1.3221 0.9704 0.9704 0.8089 0.8089 0.9765
0.9765 0.5987 0.5987 0.4506 0.7292 0.7292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.12246719
-Hartree energ DENC = -38276.71076986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85332386
PAW double counting = 34627.53692469 -33957.92668884
entropy T*S EENTRO = -0.03324586
eigenvalues EBANDS = -2588.11071712
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38683173 eV
energy without entropy = -445.35358588 energy(sigma->0) = -445.37574978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.6111922E-03 (-0.1288069E-04)
number of electron 325.9999841 magnetization
augmentation part 9.1873983 magnetization
Broyden mixing:
rms(total) = 0.75064E-02 rms(broyden)= 0.75057E-02
rms(prec ) = 0.84269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
4.2652 2.5782 2.5782 1.5648 1.5648 1.0440 1.0440 0.7974 0.7974 0.8958
0.8958 0.7905 0.7905 0.5993 0.5993 0.4506 0.6165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.12246719
-Hartree energ DENC = -38276.73582161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85968907
PAW double counting = 34633.87233545 -33964.26383033
entropy T*S EENTRO = -0.03370961
eigenvalues EBANDS = -2588.09044730
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38744293 eV
energy without entropy = -445.35373332 energy(sigma->0) = -445.37620639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.3746847E-03 (-0.1149709E-04)
number of electron 325.9999841 magnetization
augmentation part 9.1905174 magnetization
Broyden mixing:
rms(total) = 0.36423E-02 rms(broyden)= 0.35353E-02
rms(prec ) = 0.40580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3616
5.3504 3.1977 2.4952 1.4807 1.4807 1.0939 1.0939 0.9637 0.9637 0.8014
0.8014 0.8697 0.8697 0.4506 0.5993 0.5993 0.6988 0.6988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.12246719
-Hartree energ DENC = -38276.57226116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85469104
PAW double counting = 34634.85911740 -33965.24789568
entropy T*S EENTRO = -0.03581506
eigenvalues EBANDS = -2588.24999554
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38781761 eV
energy without entropy = -445.35200254 energy(sigma->0) = -445.37587925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1782589E-03 (-0.7558300E-05)
number of electron 325.9999841 magnetization
augmentation part 9.1912055 magnetization
Broyden mixing:
rms(total) = 0.35333E-02 rms(broyden)= 0.35294E-02
rms(prec ) = 0.40000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3734
6.0140 3.0262 2.5544 1.6674 1.2909 1.0763 1.0763 1.0948 1.0948 0.7957
0.7957 0.9214 0.8566 0.8566 0.4506 0.5988 0.5988 0.6625 0.6625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.12246719
-Hartree energ DENC = -38276.38628167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84702618
PAW double counting = 34630.52790460 -33960.91440405
entropy T*S EENTRO = -0.03574046
eigenvalues EBANDS = -2588.43084187
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38799587 eV
energy without entropy = -445.35225541 energy(sigma->0) = -445.37608238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.3356252E-04 (-0.1889475E-05)
number of electron 325.9999841 magnetization
augmentation part 9.1916727 magnetization
Broyden mixing:
rms(total) = 0.35228E-02 rms(broyden)= 0.35223E-02
rms(prec ) = 0.40493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3693
6.1923 3.0354 2.5775 1.6460 1.5084 1.0737 1.0737 1.0959 1.0959 0.7962
0.7962 0.9257 0.9257 0.7787 0.7787 0.4506 0.5993 0.5993 0.7187 0.7187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.12246719
-Hartree energ DENC = -38276.32034244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84491862
PAW double counting = 34628.59385903 -33958.97905986
entropy T*S EENTRO = -0.03577946
eigenvalues EBANDS = -2588.49596672
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38802943 eV
energy without entropy = -445.35224997 energy(sigma->0) = -445.37610294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1552976E-04 (-0.4370747E-06)
number of electron 325.9999841 magnetization
augmentation part 9.1908593 magnetization
Broyden mixing:
rms(total) = 0.10974E-02 rms(broyden)= 0.10721E-02
rms(prec ) = 0.12192E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
7.3153 2.7981 2.7981 2.4483 1.5596 1.2336 1.2336 1.1627 1.1627 0.7985
0.7985 0.9850 0.9850 0.9459 0.4506 0.5992 0.5992 0.7961 0.7961 0.6954
0.6954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.12246719
-Hartree energ DENC = -38276.29070989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84575692
PAW double counting = 34628.94960525 -33959.33455729
entropy T*S EENTRO = -0.03521097
eigenvalues EBANDS = -2588.52727039
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38804496 eV
energy without entropy = -445.35283399 energy(sigma->0) = -445.37630797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.4069918E-04 (-0.5846980E-06)
number of electron 325.9999841 magnetization
augmentation part 9.1906181 magnetization
Broyden mixing:
rms(total) = 0.47168E-03 rms(broyden)= 0.46330E-03
rms(prec ) = 0.53632E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4380
7.3899 2.8408 2.8408 2.4009 1.4777 1.3162 1.3162 1.0902 1.0902 0.7988
0.7988 0.9827 0.9827 0.4506 0.5991 0.5991 0.8733 0.8733 0.7638 0.7638
0.6932 0.6932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.12246719
-Hartree energ DENC = -38276.21802178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84542002
PAW double counting = 34628.63793218 -33959.02228339
entropy T*S EENTRO = -0.03510307
eigenvalues EBANDS = -2588.60037101
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38808566 eV
energy without entropy = -445.35298259 energy(sigma->0) = -445.37638464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7238352E-05 (-0.1481659E-06)
number of electron 325.9999841 magnetization
augmentation part 9.1906181 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23577.12246719
-Hartree energ DENC = -38276.19510660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84496954
PAW double counting = 34628.30394907 -33958.68829725
entropy T*S EENTRO = -0.03511315
eigenvalues EBANDS = -2588.62283591
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38809290 eV
energy without entropy = -445.35297975 energy(sigma->0) = -445.37638851
--------------------------------------------------------------------------------------------------------
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 -89.7196 2 -89.7409 3 -89.7163 4 -89.7121 5 -89.8724
6 -89.8555 7 -89.5696 8 -90.0613 9 -89.5774 10 -90.0543
11 -90.5847 12 -89.6837 13 -89.7225 14 -89.7012 15 -89.7902
16 -89.8109 17 -89.8090 18 -89.6997 19 -90.0508 20 -89.7288
21 -90.0633 22 -89.7131 23 -89.7680 24 -89.7202 25 -89.7152
26 -89.9212 27 -89.8408 28 -89.5442 29 -90.0688 30 -89.5710
31 -90.0542 32 -89.6968 33 -89.7237 34 -89.6931 35 -89.7725
36 -89.7658 37 -89.9709 38 -89.7255 39 -90.0480 40 -89.7366
41 -90.0601 42 -90.6244 43 -76.3960 44 -76.6218 45 -76.8528
46 -76.8493 47 -76.5722 48 -76.3629 49 -76.8482 50 -76.8539
51 -76.4389 52 -76.6266 53 -76.8414 54 -76.8480 55 -76.6251
56 -76.6148 57 -76.8510 58 -76.8450 59 -39.8245 60 -40.1556
61 -40.1846 62 -39.7824 63 -40.1298 64 -40.1853 65 -40.1603
66 -40.2371 67 -39.7793 68 -40.1666 69 -40.1831 70 -39.8048
71 -40.1836 72 -40.1534 73 -38.2132 74 -69.3076 75 -80.8530
76 -80.0916 77 -80.6965 78 -80.3905 79 -78.1895 80 -80.3800
E-fermi : -0.7452 XC(G=0): -5.5290 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.6980 2.00000
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182 1.8353 -0.00000
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200 3.2392 -0.00000
201 3.2957 -0.00000
202 3.3138 -0.00000
203 3.3275 -0.00000
204 3.3474 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2155 2.00000
2 -24.7800 2.00000
3 -24.6989 2.00000
4 -24.1560 2.00000
5 -23.7518 2.00000
6 -22.5292 2.00000
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14 -20.7360 2.00000
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19 -20.5851 2.00000
20 -20.4466 2.00000
21 -20.4419 2.00000
22 -20.3885 2.00000
23 -15.6675 2.00000
24 -11.6991 2.00000
25 -11.6883 2.00000
26 -11.0810 2.00000
27 -11.0568 2.00000
28 -10.8557 2.00000
29 -10.8060 2.00000
30 -10.6937 2.00000
31 -10.6778 2.00000
32 -10.6244 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29704.16967-35393.68670 29266.57353 114.87907 33.36076 82.65886
Hartree 34104.31577-29043.94157 33215.58946 45.56548 39.67784 65.25985
E(xc) -1328.12124 -1329.62179 -1327.42954 0.30283 -0.06589 -0.00561
Local -68066.28219 60169.38553-66704.94642 -159.44932 -78.78586 -152.56310
n-local 894.55484 905.94307 909.48966 -0.72750 -0.13250 1.52165
augment -23.18825 -20.16099 -24.34938 -0.33661 0.20530 1.05293
Kinetic 4565.71666 4547.45229 4502.90309 -1.93644 5.28388 0.70331
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2780798 -20.0735051 -17.6129481 -1.7025077 -0.4564631 -1.3721075
in kB -3.2588581 -15.2911369 -13.4167899 -1.2968975 -0.3477141 -1.0452128
external PRESSURE = -10.6555950 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.352E+02 -.527E+01 0.828E+00 0.466E+01 0.537E-04 0.757E-03 -.287E-04
0.544E+01 -.517E+02 -.606E+01 -.532E+01 0.442E+02 0.571E+01 -.136E+00 0.744E+01 0.373E+00 -.303E-03 0.211E-02 0.339E-03
0.588E+02 -.558E+03 -.106E+03 -.665E+02 0.572E+03 0.109E+03 0.747E+01 -.139E+02 -.310E+01 -.362E-02 -.780E-03 0.242E-02
-.223E+03 -.796E+03 -.708E+02 0.266E+03 0.812E+03 0.616E+02 -.436E+02 -.164E+02 0.913E+01 0.674E-02 -.626E-02 0.372E-02
0.905E+02 -.807E+03 0.360E+03 -.100E+03 0.822E+03 -.403E+03 0.955E+01 -.149E+02 0.427E+02 -.408E-02 -.600E-02 -.665E-02
0.436E+02 -.800E+03 -.331E+03 -.557E+02 0.817E+03 0.375E+03 0.122E+02 -.170E+02 -.436E+02 0.165E-02 -.526E-02 0.957E-02
0.209E+03 -.743E+03 -.138E+02 -.242E+03 0.752E+03 0.263E+02 0.334E+02 -.890E+01 -.126E+02 -.622E-02 -.786E-02 -.300E-02
0.230E+02 -.828E+03 -.408E+02 -.240E+02 0.877E+03 0.433E+02 0.960E+00 -.488E+02 -.248E+01 -.836E-03 0.846E-02 0.111E-02
-.238E+03 -.797E+03 0.257E+03 0.262E+03 0.808E+03 -.267E+03 -.236E+02 -.120E+02 0.950E+01 0.609E-02 -.361E-02 -.159E-01
-----------------------------------------------------------------------------------------------
-.662E+02 0.576E+02 0.348E+02 0.000E+00 -.171E-11 0.568E-13 0.662E+02 -.575E+02 -.348E+02 0.184E-03 -.114E+00 -.730E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50687 7.78878 0.68267 0.002510 0.008313 -0.004214
6.51176 9.75578 4.81886 -0.006559 0.004960 0.007974
0.75966 7.78417 2.08939 0.003540 0.004332 0.015830
0.76132 9.71250 3.44406 0.003960 0.009680 0.020257
6.57004 13.70633 4.73883 0.023180 0.011447 0.066492
0.79913 13.63005 3.33621 0.044247 0.001164 -0.026521
6.51688 11.61997 0.71215 0.023410 0.019766 -0.032618
6.47823 5.81666 4.79166 0.002161 0.001631 0.001247
0.76906 11.62220 2.09988 -0.002135 -0.012566 0.003637
0.72982 5.79768 3.40196 0.003576 0.003979 0.002684
2.62255 16.73864 5.60576 0.234288 0.197996 0.089357
6.50928 7.79869 6.12217 0.003589 -0.000227 -0.002831
6.51230 9.72847 10.17705 0.017287 0.009089 -0.002651
0.76217 7.82509 7.52218 0.005927 0.007788 0.006635
0.76788 9.81415 8.80422 -0.003553 0.004969 -0.024122
6.51483 13.61195 10.28608 0.019710 0.009030 0.013090
0.78406 13.74151 8.94812 0.033753 -0.055663 0.023695
6.52162 11.75098 6.09373 -0.004581 0.004735 -0.013727
6.47834 5.79774 10.21516 0.003468 0.001141 0.001203
0.76799 11.81875 7.50563 -0.005480 -0.013430 0.038998
0.73259 5.82482 8.83195 0.003468 0.015320 -0.007700
2.67473 7.78920 0.68212 0.001266 -0.012316 -0.002782
2.67605 9.77870 4.81973 0.013417 -0.013778 -0.006807
4.59018 7.79180 2.08892 -0.001877 0.016557 0.023866
4.59547 9.71957 3.44886 0.003785 0.016571 0.009737
2.73504 13.71533 4.69042 0.007102 -0.006684 0.025220
4.66018 13.65136 3.34504 0.001049 -0.003999 -0.010864
2.69503 11.61139 0.73470 0.015865 -0.020753 0.015816
2.64604 5.81554 4.78948 -0.000958 0.024954 0.004162
4.61600 11.63714 2.11229 0.032275 -0.021268 -0.017027
4.56248 5.80530 3.40280 -0.000488 0.003826 -0.000617
2.67386 7.80672 6.11615 -0.001161 0.005092 -0.012098
2.68212 9.73152 10.18409 -0.009469 -0.008569 -0.008214
4.58978 7.80771 7.51633 -0.002532 0.001082 -0.000079
4.59441 9.78319 8.80449 0.008643 0.004906 -0.006080
2.68165 13.58722 10.31832 0.054547 -0.003624 0.052007
4.58325 13.66281 8.93554 0.030513 0.104222 -0.069682
2.68188 11.78271 6.09401 -0.006723 -0.004475 -0.003446
2.64806 5.79730 10.21658 -0.000883 -0.003301 0.000972
4.59965 11.76576 7.49557 -0.001575 -0.005295 0.036607
4.56249 5.81488 8.82942 0.000418 0.003621 -0.000850
4.58009 16.70831 8.07240 -0.114161 0.037838 0.011393
2.81379 15.08815 5.58659 -0.003487 0.329930 -0.028001
0.85466 14.93452 2.27966 -0.011993 -0.002229 0.003906
2.56373 4.51294 5.85978 0.000279 0.019301 0.007863
0.64532 4.48733 2.34122 0.002746 0.004227 -0.001703
2.79336 14.91197 0.50834 0.010896 -0.004733 0.041098
1.06137 15.25633 8.36351 -0.156061 -0.034185 -0.215194
2.56200 4.49103 0.44441 0.001306 -0.001372 0.004440
0.64764 4.54035 7.74034 0.001993 0.005443 -0.001414
6.60966 14.99499 5.78307 0.080579 -0.017908 0.002131
4.71170 14.96565 2.30030 0.016266 -0.014752 -0.012350
6.39315 4.51531 5.86299 0.002596 -0.001524 0.003699
4.47931 4.49683 2.33991 0.002527 -0.001172 -0.002068
6.59867 14.93734 0.48055 -0.011141 0.020125 0.010387
4.58042 15.07608 8.07606 -0.009460 0.059020 0.038323
6.39440 4.49142 0.44286 0.001273 -0.002183 0.002487
4.47872 4.52583 7.74385 0.002245 -0.003839 -0.002407
0.08965 15.02700 1.62670 -0.022983 0.008023 -0.012769
7.15292 4.43531 6.51627 0.000677 -0.004040 -0.000236
1.40334 4.39983 1.68837 0.000755 -0.002129 0.001789
2.02048 15.04170 1.14472 -0.007974 0.015080 0.007605
0.47621 15.74317 7.74598 0.108712 -0.036765 0.110020
7.15245 4.40291 1.09553 0.000394 -0.003785 -0.000947
1.40965 4.44868 7.09107 0.000217 0.002207 0.002578
7.21327 15.75544 5.63636 -0.057663 0.040683 -0.054268
3.93658 15.04933 1.65490 0.003811 0.016321 -0.007420
3.32304 4.42580 6.51229 0.001995 0.005584 -0.001496
5.23747 4.40869 1.68730 -0.000220 -0.004537 -0.000016
5.83764 15.05121 1.13619 -0.010658 0.008584 0.005761
3.32026 4.40488 1.09714 0.000612 -0.004144 -0.000198
5.23941 4.44039 7.09210 0.003018 -0.005104 0.000181
3.33240 19.08156 7.13104 -0.012149 -0.105055 0.023240
3.42877 17.42471 7.00485 -0.274316 -0.161866 0.348499
6.06977 17.19661 7.77070 -0.083398 -0.028142 -0.017521
2.27584 17.21652 4.10778 -0.094587 -0.010679 -0.032543
4.19444 17.22927 9.52772 0.030769 -0.048791 0.111133
1.05935 16.90135 6.16051 0.043048 -0.137695 -0.101098
3.31267 20.04507 7.18059 -0.029906 0.314295 0.030952
4.32174 17.44267 5.31819 0.034460 -0.560258 -0.482387
-----------------------------------------------------------------------------------
total drift: 0.041472 0.033276 0.054403
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.3880928985 eV
energy without entropy= -445.3529797458 energy(sigma->0) = -445.37638851
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.723 0.927 0.061 1.712
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.705 0.922 0.162 1.789
6 0.710 0.925 0.153 1.788
7 0.726 0.938 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.059 1.724
10 0.706 0.916 0.148 1.771
11 0.597 0.893 0.463 1.953
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.922 0.057 1.704
15 0.724 0.917 0.059 1.700
16 0.711 0.926 0.152 1.790
17 0.706 0.924 0.168 1.798
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.911 0.054 1.692
21 0.706 0.914 0.148 1.769
22 0.724 0.925 0.057 1.707
23 0.724 0.922 0.060 1.706
24 0.724 0.924 0.057 1.705
25 0.723 0.931 0.062 1.716
26 0.704 0.920 0.172 1.795
27 0.711 0.924 0.153 1.788
28 0.726 0.944 0.060 1.729
29 0.706 0.914 0.148 1.768
30 0.726 0.939 0.059 1.723
31 0.706 0.916 0.148 1.771
32 0.725 0.924 0.057 1.705
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.706
36 0.711 0.933 0.154 1.797
37 0.705 0.916 0.165 1.785
38 0.725 0.918 0.055 1.698
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.056 1.699
41 0.706 0.915 0.149 1.770
42 0.627 0.952 0.484 2.063
43 1.237 2.965 0.005 4.207
44 1.247 2.936 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.246 2.939 0.010 4.195
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.245 2.939 0.010 4.194
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.192
56 1.236 2.971 0.005 4.212
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.146 0.006 0.000 0.152
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 0.137 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 0.136 0.007 0.001 0.144
74 1.033 2.006 0.008 3.047
75 1.474 3.749 0.006 5.229
76 1.474 3.751 0.006 5.231
77 1.475 3.747 0.006 5.228
78 1.471 3.751 0.004 5.226
79 1.471 3.749 0.007 5.227
80 1.492 3.649 0.004 5.145
--------------------------------------------------
tot 61.83 110.30 5.00 177.13
total amount of memory used by VASP MPI-rank0 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 777.823
User time (sec): 776.059
System time (sec): 1.764
Elapsed time (sec): 777.923
Maximum memory used (kb): 1590748.
Average memory used (kb): N/A
Minor page faults: 163862
Major page faults: 0
Voluntary context switches: 8325