iterations/neb0_image06_iter69_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 23:37:44
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 2.39
2 0.850 0.385 0.444- 25 2.35 4 2.35 12 2.35 18 2.37
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 0.857 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 26 2.34 9 2.35 5 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 0.458 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 43 1.59 78 1.60 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 2.35 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 0.387 0.812- 13 2.35 33 2.35 14 2.36 20 2.37
16 0.853 0.538 0.948- 55 1.69 17 2.35 37 2.35 7 2.37
17 0.108 0.541 0.829- 48 1.66 36 2.34 16 2.35 20 2.40
18 0.851 0.463 0.564- 20 2.37 40 2.37 2 2.37 5 2.37
19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39
20 0.100 0.466 0.694- 38 2.37 18 2.37 15 2.37 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 2.37 39 2.38
23 0.350 0.385 0.444- 4 2.35 25 2.35 32 2.35 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.37 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 2.34 27 2.35 38 2.39
27 0.608 0.538 0.309- 52 1.69 26 2.35 5 2.35 30 2.37
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 0.192- 25 2.34 28 2.35 7 2.35 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 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 2.35 22 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38
36 0.356 0.536 0.954- 47 1.69 17 2.34 28 2.34 37 2.35
37 0.601 0.539 0.824- 56 1.68 36 2.35 16 2.35 40 2.38
38 0.349 0.463 0.565- 40 2.37 20 2.37 23 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 0.692- 38 2.37 18 2.37 35 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 0.599 0.659 0.738- 77 1.59 75 1.59 56 1.59 74 1.77
43 0.346 0.594 0.514- 11 1.59 26 1.68
44 0.110 0.590 0.212- 59 1.01 6 1.69
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.366 0.589 0.048- 62 1.01 36 1.69
48 0.140 0.600 0.762- 63 0.98 17 1.66
49 0.335 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.00 21 1.69
51 0.859 0.591 0.534- 66 0.98 5 1.68
52 0.614 0.591 0.214- 67 1.01 27 1.69
53 0.835 0.178 0.541- 60 1.00 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 0.591 0.596 0.743- 42 1.59 37 1.68
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.151- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.042 0.619 0.726- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.00
66 0.930 0.622 0.514- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.761 0.594 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 0.757 0.657- 79 0.94
74 0.482 0.686 0.614- 80 1.46 11 1.76 42 1.77
75 0.795 0.679 0.718- 42 1.59
76 0.324 0.683 0.390- 11 1.58
77 0.525 0.684 0.862- 42 1.59
78 0.129 0.669 0.575- 11 1.60
79 0.425 0.794 0.669- 73 0.94
80 0.615 0.696 0.519- 74 1.46
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)
0.849349840 0.307863940 0.063453570
0.849668580 0.385112920 0.444450120
0.099385700 0.307632600 0.192725370
0.099145410 0.383633650 0.318801600
0.856598750 0.539586550 0.436959300
0.102168550 0.536964570 0.307207610
0.851315620 0.459314330 0.063555940
0.845474200 0.229846670 0.442045160
0.099052570 0.458433140 0.191755780
0.095342490 0.229222740 0.314184460
0.319453570 0.656080990 0.522169540
0.849734790 0.308000960 0.565426860
0.850406110 0.384238790 0.937892510
0.099796030 0.309266970 0.693680440
0.100049630 0.387484330 0.812314470
0.852513630 0.538497430 0.947598630
0.108065680 0.541423680 0.828642210
0.851004940 0.463338470 0.564189580
0.845572730 0.229181420 0.942437980
0.099697980 0.466219300 0.693604700
0.095780850 0.230358410 0.814970830
0.349258350 0.307609880 0.063445010
0.349521280 0.385404800 0.443715200
0.599191420 0.308025300 0.192921680
0.600264390 0.384170890 0.318886710
0.353672350 0.538088400 0.430407450
0.608352990 0.538093920 0.309106630
0.352350430 0.457753490 0.069385180
0.345264950 0.229987280 0.441868660
0.604389430 0.459042500 0.192391190
0.595379920 0.229444210 0.314238210
0.348918160 0.308233920 0.564667910
0.349363680 0.384066120 0.938804140
0.598887780 0.308421240 0.692876710
0.599520020 0.386147690 0.813212520
0.355651270 0.536002930 0.953956330
0.600534470 0.539295090 0.824266820
0.348889650 0.463318230 0.564739610
0.345578980 0.229072610 0.942579690
0.600063330 0.464187860 0.691632910
0.595406800 0.229821630 0.814902430
0.599458690 0.658725480 0.738468160
0.345839310 0.593762480 0.513962190
0.109969470 0.590033840 0.212442600
0.334781890 0.178491950 0.540749420
0.084509640 0.177387470 0.216204230
0.365766860 0.589144670 0.048153660
0.140486930 0.599709450 0.761787530
0.334610680 0.177400020 0.040936930
0.084843980 0.179443240 0.714461690
0.858580110 0.591289330 0.533619780
0.613696340 0.590971600 0.214042650
0.834626960 0.178335160 0.540921470
0.584811070 0.177664470 0.216059960
0.859800570 0.590783190 0.044386500
0.591358730 0.595897200 0.742835820
0.834715980 0.177448630 0.040698850
0.584827890 0.178770540 0.714745640
0.011421120 0.593343440 0.151084240
0.933601990 0.175312730 0.601325330
0.183253680 0.173961240 0.155868190
0.263961720 0.593957450 0.105922530
0.041906490 0.618698660 0.725634510
0.933467700 0.174054890 0.101054000
0.184095510 0.175909050 0.654410340
0.929895850 0.622080300 0.513560790
0.513456420 0.593830760 0.153314860
0.433862490 0.175102680 0.600908320
0.683576340 0.174290850 0.155706010
0.760736320 0.594265870 0.105487600
0.433409400 0.174119470 0.101290340
0.683936840 0.175492930 0.654487860
0.428771020 0.756752500 0.657173360
0.482032690 0.685878180 0.613536180
0.794506270 0.678635400 0.717904850
0.323546470 0.682631250 0.389958790
0.525104120 0.684438000 0.861528070
0.128764220 0.668778150 0.574816560
0.425172620 0.793594530 0.669285270
0.614840990 0.696157340 0.519444570
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)
0.84934984 0.30786394 0.06345357
0.84966858 0.38511292 0.44445012
0.09938570 0.30763260 0.19272537
0.09914541 0.38363365 0.31880160
0.85659875 0.53958655 0.43695930
0.10216855 0.53696457 0.30720761
0.85131562 0.45931433 0.06355594
0.84547420 0.22984667 0.44204516
0.09905257 0.45843314 0.19175578
0.09534249 0.22922274 0.31418446
0.31945357 0.65608099 0.52216954
0.84973479 0.30800096 0.56542686
0.85040611 0.38423879 0.93789251
0.09979603 0.30926697 0.69368044
0.10004963 0.38748433 0.81231447
0.85251363 0.53849743 0.94759863
0.10806568 0.54142368 0.82864221
0.85100494 0.46333847 0.56418958
0.84557273 0.22918142 0.94243798
0.09969798 0.46621930 0.69360470
0.09578085 0.23035841 0.81497083
0.34925835 0.30760988 0.06344501
0.34952128 0.38540480 0.44371520
0.59919142 0.30802530 0.19292168
0.60026439 0.38417089 0.31888671
0.35367235 0.53808840 0.43040745
0.60835299 0.53809392 0.30910663
0.35235043 0.45775349 0.06938518
0.34526495 0.22998728 0.44186866
0.60438943 0.45904250 0.19239119
0.59537992 0.22944421 0.31423821
0.34891816 0.30823392 0.56466791
0.34936368 0.38406612 0.93880414
0.59888778 0.30842124 0.69287671
0.59952002 0.38614769 0.81321252
0.35565127 0.53600293 0.95395633
0.60053447 0.53929509 0.82426682
0.34888965 0.46331823 0.56473961
0.34557898 0.22907261 0.94257969
0.60006333 0.46418786 0.69163291
0.59540680 0.22982163 0.81490243
0.59945869 0.65872548 0.73846816
0.34583931 0.59376248 0.51396219
0.10996947 0.59003384 0.21244260
0.33478189 0.17849195 0.54074942
0.08450964 0.17738747 0.21620423
0.36576686 0.58914467 0.04815366
0.14048693 0.59970945 0.76178753
0.33461068 0.17740002 0.04093693
0.08484398 0.17944324 0.71446169
0.85858011 0.59128933 0.53361978
0.61369634 0.59097160 0.21404265
0.83462696 0.17833516 0.54092147
0.58481107 0.17766447 0.21605996
0.85980057 0.59078319 0.04438650
0.59135873 0.59589720 0.74283582
0.83471598 0.17744863 0.04069885
0.58482789 0.17877054 0.71474564
0.01142112 0.59334344 0.15108424
0.93360199 0.17531273 0.60132533
0.18325368 0.17396124 0.15586819
0.26396172 0.59395745 0.10592253
0.04190649 0.61869866 0.72563451
0.93346770 0.17405489 0.10105400
0.18409551 0.17590905 0.65441034
0.92989585 0.62208030 0.51356079
0.51345642 0.59383076 0.15331486
0.43386249 0.17510268 0.60090832
0.68357634 0.17429085 0.15570601
0.76073632 0.59426587 0.10548760
0.43340940 0.17411947 0.10129034
0.68393684 0.17549293 0.65448786
0.42877102 0.75675250 0.65717336
0.48203269 0.68587818 0.61353618
0.79450627 0.67863540 0.71790485
0.32354647 0.68263125 0.38995879
0.52510412 0.68443800 0.86152807
0.12876422 0.66877815 0.57481656
0.42517262 0.79359453 0.66928527
0.61484099 0.69615734 0.51944457
position of ions in cartesian coordinates (Angst):
6.50865276 7.79702372 0.68766284
6.51109530 9.75344683 4.81662151
0.76160256 7.79116475 2.08861494
0.75976119 9.71598255 3.45493583
6.56420188 13.66567688 4.73544154
0.78292782 13.59927209 3.32928874
6.52371673 11.63268658 0.68877225
6.47895334 5.82114273 4.79055833
0.75904975 11.61036939 2.07810724
0.73061904 5.80534096 3.40489868
2.44800465 16.61603837 5.65888707
6.51160267 7.80049391 6.12767789
6.51674706 9.73130844 10.16418498
0.76474696 7.83255714 7.51759529
0.76669032 9.81350564 8.80326311
6.53289720 13.63809361 10.26937273
0.82811811 13.71220440 8.98021108
6.52133596 11.73460276 6.11426917
6.47970839 5.80429448 10.21344542
0.76399559 11.80756324 7.51677447
0.73397823 5.83410316 8.83205078
2.67640166 7.79058934 0.68757007
2.67841652 9.76083905 4.80865699
4.59166377 7.80111035 2.09074241
4.59988605 9.72958879 3.45585819
2.71022659 13.62773444 4.66443744
4.66186980 13.62787424 3.34986892
2.70009658 11.59315644 0.75194524
2.64579984 5.82470385 4.78864555
4.63149664 11.62580216 2.08499335
4.56245586 5.81094995 3.40548118
2.67379475 7.80639390 6.11945295
2.67720882 9.72693537 10.17406455
4.58933695 7.81113801 7.50888505
4.59418187 9.77965363 8.81299551
2.72539125 13.57491741 10.33827278
4.60195570 13.65829531 8.93279384
2.67357628 11.73409016 6.12022999
2.64820628 5.80153874 10.21498117
4.59834530 11.75611458 7.49540567
4.56266185 5.82050857 8.83130951
4.59371189 16.68301325 8.00297145
2.65020122 15.03774732 5.56994188
0.84270705 14.94331504 2.30229569
2.56546710 4.52052282 5.86024206
0.64760582 4.49255054 2.34306145
2.80290802 14.92079574 0.52185373
1.07656539 15.18836147 8.25568953
2.56415510 4.49286839 0.44364415
0.65016790 4.54461538 7.74280709
6.57938524 14.97511183 5.78297630
4.70281642 14.96706494 2.31963585
6.39582986 4.51655193 5.86210661
4.48146571 4.49956590 2.34149796
6.58873775 14.96229323 0.48102804
4.53164108 15.09181167 8.05030492
6.39651203 4.49409949 0.44106402
4.48159460 4.52757845 7.74588433
0.08752118 15.02713463 1.63733919
7.15428541 4.44000526 6.51671895
1.40429128 4.40577716 1.68918410
2.02276506 15.04268517 1.14791000
0.32113362 15.66928600 7.86388985
7.15325633 4.40814896 1.09514847
1.41074230 4.45510778 7.09201500
7.12588489 15.75493009 5.56559181
3.93466789 15.03947659 1.66151300
3.32473165 4.43468549 6.51219970
5.23831385 4.41412493 1.68742651
5.82959849 15.05049628 1.14319655
3.32125957 4.40978452 1.09770975
5.24107640 4.44456904 7.09285511
3.28571520 19.16566517 7.12195857
3.69386471 17.37068796 6.64905110
6.08838100 17.18725587 7.78012151
2.47936895 17.28845556 4.22608480
4.02392538 17.33421368 9.33660369
0.98673309 16.93760918 6.22943651
3.25814030 20.09873379 7.25321849
4.71158799 17.63102002 5.62935586
--------------------------------------------------------------------------------------------------------
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 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2103088E+04 (-0.1160694E+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 = 23510.33856906
-Hartree energ DENC = -37682.35466198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.55543889
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02230890
eigenvalues EBANDS = -535.51633173
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2103.08805822 eV
energy without entropy = 2103.11036712 energy(sigma->0) = 2103.09549452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2242423E+04 (-0.2152067E+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 = 23510.33856906
-Hartree energ DENC = -37682.35466198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.55543889
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00642135
eigenvalues EBANDS = -2777.96787562
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.33475542 eV
energy without entropy = -139.34117677 energy(sigma->0) = -139.33689587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3232663E+03 (-0.3201094E+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 = 23510.33856906
-Hartree energ DENC = -37682.35466198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.55543889
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00334445
eigenvalues EBANDS = -3101.23113415
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.60109085 eV
energy without entropy = -462.60443530 energy(sigma->0) = -462.60220566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1241228E+02 (-0.1235545E+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 = 23510.33856906
-Hartree energ DENC = -37682.35466198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.55543889
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00349437
eigenvalues EBANDS = -3113.64356392
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.01337070 eV
energy without entropy = -475.01686507 energy(sigma->0) = -475.01453549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4424654E+00 (-0.4419914E+00)
number of electron 326.0000117 magnetization
augmentation part 11.8342810 magnetization
Broyden mixing:
rms(total) = 0.42277E+01 rms(broyden)= 0.42234E+01
rms(prec ) = 0.43814E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23510.33856906
-Hartree energ DENC = -37682.35466198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.55543889
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00350127
eigenvalues EBANDS = -3114.08603620
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.45583608 eV
energy without entropy = -475.45933735 energy(sigma->0) = -475.45700317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2936928E+02 (-0.1257693E+02)
number of electron 326.0000104 magnetization
augmentation part 9.5048911 magnetization
Broyden mixing:
rms(total) = 0.24901E+01 rms(broyden)= 0.24892E+01
rms(prec ) = 0.25167E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0737
1.0737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23510.33856906
-Hartree energ DENC = -38076.83838135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.46546506
PAW double counting = 19941.76553339 -19272.34739386
entropy T*S EENTRO = 0.00396796
eigenvalues EBANDS = -2709.35618949
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.08655501 eV
energy without entropy = -446.09052297 energy(sigma->0) = -446.08787766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1567462E+00 (-0.1589469E+01)
number of electron 326.0000104 magnetization
augmentation part 8.9428894 magnetization
Broyden mixing:
rms(total) = 0.10506E+01 rms(broyden)= 0.10504E+01
rms(prec ) = 0.10755E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1979
1.1979 1.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23510.33856906
-Hartree energ DENC = -38146.93976542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.40022777
PAW double counting = 28382.58011874 -27713.26083038
entropy T*S EENTRO = 0.00336147
eigenvalues EBANDS = -2645.24685668
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.24330124 eV
energy without entropy = -446.24666271 energy(sigma->0) = -446.24442173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.5031655E+00 (-0.1814984E+00)
number of electron 326.0000105 magnetization
augmentation part 9.1632671 magnetization
Broyden mixing:
rms(total) = 0.45011E+00 rms(broyden)= 0.45007E+00
rms(prec ) = 0.46344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4753
1.0405 1.0405 2.3450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23510.33856906
-Hartree energ DENC = -38162.55776568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.33574621
PAW double counting = 31744.50062998 -31074.95445038
entropy T*S EENTRO = 0.00320685
eigenvalues EBANDS = -2631.28794598
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74013573 eV
energy without entropy = -445.74334258 energy(sigma->0) = -445.74120468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.4957659E-01 (-0.5227262E-01)
number of electron 326.0000105 magnetization
augmentation part 9.2223831 magnetization
Broyden mixing:
rms(total) = 0.84989E-01 rms(broyden)= 0.84955E-01
rms(prec ) = 0.90198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4355
2.4972 1.0947 1.0947 1.0554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23510.33856906
-Hartree energ DENC = -38210.49560518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49917781
PAW double counting = 34824.66187452 -34155.33285755
entropy T*S EENTRO = 0.00323116
eigenvalues EBANDS = -2587.24682317
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69055914 eV
energy without entropy = -445.69379031 energy(sigma->0) = -445.69163620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.8562657E-02 (-0.1269293E-01)
number of electron 326.0000105 magnetization
augmentation part 9.1798288 magnetization
Broyden mixing:
rms(total) = 0.49967E-01 rms(broyden)= 0.49925E-01
rms(prec ) = 0.53516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4640
2.3873 1.7733 0.9959 1.0817 1.0817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23510.33856906
-Hartree energ DENC = -38221.68741743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24621782
PAW double counting = 35202.42118497 -34533.04582601
entropy T*S EENTRO = 0.00322315
eigenvalues EBANDS = -2576.85694757
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69912180 eV
energy without entropy = -445.70234495 energy(sigma->0) = -445.70019618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.4395881E-02 (-0.2066693E-02)
number of electron 326.0000105 magnetization
augmentation part 9.1938953 magnetization
Broyden mixing:
rms(total) = 0.18430E-01 rms(broyden)= 0.18414E-01
rms(prec ) = 0.21940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4490
2.5300 1.9769 0.9783 1.1080 1.0504 1.0504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23510.33856906
-Hartree energ DENC = -38220.96819048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11777163
PAW double counting = 35053.57539866 -34384.07643441
entropy T*S EENTRO = 0.00320761
eigenvalues EBANDS = -2577.57571395
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70351768 eV
energy without entropy = -445.70672529 energy(sigma->0) = -445.70458688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2279831E-02 (-0.5616349E-03)
number of electron 326.0000105 magnetization
augmentation part 9.1967517 magnetization
Broyden mixing:
rms(total) = 0.11470E-01 rms(broyden)= 0.11466E-01
rms(prec ) = 0.14459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5113
2.7961 2.4674 0.9570 1.1236 1.1236 1.0558 1.0558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23510.33856906
-Hartree energ DENC = -38223.98606005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29275774
PAW double counting = 35060.70542416 -34391.20792675
entropy T*S EENTRO = 0.00320642
eigenvalues EBANDS = -2574.73364231
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70579751 eV
energy without entropy = -445.70900393 energy(sigma->0) = -445.70686632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2485436E-02 (-0.3763054E-03)
number of electron 326.0000105 magnetization
augmentation part 9.1896340 magnetization
Broyden mixing:
rms(total) = 0.72734E-02 rms(broyden)= 0.72655E-02
rms(prec ) = 0.92853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4129
2.6868 2.3066 1.0529 1.0529 1.1057 1.1057 0.9962 0.9962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23510.33856906
-Hartree energ DENC = -38226.36304015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40411186
PAW double counting = 35043.55568013 -34374.05432955
entropy T*S EENTRO = 0.00320182
eigenvalues EBANDS = -2572.47435032
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70828295 eV
energy without entropy = -445.71148477 energy(sigma->0) = -445.70935022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.6935634E-03 (-0.6220540E-04)
number of electron 326.0000105 magnetization
augmentation part 9.1925985 magnetization
Broyden mixing:
rms(total) = 0.50672E-02 rms(broyden)= 0.50652E-02
rms(prec ) = 0.72781E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3862
2.7731 2.2601 1.4787 1.1117 1.1117 1.0027 1.0027 0.9795 0.7558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23510.33856906
-Hartree energ DENC = -38226.17944631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.39187175
PAW double counting = 35037.74933607 -34368.24916543
entropy T*S EENTRO = 0.00320207
eigenvalues EBANDS = -2572.64521794
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70897651 eV
energy without entropy = -445.71217858 energy(sigma->0) = -445.71004387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1612955E-02 (-0.4063889E-04)
number of electron 326.0000105 magnetization
augmentation part 9.1927552 magnetization
Broyden mixing:
rms(total) = 0.29742E-02 rms(broyden)= 0.29719E-02
rms(prec ) = 0.49037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4890
3.3178 2.4085 2.2152 1.0012 1.0012 1.0739 1.0739 1.1425 0.8610 0.7947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23510.33856906
-Hartree energ DENC = -38226.73568237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.41651064
PAW double counting = 35029.16391411 -34359.67282952
entropy T*S EENTRO = 0.00320186
eigenvalues EBANDS = -2572.10614745
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71058946 eV
energy without entropy = -445.71379132 energy(sigma->0) = -445.71165675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2502223E-02 (-0.3955509E-04)
number of electron 326.0000105 magnetization
augmentation part 9.1933754 magnetization
Broyden mixing:
rms(total) = 0.27614E-02 rms(broyden)= 0.27602E-02
rms(prec ) = 0.34756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5420
3.9103 2.6088 2.3386 0.9848 0.9848 1.0589 1.0589 1.1065 1.1065 0.9020
0.9020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23510.33856906
-Hartree energ DENC = -38227.16158735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42753600
PAW double counting = 35016.65274113 -34347.16399462
entropy T*S EENTRO = 0.00320047
eigenvalues EBANDS = -2571.69143058
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71309169 eV
energy without entropy = -445.71629216 energy(sigma->0) = -445.71415851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1125885E-02 (-0.2852895E-04)
number of electron 326.0000105 magnetization
augmentation part 9.1950455 magnetization
Broyden mixing:
rms(total) = 0.21407E-02 rms(broyden)= 0.21391E-02
rms(prec ) = 0.24961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5136
4.1312 2.5920 2.3901 1.0687 1.0687 1.1123 1.1123 1.0489 1.0489 1.0156
0.7876 0.7876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23510.33856906
-Hartree energ DENC = -38227.09407506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42383521
PAW double counting = 35019.17209746 -34349.68160321
entropy T*S EENTRO = 0.00320025
eigenvalues EBANDS = -2571.75811548
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71421757 eV
energy without entropy = -445.71741782 energy(sigma->0) = -445.71528432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.4236035E-03 (-0.1091838E-04)
number of electron 326.0000105 magnetization
augmentation part 9.1948220 magnetization
Broyden mixing:
rms(total) = 0.17209E-02 rms(broyden)= 0.17193E-02
rms(prec ) = 0.19608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5978
4.8907 2.6887 2.2539 1.8249 1.0218 1.0218 1.2636 1.0012 1.0012 1.0121
1.0121 0.8895 0.8895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23510.33856906
-Hartree energ DENC = -38227.01415066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42563242
PAW double counting = 35028.68013522 -34359.18917553
entropy T*S EENTRO = 0.00320030
eigenvalues EBANDS = -2571.84072620
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71464118 eV
energy without entropy = -445.71784148 energy(sigma->0) = -445.71570794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.3178966E-03 (-0.4180822E-05)
number of electron 326.0000105 magnetization
augmentation part 9.1943049 magnetization
Broyden mixing:
rms(total) = 0.12915E-02 rms(broyden)= 0.12912E-02
rms(prec ) = 0.14334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7011
6.2897 2.9950 2.3659 2.3659 1.0453 1.0453 1.0119 1.0119 0.9459 0.9459
0.9935 0.9935 0.9029 0.9029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23510.33856906
-Hartree energ DENC = -38226.91460852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42571213
PAW double counting = 35034.27166364 -34364.78094637
entropy T*S EENTRO = 0.00320050
eigenvalues EBANDS = -2571.94042373
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71495907 eV
energy without entropy = -445.71815957 energy(sigma->0) = -445.71602591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1370238E-03 (-0.2971891E-05)
number of electron 326.0000105 magnetization
augmentation part 9.1941208 magnetization
Broyden mixing:
rms(total) = 0.77079E-03 rms(broyden)= 0.77039E-03
rms(prec ) = 0.84901E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6770
6.5346 3.0639 2.4195 2.2957 1.0683 1.0683 0.9762 0.9762 1.0109 1.0109
1.0518 1.0518 0.9381 0.9381 0.7514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23510.33856906
-Hartree energ DENC = -38226.76984462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42307989
PAW double counting = 35036.07792205 -34366.58692420
entropy T*S EENTRO = 0.00320069
eigenvalues EBANDS = -2572.08297318
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71509610 eV
energy without entropy = -445.71829679 energy(sigma->0) = -445.71616299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.4218707E-04 (-0.1117166E-05)
number of electron 326.0000105 magnetization
augmentation part 9.1941095 magnetization
Broyden mixing:
rms(total) = 0.41777E-03 rms(broyden)= 0.41737E-03
rms(prec ) = 0.48915E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6742
6.8087 3.0866 2.3741 2.3741 1.0850 1.0850 1.2514 1.2514 1.0274 1.0274
0.9301 0.9301 0.9242 0.9242 0.8539 0.8539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23510.33856906
-Hartree energ DENC = -38226.68274298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42124687
PAW double counting = 35034.08566877 -34364.59437539
entropy T*S EENTRO = 0.00320072
eigenvalues EBANDS = -2572.16857955
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71513828 eV
energy without entropy = -445.71833901 energy(sigma->0) = -445.71620519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.3815262E-04 (-0.4601929E-06)
number of electron 326.0000105 magnetization
augmentation part 9.1941926 magnetization
Broyden mixing:
rms(total) = 0.31069E-03 rms(broyden)= 0.31059E-03
rms(prec ) = 0.37039E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7191
7.3017 3.1931 2.5263 2.1792 2.1792 1.0316 1.0316 0.9993 0.9993 1.0622
1.0622 1.0621 1.0621 0.9104 0.9104 0.8889 0.8257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23510.33856906
-Hartree energ DENC = -38226.60581291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42038095
PAW double counting = 35032.11446181 -34362.62284224
entropy T*S EENTRO = 0.00320070
eigenvalues EBANDS = -2572.24500802
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71517644 eV
energy without entropy = -445.71837714 energy(sigma->0) = -445.71624334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.3866573E-04 (-0.2831508E-06)
number of electron 326.0000105 magnetization
augmentation part 9.1941836 magnetization
Broyden mixing:
rms(total) = 0.28220E-03 rms(broyden)= 0.28213E-03
rms(prec ) = 0.31282E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7421
7.4899 3.5778 2.6847 2.2925 2.2925 1.0868 1.0868 1.1601 1.1601 0.9836
0.9836 0.9648 0.9648 1.0228 0.9727 0.9727 0.8312 0.8312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23510.33856906
-Hartree energ DENC = -38226.51881129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42064410
PAW double counting = 35030.93361566 -34361.44241596
entropy T*S EENTRO = 0.00320066
eigenvalues EBANDS = -2572.33189153
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71521510 eV
energy without entropy = -445.71841577 energy(sigma->0) = -445.71628199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.1618092E-04 (-0.2442827E-06)
number of electron 326.0000105 magnetization
augmentation part 9.1941127 magnetization
Broyden mixing:
rms(total) = 0.15251E-03 rms(broyden)= 0.15237E-03
rms(prec ) = 0.17071E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6841
7.5419 3.6785 2.7556 2.2876 2.2876 1.0809 1.0809 1.1693 1.1693 0.9568
0.9568 0.9607 0.9607 0.9917 0.9917 0.9293 0.8679 0.6656 0.6656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23510.33856906
-Hartree energ DENC = -38226.46847331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42079723
PAW double counting = 35031.28732806 -34361.79647403
entropy T*S EENTRO = 0.00320063
eigenvalues EBANDS = -2572.38205313
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71523128 eV
energy without entropy = -445.71843191 energy(sigma->0) = -445.71629816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.5721944E-05 (-0.1375111E-06)
number of electron 326.0000105 magnetization
augmentation part 9.1941127 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23510.33856906
-Hartree energ DENC = -38226.44706463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42069665
PAW double counting = 35031.37325653 -34361.88224782
entropy T*S EENTRO = 0.00320062
eigenvalues EBANDS = -2572.40352162
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71523701 eV
energy without entropy = -445.71843762 energy(sigma->0) = -445.71630388
--------------------------------------------------------------------------------------------------------
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 -89.2735 2 -89.3086 3 -89.2649 4 -89.2950 5 -89.5933
6 -89.5447 7 -89.1968 8 -89.6267 9 -89.1838 10 -89.6177
11 -91.4241 12 -89.2311 13 -89.2829 14 -89.2502 15 -89.3274
16 -89.5781 17 -89.5424 18 -89.3112 19 -89.6246 20 -89.3136
21 -89.6315 22 -89.2635 23 -89.3430 24 -89.2710 25 -89.2897
26 -89.7812 27 -89.5518 28 -89.1511 29 -89.6290 30 -89.1804
31 -89.6229 32 -89.2464 33 -89.2864 34 -89.2487 35 -89.3368
36 -89.5090 37 -89.8387 38 -89.3495 39 -89.6153 40 -89.3736
41 -89.6316 42 -91.2989 43 -76.9378 44 -76.4612 45 -76.4407
46 -76.4400 47 -76.4431 48 -76.3731 49 -76.4397 50 -76.4433
51 -76.4508 52 -76.4131 53 -76.4324 54 -76.4430 55 -76.4692
56 -76.9296 57 -76.4484 58 -76.4375 59 -39.6886 60 -39.7567
61 -39.7853 62 -39.6965 63 -40.3507 64 -39.7897 65 -39.7580
66 -40.5355 67 -39.5711 68 -39.7678 69 -39.7866 70 -39.6592
71 -39.7843 72 -39.7537 73 -39.7699 74 -71.0513 75 -81.4837
76 -81.3724 77 -81.3520 78 -81.9179 79 -79.3074 80 -81.9349
E-fermi : -0.0388 XC(G=0): -5.5261 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.3824 2.00000
2 -26.1720 2.00000
3 -25.8235 2.00000
4 -25.4748 2.00000
5 -25.3624 2.00000
6 -23.7429 2.00000
7 -21.2409 2.00000
8 -21.1734 2.00000
9 -21.1300 2.00000
10 -21.0694 2.00000
11 -20.9709 2.00000
12 -20.7429 2.00000
13 -20.6684 2.00000
14 -20.6453 2.00000
15 -20.6439 2.00000
16 -20.6424 2.00000
17 -20.6413 2.00000
18 -20.6379 2.00000
19 -20.6368 2.00000
20 -20.2059 2.00000
21 -20.1453 2.00000
22 -20.0949 2.00000
23 -16.5396 2.00000
24 -11.8657 2.00000
25 -11.2544 2.00000
26 -11.1057 2.00000
27 -10.7990 2.00000
28 -10.7653 2.00000
29 -10.6213 2.00000
30 -10.3513 2.00000
31 -10.2987 2.00000
32 -10.1911 2.00000
33 -10.0577 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
19.125 26.687 0.002 0.001 0.000 0.003 0.001 0.000
26.687 37.244 0.002 0.001 0.000 0.004 0.002 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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------------------------ 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 29749.32059-35155.79115 28916.74345 48.92147 -35.90990 -72.51523
Hartree 34136.95794-28853.92029 32943.29394 8.98767 3.48597 7.40845
E(xc) -1329.19937 -1330.42089 -1327.99855 0.18465 -0.08910 -0.25604
Local -68143.69137 59741.65896-66088.36008 -58.00579 23.07225 42.07203
n-local 904.67134 905.19962 906.00349 0.06880 -1.88970 -1.46380
augment -25.23986 -19.45754 -23.13278 -0.21877 0.72500 3.31913
Kinetic 4563.86590 4552.22427 4509.71172 -0.23389 9.83231 21.11741
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.2418361 -15.9503659 -19.1821508 -0.2958524 -0.7731769 -0.3180518
in kB 0.9459776 -12.1503060 -14.6121414 -0.2253677 -0.5889731 -0.2422782
external PRESSURE = -8.6054899 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)
-----------------------------------------------------------------------------------
6.50865 7.79702 0.68766 -0.002655 0.007500 0.030053
6.51110 9.75345 4.81662 0.011816 -0.015831 0.001737
0.76160 7.79116 2.08861 -0.006754 -0.002859 -0.026496
0.75976 9.71598 3.45494 -0.015534 -0.001715 -0.018396
6.56420 13.66568 4.73544 -0.019503 -0.014872 -0.014848
0.78293 13.59927 3.32929 0.023185 -0.002165 -0.043795
6.52372 11.63269 0.68877 -0.018685 -0.024112 0.030539
6.47895 5.82114 4.79056 0.000329 -0.015152 0.006153
0.75905 11.61037 2.07811 0.030677 -0.001472 -0.049051
0.73062 5.80534 3.40490 -0.005058 -0.009845 -0.010963
2.44800 16.61604 5.65889 0.034405 0.091930 -0.142818
6.51160 7.80049 6.12768 -0.005705 -0.013405 0.018052
6.51675 9.73131 10.16418 -0.019636 -0.028912 -0.018205
0.76475 7.83256 7.51760 -0.010526 -0.044011 -0.039771
0.76669 9.81351 8.80326 0.012461 -0.077270 0.074685
6.53290 13.63809 10.26937 0.060376 0.012498 0.067935
0.82812 13.71220 8.98021 -0.029106 -0.179599 -0.022492
6.52134 11.73460 6.11427 -0.007983 0.018272 0.059375
6.47971 5.80429 10.21345 0.001309 0.013647 0.011482
0.76400 11.80756 7.51677 0.001618 -0.030934 -0.040162
0.73398 5.83410 8.83205 0.000472 -0.019436 0.008296
2.67640 7.79059 0.68757 0.008345 0.009778 0.034080
2.67842 9.76084 4.80866 0.006404 0.025139 -0.038361
4.59166 7.80111 2.09074 0.013098 -0.012906 -0.034509
4.59989 9.72959 3.45586 0.026139 -0.033039 -0.004040
2.71023 13.62773 4.66444 -0.030213 -0.139454 -0.053574
4.66187 13.62787 3.34987 -0.067087 0.049509 0.018516
2.70010 11.59316 0.75195 0.011785 0.009303 -0.016690
2.64580 5.82470 4.78865 0.004851 -0.032634 -0.008908
4.63150 11.62580 2.08499 -0.027887 0.033400 0.049931
4.56246 5.81095 3.40548 0.010623 0.002361 -0.011078
2.67379 7.80639 6.11945 0.010087 -0.025497 0.038843
2.67721 9.72694 10.17406 0.021544 0.000718 -0.011269
4.58934 7.81114 7.50889 0.019715 -0.002065 -0.020058
4.59418 9.77965 8.81300 0.003648 -0.013360 0.040500
2.72539 13.57492 10.33827 -0.056561 0.024545 0.024166
4.60196 13.65830 8.93279 -0.026770 0.022259 0.003475
2.67358 11.73409 6.12023 0.007385 0.140604 0.014936
2.64821 5.80154 10.21498 0.005776 -0.011017 0.012090
4.59835 11.75611 7.49541 0.006537 0.011931 -0.054036
4.56266 5.82051 8.83131 0.007332 -0.008487 -0.000627
4.59371 16.68301 8.00297 0.137226 0.374294 0.082615
2.65020 15.03775 5.56994 0.057041 -0.238303 0.002137
0.84271 14.94332 2.30230 0.040238 -0.026112 0.040246
2.56547 4.52052 5.86024 -0.014820 -0.001022 -0.003837
0.64761 4.49255 2.34306 -0.009328 0.006925 0.012756
2.80291 14.92080 0.52185 0.043079 -0.014164 -0.029648
1.07657 15.18836 8.25569 -0.143943 0.163852 -0.100813
2.56416 4.49287 0.44364 -0.011134 -0.002626 -0.013519
0.65017 4.54462 7.74281 -0.011184 0.009262 0.009468
6.57939 14.97511 5.78298 0.042568 0.056372 -0.016967
4.70282 14.96706 2.31964 0.047971 -0.035124 0.036641
6.39583 4.51655 5.86211 -0.009285 0.001414 -0.011578
4.48147 4.49957 2.34150 -0.011201 0.013841 0.015494
6.58874 14.96229 0.48103 0.009168 0.018291 -0.034405
4.53164 15.09181 8.05030 -0.058546 -0.461806 0.149871
6.39651 4.49410 0.44106 -0.003521 0.017091 -0.018962
4.48159 4.52758 7.74588 -0.010270 0.009279 0.015531
0.08752 15.02713 1.63734 -0.044316 0.008715 0.009890
7.15429 4.44001 6.51672 0.011801 0.006813 0.005323
1.40429 4.40578 1.68918 0.012768 0.012881 -0.001761
2.02277 15.04269 1.14791 -0.012412 -0.033570 0.022340
0.32113 15.66929 7.86389 0.066842 -0.087713 0.055876
7.15326 4.40815 1.09515 0.009823 0.010049 0.003545
1.41074 4.45511 7.09202 0.011697 0.015513 -0.003032
7.12588 15.75493 5.56559 -0.132240 -0.052847 -0.011490
3.93467 15.03948 1.66151 -0.003919 -0.020429 0.032709
3.32473 4.43469 6.51220 0.012550 0.014960 0.007612
5.23831 4.41412 1.68743 0.008272 0.009840 -0.000406
5.82960 15.05050 1.14320 -0.001982 -0.022029 0.009622
3.32126 4.40978 1.09771 0.009468 0.007978 0.003032
5.24108 4.44457 7.09286 0.013080 0.006570 -0.002908
3.28572 19.16567 7.12196 0.090779 -0.526363 -0.145052
3.69386 17.37069 6.64905 -0.297453 0.148679 -0.023237
6.08838 17.18726 7.78012 0.094948 -0.040620 0.272226
2.47937 17.28846 4.22608 0.025820 0.118482 -0.109648
4.02393 17.33421 9.33660 -0.026669 -0.055564 -0.097709
0.98673 16.93761 6.22944 0.009638 0.235276 0.055110
3.25814 20.09873 7.25322 -0.075872 0.524280 0.100454
4.71159 17.63102 5.62936 0.133065 0.114293 -0.182227
-----------------------------------------------------------------------------------
total drift: 0.043467 -0.002863 0.035423
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7152370055 eV
energy without entropy= -445.7184376212 energy(sigma->0) = -445.71630388
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.933 0.062 1.717
3 0.723 0.927 0.057 1.708
4 0.722 0.936 0.063 1.720
5 0.705 0.925 0.155 1.786
6 0.708 0.934 0.150 1.791
7 0.724 0.944 0.060 1.728
8 0.706 0.915 0.147 1.769
9 0.723 0.947 0.061 1.731
10 0.706 0.917 0.148 1.771
11 0.631 0.964 0.497 2.091
12 0.724 0.930 0.058 1.712
13 0.722 0.935 0.063 1.719
14 0.724 0.927 0.057 1.708
15 0.722 0.927 0.061 1.711
16 0.708 0.929 0.150 1.787
17 0.707 0.929 0.160 1.796
18 0.723 0.929 0.057 1.709
19 0.706 0.916 0.147 1.770
20 0.724 0.922 0.056 1.702
21 0.706 0.915 0.147 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.931 0.062 1.714
24 0.723 0.925 0.057 1.705
25 0.722 0.935 0.063 1.720
26 0.707 0.913 0.153 1.773
27 0.708 0.926 0.149 1.783
28 0.723 0.950 0.061 1.734
29 0.706 0.916 0.148 1.770
30 0.723 0.945 0.060 1.728
31 0.706 0.916 0.147 1.769
32 0.724 0.930 0.058 1.712
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 1.711
36 0.708 0.936 0.150 1.794
37 0.706 0.910 0.150 1.766
38 0.722 0.926 0.057 1.705
39 0.706 0.918 0.148 1.772
40 0.722 0.925 0.057 1.704
41 0.706 0.915 0.147 1.769
42 0.629 0.964 0.497 2.090
43 1.236 2.981 0.005 4.223
44 1.247 2.932 0.009 4.188
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.246 2.936 0.009 4.191
48 1.247 2.937 0.010 4.195
49 1.247 2.931 0.009 4.187
50 1.246 2.932 0.009 4.188
51 1.246 2.935 0.010 4.192
52 1.247 2.932 0.009 4.188
53 1.247 2.931 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.236 2.976 0.005 4.218
57 1.247 2.931 0.009 4.187
58 1.247 2.932 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 0.150 0.006 0.000 0.156
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.150 0.006 0.000 0.156
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 0.144 0.007 0.001 0.152
74 0.997 2.051 0.019 3.067
75 1.474 3.753 0.006 5.232
76 1.475 3.751 0.006 5.232
77 1.476 3.746 0.006 5.227
78 1.473 3.757 0.005 5.235
79 1.472 3.752 0.008 5.232
80 1.494 3.637 0.010 5.140
--------------------------------------------------
tot 61.81 110.57 5.02 177.40
total amount of memory used by VASP MPI-rank0 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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): 710.976
User time (sec): 709.292
System time (sec): 1.684
Elapsed time (sec): 711.003
Maximum memory used (kb): 1575768.
Average memory used (kb): N/A
Minor page faults: 160643
Major page faults: 0
Voluntary context switches: 7496