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 2024.09.12 20:27:53
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 60
ALGO = Normal (blocked Davidson)
ISPIN = 2
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 0.99 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 Cl 06Sep2000
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 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
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 = 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-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
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 Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.005 0.462 0.079- 46 1.37 22 2.09 3 2.33 18 2.41
2 0.015 0.581 0.509- 43 1.66 60 1.68
3 0.281 0.458 0.170- 20 2.26 1 2.33 10 2.36
4 0.180 0.577 0.245- 61 1.01 44 1.17 43 1.62
5 0.004 0.239 0.434- 49 1.46 25 2.29 6 2.29 16 2.33
6 0.254 0.239 0.319- 50 1.13 24 2.29 5 2.29 8 2.33
7 0.004 0.312 0.064- 8 2.34 27 2.34 18 2.37
8 0.254 0.312 0.188- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.004 0.389 0.438- 75 1.60 29 2.34 10 2.34 16 2.37 11 2.54
10 0.254 0.389 0.315- 9 2.34 28 2.34 3 2.36 8 2.37
11 0.010 0.469 0.580- 75 0.94 32 2.22 13 2.27 9 2.54
12 0.013 0.562 0.989- 45 0.66 62 1.64 33 2.51
13 0.252 0.465 0.700- 41 1.94 11 2.27 19 2.29 30 2.37
14 0.243 0.573 0.788- 41 1.13
15 0.254 0.239 0.819- 51 1.15 34 2.29 17 2.33
16 0.004 0.312 0.564- 42 1.85 5 2.33 36 2.34 17 2.34 9 2.37
17 0.254 0.312 0.688- 42 2.19 15 2.33 16 2.34 19 2.37
18 0.004 0.389 0.938- 19 2.34 38 2.34 7 2.37 1 2.41
19 0.254 0.389 0.815- 13 2.29 18 2.34 37 2.34 17 2.37
20 0.527 0.472 0.060- 48 1.84 3 2.26 22 2.34 37 2.49
21 0.512 0.533 0.424-
22 0.776 0.459 0.182- 46 1.41 1 2.09 29 2.29 23 2.32 20 2.34
23 0.808 0.544 0.259- 22 2.32
24 0.504 0.239 0.434- 52 1.18 25 2.29 6 2.29
25 0.754 0.239 0.319- 53 1.34 52 1.66 5 2.29 24 2.29 27 2.33
26 0.504 0.312 0.064- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.754 0.312 0.188- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.504 0.389 0.438- 30 2.17 29 2.34 10 2.34
29 0.754 0.389 0.315- 22 2.29 9 2.34 28 2.34 27 2.37
30 0.515 0.436 0.605- 28 2.17 32 2.35 13 2.37
31 0.506 0.580 0.977- 47 0.31 33 2.63
32 0.772 0.467 0.697- 11 2.22 30 2.35 38 2.37 33 2.48
33 0.766 0.542 0.845- 48 2.13 32 2.48 12 2.51 31 2.63
34 0.504 0.239 0.934- 54 1.71 35 2.29 15 2.29 26 2.33
35 0.754 0.239 0.819- 55 1.23 34 2.29 36 2.33
36 0.754 0.312 0.688- 42 2.11 35 2.33 16 2.34 38 2.37
37 0.504 0.389 0.938- 19 2.34 38 2.34 26 2.37 20 2.49
38 0.754 0.389 0.815- 18 2.34 37 2.34 32 2.37 36 2.37
39 0.146 0.697 0.745- 66 0.53 56 1.66
40 0.653 0.752 0.628-
41 0.287 0.531 0.787- 14 1.13 13 1.94
42 0.998 0.275 0.711- 16 1.85 36 2.11 17 2.19
43 0.072 0.595 0.366- 44 1.09 4 1.62 2 1.66
44 0.211 0.590 0.346- 43 1.09 4 1.17
45 0.068 0.582 0.994- 12 0.66
46 0.955 0.469 0.200- 1 1.37 22 1.41
47 0.497 0.590 0.965- 31 0.31
48 0.730 0.478 0.969- 65 0.94 20 1.84 33 2.13
49 0.995 0.216 0.556- 5 1.46
50 0.253 0.208 0.245- 69 0.88 6 1.13
51 0.294 0.198 0.788- 15 1.15
52 0.606 0.207 0.401- 24 1.18 25 1.66
53 0.780 0.197 0.247- 72 0.61 25 1.34
54 0.530 0.192 0.045- 73 0.52 34 1.71
55 0.787 0.192 0.801- 35 1.23
56 0.253 0.710 0.875- 39 1.66
57 0.711 0.775 0.144-
58 0.841 0.680 0.824-
59 0.902 0.848 0.001-
60 0.085 0.578 0.656- 2 1.68
61 0.194 0.597 0.166- 4 1.01
62 0.945 0.599 0.105- 12 1.64
63 0.571 0.701 0.275-
64 0.395 0.604 0.123-
65 0.783 0.447 0.934- 48 0.94
66 0.138 0.694 0.697- 39 0.53
67 0.729 0.028 0.587-
68 0.038 0.136 0.458-
69 0.286 0.178 0.212- 50 0.88
70 0.119 0.186 0.650-
71 0.415 0.183 0.615-
72 0.759 0.174 0.238- 53 0.61
73 0.566 0.185 0.082- 54 0.52
74 0.844 0.182 0.673-
75 0.012 0.437 0.533- 11 0.94 9 1.60
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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)
0.005425090 0.462316020 0.079211780
0.015341470 0.580572570 0.509313230
0.281054500 0.458170350 0.170225720
0.180038820 0.576630540 0.244733610
0.003830780 0.239340990 0.433749020
0.253830780 0.239340990 0.318763620
0.003830780 0.312258350 0.064366160
0.253830780 0.312258350 0.188146480
0.003830780 0.388762480 0.437978610
0.253830780 0.388762480 0.314534030
0.009889090 0.468532960 0.579892450
0.013454300 0.561986710 0.989303420
0.252310830 0.464599870 0.699828700
0.243305880 0.573270040 0.788049960
0.253830780 0.239340990 0.818763620
0.003830780 0.312258350 0.564366160
0.253830780 0.312258350 0.688146480
0.003830780 0.388762480 0.937978610
0.253830780 0.388762480 0.814534030
0.526845370 0.471647240 0.059678190
0.511667130 0.532846590 0.424348320
0.775615300 0.459137120 0.182113520
0.808412550 0.543890180 0.259232120
0.503830780 0.239340990 0.433749020
0.753830780 0.239340990 0.318763620
0.503830780 0.312258350 0.064366160
0.753830780 0.312258350 0.188146480
0.503830780 0.388762480 0.437978610
0.753830780 0.388762480 0.314534030
0.514630340 0.435719050 0.605166280
0.506372690 0.579626620 0.977040260
0.771964480 0.467411510 0.696625410
0.766287240 0.541744970 0.844848230
0.503830780 0.239340990 0.933749020
0.753830780 0.239340990 0.818763620
0.753830780 0.312258350 0.688146480
0.503830780 0.388762480 0.937978610
0.753830780 0.388762480 0.814534030
0.146213480 0.697301590 0.745338640
0.653032720 0.751680350 0.628331930
0.286578930 0.530572490 0.787184040
0.997673130 0.274898710 0.711149630
0.071894150 0.594644430 0.365612380
0.210546930 0.589956130 0.346096700
0.067753060 0.581956850 0.993864160
0.955203350 0.468620170 0.199955420
0.496935530 0.590197020 0.965246570
0.729667640 0.477521260 0.969425920
0.994957420 0.215562640 0.555931130
0.253130210 0.207738570 0.244937750
0.293766560 0.197778270 0.787721990
0.606140340 0.207174670 0.401397000
0.780151120 0.197307130 0.246729850
0.529792640 0.192380340 0.045186460
0.786919360 0.192382480 0.801247170
0.252709970 0.709871500 0.875389870
0.711496560 0.775336440 0.144323350
0.841139650 0.680397720 0.824069090
0.901576800 0.848073760 0.001067060
0.084655810 0.577761580 0.655978600
0.193854620 0.597389390 0.165538920
0.945016770 0.598619420 0.104911120
0.570632480 0.700668700 0.274510140
0.394889950 0.603851830 0.122535080
0.783246740 0.447487790 0.934255390
0.138439260 0.693674420 0.697481490
0.729481510 0.028050600 0.586730900
0.038455120 0.135948150 0.458334630
0.286313200 0.177849690 0.211553880
0.119125790 0.186008280 0.649819650
0.415203250 0.183269840 0.615356590
0.759268160 0.174312510 0.238094570
0.565791800 0.185046650 0.082492620
0.844035490 0.181531290 0.673015330
0.011837350 0.437335140 0.532521900
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 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
0.043498497 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
0.333333 0.000000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 225
number of dos NEDOS = 301 number of ions NIONS = 75
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 1476 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 = 40 15 4 16
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 = 2 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 = 605.4 eV augmentation charge cutoff
NELM = 60; 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
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 35.45 1.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 294.0000 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 = 0.11E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.04 189.25
Fermi-wavevector in a.u.,A,eV,Ry = 0.849622 1.605553 9.821477 0.721858
Thomas-Fermi vector in A = 1.965472
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
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 78
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 0.167
0.04349850 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.04613712 0.167
0.04349850 0.00000000 0.04613712 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.33333333 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.50000000 0.167
0.33333333 0.00000000 0.50000000 0.333
position of ions in fractional coordinates (direct lattice)
0.00542509 0.46231602 0.07921178
0.01534147 0.58057257 0.50931323
0.28105450 0.45817035 0.17022572
0.18003882 0.57663054 0.24473361
0.00383078 0.23934099 0.43374902
0.25383078 0.23934099 0.31876362
0.00383078 0.31225835 0.06436616
0.25383078 0.31225835 0.18814648
0.00383078 0.38876248 0.43797861
0.25383078 0.38876248 0.31453403
0.00988909 0.46853296 0.57989245
0.01345430 0.56198671 0.98930342
0.25231083 0.46459987 0.69982870
0.24330588 0.57327004 0.78804996
0.25383078 0.23934099 0.81876362
0.00383078 0.31225835 0.56436616
0.25383078 0.31225835 0.68814648
0.00383078 0.38876248 0.93797861
0.25383078 0.38876248 0.81453403
0.52684537 0.47164724 0.05967819
0.51166713 0.53284659 0.42434832
0.77561530 0.45913712 0.18211352
0.80841255 0.54389018 0.25923212
0.50383078 0.23934099 0.43374902
0.75383078 0.23934099 0.31876362
0.50383078 0.31225835 0.06436616
0.75383078 0.31225835 0.18814648
0.50383078 0.38876248 0.43797861
0.75383078 0.38876248 0.31453403
0.51463034 0.43571905 0.60516628
0.50637269 0.57962662 0.97704026
0.77196448 0.46741151 0.69662541
0.76628724 0.54174497 0.84484823
0.50383078 0.23934099 0.93374902
0.75383078 0.23934099 0.81876362
0.75383078 0.31225835 0.68814648
0.50383078 0.38876248 0.93797861
0.75383078 0.38876248 0.81453403
0.14621348 0.69730159 0.74533864
0.65303272 0.75168035 0.62833193
0.28657893 0.53057249 0.78718404
0.99767313 0.27489871 0.71114963
0.07189415 0.59464443 0.36561238
0.21054693 0.58995613 0.34609670
0.06775306 0.58195685 0.99386416
0.95520335 0.46862017 0.19995542
0.49693553 0.59019702 0.96524657
0.72966764 0.47752126 0.96942592
0.99495742 0.21556264 0.55593113
0.25313021 0.20773857 0.24493775
0.29376656 0.19777827 0.78772199
0.60614034 0.20717467 0.40139700
0.78015112 0.19730713 0.24672985
0.52979264 0.19238034 0.04518646
0.78691936 0.19238248 0.80124717
0.25270997 0.70987150 0.87538987
0.71149656 0.77533644 0.14432335
0.84113965 0.68039772 0.82406909
0.90157680 0.84807376 0.00106706
0.08465581 0.57776158 0.65597860
0.19385462 0.59738939 0.16553892
0.94501677 0.59861942 0.10491112
0.57063248 0.70066870 0.27451014
0.39488995 0.60385183 0.12253508
0.78324674 0.44748779 0.93425539
0.13843926 0.69367442 0.69748149
0.72948151 0.02805060 0.58673090
0.03845512 0.13594815 0.45833463
0.28631320 0.17784969 0.21155388
0.11912579 0.18600828 0.64981965
0.41520325 0.18326984 0.61535659
0.75926816 0.17431251 0.23809457
0.56579180 0.18504665 0.08249262
0.84403549 0.18153129 0.67301533
0.01183735 0.43733514 0.53252190
position of ions in cartesian coordinates (Angst):
0.04157301 11.70870799 0.85843865
0.11756322 14.70369702 5.51955989
2.15374874 11.60371392 1.84478039
1.37965548 14.60386038 2.65224176
0.02935565 6.06159778 4.70065090
1.94513065 6.06159778 3.45452423
0.02935565 7.90831742 0.69755281
1.94513065 7.90831742 2.03899232
0.02935565 9.84587632 4.74648807
1.94513065 9.84587632 3.40868706
0.07578109 11.86615945 6.28444525
0.10310165 14.23298781 10.72133838
1.93348312 11.76654923 7.58422558
1.86447729 14.51875169 8.54030231
1.94513065 6.06159778 8.87315423
0.02935565 7.90831742 6.11618281
1.94513065 7.90831742 7.45762232
0.02935565 9.84587632 10.16511807
1.94513065 9.84587632 8.82731706
4.03726875 11.94503233 0.64674806
3.92095638 13.49497931 4.59877307
5.94361761 11.62819853 1.97361157
6.19494621 13.77467148 2.80936588
3.86090565 6.06159778 4.70065090
5.77668065 6.06159778 3.45452423
3.86090565 7.90831742 0.69755281
5.77668065 7.90831742 2.03899232
3.86090565 9.84587632 4.74648807
5.77668065 9.84587632 3.40868706
3.94366376 11.03510780 6.55834432
3.88038456 14.67973970 10.58843933
5.91564101 11.83775738 7.54951069
5.87213575 13.72034146 9.15583993
3.86090565 6.06159778 10.11928090
5.77668065 6.06159778 8.87315423
5.77668065 7.90831742 7.45762232
3.86090565 9.84587632 10.16511807
5.77668065 9.84587632 8.82731706
1.12044852 17.65999953 8.07742863
5.00425504 19.03720688 6.80939649
2.19608300 13.43738500 8.53091811
7.64526896 6.96213971 7.70691344
0.55093206 15.06008376 3.96223642
1.61344218 14.94134694 3.75073992
0.51919847 14.73875557 10.77076431
7.31981879 11.86836815 2.16696887
3.80806666 14.94744777 10.46062804
5.59151609 12.09379894 10.50592075
7.62445821 5.45938253 6.02477020
1.93976211 5.26122857 2.65445408
2.25116253 5.00897202 8.53674801
4.64491404 5.24694713 4.35004365
5.97837605 4.99703984 2.67387553
4.05985398 4.87226297 0.48969742
6.03024175 4.87231716 8.68332391
1.93654177 17.97834758 9.48682762
5.45226929 19.63632575 1.56406967
6.44573725 17.23188874 8.93065099
6.90887318 21.47848566 0.01156401
0.64872594 14.63250533 7.10901064
1.48552734 15.12960317 1.79398832
7.24175801 15.16075515 1.13694908
4.37281376 17.74527563 2.97493776
3.02608118 15.29327222 1.32794452
6.00209809 11.33316527 10.12476857
1.06087389 17.56813710 7.55878825
5.59008976 0.71041511 6.35855531
0.29468543 3.44305004 4.96709155
2.19404668 4.50425682 2.29266440
0.91287284 4.71088290 7.04226450
3.18174403 4.64152862 6.66877936
5.81834784 4.41467349 2.58029276
4.33571914 4.68652847 0.89399397
6.46792836 4.59749776 7.29364212
0.09071080 11.07603722 5.77107829
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 38169
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.3333 0.0000 0.5000 plane waves: 38178
maximum and minimum number of plane-waves per node : 38281 38169
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 530052. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7045. kBytes
fftplans : 26165. kBytes
grid : 93566. kBytes
one-center: 460. kBytes
wavefun : 372816. 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 294.0000000 magnetization 75.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1388
Maximum index for augmentation-charges 1514 (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 : 3735
total energy-change (2. order) : 0.2861978E+04 (-0.1015398E+05)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24492.39418728
-Hartree energ DENC = -34196.85577187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.10186372
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.01333444
eigenvalues EBANDS = -850.20359924
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2861.97767867 eV
energy without entropy = 2861.96434423 energy(sigma->0) = 2861.97323386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4815
total energy-change (2. order) :-0.2077709E+04 (-0.1976149E+04)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24492.39418728
-Hartree energ DENC = -34196.85577187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.10186372
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.00327746
eigenvalues EBANDS = -2927.90228694
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 784.26893400 eV
energy without entropy = 784.26565653 energy(sigma->0) = 784.26784151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4410
total energy-change (2. order) :-0.3110629E+03 (-0.3050487E+03)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24492.39418728
-Hartree energ DENC = -34196.85577187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.10186372
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = -0.04111006
eigenvalues EBANDS = -3238.92079087
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 473.20604254 eV
energy without entropy = 473.24715261 energy(sigma->0) = 473.21974590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) :-0.9790980E+01 (-0.9735988E+01)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24492.39418728
-Hartree energ DENC = -34196.85577187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.10186372
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = -0.04536080
eigenvalues EBANDS = -3248.70752027
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 463.41506241 eV
energy without entropy = 463.46042320 energy(sigma->0) = 463.43018267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4815
total energy-change (2. order) :-0.2629485E+00 (-0.2627304E+00)
number of electron 293.9999802 magnetization 69.3357659
augmentation part 0.8492759 magnetization 55.6029591
Broyden mixing:
rms(total) = 0.35521E+03 rms(broyden)= 0.35521E+03
rms(prec ) = 0.35522E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24492.39418728
-Hartree energ DENC = -34196.85577187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.10186372
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = -0.04527465
eigenvalues EBANDS = -3248.97055489
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 463.15211393 eV
energy without entropy = 463.19738858 energy(sigma->0) = 463.16720548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4014
total energy-change (2. order) : 0.1916898E+03 (-0.3647532E+02)
number of electron 293.9999831 magnetization 60.7527663
augmentation part -1.4202709 magnetization 41.4133627
Broyden mixing:
rms(total) = 0.16565E+03 rms(broyden)= 0.16565E+03
rms(prec ) = 0.16566E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8343
1.8343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24492.39418728
-Hartree energ DENC = -34852.93924909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.05120298
PAW double counting = 11698995.73945678-11698341.69188762
entropy T*S EENTRO = -0.07436205
eigenvalues EBANDS = -2476.67329504
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 654.84191115 eV
energy without entropy = 654.91627320 energy(sigma->0) = 654.86669850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4671
total energy-change (2. order) :-0.1736107E+03 (-0.5811471E+02)
number of electron 293.9999841 magnetization 61.6467113
augmentation part -1.7366644 magnetization 41.0306761
Broyden mixing:
rms(total) = 0.87062E+02 rms(broyden)= 0.87061E+02
rms(prec ) = 0.87594E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0085
1.8648 0.1523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24492.39418728
-Hartree energ DENC = -34858.91904090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.19262015
PAW double counting = 39521827.50472850-39521192.58195971
entropy T*S EENTRO = 0.00506342
eigenvalues EBANDS = -2636.40025718
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 481.23119948 eV
energy without entropy = 481.22613606 energy(sigma->0) = 481.22951167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4914
total energy-change (2. order) :-0.7515384E+03 (-0.1790144E+03)
number of electron 293.9999887 magnetization 57.5568926
augmentation part -1.0343682 magnetization 39.8136457
Broyden mixing:
rms(total) = 0.12933E+03 rms(broyden)= 0.12933E+03
rms(prec ) = 0.13074E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1285
1.9950 0.6953 0.6953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24492.39418728
-Hartree energ DENC = -34631.06899300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.85784943
PAW double counting = 42195983.24416658-42195350.72147856
entropy T*S EENTRO = -0.03198701
eigenvalues EBANDS = -3639.01675799
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -270.30715536 eV
energy without entropy = -270.27516835 energy(sigma->0) = -270.29649302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 5076
total energy-change (2. order) :-0.1020096E+04 (-0.1653041E+03)
number of electron 293.9999934 magnetization 51.4314136
augmentation part -3.3537250 magnetization 29.9265306
Broyden mixing:
rms(total) = 0.11125E+03 rms(broyden)= 0.11125E+03
rms(prec ) = 0.11414E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2687
2.3956 1.4670 0.8745 0.3376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24492.39418728
-Hartree energ DENC = -35694.92513801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72876892
PAW double counting = 42080695.36845940-42080067.06238261
entropy T*S EENTRO = 0.00263789
eigenvalues EBANDS = -3616.94591398
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1290.40352320 eV
energy without entropy = -1290.40616109 energy(sigma->0) = -1290.40440249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 6039
total energy-change (2. order) : 0.1480947E+04 (-0.1010246E+04)
number of electron 293.9999918 magnetization 48.8608231
augmentation part -4.9410673 magnetization 30.8300823
Broyden mixing:
rms(total) = 0.78415E+02 rms(broyden)= 0.78414E+02
rms(prec ) = 0.78897E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1904
2.9467 1.5742 0.7988 0.3162 0.3162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24492.39418728
-Hartree energ DENC = -35763.74292278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.41106087
PAW double counting = 39726820.71606107-39726190.50643503
entropy T*S EENTRO = 0.00169929
eigenvalues EBANDS = -2179.76626742
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 190.54324119 eV
energy without entropy = 190.54154190 energy(sigma->0) = 190.54267476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 5274
total energy-change (2. order) :-0.2955165E+03 (-0.2723564E+03)
number of electron 293.9999887 magnetization 48.2140543
augmentation part -1.6067256 magnetization 28.4347860
Broyden mixing:
rms(total) = 0.67192E+02 rms(broyden)= 0.67192E+02
rms(prec ) = 0.67703E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0581
3.0299 1.5962 0.8077 0.3239 0.3239 0.2672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24492.39418728
-Hartree energ DENC = -35817.71409809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.07018328
PAW double counting = 39714390.57750195-39713760.67845779
entropy T*S EENTRO = 0.03296098
eigenvalues EBANDS = -2419.69136529
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.97322977 eV
energy without entropy = -105.00619075 energy(sigma->0) = -104.98421676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4698
total energy-change (2. order) : 0.8339235E+02 (-0.3168134E+02)
number of electron 293.9999887 magnetization 46.0113429
augmentation part -2.1696758 magnetization 25.9958693
Broyden mixing:
rms(total) = 0.62848E+02 rms(broyden)= 0.62848E+02
rms(prec ) = 0.63392E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0536
3.5617 1.6262 0.7748 0.4067 0.4067 0.2996 0.2996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24492.39418728
-Hartree energ DENC = -35710.55156367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.93403060
PAW double counting = 39650950.23720232-39650319.89465784
entropy T*S EENTRO = 0.02285736
eigenvalues EBANDS = -2435.75879217
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.58087820 eV
energy without entropy = -21.60373556 energy(sigma->0) = -21.58849732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4482
total energy-change (2. order) : 0.9127948E+02 (-0.1480509E+02)
number of electron 293.9999910 magnetization 45.2036772
augmentation part -2.9822600 magnetization 17.5099117
Broyden mixing:
rms(total) = 0.55242E+02 rms(broyden)= 0.55242E+02
rms(prec ) = 0.55903E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0292
3.6095 1.6353 0.7744 0.6502 0.6502 0.3244 0.3244 0.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24492.39418728
-Hartree energ DENC = -36204.75249895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 441.90968755
PAW double counting = 39889549.33166757-39888921.23849189
entropy T*S EENTRO = -0.01519845
eigenvalues EBANDS = -1850.96661102
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 69.69860000 eV
energy without entropy = 69.71379846 energy(sigma->0) = 69.70366615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4923
total energy-change (2. order) : 0.3149024E+03 (-0.2458282E+02)
number of electron 293.9999891 magnetization 43.7918941
augmentation part -3.2833044 magnetization 17.9550288
Broyden mixing:
rms(total) = 0.48424E+02 rms(broyden)= 0.48424E+02
rms(prec ) = 0.48933E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0343
3.7034 1.6446 0.9345 0.9345 0.7633 0.3879 0.3879 0.2763 0.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24492.39418728
-Hartree energ DENC = -35850.15793433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 415.09896293
PAW double counting = 39692840.76195208-39692211.72177681
entropy T*S EENTRO = 0.01113960
eigenvalues EBANDS = -1864.82133929
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 384.60104937 eV
energy without entropy = 384.58990977 energy(sigma->0) = 384.59733617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 5274
total energy-change (2. order) : 0.2787218E+03 (-0.3512399E+02)
number of electron 293.9999875 magnetization 43.8927730
augmentation part -4.6688188 magnetization 15.0721167
Broyden mixing:
rms(total) = 0.30201E+02 rms(broyden)= 0.30201E+02
rms(prec ) = 0.30596E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9426
3.5880 1.6291 0.9625 0.9625 0.7829 0.3846 0.3846 0.2649 0.2335 0.2335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24492.39418728
-Hartree energ DENC = -35781.08518752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.98220355
PAW double counting = 39554773.08276336-39554142.41491774
entropy T*S EENTRO = 0.03372371
eigenvalues EBANDS = -1640.70577226
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 663.32285828 eV
energy without entropy = 663.28913458 energy(sigma->0) = 663.31161705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 5256
total energy-change (2. order) :-0.6928254E+01 (-0.1745561E+02)
number of electron 293.9999872 magnetization 44.7950718
augmentation part -4.4313416 magnetization 16.7928056
Broyden mixing:
rms(total) = 0.17832E+02 rms(broyden)= 0.17832E+02
rms(prec ) = 0.18314E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8591
2.9446 1.4364 1.1090 1.1090 0.7596 0.4483 0.4483 0.3394 0.3394 0.2580
0.2580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24492.39418728
-Hartree energ DENC = -35767.61309493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 383.23345329
PAW double counting = 39481684.00342257-39481053.11070543
entropy T*S EENTRO = -0.01740005
eigenvalues EBANDS = -1645.53111677
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 656.39460387 eV
energy without entropy = 656.41200391 energy(sigma->0) = 656.40040388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4599
total energy-change (2. order) :-0.1786954E+02 (-0.5303845E+01)
number of electron 293.9999865 magnetization 45.2620247
augmentation part -3.8774038 magnetization 21.1035967
Broyden mixing:
rms(total) = 0.32978E+02 rms(broyden)= 0.32978E+02
rms(prec ) = 0.33071E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7989
2.9464 1.4243 1.0697 1.0697 0.7284 0.4310 0.4310 0.3517 0.3517 0.2607
0.2607 0.2620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24492.39418728
-Hartree energ DENC = -35741.59777699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.48985434
PAW double counting = 39211899.99904144-39211268.03270184
entropy T*S EENTRO = 0.01096890
eigenvalues EBANDS = -1638.77436691
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 638.52506411 eV
energy without entropy = 638.51409521 energy(sigma->0) = 638.52140781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4473
total energy-change (2. order) : 0.3806073E+01 (-0.2382812E+01)
number of electron 293.9999865 magnetization 45.0723191
augmentation part -3.8449907 magnetization 20.9786837
Broyden mixing:
rms(total) = 0.35031E+02 rms(broyden)= 0.35031E+02
rms(prec ) = 0.35110E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7443
2.9481 1.4287 1.0618 1.0618 0.7355 0.4192 0.4192 0.3523 0.3523 0.2628
0.2628 0.1859 0.1859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24492.39418728
-Hartree energ DENC = -35811.92267791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.50995025
PAW double counting = 39301645.13991375-39301013.39185411
entropy T*S EENTRO = 0.00498490
eigenvalues EBANDS = -1572.43922467
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 642.33113742 eV
energy without entropy = 642.32615252 energy(sigma->0) = 642.32947579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4284
total energy-change (2. order) :-0.2290160E+01 (-0.1871441E+01)
number of electron 293.9999863 magnetization 44.9382263
augmentation part -3.8294307 magnetization 20.4871310
Broyden mixing:
rms(total) = 0.36047E+02 rms(broyden)= 0.36047E+02
rms(prec ) = 0.36123E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7215
2.9583 1.4277 1.0539 1.0539 0.7382 0.3455 0.3455 0.4199 0.4199 0.3526
0.3526 0.2616 0.2616 0.1092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24492.39418728
-Hartree energ DENC = -35820.24481324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32273389
PAW double counting = 39279634.46487338-39279002.60251483
entropy T*S EENTRO = 0.00930816
eigenvalues EBANDS = -1566.33865533
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 640.04097721 eV
energy without entropy = 640.03166905 energy(sigma->0) = 640.03787449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4302
total energy-change (2. order) : 0.2384672E+01 (-0.9132539E+00)
number of electron 293.9999862 magnetization 43.8270822
augmentation part -3.7838778 magnetization 19.7704846
Broyden mixing:
rms(total) = 0.35543E+02 rms(broyden)= 0.35543E+02
rms(prec ) = 0.35619E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7897
2.7861 1.4278 1.0080 1.0080 1.0983 1.0983 0.6102 0.4822 0.4822 0.3758
0.3758 0.2727 0.2727 0.2737 0.2737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24492.39418728
-Hartree energ DENC = -35819.85300490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.90818505
PAW double counting = 39296168.45993222-39295536.55900327
entropy T*S EENTRO = 0.01756171
eigenvalues EBANDS = -1564.97806716
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 642.42564884 eV
energy without entropy = 642.40808713 energy(sigma->0) = 642.41979494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3897
total energy-change (2. order) : 0.1782494E+02 (-0.9124962E+01)
number of electron 293.9999860 magnetization 42.4998521
augmentation part -3.5723308 magnetization 20.5774742
Broyden mixing:
rms(total) = 0.21761E+02 rms(broyden)= 0.21761E+02
rms(prec ) = 0.21838E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8250
2.6933 1.5531 1.5531 1.4026 1.0385 1.0385 0.5224 0.5224 0.5629 0.4052
0.4052 0.3310 0.3310 0.3071 0.2673 0.2673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24492.39418728
-Hartree energ DENC = -35765.25985684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34189435
PAW double counting = 38946259.52017070-38945626.87821230
entropy T*S EENTRO = -0.00214109
eigenvalues EBANDS = -1599.90131467
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 660.25058534 eV
energy without entropy = 660.25272643 energy(sigma->0) = 660.25129904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4356
total energy-change (2. order) : 0.7020670E+01 (-0.3413984E+01)
number of electron 293.9999852 magnetization 42.5100959
augmentation part -3.1778465 magnetization 23.2855326
Broyden mixing:
rms(total) = 0.27554E+02 rms(broyden)= 0.27554E+02
rms(prec ) = 0.27599E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7802
2.6593 1.5439 1.5439 1.4000 1.0531 1.0531 0.6054 0.5307 0.5307 0.3869
0.3869 0.2986 0.2986 0.2598 0.2598 0.2563 0.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24492.39418728
-Hartree energ DENC = -35739.57638660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60546093
PAW double counting = 38943667.88945220-38943034.33082260
entropy T*S EENTRO = 0.01900324
eigenvalues EBANDS = -1619.76549673
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 667.27125563 eV
energy without entropy = 667.25225239 energy(sigma->0) = 667.26492122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4662
total energy-change (2. order) :-0.1423809E+01 (-0.6305638E+00)
number of electron 293.9999852 magnetization 42.9535737
augmentation part -3.0556508 magnetization 23.0512648
Broyden mixing:
rms(total) = 0.52529E+02 rms(broyden)= 0.52529E+02
rms(prec ) = 0.52547E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7347
2.6095 1.5480 1.5480 1.3871 1.0382 1.0382 0.5965 0.5246 0.5246 0.3889
0.3889 0.2869 0.2869 0.2613 0.2613 0.2246 0.2246 0.0860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24492.39418728
-Hartree energ DENC = -35709.47857116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.67905247
PAW double counting = 38862896.31653465-38862262.68814180
entropy T*S EENTRO = 0.00321790
eigenvalues EBANDS = -1648.41469086
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 665.84744639 eV
energy without entropy = 665.84422848 energy(sigma->0) = 665.84637375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4167
total energy-change (2. order) :-0.1151841E+02 (-0.3354808E+00)
number of electron 293.9999851 magnetization 41.6344437
augmentation part -3.0452760 magnetization 21.5106656
Broyden mixing:
rms(total) = 0.52327E+02 rms(broyden)= 0.52327E+02
rms(prec ) = 0.52345E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7491
2.4215 1.6992 1.6992 1.4152 0.9735 0.9735 0.6894 0.6045 0.6045 0.3274
0.4114 0.4114 0.3349 0.3349 0.3197 0.3197 0.2676 0.2676 0.1578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24492.39418728
-Hartree energ DENC = -35702.11101741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.11787329
PAW double counting = 38906175.91610236-38905542.27864042
entropy T*S EENTRO = 0.01380487
eigenvalues EBANDS = -1658.75912825
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 654.32903963 eV
energy without entropy = 654.31523476 energy(sigma->0) = 654.32443801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4203
total energy-change (2. order) : 0.2212609E+02 (-0.1675281E+01)
number of electron 293.9999851 magnetization 40.5458338
augmentation part -3.0053076 magnetization 20.3939906
Broyden mixing:
rms(total) = 0.60469E+02 rms(broyden)= 0.60469E+02
rms(prec ) = 0.60484E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7442
2.5109 1.6002 1.6002 1.4181 0.9257 0.9257 0.5158 0.6853 0.6853 0.6420
0.4891 0.4891 0.3779 0.3779 0.3190 0.3190 0.3155 0.2678 0.2678 0.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24492.39418728
-Hartree energ DENC = -35683.50511727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.51175819
PAW double counting = 38430547.63389012-38429913.94400159
entropy T*S EENTRO = 0.00876995
eigenvalues EBANDS = -1668.68021199
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 676.45513260 eV
energy without entropy = 676.44636265 energy(sigma->0) = 676.45220928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------