[Wien] L2main - QTL-B Error
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Sat Jan 28 20:31:52 CET 2017
Dear Prof. Peter,
I was running a hexagonal structure. The parent structure was conversed
without any error.
Now, I wanted to dope "N" for "O" site in a unit cell of two formula unit.
Again, it ran without any error.
At this point I wanted to see effect of "Ueff" on the band gap as you
reported in one of your paper for CuFeO2 (you applied Ueff to get
insulating state from metallic one in original unit cell). So I ran LDA+U
calculation with SP.
But I am getting QTL-B Error in second scf cycle.
I went through almost all the threads discussed on the mailing address and
also on FAQ page.
I tried to put -in1new in the job command and also tried to remove some
rows in case.in1c file, but I could not solve the problem.
Below I am mentioning all necessary information here.
Could you please suggest me where it the real problem?
More information:
[bhamu at gu test]$ * cat *.error*
...... part or errro message........
L2main - QTL-B Error
cp: cannot stat `.in.tmp': No such file or directory
[bhamu at gu test]$
[bhamu at gu test]$ *cat 1N_PBE.scf2up*
:GAP (global) : 0.0 Ry = 0.0 eV (metal)
:GAP (this spin): 0.0 Ry = 0.0 eV (metal)
Bandranges (emin - emax) and occupancy:
:BAN00032: 32 0.234181 0.256231 1.00000000
:BAN00033: 33 0.258943 0.283440 1.00000000
:BAN00034: 34 0.265243 0.292541 1.00000000
:BAN00035: 35 0.281872 0.307806 1.00000000
:BAN00036: 36 0.288085 0.323209 1.00000000
:BAN00037: 37 0.301512 0.335168 1.00000000
:BAN00038: 38 0.307992 0.349697 1.00000000
:BAN00039: 39 0.331935 0.376121 1.00000000
:BAN00040: 40 0.347596 0.405973 1.00000000
:BAN00041: 41 0.355257 0.430945 1.00000000
:BAN00042: 42 0.380716 0.436909 0.97895388
:BAN00043: 43 0.521466 0.774717 0.00000000
:BAN00044: 44 0.629115 0.797754 0.00000000
:BAN00045: 45 0.727855 0.858880 0.00000000
:BAN00046: 46 0.816121 0.907572 0.00000000
:BAN00047: 47 0.871806 1.046633 0.00000000
Energy to separate low and high energystates: -0.20670
:NOE : NUMBER OF ELECTRONS = 83.000
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4345293298
:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
[bhamu at gu test]$
[bhamu at gu test]$ *cat 2N_PBE.scf1up*
LDA+U potential added for atom type 2 L= 2 spin up
:LMAX-WF: 10 Non-Spherical LMAX: 4
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga1
:e__0001: OVERALL ENERGY PARAMETER IS 0.1663
OVERALL BASIS SET ON ATOM IS LAPW
:E2_0001: E( 2)= 0.5663
APW+lo
:E2_0001: E( 2)= -0.5610 E(BOTTOM)= -0.863 E(TOP)= -0.259 0 1
149
LOCAL ORBITAL
:E0_0001: E( 0)= 0.1663
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga2
:e__0002: OVERALL ENERGY PARAMETER IS 0.1663
OVERALL BASIS SET ON ATOM IS LAPW
:E2_0002: E( 2)= 0.5663
APW+lo
:E2_0002: E( 2)= -0.5027 E(BOTTOM)= -0.806 E(TOP)= -0.199 0 1
157
LOCAL ORBITAL
:E0_0002: E( 0)= 0.1663
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu1
:e__0003: OVERALL ENERGY PARAMETER IS 0.1663
OVERALL BASIS SET ON ATOM IS LAPW
:E1_0003: E( 1)= 0.1663
APW+lo
:E1_0003: E( 1)= -4.7658 E(BOTTOM)= -4.955 E(TOP)= -4.577 1 2
153
LOCAL ORBITAL
:E2_0003: E( 2)= 0.1991 E(BOTTOM)= -0.323 E(TOP)= 0.721 0 1
151
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu2
:e__0004: OVERALL ENERGY PARAMETER IS 0.1663
OVERALL BASIS SET ON ATOM IS LAPW
:E1_0004: E( 1)= 0.1663
APW+lo
:E1_0004: E( 1)= -4.7652 E(BOTTOM)= -4.954 E(TOP)= -4.576 1 2
151
LOCAL ORBITAL
:E2_0004: E( 2)= 0.2002 E(BOTTOM)= -0.321 E(TOP)= 0.722 0 1
154
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1
:e__0005: OVERALL ENERGY PARAMETER IS 0.1663
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0005: E( 0)= 0.5663
APW+lo
:E0_0005: E( 0)= -0.8579 E(BOTTOM)= -2.500 E(TOP)= 0.784 1 2
263
LOCAL ORBITAL
:E1_0005: E( 1)= 0.1663
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2
:e__0006: OVERALL ENERGY PARAMETER IS 0.1663
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0006: E( 0)= 0.5663
APW+lo
:E0_0006: E( 0)= -0.8542 E(BOTTOM)= -2.496 E(TOP)= 0.788 1 2
259
LOCAL ORBITAL
:E1_0006: E( 1)= 0.1663
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 3
:e__0007: OVERALL ENERGY PARAMETER IS 0.1663
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0007: E( 0)= 0.5663
APW+lo
:E0_0007: E( 0)= -0.8112 E(BOTTOM)= -2.453 E(TOP)= 0.831 1 2
264
LOCAL ORBITAL
:E1_0007: E( 1)= 0.1663
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N 1
:e__0008: OVERALL ENERGY PARAMETER IS 0.1663
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0008: E( 0)= 0.5663
APW+lo
:E0_0008: E( 0)= -1.0700 E(BOTTOM)= -2.221 E(TOP)= -200.000 1 -1
211
LOCAL ORBITAL
:E1_0008: E( 1)= 0.1663
APW+lo
K= 0.00000 0.00000 0.00000 1
:RKM : MATRIX SIZE 1195LOs: 64 RKM= 6.97 WEIGHT= 1.00 PGR:
EIGENVALUES ARE:
:EIG00001: -4.7318144 -4.7304792 -4.7203634 -4.7203634
-4.7189756
:EIG00006: -4.7189756 -1.1720240 -1.0887219 -1.0698359
-0.7355016
:EIG00011: -0.6119027 -0.6119027 -0.5914993 -0.5861038
-0.5861038
:EIG00016: -0.5383841 -0.5383841 -0.5240571 -0.5040782
-0.5040782
:EIG00021: -0.1865686 -0.0818015 -0.0292971 0.0851021
0.0851021
:EIG00026: 0.1080843 0.1080843 0.1290190 0.1377509
0.1377509
:EIG00031: 0.1629217 0.1692510 0.2412125 0.2412125
0.2420840
:EIG00036: 0.2420840 0.2447355 0.2447355 0.2874760
0.2874760
:EIG00041: 0.3660459 0.3660459 0.4708364 0.6271784
0.6517766
:EIG00046: 0.8269108 0.8365871 0.9504029 1.2289349
1.3048612
:EIG00051: 1.3048612 1.3081817 1.3456058 1.3456058
1.5981178
:EIG00056: 1.6405507 1.6405507 1.6995215 1.6995215
1.7298064
:EIG00061: 1.7364526 1.7364526 1.7397191 1.7558580
1.7558580
:EIG00066: 1.7644399 1.8577514
:WAR : 5 EIGENVALUES BELOW THE ENERGY -10.20000
********************************************************
:WAR : 5 EIGENVALUES BELOW THE ENERGY -10.20000
:KPT : NUMBER OF K-POINTS: 32
[bhamu at gu test]$
*Case.in1c file: (part of *.in1c)*
WFFIL EF=.36626705833333166168 (WFFIL, WFPRI, ENFIL, SUPWF)
7.00 10 4 ELPA pxq hm (R-MT*K-MAX,MAX L IN
WF,V-NMT,lib,gridshape,hm/lm)
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
2 0.30 0.0000 CONT 1
2 -1.09 0.0010 CONT 1
0 0.30 0.0000 CONT 1
>>>* same line is removed just below this row and same
was repeated for remaining bottom rows*
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
2 0.30 0.0000 CONT 1
2 -1.09 0.0010 CONT 1
0 0.30 0.0000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
1 0.30 0.0000 CONT 1
1 -5.32 0.0001 STOP 1
2 0.30 0.0010 CONT 1
1 0.30 0.0000 CONT 1
K-VECTORS FROM UNIT:4 -10.2 1.5 171 emin / de (emax=Ef+de) /
nband
case.inorb
[bhamu at gu test]$ *vi case.inorb*
1 1 0 nmod, natorb, ipr
PRATT 1.0 BROYD/PRATT, mixing
2 1 2 iatom nlorb, lorb
1 nsic 0..AMF, 1..SIC, 2..HFM
0.587975893 0.00 U J (Ry) Note: we recommend to use U_eff = U-J
and J=0
[bhamu at gu test]$
Sincerely
Bhamu
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