[Wien] problem in using wien2k and wannier90
Shantanu Mukherjee
smukherj at binghamton.edu
Mon Sep 19 16:19:54 CEST 2016
Deal All,
I recently installed a WIEN14.2 version on a 64 bit centos machine. I have
gfortran and BLAS and LAPACK libraries. The installation went fine except
for a problem with using REAL*8 with gfortran for which I followed Prof.
Blaha's suggestion in one of the previous posts i.e ”In SRC_IRelast/TWS.f
change REAL*16 to REAL*8,In C_fitdivELC.f put a "!" in lines 52 and 57.and
in SRC_lapwso/modules.F replace
! INTEGER,allocatable :: rc_index(:,:,:)
logical,allocatable :: rc_index(:,:,:)”
This seemed to rectify the problem when I ran siteconfig_lapw again.
My problem started when I tried the standard GaAs example for wannier90
given in “
http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/exercises-X.pdf
”.
Although the GaAs wien2k run using w2web seems to go fine and generate the
band structure (using xcrysden) the wannier90 run does not converge. I am
not sure if the problem is in wien2k,wien2wannier or wannier90. Note that
running the wannier90 test cases with “make test” were ok. I have tried to
figure it out myself using the forums but now I give up and ask for help.
Below I provide some information which may help to identify the problem.
Using w2web I put the input as a=b=c=10.683 bohr, position (0,0,0) for Ga
and (¼,1/4,1/4) for As, RMT 1% (although I have tried other numbers as
well), LDA, 600 k-points, and the scf cycle converged at 7 iterations
1) The converged total energies show the following warning
Analysis of parameter:
:ENE :DIS :CTO001 :CTO002
in GaAs4.scf (showing last 10 / 1 lines)
--- ENE -----------
:ENE : ********** TOTAL ENERGY IN Ry = -8398.84295808
:ENE : ********** TOTAL ENERGY IN Ry = -8398.84135516
:ENE : ********** TOTAL ENERGY IN Ry = -8398.83808818
:ENE : *WARNING** TOTAL ENERGY IN Ry = -8398.83267816
:ENE : *WARNING** TOTAL ENERGY IN Ry = -8398.83083549
:ENE : ********** TOTAL ENERGY IN Ry = -8398.83071099
:ENE : *WARNING** TOTAL ENERGY IN Ry = -8398.83069417
:DIS : CHARGE DISTANCE ( 0.1804684 for atom 1 spin 1) 0.1628256
:DIS : CHARGE DISTANCE ( 0.1619742 for atom 1 spin 1) 0.1492341
:DIS : CHARGE DISTANCE ( 0.1242199 for atom 1 spin 1) 0.1199980
:DIS : CHARGE DISTANCE ( 0.1631673 for atom 1 spin 1) 0.1107164
:DIS : CHARGE DISTANCE ( 0.0327336 for atom 2 spin 1) 0.0249893
:DIS : CHARGE DISTANCE ( 0.0167046 for atom 1 spin 1) 0.0124960
:DIS : CHARGE DISTANCE ( 0.0036841 for atom 2 spin 1) 0.0033918
--- atom dependend parameter CTO -----------
:CTO001: CHARGE SPHERE 1 = 29.557223
:CTO001: CHARGE SPHERE 1 = 29.544430
:CTO001: CHARGE SPHERE 1 = 29.469202
:CTO001: CHARGE SPHERE 1 = 29.484474
:CTO001: CHARGE SPHERE 1 = 29.488943
:CTO001: CHARGE SPHERE 1 = 29.488389
:CTO001: CHARGE SPHERE 1 = 29.486742
:CTO002: CHARGE SPHERE 2 = 31.161938
:CTO002: CHARGE SPHERE 2 = 31.180932
:CTO002: CHARGE SPHERE 2 = 31.295344
:CTO002: CHARGE SPHERE 2 = 31.273928
:CTO002: CHARGE SPHERE 2 = 31.259657
:CTO002: CHARGE SPHERE 2 = 31.256005
:CTO002: CHARGE SPHERE 2 = 31.255270
2)*The scf1 file *
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga :e__0001: OVERALL ENERGY
PARAMETER IS 0.1104 OVERALL BASIS SET ON ATOM IS LAPW :E2_0001: E( 2)=
-0.8030 E(BOTTOM)= -0.907 E(TOP)= -0.699 0 1 130 APW+lo :E2_0001: E( 2)=
0.5104 LOCAL ORBITAL :E0_0001: E( 0)= 0.1104 APW+lo :E1_0001: E( 1)= 0.1104
APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL
ENERGY PARAMETER IS 0.1104 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E(
2)= -2.2900 E(BOTTOM)= -2.324 E(TOP)= -2.256 0 1 132 APW+lo :E2_0002: E(
2)= 0.5104 LOCAL ORBITAL :E0_0002: E( 0)= -0.1511 E(BOTTOM)= -1.267 E(TOP)=
0.965 3 4 203 APW+lo :E0_0002: E( 0)= 0.5104 LOCAL ORBITAL :E1_0002: E( 1)=
0.1104 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 198LOs: 29
RKM= 6.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.2819973
-2.2819973 -2.2819973 -2.2812662 -2.2812662 :EIG00006: -0.7829672
-0.7829672 -0.7829672 -0.7772550 -0.7772550 :EIG00011: -0.6314395 0.3087903
0.3087903 0.3087903 0.3293028 :EIG00016: 0.5796614 0.5796614 0.5796614
0.8486523 1.0602318 :EIG00021: 1.0602318 1.1501546 1.1501546 1.1501546
1.3582225 ******************************************************** :KPT :
NUMBER OF K-POINTS: 29
*scf2 file:* Insulator, EF-inconsistency corrected :GAP : 0.0205 Ry = 0.279
eV (provided you have a proper k-mesh) Bandranges (emin - emax) and
occupancy: :BAN00004: 4 -2.281266 -2.280751 2.00000000 :BAN00005: 5
-2.281266 -2.280585 2.00000000 :BAN00006: 6 -0.790888 -0.782967 2.00000000
:BAN00007: 7 -0.782967 -0.778463 2.00000000 :BAN00008: 8 -0.782967
-0.778377 2.00000000 :BAN00009: 9 -0.778377 -0.776109 2.00000000 :BAN00010:
10 -0.777255 -0.775319 2.00000000 :BAN00011: 11 -0.631440 -0.443740
2.00000000 :BAN00012: 12 -0.196936 0.308790 2.00000000 :BAN00013: 13
0.023044 0.308790 2.00000000 :BAN00014: 14 0.061141 0.308790 2.00000000
:BAN00015: 15 0.329303 0.642057 0.00000000 :BAN00016: 16 0.423012 0.714462
0.00000000 :BAN00017: 17 0.579661 1.047732 0.00000000 :BAN00018: 18
0.579661 1.047732 0.00000000 :BAN00019: 19 0.848085 1.112808 0.00000000
Energy to separate low and high energystates: -0.24694 :NOE : NUMBER OF
ELECTRONS = 28.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.3087903416 :GMA
: POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000
0.00000 0.00000 MULT= 1 ZZ= 31.000 Ga LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2
:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 11.4876 (RMT= 2.2800 )
:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.8189
0.7244 9.9292 0.0117 0.0000 0.0000 0.0000 3.9556 5.9737 0.0000 0.0000
0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL001: 0.1562 -0.5360 0.0613 -0.5170 9.8450 -0.7781 0.0033 -0.7035 Q-s-hi
E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.6627 -0.1103
0.6630 0.1199 0.0842 0.1214 0.0084 0.1057 :POS002: ATOM 2 X,Y,Z = 0.25000
0.25000 0.25000 MULT= 1 ZZ= 33.000 As LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2
:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 13.2560 (RMT= 2.2800 )
:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.3428
1.881810.0219 0.0068 0.0000 0.0000 0.0000 3.9982 6.0236 0.0000 0.0000
0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL002: 1.1706 -0.5140 0.0259 -0.6669 9.9810 -2.2802 0.0031 -0.7274 Q-s-hi
E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1722 -0.0456
1.8559 0.1003 0.0409 0.0537 0.0037 0.0724 :CHA : TOTAL VALENCE CHARGE
INSIDE UNIT CELL = 28.000000 :SUM : SUM OF EIGENVALUES = -31.275937939
2) *Day file:*
Calculating GaAs4 in /home/shantanu/WIEN2k/GaAs4
on localhost.localdomain with PID 9369
using WIEN2k_14.2 (Release 15/10/2014) in /home/shantanu/WIENROOT
start (Fri Sep 16 13:40:23 EDT 2016) with lapw0 (40/99 to go)
cycle 1 (Fri Sep 16 13:40:23 EDT 2016) (40/99 to go)
> lapw0 (13:40:23) 1.995u 0.025s 0:02.02 99.5% 0+0k 0+536io 0pf+0w
> lapw1 -c (13:40:25) 1.306u 0.013s 0:01.32 99.2% 0+0k 0+5384io 0pf+0w
> lapw2 -c (13:40:26) 0.485u 0.011s 0:00.49 100.0% 0+0k 0+552io 0pf+0w
> lcore (13:40:27) 0.016u 0.000s 0:00.01 100.0% 0+0k 0+248io 0pf+0w
> mixer (13:40:27) 0.024u 0.002s 0:00.02 100.0% 0+0k 0+784io 0pf+0w
:ENERGY convergence: 0 0.0001 0
:CHARGE convergence: 0 0.0000 0
ec cc and fc_conv 0 1 1
cycle 2 (Fri Sep 16 13:40:27 EDT 2016) (39/98 to go)
> lapw0 (13:40:27) 1.984u 0.016s 0:02.00 99.5% 0+0k 0+496io 0pf+0w
> lapw1 -c (13:40:29) 1.298u 0.017s 0:01.31 99.2% 0+0k 0+4992io 0pf+0w
> lapw2 -c (13:40:31) 0.481u 0.012s 0:00.49 100.0% 0+0k 0+520io 0pf+0w
> lcore (13:40:31) 0.017u 0.000s 0:00.01 100.0% 0+0k 0+200io 0pf+0w
> mixer (13:40:31) 0.021u 0.004s 0:00.02 100.0% 0+0k 0+744io 0pf+0w
:ENERGY convergence: 0 0.0001 0
:CHARGE convergence: 0 0.0000 0
ec cc and fc_conv 0 1 1
cycle 3 (Fri Sep 16 13:40:32 EDT 2016) (38/97 to go)
> lapw0 (13:40:32) 1.986u 0.009s 0:01.99 99.4% 0+0k 0+496io 0pf+0w
> lapw1 -c (13:40:34) 1.274u 0.020s 0:01.29 100.0% 0+0k 0+4992io 0pf+0w
> lapw2 -c (13:40:35) 0.477u 0.013s 0:00.49 97.9% 0+0k 0+520io 0pf+0w
> lcore (13:40:36) 0.016u 0.001s 0:00.01 100.0% 0+0k 0+200io 0pf+0w
> mixer (13:40:36) 0.024u 0.004s 0:00.03 66.6% 0+0k 0+752io 0pf+0w
:ENERGY convergence: 0 0.0001 .0040684400000000
:CHARGE convergence: 0 0.0000 .1242199
ec cc and fc_conv 0 1 1
cycle 4 (Fri Sep 16 13:40:36 EDT 2016) (37/96 to go)
> lapw0 (13:40:36) 1.992u 0.019s 0:02.01 99.5% 0+0k 0+496io 0pf+0w
> lapw1 -c (13:40:38) 1.314u 0.021s 0:01.33 100.0% 0+0k 0+5016io 0pf+0w
> lapw2 -c (13:40:39) 0.494u 0.013s 0:00.50 100.0% 0+0k 0+520io 0pf+0w
> lcore (13:40:40) 0.021u 0.001s 0:00.02 100.0% 0+0k 0+200io 0pf+0w
> mixer (13:40:40) 0.028u 0.002s 0:00.03 66.6% 0+0k 0+752io 0pf+0w
:ENERGY convergence: 0 0.0001 .0070435100000000
:CHARGE convergence: 0 0.0000 .1631673
ec cc and fc_conv 0 1 1
cycle 5 (Fri Sep 16 13:40:40 EDT 2016) (36/95 to go)
> lapw0 (13:40:40) 1.933u 0.011s 0:01.94 100.0% 0+0k 0+496io 0pf+0w
> lapw1 -c (13:40:42) 1.308u 0.015s 0:01.32 99.2% 0+0k 0+5032io 0pf+0w
> lapw2 -c (13:40:44) 0.500u 0.020s 0:00.52 100.0% 0+0k 0+520io 0pf+0w
> lcore (13:40:44) 0.021u 0.000s 0:00.02 100.0% 0+0k 0+200io 0pf+0w
> mixer (13:40:44) 0.026u 0.004s 0:00.03 66.6% 0+0k 0+752io 0pf+0w
:ENERGY convergence: 0 0.0001 .0045476800000000
:CHARGE convergence: 0 0.0000 .0327336
ec cc and fc_conv 0 1 1
cycle 6 (Fri Sep 16 13:40:45 EDT 2016) (35/94 to go)
> lapw0 (13:40:45) 1.993u 0.011s 0:02.00 100.0% 0+0k 0+496io 0pf+0w
> lapw1 -c (13:40:47) 1.303u 0.025s 0:01.33 99.2% 0+0k 0+5032io 0pf+0w
> lapw2 -c (13:40:48) 0.506u 0.013s 0:00.52 98.0% 0+0k 0+520io 0pf+0w
> lcore (13:40:49) 0.021u 0.000s 0:00.02 100.0% 0+0k 0+200io 0pf+0w
> mixer (13:40:49) 0.028u 0.005s 0:00.03 66.6% 0+0k 0+752io 0pf+0w
:ENERGY convergence: 0 0.0001 .0010458350000000
:CHARGE convergence: 0 0.0000 .0167046
ec cc and fc_conv 0 1 1
cycle 7 (Fri Sep 16 13:40:49 EDT 2016) (34/93 to go)
> lapw0 (13:40:49) 2.059u 0.013s 0:02.07 99.5% 0+0k 0+496io 0pf+0w
> lapw1 -c (13:40:51) 1.292u 0.019s 0:01.31 99.2% 0+0k 0+5016io 0pf+0w
> lapw2 -c (13:40:53) 0.477u 0.013s 0:00.49 97.9% 0+0k 0+520io 0pf+0w
> lcore (13:40:53) 0.021u 0.000s 0:00.02 100.0% 0+0k 0+200io 0pf+0w
> mixer (13:40:53) 0.026u 0.006s 0:00.03 66.6% 0+0k 0+744io 0pf+0w
:ENERGY convergence: 1 0.0001 .0000790700000000
:CHARGE convergence: 0 0.0000 .0036841
ec cc and fc_conv 1 1 1
> stop
3) Waanier90 : part of case.wout file
------
SYSTEM
------
Lattice Vectors (Ang)
a_1 0.000000 2.826600 2.826600
a_2 2.826600 0.000000 2.826600
a_3 2.826600 2.826600 0.000000
Unit Cell Volume: 45.16719 (Ang^3)
Reciprocal-Space Vectors (Ang^-1)
b_1 -1.111439 1.111439 1.111439
b_2 1.111439 -1.111439 1.111439
b_3 1.111439 1.111439 -1.111439
*----------------------------------------------------------------------------*
| Site Fractional Coordinate Cartesian Coordinate (Ang) |
+----------------------------------------------------------------------------+
| 1 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 |
| 2 1 0.25000 0.25000 0.25000 | 1.41330 1.41330 1.41330 |
*----------------------------------------------------------------------------*
------------
K-POINT GRID
------------
Grid size = 8 x 8 x 8 Total points = 512
*---------------------------------- MAIN
------------------------------------*
| Number of Wannier Functions : 8 |
| Number of input Bloch states : 8 |
| Output verbosity (1=low, 5=high) : 1 |
| Timing Level (1=low, 5=high) : 1 |
| Optimisation (0=memory, 3=speed) : 3 |
| Length Unit : Ang |
| Post-processing setup (write *.nnkp) : F |
| Using Gamma-only branch of algorithms : F |
*----------------------------------------------------------------------------*
*------------------------------- WANNIERISE
---------------------------------*
| Total number of iterations : 10000 |
| Number of CG steps before reset : 5 |
| Trial step length for line search : 2.000 |
| Convergence tolerence : 0.100E-09 |
| Convergence window : 3 |
Initial State
WF centre and spread 1 ( 0.022492, 0.028047, -0.106514 ) -929.42394321
WF centre and spread 2 ( -0.088018, 0.028952, 0.091923 ) -1115.74442216
WF centre and spread 3 ( 0.009105, 0.051833, 0.119883 ) -1052.43576494
WF centre and spread 4 ( -0.032926, 0.145453, 0.132634 ) -1168.04324707
WF centre and spread 5 ( 1.399829, -1.428058, -1.416149 ) -346.96112854
WF centre and spread 6 ( 1.548581, -0.893086, -1.148976 ) -199.04960857
WF centre and spread 7 ( 1.258439, -0.958322, -0.813398 ) -219.05617672
WF centre and spread 8 ( 1.350995, -1.187869, -1.077141 ) -205.93642155
Sum of centres and spreads ( 5.468497, -4.213050, -4.217736 ) -5236.65071276
0 -0.524E+04 0.0000000000 -5236.6507127586 0.76 <-- CONV
O_D= 193.7185747 O_OD= 14243.5418685 O_TOT= -5236.6507128 <-- SPRD
“as you can see the problem already shows up in the initial state and as
expected from this there is no convergence”. In the scf1 file the E(TOP)
does not go to -200 for the RMT=1% but does so if I take RMT=3%. But the
lack of convergence of wannier90 is irrespective of that. I did not want to
put too much info here but please let me know if you require some more info
about input or output files. Looking forward to getting some guidance from
you.
Best Regards,
Shantanu.
Shantanu Mukherjee
Post Doctoral Researcher
State University Of New York-Binghamton
Email: smukherj at binghamton.edu
Webpage: http://shanphys.wix.com/academic
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