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: smukh...@binghamton.edu Webpage: http://shanphys.wix.com/academic
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