analyse.f0000644000175300001440000001052213156007362012331 0ustar witha1kkusersC Purpose of this code is to test a FLOSIC code using given set of systems C This set of systems includes some atoms & some small molecules. C Integrated charge,total enrgies,eigen values & FOD forces will be compared with C results stored in each test directory. These stored results are from c the calculations done with 0524 codes which we believe to be the c perfect code. c output will be wrttien in RESULTS program analyse double precision fdf(100,3),f(100,6),df(100,3),eig(300,2),E(2),dE & dx,C(2),M,A,B,D,EE character(100) d_name(10),cmd,t_name logical exist OPEN(unit=3,file="RESULTS") do i=1,10 write(cmd,*)i cmd=adjustl(cmd) d_name(i)=trim('test') // trim(cmd) print *,d_name(i) call chdir(d_name(i)) call chdir("run") C Reading data from the calculation C Energy & integrated charge CALL SYSTEM("cat SUMMARY | grep '[^ ]' | wc -l > nlines.txt") OPEN(UNIT=2,FILE="nlines.txt") READ(2,*) N CLOSE(2) CALL SYSTEM("rm nlines.txt") OPEN(2,FILE="SUMMARY") DO J=1,N-1 READ(2,*) END DO READ(2,*) M,A,B,D,C(1),E(1),EE CLOSE(2) C FOD forces open(unit=2,file="fforce.dat") open(unit=4,file="FRMORB") read(4,*) NU,ND CLOSE(4) do j=1,NU+ND read(2,*)(f(j,k),k=1,3) end do CLOSE(2) C Eigenvalues call system(" grep ENERG EVALUES|awk '{print $9}' > EIGV") CALL SYSTEM("cat EIGV | grep '[^ ]' | wc -l > nlines.txt") OPEN(UNIT=2,FILE="nlines.txt") READ(2,*) NEIG CLOSE(2) CALL SYSTEM("rm nlines.txt") OPEN(2,FILE="EIGV") DO J=1,NEIG READ(2,*) eig(J,1) END DO CLOSE(2) call system("rm EIGV") C Reading from DATA directory call chdir("../DATA") C Reapeating above steps C Energy & intergrated charge CALL SYSTEM("cat SUMMARY | grep '[^ ]' | wc -l > nlines.txt") OPEN(UNIT=2,FILE="nlines.txt") READ(2,*) N CLOSE(2) CALL SYSTEM("rm nlines.txt") OPEN(2,FILE="SUMMARY") DO J=1,N-1 READ(2,*) END DO READ(2,*) M,A,B,D,C(2),E(2),EE CLOSE(2) C FOD forces open(unit=2,file="fforce.dat") open(unit=4,file="FRMORB") read(4,*) NU,ND CLOSE(4) do j=1,NU+ND read(2,*)(f(j,k),k=4,6) end do CLOSE(2) C Eigenvalues call system(" grep ENERG EVALUES |awk '{print $9}' > EIGV") CALL SYSTEM("cat EIGV | grep '[^ ]' | wc -l > nlines.txt") OPEN(UNIT=2,FILE="nlines.txt") READ(2,*) NEIG CLOSE(2) CALL SYSTEM("rm nlines.txt") OPEN(2,FILE="EIGV") DO J=1,NEIG READ(2,*) eig(J,2) END DO CLOSE(2) call system("rm EIGV") C Reading the name of the test calculation C "TEST" file contains the name inquire(file="TEST",exist=exist) if(exist) then open(unit=2,file="TEST") read(2,*)t_name close(2) else t_name=d_name(i) end if C All data collected C Going back to main directory call chdir("../..") C Comparing data write(3,98)i,":",t_name write(3,99) " THIS CALCULATION","PERFECT CODE" write(3,99) " ----------------","------------" write(3,*) " TOTAL CHARGE " write(3,100) C(1), C(2), " Difference:", C(2)-C(1) write(3,*) " TOTAL ENERGY " write(3,100) E(1), E(2), " Difference:", E(2)-E(1) write(3,*) " " write(3,*) " FOD FORCES " do j=1,NU+ND write(3,101)(f(j,k),k=1,3),(f(j,k),k=4,6) end do write(3,*) " " write(3,*) " EIGENVALUES " do j=1,NEIG write(3,102)(eig(j,k),k=1,2),"Difference:",eig(j,2)-eig(j,1) end do write(3,*) " ---------------------------------------------------- &---------------------------------------------------" end do close(3) 98 format("TEST",I3,A,A28) 99 format(10x,A20,25x,A15) 100 format(10x,F15.9,30x,F15.9,7x,A14,G16.9) 101 format(2x,3(F10.6,2x),11x,3(F10.6)) 102 format(12x,G14.6,28x,G14.6,A22,G14.6) end output0000644000175300001440000000102113156007362012003 0ustar witha1kkuserstest1: **** input files copied **** running FLOSIC code for test1 ..... done test2: copying files for finite difference FOD force calcculations **** input files copied **** running FLOSIC code for test2 ..... done **** calculations are finished **** analysing data ... test1 test2 analysing finished please see RESULTS for analysed data README0000644000175300001440000000203713160755746011423 0ustar witha1kkusers Main directory (This is where you are) | ------------------------------ ... | | | test1 test2 test3 | | | ------- -------- ------- | | | | | | DATA run DATA run DATA run DATA : This where the results from perfect code and input files for new calculations are stored. run : This where the new calculation is done. steps : 1. The FLO-SIC code that you are going to test should be copied to the Main directory.(runscript assumes that the name of the FLOSIC coede is FLOSIC.EXE) 2. Execute runs.sh (since FLO_SIC code is called in runs.sh, this might take sometime) 3. Look in the RESULTS (in main directory) for a comparision of the calculations and stored results. RESULTS0000644000175300001440000010273113160753335011621 0ustar witha1kkusersTEST 1:O_atom_with_optimized_FODs THIS CALCULATION PERFECT CODE ---------------- ------------ TOTAL CHARGE 7.992296914 7.999999991 Difference: 0.770307700E-02 TOTAL ENERGY -75.249911611 -75.284615823 Difference:-0.347042120E-01 FOD FORCES 0.000000 0.000000 0.000000 -0.000066 0.000590 0.000178 0.000000 0.000000 0.000000 -0.000029 -0.000105 -0.000059 0.000000 0.000000 0.000000 -0.000039 -0.000093 -0.000054 0.000000 0.000000 0.000000 0.000000 -0.000120 -0.000039 0.000000 0.000000 0.000000 0.000024 -0.000098 -0.000031 0.000000 0.000000 0.000000 0.000201 0.000000 0.000001 0.000000 0.000000 0.000000 0.000113 0.000017 -0.000028 0.000000 0.000000 0.000000 -0.000001 -0.000013 0.000012 EIGENVALUES -20.6794 -20.6736 Difference: 0.580000E-02 -20.6069 -20.6218 Difference: -0.149000E-01 -1.30750 -1.29971 Difference: 0.779000E-02 -1.11895 -1.13423 Difference: -0.152800E-01 -0.713958 -0.706665 Difference: 0.729300E-02 -0.708200 -0.703618 Difference: 0.458200E-02 -0.631641 -0.627909 Difference: 0.373200E-02 -0.587730 -0.587920 Difference: -0.190000E-03 -0.182151 -0.226955 Difference: -0.448040E-01 -0.123841 -0.226920 Difference: -0.103079 0.771844E-01 0.797523E-01 Difference: 0.256790E-02 ------------------------------------------------------------------------------------------------------- TEST 2:Ar_atom_with_optimized_FODs THIS CALCULATION PERFECT CODE ---------------- ------------ TOTAL CHARGE 17.999999989 17.999999989 Difference: 0.00000000 TOTAL ENERGY -528.537430248 -528.537430303 Difference:-0.549999868E-07 FOD FORCES -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000001 -0.000002 -0.000000 0.000001 0.000001 0.000000 0.000001 0.000002 0.000000 0.000001 0.000000 -0.000001 -0.000001 0.000000 -0.000002 -0.000001 -0.000000 0.000001 -0.000001 -0.000000 0.000002 -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 EIGENVALUES -118.413 -118.413 Difference: 0.00000 -12.0655 -12.0654 Difference: 0.100000E-03 -9.46819 -9.46811 Difference: 0.800000E-04 -9.46807 -9.46800 Difference: 0.700000E-04 -9.46807 -9.46799 Difference: 0.800000E-04 -1.18332 -1.18326 Difference: 0.600000E-04 -0.616848 -0.616781 Difference: 0.670000E-04 -0.616821 -0.616753 Difference: 0.680000E-04 -0.616821 -0.616753 Difference: 0.680000E-04 0.610807E-01 0.611315E-01 Difference: 0.508000E-04 ------------------------------------------------------------------------------------------------------- TEST 3:Si_atom_with_optimized_FODs THIS CALCULATION PERFECT CODE ---------------- ------------ TOTAL CHARGE 13.988882469 13.999999999 Difference: 0.111175300E-01 TOTAL ENERGY -289.961110298 -290.009568686 Difference:-0.484583880E-01 FOD FORCES 0.000000 0.000000 0.000000 0.000440 0.000333 -0.000158 0.000000 0.000000 0.000000 0.000287 0.000028 0.000090 0.000000 0.000000 0.000000 0.000260 -0.000075 -0.000010 0.000000 0.000000 0.000000 -0.000046 -0.000069 -0.000057 0.000000 0.000000 0.000000 0.000178 -0.000308 0.000132 0.000000 0.000000 0.000000 0.000054 0.000049 0.000093 0.000000 0.000000 0.000000 0.000100 0.000139 0.000140 0.000000 0.000000 0.000000 -0.000052 -0.000129 -0.000051 0.000000 0.000000 0.000000 -0.000361 0.000812 0.000899 0.000000 0.000000 0.000000 -0.000015 -0.000012 -0.000003 0.000000 0.000000 0.000000 0.000023 0.000294 0.000346 0.000000 0.000000 0.000000 -0.000627 -0.000323 0.000350 0.000000 0.000000 0.000000 -0.000314 -0.000018 -0.000160 0.000000 0.000000 0.000000 -0.000082 0.000037 -0.000192 EIGENVALUES -68.7023 -68.6956 Difference: 0.670000E-02 -68.6964 -68.6894 Difference: 0.700000E-02 -5.95925 -5.95542 Difference: 0.383000E-02 -5.94806 -5.94052 Difference: 0.754000E-02 -4.22456 -4.22220 Difference: 0.236000E-02 -4.22033 -4.21489 Difference: 0.544000E-02 -4.21770 -4.21423 Difference: 0.347000E-02 -4.20514 -4.21051 Difference: -0.537000E-02 -4.20448 -4.19722 Difference: 0.726000E-02 -4.17491 -4.19697 Difference: -0.220600E-01 -0.593480 -0.592588 Difference: 0.892000E-03 -0.513504 -0.508691 Difference: 0.481300E-02 -0.328289 -0.319648 Difference: 0.864100E-02 -0.315722 -0.319348 Difference: -0.362600E-02 -0.134855 -0.159651 Difference: -0.247960E-01 -0.133284 -0.131494 Difference: 0.179000E-02 -0.106056 -0.102335 Difference: 0.372100E-02 -0.105629 -0.102329 Difference: 0.330000E-02 0.207559E-01 0.228453E-01 Difference: 0.208940E-02 ------------------------------------------------------------------------------------------------------- TEST 4:Sc THIS CALCULATION PERFECT CODE ---------------- ------------ TOTAL CHARGE 20.270155635 20.999999999 Difference: 0.729844364 TOTAL ENERGY -759.895716944 -761.952408497 Difference: -2.05669155 FOD FORCES 0.000000 0.000000 0.000000 0.003421 0.002904 -0.003938 0.000000 0.000000 0.000000 0.002038 0.004042 0.000840 0.000000 0.000000 0.000000 0.001141 0.002061 -0.000684 0.000000 0.000000 0.000000 -0.000091 0.004345 -0.000421 0.000000 0.000000 0.000000 -0.002590 -0.000010 0.002414 0.000000 0.000000 0.000000 0.001495 -0.002776 -0.000388 0.000000 0.000000 0.000000 -0.000600 -0.000063 -0.000506 0.000000 0.000000 0.000000 -0.000306 -0.001387 -0.000311 0.000000 0.000000 0.000000 0.001479 0.000764 0.000795 0.000000 0.000000 0.000000 0.001468 0.000055 -0.000161 0.000000 0.000000 0.000000 -0.001303 0.001148 0.000110 0.000000 0.000000 0.000000 0.009122 -0.005937 -0.000522 0.000000 0.000000 0.000000 0.001298 -0.002964 -0.000811 0.000000 0.000000 0.000000 0.002586 -0.001640 -0.000052 0.000000 0.000000 0.000000 0.001662 -0.000144 -0.005938 0.000000 0.000000 0.000000 0.000400 -0.002196 -0.002086 0.000000 0.000000 0.000000 -0.000200 -0.000028 0.000063 0.000000 0.000000 0.000000 0.000261 -0.000386 -0.000095 0.000000 0.000000 0.000000 -0.000263 -0.000216 0.000199 0.000000 0.000000 0.000000 -0.000044 -0.000092 0.000094 0.000000 0.000000 0.000000 0.000031 -0.000191 0.000121 EIGENVALUES -165.914 -165.607 Difference: 0.307000 -165.867 -165.605 Difference: 0.262000 -18.9873 -18.7615 Difference: 0.225800 -18.8176 -18.7488 Difference: 0.688000E-01 -15.7510 -15.5010 Difference: 0.250000 -15.7293 -15.4976 Difference: 0.231700 -15.7232 -15.4953 Difference: 0.227900 -15.6325 -15.4915 Difference: 0.141000 -15.5941 -15.4860 Difference: 0.108100 -15.2475 -15.4762 Difference: -0.228700 -2.60148 -2.42202 Difference: 0.179460 -2.29322 -2.37916 Difference: -0.859400E-01 -1.79320 -1.61005 Difference: 0.183150 -1.73005 -1.58897 Difference: 0.141080 -1.71953 -1.57892 Difference: 0.140610 -1.55478 -1.55775 Difference: -0.297000E-02 -1.35398 -1.53003 Difference: -0.176050 -0.820952 -1.49954 Difference: -0.678588 -0.538543 -0.469586 Difference: 0.689570E-01 -0.515565 -0.238276 Difference: 0.277289 -0.374416 -0.230078 Difference: 0.144338 -0.270458 -0.122709 Difference: 0.147749 -0.266422 -0.120836 Difference: 0.145586 -0.264236 -0.109903 Difference: 0.154333 -0.255447 -0.105581 Difference: 0.149866 -0.250224 -0.103987 Difference: 0.146237 -0.243495 -0.100552 Difference: 0.142943 -0.240533 -0.940958E-01 Difference: 0.146437 -0.230224 -0.843138E-01 Difference: 0.145910 -0.178138 -0.652438E-01 Difference: 0.112894 -0.174258 -0.566088E-01 Difference: 0.117649 -0.172001 -0.556878E-01 Difference: 0.116313 -0.156759 -0.547889E-01 Difference: 0.101970 -0.153040 -0.526908E-01 Difference: 0.100349 -0.150485 -0.514710E-01 Difference: 0.990140E-01 -0.563125E-01 -0.473438E-01 Difference: 0.896870E-02 -0.495079E-01 0.336721E-01 Difference: 0.831800E-01 ------------------------------------------------------------------------------------------------------- TEST 5:Zn_with_optimized_FODs THIS CALCULATION PERFECT CODE ---------------- ------------ TOTAL CHARGE 29.999999995 29.999999995 Difference: 0.00000000 TOTAL ENERGY -1782.107156412 -1782.107156418 Difference:-0.599993655E-08 FOD FORCES -0.000605 0.000605 0.001238 -0.000605 0.000605 0.001239 0.000084 0.000518 0.000150 0.000085 0.000519 0.000151 -0.000242 -0.000080 -0.000098 -0.000241 -0.000080 -0.000098 -0.000348 0.000106 -0.000079 -0.000349 0.000107 -0.000080 0.000170 -0.000849 -0.000131 0.000170 -0.000849 -0.000131 0.000117 -0.000398 -0.000546 0.000117 -0.000398 -0.000546 0.000102 -0.000342 -0.000002 0.000101 -0.000342 -0.000002 -0.000168 -0.000218 0.000052 -0.000168 -0.000218 0.000053 -0.000383 0.000414 -0.000214 -0.000383 0.000414 -0.000213 0.000244 0.000231 0.000382 0.000244 0.000231 0.000383 0.000247 0.000559 0.000448 0.000247 0.000559 0.000448 0.000253 0.000220 -0.000736 0.000253 0.000220 -0.000736 0.000128 -0.000055 0.000013 0.000128 -0.000055 0.000013 -0.000005 -0.000008 -0.000308 -0.000005 -0.000008 -0.000307 0.000181 0.000001 -0.000044 0.000181 0.000001 -0.000043 EIGENVALUES -352.712 -352.712 Difference: 0.00000 -43.8421 -43.8422 Difference: -0.100000E-03 -38.5085 -38.5086 Difference: -0.100000E-03 -38.4982 -38.4983 Difference: -0.100000E-03 -38.4893 -38.4894 Difference: -0.100000E-03 -5.21877 -5.21884 Difference: -0.700000E-04 -3.62160 -3.62167 Difference: -0.700000E-04 -3.61252 -3.61258 Difference: -0.600000E-04 -3.60645 -3.60653 Difference: -0.800000E-04 -0.878941 -0.879027 Difference: -0.860000E-04 -0.877569 -0.877653 Difference: -0.840000E-04 -0.860701 -0.860788 Difference: -0.870000E-04 -0.829239 -0.829328 Difference: -0.890000E-04 -0.812220 -0.812314 Difference: -0.940000E-04 -0.329956 -0.330062 Difference: -0.106000E-03 -0.397657E-01 -0.398693E-01 Difference: -0.103600E-03 -0.397104E-01 -0.398132E-01 Difference: -0.102800E-03 -0.396868E-01 -0.397894E-01 Difference: -0.102600E-03 0.737442E-01 0.736519E-01 Difference: -0.923000E-04 ------------------------------------------------------------------------------------------------------- TEST 6:F2_with_optimized_FODs THIS CALCULATION PERFECT CODE ---------------- ------------ TOTAL CHARGE 18.000001871 18.000001871 Difference: 0.00000000 TOTAL ENERGY -200.097115794 -200.097115966 Difference:-0.172000000E-06 FOD FORCES 0.000001 0.000015 -0.000006 0.000001 0.000015 -0.000006 0.000006 0.000017 0.000004 0.000006 0.000017 0.000003 -0.000024 -0.000019 -0.000027 -0.000024 -0.000019 -0.000028 -0.000022 0.000006 -0.000045 -0.000022 0.000006 -0.000046 -0.000020 -0.000001 0.000036 -0.000020 -0.000001 0.000037 0.000009 -0.000013 0.000000 0.000009 -0.000012 -0.000001 0.000018 0.000052 -0.000043 0.000018 0.000052 -0.000047 0.000021 0.000015 -0.000023 0.000021 0.000015 -0.000024 -0.000017 -0.000017 -0.000016 -0.000017 -0.000017 -0.000017 EIGENVALUES -26.3859 -26.3857 Difference: 0.200000E-03 -26.3843 -26.3841 Difference: 0.200000E-03 -1.65821 -1.65809 Difference: 0.120000E-03 -1.42990 -1.42978 Difference: 0.120000E-03 -0.840623 -0.840516 Difference: 0.107000E-03 -0.837646 -0.837532 Difference: 0.114000E-03 -0.837636 -0.837523 Difference: 0.113000E-03 -0.698163 -0.698052 Difference: 0.111000E-03 -0.698158 -0.698047 Difference: 0.111000E-03 -0.171529 -0.171437 Difference: 0.920000E-04 0.855755E-01 0.856118E-01 Difference: 0.363000E-04 ------------------------------------------------------------------------------------------------------- TEST 7:OH_with_optimized_FODs THIS CALCULATION PERFECT CODE ---------------- ------------ TOTAL CHARGE 8.997946877 8.999999982 Difference: 0.205310500E-02 TOTAL ENERGY -75.853912891 -75.968595062 Difference:-0.114682171 FOD FORCES 0.000196 0.000706 0.000519 0.000131 0.000761 0.000567 -0.000022 -0.000056 -0.000013 -0.000004 -0.000006 0.000071 -0.000025 0.000010 0.000135 -0.000020 0.000047 0.000177 -0.000128 -0.000028 -0.000163 -0.000101 -0.000014 -0.000063 0.000010 -0.000012 -0.000039 -0.000005 0.000031 0.000042 0.000178 0.024576 -0.008735 0.000808 -0.001708 0.002289 0.000738 -0.000452 0.000218 -0.000093 0.000239 0.000343 -0.000841 -0.000949 0.000414 0.000050 0.000166 0.000047 -0.000462 -0.000599 0.000115 -0.000051 -0.000203 0.000226 EIGENVALUES -20.6230 -20.6018 Difference: 0.212000E-01 -20.4599 -20.5774 Difference: -0.117500 -1.28316 -1.28155 Difference: 0.161000E-02 -1.20734 -1.20786 Difference: -0.520000E-03 -0.722496 -0.715880 Difference: 0.661600E-02 -0.691604 -0.693399 Difference: -0.179500E-02 -0.655902 -0.659776 Difference: -0.387400E-02 -0.585050 -0.583864 Difference: 0.118600E-02 -0.563635 -0.562872 Difference: 0.763000E-03 -0.662307E-01 -0.229942 Difference: -0.163711 -0.624265E-02 -0.563725E-02 Difference: 0.605400E-03 0.450728E-03 0.977133E-03 Difference: 0.526405E-03 ------------------------------------------------------------------------------------------------------- TEST 8:SiH4_with_optimized_FODs THIS CALCULATION PERFECT CODE ---------------- ------------ TOTAL CHARGE 17.999999263 17.999999263 Difference: 0.00000000 TOTAL ENERGY -292.589656140 -292.589656027 Difference: 0.112999999E-06 FOD FORCES -0.000019 -0.000094 0.000048 -0.000019 -0.000094 0.000048 -0.000030 0.000003 0.000014 -0.000030 0.000003 0.000014 0.000006 0.000016 0.000001 0.000006 0.000015 0.000001 0.000000 0.000002 -0.000012 -0.000000 0.000002 -0.000012 0.000009 0.000017 0.000003 0.000009 0.000017 0.000004 -0.000016 -0.000014 0.000012 -0.000016 -0.000015 0.000012 0.000016 0.000015 0.000012 0.000016 0.000015 0.000012 0.000014 -0.000016 -0.000012 0.000015 -0.000016 -0.000012 -0.000014 0.000016 -0.000012 -0.000014 0.000016 -0.000012 EIGENVALUES -68.6431 -68.6429 Difference: 0.200000E-03 -5.91060 -5.91066 Difference: -0.600000E-04 -4.17043 -4.17048 Difference: -0.500000E-04 -4.17042 -4.17047 Difference: -0.500000E-04 -4.17040 -4.17045 Difference: -0.500000E-04 -0.725111 -0.725058 Difference: 0.530000E-04 -0.522488 -0.522423 Difference: 0.650000E-04 -0.522469 -0.522403 Difference: 0.660000E-04 -0.522466 -0.522401 Difference: 0.650000E-04 0.573898E-02 0.580446E-02 Difference: 0.654800E-04 ------------------------------------------------------------------------------------------------------- TEST 9:P2_with_optimized_FODs THIS CALCULATION PERFECT CODE ---------------- ------------ TOTAL CHARGE 29.999999945 29.999999945 Difference: 0.00000000 TOTAL ENERGY -684.160902125 -684.160902158 Difference:-0.329999921E-07 FOD FORCES -0.000345 0.000054 -0.000265 -0.000346 0.000054 -0.000265 0.000011 0.000013 0.000029 0.000010 0.000013 0.000030 0.000000 0.000003 0.000002 -0.000000 0.000003 0.000001 0.000005 0.000033 0.000007 0.000005 0.000033 0.000006 -0.000022 0.000044 0.000011 -0.000022 0.000044 0.000011 -0.000024 0.000162 0.000083 -0.000024 0.000162 0.000083 -0.000015 -0.000002 0.000025 -0.000015 -0.000002 0.000025 0.000045 -0.000006 0.000024 0.000045 -0.000006 0.000024 -0.000014 0.000035 0.000008 -0.000014 0.000035 0.000008 -0.000030 0.000021 0.000023 -0.000030 0.000021 0.000023 0.000002 0.000038 0.000005 0.000001 0.000038 0.000006 -0.000020 0.000014 -0.000041 -0.000019 0.000014 -0.000040 -0.000044 0.000019 -0.000005 -0.000045 0.000019 -0.000005 -0.000007 0.000041 -0.000037 -0.000007 0.000041 -0.000037 0.000043 0.000019 -0.000003 0.000043 0.000019 -0.000003 EIGENVALUES -79.8307 -79.8304 Difference: 0.300000E-03 -79.8306 -79.8303 Difference: 0.300000E-03 -7.29158 -7.29154 Difference: 0.400000E-04 -7.29098 -7.29094 Difference: 0.400000E-04 -5.34396 -5.34392 Difference: 0.400000E-04 -5.34350 -5.34346 Difference: 0.400000E-04 -5.34301 -5.34298 Difference: 0.300000E-04 -5.34226 -5.34222 Difference: 0.400000E-04 -5.34206 -5.34201 Difference: 0.500000E-04 -5.34161 -5.34156 Difference: 0.500000E-04 -0.821375 -0.821351 Difference: 0.240000E-04 -0.619047 -0.619021 Difference: 0.260000E-04 -0.440716 -0.440691 Difference: 0.250000E-04 -0.411491 -0.411457 Difference: 0.340000E-04 -0.411036 -0.411006 Difference: 0.300000E-04 -0.124245 -0.124227 Difference: 0.180000E-04 -0.124241 -0.124222 Difference: 0.190000E-04 0.166412E-01 0.166435E-01 Difference: 0.230000E-05 ------------------------------------------------------------------------------------------------------- TEST 10:NaCl_with_optimized_FODs THIS CALCULATION PERFECT CODE ---------------- ------------ TOTAL CHARGE 27.999999698 27.999999698 Difference: 0.00000000 TOTAL ENERGY -623.880845255 -623.880845294 Difference:-0.389999286E-07 FOD FORCES -0.000110 -0.000085 0.000119 -0.000110 -0.000085 0.000119 -0.000012 0.000020 0.000011 -0.000012 0.000020 0.000011 -0.000010 0.000018 0.000004 -0.000010 0.000018 0.000004 -0.000006 -0.000012 -0.000011 -0.000006 -0.000013 -0.000011 -0.000006 -0.000002 0.000017 -0.000006 -0.000002 0.000016 -0.000029 0.000028 0.000005 -0.000029 0.000028 0.000005 0.000029 0.000028 0.000005 0.000029 0.000028 0.000005 -0.000000 -0.000081 0.000048 -0.000000 -0.000081 0.000048 -0.000000 -0.000075 0.000038 -0.000000 -0.000075 0.000038 0.000006 0.000010 0.000016 0.000006 0.000010 0.000016 -0.000003 -0.000033 0.000015 -0.000003 -0.000033 0.000015 -0.000001 -0.000033 0.000020 -0.000001 -0.000033 0.000020 -0.000000 -0.000025 0.000012 -0.000000 -0.000025 0.000012 -0.000002 -0.000006 0.000012 -0.000002 -0.000006 0.000012 EIGENVALUES -104.527 -104.526 Difference: 0.100000E-02 -40.4375 -40.4375 Difference: 0.00000 -10.1850 -10.1849 Difference: 0.100000E-03 -7.80742 -7.80734 Difference: 0.800000E-04 -7.80687 -7.80679 Difference: 0.800000E-04 -7.80497 -7.80488 Difference: 0.900000E-04 -2.68144 -2.68145 Difference: -0.100000E-04 -1.55370 -1.55372 Difference: -0.200000E-04 -1.55124 -1.55126 Difference: -0.200000E-04 -1.54971 -1.54972 Difference: -0.100000E-04 -0.858188 -0.858142 Difference: 0.460000E-04 -0.402684 -0.402643 Difference: 0.410000E-04 -0.384893 -0.384840 Difference: 0.530000E-04 -0.381233 -0.381181 Difference: 0.520000E-04 -0.700629E-01 -0.699518E-01 Difference: 0.111100E-03 0.288090E-02 0.301214E-02 Difference: 0.131240E-03 ------------------------------------------------------------------------------------------------------- runs.sh0000755000175300001440000000131613160757206012061 0ustar witha1kkusers#!/bin/sh -login #PBS_O_WORKDIR export iter=1 while [ $iter -lt 11 ]; do cd test$iter/ echo test$iter: if [ -d "run" ]; then rm -f run/* else mkdir run fi cd DATA cp CLUSTER FRM* SCFDAT MESHDAT ../run cd ../run echo "**** input files copied ****" echo running FLOSIC code for test$iter ..... # execute the code here ../../FLOSIC.EXE >& output echo "done" cd ../.. let iter=${iter}+1 done echo "**** calculations are finished ****" # After finishing calculations, call the fortan program to analyse the data echo "analysing data ..." gfortran analyse.f -o analyse.exe ./analyse.exe echo "analysing finished" echo "please see RESULTS for analysed data" test1/0000755000175300001440000000000013156007362011566 5ustar witha1kkuserstest1/run/0000755000175300001440000000000013160755505012376 5ustar witha1kkuserstest1/DATA/0000755000175300001440000000000013160753335012302 5ustar witha1kkuserstest1/DATA/MESHDAT0000644000175300001440000000205613156007362013312 0ustar witha1kkusers F 0.10000E-06 1.2000 6 0.20000 0.40000 0.60000 1.0000 1.6000 4 2.1000 10.100 18.100 2 1 3 5 15 15 15 25 25 25 4 1 3 5 25 25 25 25 25 25 4 1 3 6 25 25 25 25 25 25 6 1 3 6 25 25 25 25 25 25 0.10000E-06 1.2000 2.0000 8 2.0000 ------------------------------------------------ * LSYWT * ERRMAX, ALFUDGE FOR ATOMIC CUBES * NUMBER OF RADIAL ZONES INSIDE ATOM SPHERES * OUTER RADII OF SPHERE ZONES * NUMBER OF ATOM TYPES (NTYP) * UPPER NUCLEAR CHARGE LIMIT FOR EACH ATOM TYPE * NPATS, NPIST, NTHET, NPHI, LMAX FOR EACH RADIAL ZONE (NTYP LINES) * INTERSTITIALS: ERRMAX, ALFUDGE * CUTFAC: IF A BOX TRANSFORMS INTO ITSELF DUE TO SYMMETRY, IT WILL BE SPLIT IF IT IS LARGER THAN CUTFAC TIMES THE DISTANCE TO THE CLOSEST ATOM MX1D: MAX. NUMBER OF POINTS IN A ONE-DIMENSIONAL INTERSTITIAL PARTITION * SPLRAT: LARGEST ALLOWED RATIO FOR: THE SIZE OF AN ATOMIC BOX DEVIDED BY THE DISTANCE OF ANOTHER ATOM TO THE BOX BOUNDARY test1/DATA/SUMMARY0000644000175300001440000000117113156007362013357 0ustar witha1kkusers IT TRACE EDFT EKIN+ENONLOC CHARGE EDFT+SIC LOWEST 1 0.000000000 -74.517837416 75.122215690 7.999999991 -75.284614627 0.000000000 2 -46.354889652 -74.517855057 75.120986295 7.999999991 -75.284615805 -75.284614627 3 -46.355227066 -74.517855574 75.121083698 7.999999991 -75.284615829 -75.284615805 4 -46.355514419 -74.517852279 75.121379445 7.999999991 -75.284615823 -75.284615829 test1/DATA/FRMGRP0000644000175300001440000000011213156007362013211 0ustar witha1kkusers 1 1.000 0.00000 0.0000 0.0000 1.0000 0.000 0.0000 0.000 1.000 test1/DATA/fforce.dat0000644000175300001440000000076113156007362014241 0ustar witha1kkusers -0.000065640549 0.000589921136 0.000178055332 -0.000028517861 -0.000104708465 -0.000059419176 -0.000038911873 -0.000092843565 -0.000054115639 0.000000021463 -0.000119995523 -0.000038578493 0.000023993042 -0.000097781112 -0.000030958005 0.000200927165 0.000000400218 0.000000526176 0.000113337223 0.000016789100 -0.000028296363 -0.000001401454 -0.000012958911 0.000012491308 test1/DATA/FRMORB0000644000175300001440000000110713156007362013210 0ustar witha1kkusers 5 3 0.0000290681 0.0054049397 0.0021067627 1 1 -0.4244936975 -0.9014523792 0.9731408123 1 2 -1.2675100462 0.5535934691 -0.0032098264 1 3 0.3793158945 0.0158566864 -1.3451286689 1 4 1.3122703730 0.2768539138 0.3480604750 1 5 0.0006143132 -0.0000367221 0.0000046661 1 1 0.4701793413 -0.7181966960 1.2262450389 1 2 -0.4728120464 1.0261973468 -0.9931022809 1 3 test1/DATA/CLUSTER0000644000175300001440000000044013156007362013341 0ustar witha1kkusersLDA-PW91*LDA-PW91 (DF TYPE EXCHANGE*CORRELATION) NONE (TD, OH, IH, X, Y, XY, ... OR GRP) 1 (NUMBER OF INEQUIV. ATOMS IN CH4) 0.00 0.00 0.00 8 ALL (R, Z, PSEUDOPOT. TYPE FOR CARBON) 0.0 2.0 (NET CHARGE AND NET SPIN) test1/DATA/TEST0000644000175300001440000000003413156007362012776 0ustar witha1kkusers O_atom_with_optimized_FODs test1/DATA/FRMIDT0000644000175300001440000000110713156007362013206 0ustar witha1kkusers 5 3 0.0000290681 0.0054049397 0.0021067627 1 1 -0.4244936975 -0.9014523792 0.9731408123 1 2 -1.2675100462 0.5535934691 -0.0032098264 1 3 0.3793158945 0.0158566864 -1.3451286689 1 4 1.3122703730 0.2768539138 0.3480604750 1 5 0.0006143132 -0.0000367221 0.0000046661 1 1 0.4701793413 -0.7181966960 1.2262450389 1 2 -0.4728120464 1.0261973468 -0.9931022809 1 3 test1/DATA/SCFDAT0000644000175300001440000000010013156007362013155 0ustar witha1kkusers 40 0.1000E-06 MAXSCF, SCFTOL (>0 --> ETOT, <0 --> EKIN) test1/DATA/EVALUES0000644000175300001440000000432213156007362013327 0ustar witha1kkusers ********* NEW TRY ************, SPIN: 1 REP: 1 DIM: 1 NUMBER OF BASES: 35 1 35 -20.67365 -1.299709 -0.7066652 -0.7036176 -0.6279089 0.7975233E-01 0.1800266 0.1800254 0.1906421 0.6063307 0.6065750 0.6230720 0.6233360 0.6269314 0.6496667 1.007435 1.007443 1.043833 1.899560 2.152737 2.152935 2.193563 2.193754 2.208601 4.070161 4.070165 4.131075 4.441693 6.092777 6.092789 6.147992 6.148003 6.167903 11.90145 56.23031 ********* NEW TRY ************, SPIN: 2 REP: 1 DIM: 1 NUMBER OF BASES: 35 1 35 -20.62182 -1.134228 -0.5879195 -0.2269545 -0.2269203 0.9509273E-01 0.2012544 0.2083889 0.2084089 0.6482757 0.6482829 0.6512888 0.6527199 0.6527236 0.6783849 1.077116 1.084812 1.084831 1.949936 2.258732 2.258735 2.262050 2.262057 2.264980 4.193205 4.204579 4.204619 4.524371 6.257628 6.257659 6.264160 6.270490 6.270496 12.02833 56.30312 FERMI LEVEL: -0.40743701354564321 TEMP: 1.0000000000000000E-004 SUMMARY OF EVALUES AND THEIR OCCUPANCIES: 1 REP: 1 DEG: 1 SPIN: 1 ENERGY: -20.6736 OCC: 1.00000 2 REP: 1 DEG: 1 SPIN: 2 ENERGY: -20.6218 OCC: 1.00000 3 REP: 1 DEG: 1 SPIN: 1 ENERGY: -1.29971 OCC: 1.00000 4 REP: 1 DEG: 1 SPIN: 2 ENERGY: -1.13423 OCC: 1.00000 5 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.706665 OCC: 1.00000 6 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.703618 OCC: 1.00000 7 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.627909 OCC: 1.00000 8 REP: 1 DEG: 1 SPIN: 2 ENERGY: -0.587920 OCC: 1.00000 9 REP: 1 DEG: 1 SPIN: 2 ENERGY: -0.226955 OCC: 0.00000 10 REP: 1 DEG: 1 SPIN: 2 ENERGY: -0.226920 OCC: 0.00000 11 REP: 1 DEG: 1 SPIN: 1 ENERGY: 0.797523E-01 OCC: 0.00000 test10/0000755000175300001440000000000013156007362011646 5ustar witha1kkuserstest10/run/0000755000175300001440000000000013160755666012466 5ustar witha1kkuserstest10/DATA/0000755000175300001440000000000013160753335012362 5ustar witha1kkuserstest10/DATA/MESHDAT0000644000175300001440000000205613156007362013372 0ustar witha1kkusers F 0.10000E-06 1.2000 6 0.20000 0.40000 0.60000 1.0000 1.6000 4 2.1000 10.100 18.100 2 1 3 5 15 15 15 25 25 25 4 1 3 5 25 25 25 25 25 25 4 1 3 6 25 25 25 25 25 25 6 1 3 6 25 25 25 25 25 25 0.10000E-06 1.2000 2.0000 8 2.0000 ------------------------------------------------ * LSYWT * ERRMAX, ALFUDGE FOR ATOMIC CUBES * NUMBER OF RADIAL ZONES INSIDE ATOM SPHERES * OUTER RADII OF SPHERE ZONES * NUMBER OF ATOM TYPES (NTYP) * UPPER NUCLEAR CHARGE LIMIT FOR EACH ATOM TYPE * NPATS, NPIST, NTHET, NPHI, LMAX FOR EACH RADIAL ZONE (NTYP LINES) * INTERSTITIALS: ERRMAX, ALFUDGE * CUTFAC: IF A BOX TRANSFORMS INTO ITSELF DUE TO SYMMETRY, IT WILL BE SPLIT IF IT IS LARGER THAN CUTFAC TIMES THE DISTANCE TO THE CLOSEST ATOM MX1D: MAX. NUMBER OF POINTS IN A ONE-DIMENSIONAL INTERSTITIAL PARTITION * SPLRAT: LARGEST ALLOWED RATIO FOR: THE SIZE OF AN ATOMIC BOX DEVIDED BY THE DISTANCE OF ANOTHER ATOM TO THE BOX BOUNDARY test10/DATA/SUMMARY0000644000175300001440000000076513156007362013447 0ustar witha1kkusers IT TRACE EDFT EKIN+ENONLOC CHARGE EDFT+SIC LOWEST 1 0.000000000 -620.248386549 621.768474498 27.999999698 -623.880845285 0.000000000 2 -375.861737869 -620.248386893 621.768447277 27.999999698 -623.880845291 -623.880845285 3 -375.861613146 -620.248387045 621.768411036 27.999999698 -623.880845294 -623.880845291 test10/DATA/fforce.dat0000644000175300001440000000154413156007362014321 0ustar witha1kkusers -0.000110022490 -0.000085104451 0.000118718571 -0.000011508207 0.000019741017 0.000010852389 -0.000009963422 0.000017864846 0.000004368911 -0.000006096704 -0.000012514877 -0.000011410579 -0.000005957051 -0.000002253523 0.000016431478 -0.000029134759 0.000028234865 0.000004968876 0.000029029064 0.000028247474 0.000004883344 -0.000000046680 -0.000080557046 0.000048454739 -0.000000079111 -0.000074739215 0.000038326255 0.000006196114 0.000009733611 0.000016177683 -0.000003084749 -0.000033380970 0.000014518839 -0.000000843330 -0.000032537401 0.000019612599 -0.000000296921 -0.000025217388 0.000012111985 -0.000001581115 -0.000006255554 0.000011649573 test10/DATA/FRMORB0000644000175300001440000000265513156007362013301 0ustar witha1kkusers 14 0 -0.216869616301D-04 0.867893658710D-04 -0.113530924627D-03 D2INV= 1.0000 SUGGEST= 1.0000 0.336478895081D+00 -0.652797302997D-01 -0.237445145772D+00 D2INV= 1.0000 SUGGEST= 1.0000 -0.336472529030D+00 -0.652698047469D-01 -0.237464048236D+00 D2INV= 1.0000 SUGGEST= 1.0000 0.144426684916D-05 0.390185210247D+00 0.148320290247D+00 D2INV= 1.0000 SUGGEST= 1.0000 -0.150146300505D-04 -0.260702207898D+00 0.328394333012D+00 D2INV= 1.0000 SUGGEST= 1.0000 -0.113179673768D+01 0.250554217224D+00 0.102832193873D+01 D2INV= 1.0000 SUGGEST= 1.0000 0.113179324577D+01 0.250548114856D+00 0.102832608006D+01 D2INV= 1.0000 SUGGEST= 1.0000 0.198962210910D-05 -0.142790283729D+01 -0.523729851907D+00 D2INV= 1.0000 SUGGEST= 1.0000 0.453443012398D-05 0.938040692534D+00 -0.117860375529D+01 D2INV= 1.0000 SUGGEST= 1.0000 0.455441801581D-05 0.239970654418D-03 0.445993411875D+01 D2INV= 1.0000 SUGGEST= 1.0000 0.683429816408D+00 0.609618023642D-01 0.402018746185D+01 D2INV= 1.0000 SUGGEST= 1.0000 -0.682255601087D+00 0.602944665836D-01 0.401869483415D+01 D2INV= 1.0000 SUGGEST= 1.0000 -0.937981550606D-03 0.735872969879D+00 0.507045175211D+01 D2INV= 1.0000 SUGGEST= 1.0000 -0.236551352763D-03 -0.883734658974D+00 0.486707696305D+01 D2INV= 1.0000 SUGGEST= 1.0000 test10/DATA/CLUSTER0000644000175300001440000000013413156007362013421 0ustar witha1kkusersLDA-PW91*LDA-PW91 NONE 2 0.000 0.00 0.000 17 ALL 0.000 0.000 4.4616 11 ALL 0.00 0.00 test10/DATA/TEST0000644000175300001440000000003113156007362013053 0ustar witha1kkusersNaCl_with_optimized_FODs test10/DATA/SCFDAT0000644000175300001440000000010013156007362013235 0ustar witha1kkusers 40 0.1000E-06 MAXSCF, SCFTOL (>0 --> ETOT, <0 --> EKIN) test10/DATA/EVALUES0000644000175300001440000000500313156007362013404 0ustar witha1kkusers ********* NEW TRY ************, SPIN: 1 REP: 1 DIM: 1 NUMBER OF BASES: 75 1 75 -104.5264 -40.43748 -10.18494 -7.807341 -7.806787 -7.804884 -2.681451 -1.553717 -1.551264 -1.549723 -0.8581423 -0.4026428 -0.3848402 -0.3811808 -0.6995176E-01 0.3012142E-02 0.4041156E-02 0.2206709E-01 0.4822140E-01 0.1063444 0.1069550 0.1252848 0.1255465 0.1264153 0.1532454 0.1537780 0.1708342 0.2256453 0.2486520 0.2488863 0.2778354 0.2988861 0.3844250 0.3851134 0.4366590 0.4373177 0.4927271 0.6719580 0.6720218 0.6862591 0.6983959 0.6984895 0.7065643 0.7374163 0.7453965 0.7456664 0.9140892 1.077140 1.077347 1.191738 1.191766 1.275495 1.276271 1.310301 1.406448 1.731101 1.879748 2.147550 2.147803 2.181981 2.182365 2.255074 3.153809 3.153871 3.219242 3.219642 3.325939 3.840947 3.841749 3.842208 3.948422 4.008474 10.22629 16.33045 153.6193 FERMI LEVEL: -0.22556629780333387 TEMP: 1.0000000000000000E-004 SUMMARY OF EVALUES AND THEIR OCCUPANCIES: 1 REP: 1 DEG: 1 SPIN: 1 ENERGY: -104.526 OCC: 1.00000 2 REP: 1 DEG: 1 SPIN: 1 ENERGY: -40.4375 OCC: 1.00000 3 REP: 1 DEG: 1 SPIN: 1 ENERGY: -10.1849 OCC: 1.00000 4 REP: 1 DEG: 1 SPIN: 1 ENERGY: -7.80734 OCC: 1.00000 5 REP: 1 DEG: 1 SPIN: 1 ENERGY: -7.80679 OCC: 1.00000 6 REP: 1 DEG: 1 SPIN: 1 ENERGY: -7.80488 OCC: 1.00000 7 REP: 1 DEG: 1 SPIN: 1 ENERGY: -2.68145 OCC: 1.00000 8 REP: 1 DEG: 1 SPIN: 1 ENERGY: -1.55372 OCC: 1.00000 9 REP: 1 DEG: 1 SPIN: 1 ENERGY: -1.55126 OCC: 1.00000 10 REP: 1 DEG: 1 SPIN: 1 ENERGY: -1.54972 OCC: 1.00000 11 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.858142 OCC: 1.00000 12 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.402643 OCC: 1.00000 13 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.384840 OCC: 1.00000 14 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.381181 OCC: 1.00000 15 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.699518E-01 OCC: 0.00000 16 REP: 1 DEG: 1 SPIN: 1 ENERGY: 0.301214E-02 OCC: 0.00000 test2/0000755000175300001440000000000013156007362011567 5ustar witha1kkuserstest2/run/0000755000175300001440000000000013160755601012374 5ustar witha1kkuserstest2/DATA/0000755000175300001440000000000013160753335012303 5ustar witha1kkuserstest2/DATA/MESHDAT0000644000175300001440000000205613156007362013313 0ustar witha1kkusers F 0.10000E-06 1.2000 6 0.20000 0.40000 0.60000 1.0000 1.6000 4 2.1000 10.100 18.100 2 1 3 5 15 15 15 25 25 25 4 1 3 5 25 25 25 25 25 25 4 1 3 6 25 25 25 25 25 25 6 1 3 6 25 25 25 25 25 25 0.10000E-06 1.2000 2.0000 8 2.0000 ------------------------------------------------ * LSYWT * ERRMAX, ALFUDGE FOR ATOMIC CUBES * NUMBER OF RADIAL ZONES INSIDE ATOM SPHERES * OUTER RADII OF SPHERE ZONES * NUMBER OF ATOM TYPES (NTYP) * UPPER NUCLEAR CHARGE LIMIT FOR EACH ATOM TYPE * NPATS, NPIST, NTHET, NPHI, LMAX FOR EACH RADIAL ZONE (NTYP LINES) * INTERSTITIALS: ERRMAX, ALFUDGE * CUTFAC: IF A BOX TRANSFORMS INTO ITSELF DUE TO SYMMETRY, IT WILL BE SPLIT IF IT IS LARGER THAN CUTFAC TIMES THE DISTANCE TO THE CLOSEST ATOM MX1D: MAX. NUMBER OF POINTS IN A ONE-DIMENSIONAL INTERSTITIAL PARTITION * SPLRAT: LARGEST ALLOWED RATIO FOR: THE SIZE OF AN ATOMIC BOX DEVIDED BY THE DISTANCE OF ANOTHER ATOM TO THE BOX BOUNDARY test2/DATA/SUMMARY0000644000175300001440000000220513156007362013357 0ustar witha1kkusers IT TRACE EDFT EKIN+ENONLOC CHARGE EDFT+SIC LOWEST 1 0.000000000 -525.925113650 527.015180935 17.999999989 -528.537383980 0.000000000 2 -323.935244689 -525.923967557 527.230726265 17.999999989 -528.537416285 -528.537383980 3 -323.884251458 -525.923978746 527.215475532 17.999999989 -528.537421534 -528.537416285 4 -323.850018864 -525.924102292 527.188549641 17.999999989 -528.537428183 -528.537421534 5 -323.836118358 -525.924176083 527.174549048 17.999999989 -528.537429919 -528.537428183 6 -323.832112637 -525.924206408 527.169449826 17.999999989 -528.537430236 -528.537429919 7 -323.831427896 -525.924215936 527.168086431 17.999999989 -528.537430294 -528.537430236 8 -323.831461959 -525.924218165 527.167847089 17.999999989 -528.537430303 -528.537430294 test2/DATA/fforce.dat0000644000175300001440000000105713156007362014241 0ustar witha1kkusers 0.000000000000 -0.000000000000 -0.000000430286 -0.000001559287 -0.000000000001 0.000001062126 0.000001559287 0.000000000001 0.000001062126 0.000000000001 -0.000001788489 -0.000001212829 -0.000000000001 0.000001788489 -0.000001212829 0.000000327022 0.000000000000 -0.000000270909 -0.000000327022 -0.000000000000 -0.000000270909 -0.000000000000 0.000000324310 0.000000198817 0.000000000000 -0.000000324310 0.000000198817 test2/DATA/FRMORB0000644000175300001440000000165713156007362013223 0ustar witha1kkusers 9 0 0.000000000000D+00 0.000000000000D+00 -0.318884346571D-07 D2INV= 1.0000 SUGGEST= 1.0000 0.315941635664D+00 0.254815527151D-09 -0.223433526892D+00 D2INV= 1.0000 SUGGEST= 1.0000 -0.315941635664D+00 -0.254815527151D-09 -0.223433526892D+00 D2INV= 1.0000 SUGGEST= 1.0000 -0.254815527151D-09 0.315941631794D+00 0.223433519361D+00 D2INV= 1.0000 SUGGEST= 1.0000 0.254815527151D-09 -0.315941631794D+00 0.223433519361D+00 D2INV= 1.0000 SUGGEST= 1.0000 -0.108598926721D+01 0.000000000000D+00 0.767888610249D+00 D2INV= 1.0000 SUGGEST= 1.0000 0.108598926721D+01 0.000000000000D+00 0.767888610249D+00 D2INV= 1.0000 SUGGEST= 1.0000 0.000000000000D+00 -0.108598926779D+01 -0.767888610778D+00 D2INV= 1.0000 SUGGEST= 1.0000 0.000000000000D+00 0.108598926779D+01 -0.767888610778D+00 D2INV= 1.0000 SUGGEST= 1.0000 test2/DATA/CLUSTER0000644000175300001440000000044313156007362013345 0ustar witha1kkusersLDA-PW91*LDA-PW91 (DF TYPE EXCHANGE*CORRELATION) NONE (TD, OH, IH, X, Y, XY, ... OR GRP) 1 (NUMBER OF INEQUIV. ATOMS IN CH4) 0.00 0.00 0.00 18 ALL (R, Z, PSEUDOPOT. TYPE FOR CARBON) 0.0 0.0 (NET CHARGE AND NET SPIN) ~ test2/DATA/TEST0000644000175300001440000000003513156007362013000 0ustar witha1kkusers Ar_atom_with_optimized_FODs test2/DATA/SCFDAT0000644000175300001440000000010013156007362013156 0ustar witha1kkusers 40 0.1000E-06 MAXSCF, SCFTOL (>0 --> ETOT, <0 --> EKIN) test2/DATA/EVALUES0000644000175300001440000000306413156007362013332 0ustar witha1kkusers ********* NEW TRY ************, SPIN: 1 REP: 1 DIM: 1 NUMBER OF BASES: 39 1 39 -118.4127 -12.06543 -9.468110 -9.467996 -9.467993 -1.183256 -0.6167807 -0.6167534 -0.6167528 0.6113154E-01 0.1785353 0.1785360 0.1785362 0.3120426 0.3120427 0.3120436 0.3130700 0.3130716 0.6077105 1.078907 1.078909 1.078909 1.212443 1.212443 1.212444 1.212544 1.212546 1.797432 3.435148 3.435149 3.435150 3.435190 3.435192 4.209159 4.209160 4.209160 4.234489 11.48525 172.7928 FERMI LEVEL: -0.27781065153715168 TEMP: 1.0000000000000000E-004 SUMMARY OF EVALUES AND THEIR OCCUPANCIES: 1 REP: 1 DEG: 1 SPIN: 1 ENERGY: -118.413 OCC: 1.00000 2 REP: 1 DEG: 1 SPIN: 1 ENERGY: -12.0654 OCC: 1.00000 3 REP: 1 DEG: 1 SPIN: 1 ENERGY: -9.46811 OCC: 1.00000 4 REP: 1 DEG: 1 SPIN: 1 ENERGY: -9.46800 OCC: 1.00000 5 REP: 1 DEG: 1 SPIN: 1 ENERGY: -9.46799 OCC: 1.00000 6 REP: 1 DEG: 1 SPIN: 1 ENERGY: -1.18326 OCC: 1.00000 7 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.616781 OCC: 1.00000 8 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.616753 OCC: 1.00000 9 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.616753 OCC: 1.00000 10 REP: 1 DEG: 1 SPIN: 1 ENERGY: 0.611315E-01 OCC: 0.00000 test3/0000755000175300001440000000000013156007362011570 5ustar witha1kkuserstest3/run/0000755000175300001440000000000013160755614012401 5ustar witha1kkuserstest3/DATA/0000755000175300001440000000000013160753335012304 5ustar witha1kkuserstest3/DATA/MESHDAT0000644000175300001440000000205613156007362013314 0ustar witha1kkusers F 0.10000E-06 1.2000 6 0.20000 0.40000 0.60000 1.0000 1.6000 4 2.1000 10.100 18.100 2 1 3 5 15 15 15 25 25 25 4 1 3 5 25 25 25 25 25 25 4 1 3 6 25 25 25 25 25 25 6 1 3 6 25 25 25 25 25 25 0.10000E-06 1.2000 2.0000 8 2.0000 ------------------------------------------------ * LSYWT * ERRMAX, ALFUDGE FOR ATOMIC CUBES * NUMBER OF RADIAL ZONES INSIDE ATOM SPHERES * OUTER RADII OF SPHERE ZONES * NUMBER OF ATOM TYPES (NTYP) * UPPER NUCLEAR CHARGE LIMIT FOR EACH ATOM TYPE * NPATS, NPIST, NTHET, NPHI, LMAX FOR EACH RADIAL ZONE (NTYP LINES) * INTERSTITIALS: ERRMAX, ALFUDGE * CUTFAC: IF A BOX TRANSFORMS INTO ITSELF DUE TO SYMMETRY, IT WILL BE SPLIT IF IT IS LARGER THAN CUTFAC TIMES THE DISTANCE TO THE CLOSEST ATOM MX1D: MAX. NUMBER OF POINTS IN A ONE-DIMENSIONAL INTERSTITIAL PARTITION * SPLRAT: LARGEST ALLOWED RATIO FOR: THE SIZE OF AN ATOMIC BOX DEVIDED BY THE DISTANCE OF ANOTHER ATOM TO THE BOX BOUNDARY test3/DATA/SUMMARY0000644000175300001440000000076613156007362013372 0ustar witha1kkusers IT TRACE EDFT EKIN+ENONLOC CHARGE EDFT+SIC LOWEST 1 0.000000000 -288.206984087 288.944353527 13.999999999 -290.009567644 0.000000000 2 -176.276313304 -288.206999862 288.942251390 13.999999999 -290.009568634 -290.009567644 3 -176.277243409 -288.207001128 288.942288077 13.999999999 -290.009568686 -290.009568634 test3/DATA/FRMGRP0000644000175300001440000000011213156007362013213 0ustar witha1kkusers 1 1.000 0.00000 0.0000 0.0000 1.0000 0.000 0.0000 0.000 1.000 test3/DATA/fforce.dat0000644000175300001440000000154513156007362014244 0ustar witha1kkusers 0.000439903122 0.000332581503 -0.000157656112 0.000286609608 0.000027849594 0.000090493323 0.000259819344 -0.000075013586 -0.000009854860 -0.000046064937 -0.000069402649 -0.000056870750 0.000178112463 -0.000307552422 0.000131591404 0.000054267876 0.000049090188 0.000093390216 0.000099868205 0.000138716548 0.000140417820 -0.000052097367 -0.000128866822 -0.000050574272 -0.000360951403 0.000811779294 0.000899304965 -0.000014588283 -0.000012464316 -0.000002624397 0.000023454011 0.000293704943 0.000346355849 -0.000627484624 -0.000323242009 0.000350422257 -0.000313900715 -0.000018371386 -0.000159957806 -0.000081940993 0.000037306190 -0.000192192505 test3/DATA/FRMORB0000644000175300001440000000176113156007362013220 0ustar witha1kkusers 8 6 0.0006787600 0.0011383718 0.0007407946 1 1 -0.4596112822 -0.1435486833 -0.2812894400 1 2 -0.1297768734 0.0815547692 0.5185528450 1 3 -0.6753610206 0.6601746672 -1.8636482305 1 4 0.2313977025 0.4581475135 -0.1686856156 1 5 0.8048005260 1.4008019783 1.4336527591 1 6 0.3542662218 -0.4151583465 -0.0790898446 1 7 -0.5085788767 -2.0032104453 0.4956959457 1 8 0.0041047754 0.0062102075 -0.0060087600 1 1 -1.6768392342 -1.6080778367 0.9472186800 1 2 0.3064312565 0.1509323789 0.4426254268 1 3 0.1330598804 0.2724881325 -0.3876336263 1 4 0.0884214270 -0.5781302425 -0.0834334101 1 5 -0.5809412387 0.0895261771 0.0840983044 1 6 test3/DATA/CLUSTER0000644000175300001440000000044013156007362013343 0ustar witha1kkusersLDA-PW91*LDA-PW91 (DF TYPE EXCHANGE*CORRELATION) NONE (TD, OH, IH, X, Y, XY, ... OR GRP) 1 (NUMBER OF INEQUIV. ATOMS IN CH4) 0.00 0.00 0.00 14 ALL (R, Z, PSEUDOPOT. TYPE FOR CARBON) 0.0 2.0 (NET CHARGE AND NET SPIN) test3/DATA/TEST0000644000175300001440000000003413156007362013000 0ustar witha1kkusersSi_atom_with_optimized_FODs test3/DATA/FRMIDT0000644000175300001440000000176113156007362013216 0ustar witha1kkusers 8 6 0.0006787600 0.0011383718 0.0007407946 1 1 -0.4596112822 -0.1435486833 -0.2812894400 1 2 -0.1297768734 0.0815547692 0.5185528450 1 3 -0.6753610206 0.6601746672 -1.8636482305 1 4 0.2313977025 0.4581475135 -0.1686856156 1 5 0.8048005260 1.4008019783 1.4336527591 1 6 0.3542662218 -0.4151583465 -0.0790898446 1 7 -0.5085788767 -2.0032104453 0.4956959457 1 8 0.0041047754 0.0062102075 -0.0060087600 1 1 -1.6768392342 -1.6080778367 0.9472186800 1 2 0.3064312565 0.1509323789 0.4426254268 1 3 0.1330598804 0.2724881325 -0.3876336263 1 4 0.0884214270 -0.5781302425 -0.0834334101 1 5 -0.5809412387 0.0895261771 0.0840983044 1 6 test3/DATA/SCFDAT0000644000175300001440000000010013156007362013157 0ustar witha1kkusers 40 0.1000E-06 MAXSCF, SCFTOL (>0 --> ETOT, <0 --> EKIN) test3/DATA/EVALUES0000644000175300001440000000564513156007362013342 0ustar witha1kkusers ********* NEW TRY ************, SPIN: 1 REP: 1 DIM: 1 NUMBER OF BASES: 39 1 39 -68.69559 -5.955415 -4.222196 -4.214887 -4.214234 -0.5925880 -0.3196482 -0.3193475 -0.1596507 0.2284526E-01 0.9958596E-01 0.9959071E-01 0.1021820 0.1452729 0.1452796 0.1465593 0.1465977 0.1491367 0.3472453 0.6833170 0.6839933 0.6840004 0.7309097 0.7309254 0.7337978 0.7338345 0.7338764 1.064661 2.377163 2.377208 2.377525 2.383625 2.383768 2.673604 3.035430 3.042323 3.042329 9.680281 20.22100 ********* NEW TRY ************, SPIN: 2 REP: 1 DIM: 1 NUMBER OF BASES: 39 1 39 -68.68943 -5.940522 -4.210510 -4.197217 -4.196969 -0.5086914 -0.1314943 -0.1023353 -0.1023292 0.3811083E-01 0.1139105 0.1241366 0.1241410 0.1789273 0.1830738 0.1830780 0.2016659 0.2016706 0.3705630 0.7060194 0.7309189 0.7309248 0.7657661 0.7716760 0.7716875 0.7945574 0.7945705 1.099780 2.400435 2.407964 2.407999 2.429855 2.429886 2.710605 3.054758 3.083248 3.083252 9.713488 20.24956 FERMI LEVEL: -0.23949909741887004 TEMP: 1.0000000000000000E-004 SUMMARY OF EVALUES AND THEIR OCCUPANCIES: 1 REP: 1 DEG: 1 SPIN: 1 ENERGY: -68.6956 OCC: 1.00000 2 REP: 1 DEG: 1 SPIN: 2 ENERGY: -68.6894 OCC: 1.00000 3 REP: 1 DEG: 1 SPIN: 1 ENERGY: -5.95542 OCC: 1.00000 4 REP: 1 DEG: 1 SPIN: 2 ENERGY: -5.94052 OCC: 1.00000 5 REP: 1 DEG: 1 SPIN: 1 ENERGY: -4.22220 OCC: 1.00000 6 REP: 1 DEG: 1 SPIN: 1 ENERGY: -4.21489 OCC: 1.00000 7 REP: 1 DEG: 1 SPIN: 1 ENERGY: -4.21423 OCC: 1.00000 8 REP: 1 DEG: 1 SPIN: 2 ENERGY: -4.21051 OCC: 1.00000 9 REP: 1 DEG: 1 SPIN: 2 ENERGY: -4.19722 OCC: 1.00000 10 REP: 1 DEG: 1 SPIN: 2 ENERGY: -4.19697 OCC: 1.00000 11 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.592588 OCC: 1.00000 12 REP: 1 DEG: 1 SPIN: 2 ENERGY: -0.508691 OCC: 1.00000 13 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.319648 OCC: 1.00000 14 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.319348 OCC: 1.00000 15 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.159651 OCC: 0.00000 16 REP: 1 DEG: 1 SPIN: 2 ENERGY: -0.131494 OCC: 0.00000 17 REP: 1 DEG: 1 SPIN: 2 ENERGY: -0.102335 OCC: 0.00000 18 REP: 1 DEG: 1 SPIN: 2 ENERGY: -0.102329 OCC: 0.00000 19 REP: 1 DEG: 1 SPIN: 1 ENERGY: 0.228453E-01 OCC: 0.00000 test4/0000755000175300001440000000000013156007362011571 5ustar witha1kkuserstest4/run/0000755000175300001440000000000013160755642012403 5ustar witha1kkuserstest4/DATA/0000755000175300001440000000000013160753335012305 5ustar witha1kkuserstest4/DATA/MESHDAT0000644000175300001440000000205613156007362013315 0ustar witha1kkusers F 0.10000E-06 1.2000 6 0.20000 0.40000 0.60000 1.0000 1.6000 4 2.1000 10.100 18.100 2 1 3 5 15 15 15 25 25 25 4 1 3 5 25 25 25 25 25 25 4 1 3 6 25 25 25 25 25 25 6 1 3 6 25 25 25 25 25 25 0.10000E-06 1.2000 2.0000 8 2.0000 ------------------------------------------------ * LSYWT * ERRMAX, ALFUDGE FOR ATOMIC CUBES * NUMBER OF RADIAL ZONES INSIDE ATOM SPHERES * OUTER RADII OF SPHERE ZONES * NUMBER OF ATOM TYPES (NTYP) * UPPER NUCLEAR CHARGE LIMIT FOR EACH ATOM TYPE * NPATS, NPIST, NTHET, NPHI, LMAX FOR EACH RADIAL ZONE (NTYP LINES) * INTERSTITIALS: ERRMAX, ALFUDGE * CUTFAC: IF A BOX TRANSFORMS INTO ITSELF DUE TO SYMMETRY, IT WILL BE SPLIT IF IT IS LARGER THAN CUTFAC TIMES THE DISTANCE TO THE CLOSEST ATOM MX1D: MAX. NUMBER OF POINTS IN A ONE-DIMENSIONAL INTERSTITIAL PARTITION * SPLRAT: LARGEST ALLOWED RATIO FOR: THE SIZE OF AN ATOMIC BOX DEVIDED BY THE DISTANCE OF ANOTHER ATOM TO THE BOX BOUNDARY test4/DATA/SUMMARY0000644000175300001440000000076613156007362013373 0ustar witha1kkusers IT TRACE EDFT EKIN+ENONLOC CHARGE EDFT+SIC LOWEST 1 0.000000000 -758.652970361 761.091723529 20.999999999 -761.952408501 0.000000000 2 -476.774328119 -758.652971759 761.091557129 20.999999999 -761.952408514 -761.952408501 3 -476.774384092 -758.652972086 761.091561601 20.999999999 -761.952408497 -761.952408514 test4/DATA/FRMGRP0000644000175300001440000000011213156007362013214 0ustar witha1kkusers 1 1.000 0.00000 0.0000 0.0000 1.0000 0.000 0.0000 0.000 1.000 test4/DATA/fforce.dat0000644000175300001440000000242713156007362014245 0ustar witha1kkusers 0.003421047580 0.002904017434 -0.003937742956 0.002038306566 0.004042214285 0.000839829231 0.001140626674 0.002060683286 -0.000684310778 -0.000090981848 0.004344528095 -0.000420716146 -0.002589801420 -0.000010169653 0.002413784179 0.001495123225 -0.002775860548 -0.000387842465 -0.000600482954 -0.000063491350 -0.000505556007 -0.000305934501 -0.001387494915 -0.000310507213 0.001479027285 0.000763912624 0.000794794463 0.001468400840 0.000054893639 -0.000161158153 -0.001302533803 0.001148266604 0.000110329087 0.009122044453 -0.005936668386 -0.000522469799 0.001297508051 -0.002964292939 -0.000811232559 0.002586020562 -0.001640148815 -0.000052425252 0.001661524281 -0.000143740184 -0.005937699017 0.000399782840 -0.002196116827 -0.002086242639 -0.000200151531 -0.000028397656 0.000062955353 0.000260790020 -0.000385725959 -0.000094816594 -0.000262716196 -0.000216357559 0.000198588223 -0.000043790098 -0.000091792406 0.000094246861 0.000030990983 -0.000191060951 0.000121110993 test4/DATA/FRMORB0000644000175300001440000000274113156007362013220 0ustar witha1kkusers 11 10 0.0019953433 0.0019671980 -0.0020817478 1 1 0.1905826493 0.1790764956 0.1409891472 1 2 0.0887613033 -0.2452492699 -0.1484253051 1 3 -0.0828588541 0.2443816537 -0.1427394975 1 4 -0.2050779314 -0.1850786249 0.1590831894 1 5 -0.5101845212 -0.4704841610 0.6347869040 1 6 0.0594131231 1.1782656950 -0.0355410845 1 7 1.1183431175 0.0902108575 -0.9053324610 1 8 0.4779039210 -0.6066417701 0.7792366661 1 9 -0.1641030274 0.1555731433 -3.8281010838 1 10 -1.1692410209 -0.3104673132 -0.7771910274 1 11 -0.0006150307 0.0040945509 -0.0012895440 1 1 0.2757026198 0.1261743676 0.0638716012 1 2 -0.1305119919 -0.2666360089 -0.1112265306 1 3 0.0059620022 0.2193982883 -0.1894287091 1 4 -0.1526958146 -0.1088183716 0.2441407028 1 5 0.5048957612 1.1569860128 -1.0752633729 1 6 0.3946309730 -0.9113383758 -0.0237722834 1 7 0.1950122766 0.2354251887 0.9803512711 1 8 1.1692178128 2.3066169278 -2.1607607028 1 9 -0.9981077641 -0.2069415945 -0.1220728194 1 10 test4/DATA/CLUSTER0000644000175300001440000000044013156007362013344 0ustar witha1kkusersLDA-PW91*LDA-PW91 (DF TYPE EXCHANGE*CORRELATION) NONE (TD, OH, IH, X, Y, XY, ... OR GRP) 1 (NUMBER OF INEQUIV. ATOMS IN CH4) 0.00 0.00 0.00 21 ALL (R, Z, PSEUDOPOT. TYPE FOR CARBON) 0.0 1.0 (NET CHARGE AND NET SPIN) test4/DATA/TEST0000644000175300001440000000000413156007362012776 0ustar witha1kkusers Sc test4/DATA/FRMIDT0000644000175300001440000000274113156007362013216 0ustar witha1kkusers 11 10 0.0019953433 0.0019671980 -0.0020817478 1 1 0.1905826493 0.1790764956 0.1409891472 1 2 0.0887613033 -0.2452492699 -0.1484253051 1 3 -0.0828588541 0.2443816537 -0.1427394975 1 4 -0.2050779314 -0.1850786249 0.1590831894 1 5 -0.5101845212 -0.4704841610 0.6347869040 1 6 0.0594131231 1.1782656950 -0.0355410845 1 7 1.1183431175 0.0902108575 -0.9053324610 1 8 0.4779039210 -0.6066417701 0.7792366661 1 9 -0.1641030274 0.1555731433 -3.8281010838 1 10 -1.1692410209 -0.3104673132 -0.7771910274 1 11 -0.0006150307 0.0040945509 -0.0012895440 1 1 0.2757026198 0.1261743676 0.0638716012 1 2 -0.1305119919 -0.2666360089 -0.1112265306 1 3 0.0059620022 0.2193982883 -0.1894287091 1 4 -0.1526958146 -0.1088183716 0.2441407028 1 5 0.5048957612 1.1569860128 -1.0752633729 1 6 0.3946309730 -0.9113383758 -0.0237722834 1 7 0.1950122766 0.2354251887 0.9803512711 1 8 1.1692178128 2.3066169278 -2.1607607028 1 9 -0.9981077641 -0.2069415945 -0.1220728194 1 10 test4/DATA/SCFDAT0000644000175300001440000000010013156007362013160 0ustar witha1kkusers 40 0.1000E-06 MAXSCF, SCFTOL (>0 --> ETOT, <0 --> EKIN) test4/DATA/EVALUES0000644000175300001440000001066113156007362013335 0ustar witha1kkusers ********* NEW TRY ************, SPIN: 1 REP: 1 DIM: 1 NUMBER OF BASES: 46 1 46 -165.6051 -18.76154 -15.50102 -15.49530 -15.49147 -2.422022 -1.610054 -1.588967 -1.578919 -0.4695865 -0.2382757 -0.1227089 -0.1208355 -0.1099025 -0.1005516 -0.5660877E-01 -0.5478887E-01 -0.5269081E-01 0.3367208E-01 0.1079919 0.1094356 0.1113974 0.1501004 0.1533575 0.1539043 0.1575457 0.1610925 0.2690888 0.7349678 0.7390010 0.7447491 0.7452718 0.7686776 0.7694230 0.7714870 0.7762615 0.7824789 1.638161 2.635478 2.636440 2.643454 2.646622 2.656233 3.341620 27.89782 65.85281 ********* NEW TRY ************, SPIN: 2 REP: 1 DIM: 1 NUMBER OF BASES: 46 1 46 -165.6070 -18.74883 -15.49762 -15.48600 -15.47615 -2.379161 -1.557748 -1.530033 -1.499541 -0.2300782 -0.1055807 -0.1039872 -0.9409582E-01 -0.8431380E-01 -0.6524382E-01 -0.5568784E-01 -0.5147098E-01 -0.4734384E-01 0.3601115E-01 0.1096129 0.1139746 0.1184482 0.1572323 0.1577670 0.1619339 0.1660656 0.1731505 0.2734292 0.7422070 0.7512761 0.7553718 0.7685197 0.7798021 0.7799909 0.7872669 0.7945257 0.8057718 1.648340 2.651600 2.653140 2.663643 2.673969 2.692175 3.359563 27.91385 65.86897 FERMI LEVEL: -0.17639353356318929 TEMP: 1.0000000000000000E-004 SUMMARY OF EVALUES AND THEIR OCCUPANCIES: 1 REP: 1 DEG: 1 SPIN: 2 ENERGY: -165.607 OCC: 1.00000 2 REP: 1 DEG: 1 SPIN: 1 ENERGY: -165.605 OCC: 1.00000 3 REP: 1 DEG: 1 SPIN: 1 ENERGY: -18.7615 OCC: 1.00000 4 REP: 1 DEG: 1 SPIN: 2 ENERGY: -18.7488 OCC: 1.00000 5 REP: 1 DEG: 1 SPIN: 1 ENERGY: -15.5010 OCC: 1.00000 6 REP: 1 DEG: 1 SPIN: 2 ENERGY: -15.4976 OCC: 1.00000 7 REP: 1 DEG: 1 SPIN: 1 ENERGY: -15.4953 OCC: 1.00000 8 REP: 1 DEG: 1 SPIN: 1 ENERGY: -15.4915 OCC: 1.00000 9 REP: 1 DEG: 1 SPIN: 2 ENERGY: -15.4860 OCC: 1.00000 10 REP: 1 DEG: 1 SPIN: 2 ENERGY: -15.4762 OCC: 1.00000 11 REP: 1 DEG: 1 SPIN: 1 ENERGY: -2.42202 OCC: 1.00000 12 REP: 1 DEG: 1 SPIN: 2 ENERGY: -2.37916 OCC: 1.00000 13 REP: 1 DEG: 1 SPIN: 1 ENERGY: -1.61005 OCC: 1.00000 14 REP: 1 DEG: 1 SPIN: 1 ENERGY: -1.58897 OCC: 1.00000 15 REP: 1 DEG: 1 SPIN: 1 ENERGY: -1.57892 OCC: 1.00000 16 REP: 1 DEG: 1 SPIN: 2 ENERGY: -1.55775 OCC: 1.00000 17 REP: 1 DEG: 1 SPIN: 2 ENERGY: -1.53003 OCC: 1.00000 18 REP: 1 DEG: 1 SPIN: 2 ENERGY: -1.49954 OCC: 1.00000 19 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.469586 OCC: 1.00000 20 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.238276 OCC: 1.00000 21 REP: 1 DEG: 1 SPIN: 2 ENERGY: -0.230078 OCC: 1.00000 22 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.122709 OCC: 0.00000 23 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.120836 OCC: 0.00000 24 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.109903 OCC: 0.00000 25 REP: 1 DEG: 1 SPIN: 2 ENERGY: -0.105581 OCC: 0.00000 26 REP: 1 DEG: 1 SPIN: 2 ENERGY: -0.103987 OCC: 0.00000 27 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.100552 OCC: 0.00000 28 REP: 1 DEG: 1 SPIN: 2 ENERGY: -0.940958E-01 OCC: 0.00000 29 REP: 1 DEG: 1 SPIN: 2 ENERGY: -0.843138E-01 OCC: 0.00000 30 REP: 1 DEG: 1 SPIN: 2 ENERGY: -0.652438E-01 OCC: 0.00000 31 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.566088E-01 OCC: 0.00000 32 REP: 1 DEG: 1 SPIN: 2 ENERGY: -0.556878E-01 OCC: 0.00000 33 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.547889E-01 OCC: 0.00000 34 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.526908E-01 OCC: 0.00000 35 REP: 1 DEG: 1 SPIN: 2 ENERGY: -0.514710E-01 OCC: 0.00000 36 REP: 1 DEG: 1 SPIN: 2 ENERGY: -0.473438E-01 OCC: 0.00000 37 REP: 1 DEG: 1 SPIN: 1 ENERGY: 0.336721E-01 OCC: 0.00000 test5/0000755000175300001440000000000013156007362011572 5ustar witha1kkuserstest5/run/0000755000175300001440000000000013160755646012410 5ustar witha1kkuserstest5/DATA/0000755000175300001440000000000013160753335012306 5ustar witha1kkuserstest5/DATA/MESHDAT0000644000175300001440000000205613156007362013316 0ustar witha1kkusers F 0.10000E-06 1.2000 6 0.20000 0.40000 0.60000 1.0000 1.6000 4 2.1000 10.100 18.100 2 1 3 5 15 15 15 25 25 25 4 1 3 5 25 25 25 25 25 25 4 1 3 6 25 25 25 25 25 25 6 1 3 6 25 25 25 25 25 25 0.10000E-06 1.2000 2.0000 8 2.0000 ------------------------------------------------ * LSYWT * ERRMAX, ALFUDGE FOR ATOMIC CUBES * NUMBER OF RADIAL ZONES INSIDE ATOM SPHERES * OUTER RADII OF SPHERE ZONES * NUMBER OF ATOM TYPES (NTYP) * UPPER NUCLEAR CHARGE LIMIT FOR EACH ATOM TYPE * NPATS, NPIST, NTHET, NPHI, LMAX FOR EACH RADIAL ZONE (NTYP LINES) * INTERSTITIALS: ERRMAX, ALFUDGE * CUTFAC: IF A BOX TRANSFORMS INTO ITSELF DUE TO SYMMETRY, IT WILL BE SPLIT IF IT IS LARGER THAN CUTFAC TIMES THE DISTANCE TO THE CLOSEST ATOM MX1D: MAX. NUMBER OF POINTS IN A ONE-DIMENSIONAL INTERSTITIAL PARTITION * SPLRAT: LARGEST ALLOWED RATIO FOR: THE SIZE OF AN ATOMIC BOX DEVIDED BY THE DISTANCE OF ANOTHER ATOM TO THE BOX BOUNDARY test5/DATA/SUMMARY0000644000175300001440000000076613156007362013374 0ustar witha1kkusers IT TRACE EDFT EKIN+ENONLOC CHARGE EDFT+SIC LOWEST 1 0.000000000 -1776.527013319 1781.373865137 29.999999995 -1782.107156410 0.000000000 2 -1065.397796789 -1776.527013323 1781.373870124 29.999999995 -1782.107156417 -1782.107156410 3 -1065.397796806 -1776.527013323 1781.373870783 29.999999995 -1782.107156418 -1782.107156417 test5/DATA/fforce.dat0000644000175300001440000000164213156007362014244 0ustar witha1kkusers -0.000604571540 0.000605098647 0.001238628729 0.000084561313 0.000518813144 0.000150555920 -0.000240862598 -0.000080470872 -0.000098261311 -0.000348869241 0.000106680631 -0.000079849590 0.000170245212 -0.000849365871 -0.000130633111 0.000117113695 -0.000398455207 -0.000546463813 0.000101346353 -0.000342288913 -0.000001611288 -0.000168382964 -0.000218051819 0.000052691840 -0.000382747943 0.000413972992 -0.000213397968 0.000243934580 0.000230812515 0.000382684909 0.000246911915 0.000559060990 0.000448485633 0.000252707361 0.000220294151 -0.000735729889 0.000128455998 -0.000055154380 0.000012836249 -0.000004767413 -0.000008065219 -0.000307259539 0.000180939526 0.000001292684 -0.000043376126 test5/DATA/FRMORB0000644000175300001440000000302313156007362013213 0ustar witha1kkusers 15 0 -0.118617911835D-02 0.325948234147D-03 0.600702996755D-02 D2INV= 1.0000 SUGGEST= 1.0000 0.498289990953D-01 0.123642908919D+00 0.114404475269D+00 D2INV= 1.0000 SUGGEST= 1.0000 0.158402109600D+00 -0.886770139307D-01 -0.886738472654D-01 D2INV= 1.0000 SUGGEST= 1.0000 -0.111882022797D+00 0.753760503210D-01 -0.150393673468D+00 D2INV= 1.0000 SUGGEST= 1.0000 -0.915932284071D-01 -0.111919703311D+00 0.994958446368D-01 D2INV= 1.0000 SUGGEST= 1.0000 0.391503313782D+00 -0.210476180007D+00 -0.288908463074D+00 D2INV= 1.0000 SUGGEST= 1.0000 0.172036234124D+00 -0.707967063408D+00 0.427148159499D+00 D2INV= 1.0000 SUGGEST= 1.0000 -0.259956683822D+00 -0.668351730797D+00 -0.596283521960D+00 D2INV= 1.0000 SUGGEST= 1.0000 -0.306676519017D+00 0.753224915613D+00 0.252114073156D+00 D2INV= 1.0000 SUGGEST= 1.0000 0.475646008733D+00 0.600146637313D+00 -0.523070152859D+00 D2INV= 1.0000 SUGGEST= 1.0000 -0.126116129704D+00 0.418972119242D-01 0.666179088233D+00 D2INV= 1.0000 SUGGEST= 1.0000 -0.251609751165D+00 0.168372317697D+00 -0.435256349075D+00 D2INV= 1.0000 SUGGEST= 1.0000 -0.166711134725D+01 -0.443995861371D+01 -0.188847227367D+00 D2INV= 1.0000 SUGGEST= 1.0000 -0.757919337298D+00 -0.126545509232D+00 0.192003811106D+00 D2INV= 1.0000 SUGGEST= 1.0000 0.637980043635D+00 0.163517355527D+00 0.446703676775D+00 D2INV= 1.0000 SUGGEST= 1.0000 test5/DATA/CLUSTER0000644000175300001440000000044113156007362013346 0ustar witha1kkusersLDA-PW91*LDA-PW91 (DF TYPE EXCHANGE*CORRELATION) NONE (TD, OH, IH, X, Y, XY, ... OR GRP) 1 (NUMBER OF INEQUIV. ATOMS IN CH4) 0.00 0.00 0.00 30 ALL (R, Z, PSEUDOPOT. TYPE FOR CARBON) 0.0 0.0 (NET CHARGE AND NET SPIN) test5/DATA/TEST0000644000175300001440000000002713156007362013004 0ustar witha1kkusersZn_with_optimized_FODs test5/DATA/SCFDAT0000644000175300001440000000010013156007362013161 0ustar witha1kkusers 40 0.1000E-06 MAXSCF, SCFTOL (>0 --> ETOT, <0 --> EKIN) test5/DATA/EVALUES0000644000175300001440000000446713156007362013345 0ustar witha1kkusers ********* NEW TRY ************, SPIN: 1 REP: 1 DIM: 1 NUMBER OF BASES: 46 1 46 -352.7116 -43.84224 -38.50855 -38.49830 -38.48942 -5.218841 -3.621668 -3.612585 -3.606526 -0.8790274 -0.8776528 -0.8607884 -0.8293285 -0.8123138 -0.3300617 -0.3986932E-01 -0.3981324E-01 -0.3978943E-01 0.7365193E-01 0.1995382 0.1995901 0.1996052 0.2780846 0.2781262 0.2782648 0.2787307 0.2790353 0.4693164 1.119743 1.119752 1.119880 1.248997 1.249090 1.249173 1.249492 1.249737 1.313624 3.214949 3.978082 3.978106 3.978143 3.978213 3.978542 8.025156 14.51775 66.01469 FERMI LEVEL: -0.18496552696979390 TEMP: 1.0000000000000000E-004 SUMMARY OF EVALUES AND THEIR OCCUPANCIES: 1 REP: 1 DEG: 1 SPIN: 1 ENERGY: -352.712 OCC: 1.00000 2 REP: 1 DEG: 1 SPIN: 1 ENERGY: -43.8422 OCC: 1.00000 3 REP: 1 DEG: 1 SPIN: 1 ENERGY: -38.5086 OCC: 1.00000 4 REP: 1 DEG: 1 SPIN: 1 ENERGY: -38.4983 OCC: 1.00000 5 REP: 1 DEG: 1 SPIN: 1 ENERGY: -38.4894 OCC: 1.00000 6 REP: 1 DEG: 1 SPIN: 1 ENERGY: -5.21884 OCC: 1.00000 7 REP: 1 DEG: 1 SPIN: 1 ENERGY: -3.62167 OCC: 1.00000 8 REP: 1 DEG: 1 SPIN: 1 ENERGY: -3.61258 OCC: 1.00000 9 REP: 1 DEG: 1 SPIN: 1 ENERGY: -3.60653 OCC: 1.00000 10 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.879027 OCC: 1.00000 11 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.877653 OCC: 1.00000 12 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.860788 OCC: 1.00000 13 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.829328 OCC: 1.00000 14 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.812314 OCC: 1.00000 15 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.330062 OCC: 1.00000 16 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.398693E-01 OCC: 0.00000 17 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.398132E-01 OCC: 0.00000 18 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.397894E-01 OCC: 0.00000 19 REP: 1 DEG: 1 SPIN: 1 ENERGY: 0.736519E-01 OCC: 0.00000 test6/0000755000175300001440000000000013156007362011573 5ustar witha1kkuserstest6/run/0000755000175300001440000000000013160755651012405 5ustar witha1kkuserstest6/DATA/0000755000175300001440000000000013160753335012307 5ustar witha1kkuserstest6/DATA/MESHDAT0000644000175300001440000000205613156007362013317 0ustar witha1kkusers F 0.10000E-06 1.2000 6 0.20000 0.40000 0.60000 1.0000 1.6000 4 2.1000 10.100 18.100 2 1 3 5 15 15 15 25 25 25 4 1 3 5 25 25 25 25 25 25 4 1 3 6 25 25 25 25 25 25 6 1 3 6 25 25 25 25 25 25 0.10000E-06 1.2000 2.0000 8 2.0000 ------------------------------------------------ * LSYWT * ERRMAX, ALFUDGE FOR ATOMIC CUBES * NUMBER OF RADIAL ZONES INSIDE ATOM SPHERES * OUTER RADII OF SPHERE ZONES * NUMBER OF ATOM TYPES (NTYP) * UPPER NUCLEAR CHARGE LIMIT FOR EACH ATOM TYPE * NPATS, NPIST, NTHET, NPHI, LMAX FOR EACH RADIAL ZONE (NTYP LINES) * INTERSTITIALS: ERRMAX, ALFUDGE * CUTFAC: IF A BOX TRANSFORMS INTO ITSELF DUE TO SYMMETRY, IT WILL BE SPLIT IF IT IS LARGER THAN CUTFAC TIMES THE DISTANCE TO THE CLOSEST ATOM MX1D: MAX. NUMBER OF POINTS IN A ONE-DIMENSIONAL INTERSTITIAL PARTITION * SPLRAT: LARGEST ALLOWED RATIO FOR: THE SIZE OF AN ATOMIC BOX DEVIDED BY THE DISTANCE OF ANOTHER ATOM TO THE BOX BOUNDARY test6/DATA/SUMMARY0000644000175300001440000000076613156007362013375 0ustar witha1kkusers IT TRACE EDFT EKIN+ENONLOC CHARGE EDFT+SIC LOWEST 1 0.000000000 -198.319652830 199.487072604 18.000001871 -200.097115751 0.000000000 2 -119.538452721 -198.319662263 199.485818052 18.000001871 -200.097115981 -200.097115751 3 -119.538767632 -198.319662338 199.485956395 18.000001871 -200.097115966 -200.097115981 test6/DATA/fforce.dat0000644000175300001440000000105613156007362014244 0ustar witha1kkusers 0.000000798660 0.000014633615 -0.000006144662 0.000005836827 0.000017162327 0.000003225008 -0.000023626119 -0.000018534977 -0.000027719857 -0.000021580304 0.000005790164 -0.000045961756 -0.000019814472 -0.000000519081 0.000036979493 0.000009260715 -0.000012479207 -0.000000931249 0.000018171923 0.000051786244 -0.000047498096 0.000021458520 0.000014901863 -0.000023988500 -0.000016830684 -0.000017147058 -0.000016742551 test6/DATA/FRMORB0000644000175300001440000000165713156007362013227 0ustar witha1kkusers 9 0 -0.163823473826D-04 0.316038723127D-04 -0.206543643923D-01 D2INV= 1.0000 SUGGEST= 1.0000 0.100516501021D+01 -0.619127152180D+00 -0.116020478722D+00 D2INV= 1.0000 SUGGEST= 1.0000 -0.106272031665D+01 -0.571228452120D+00 -0.122178922704D+00 D2INV= 1.0000 SUGGEST= 1.0000 0.403315527269D-01 0.118137503705D+01 -0.117166165916D+00 D2INV= 1.0000 SUGGEST= 1.0000 -0.627026365612D-04 -0.263155365383D-04 0.264431204534D+01 D2INV= 1.0000 SUGGEST= 1.0000 0.118279063564D+01 0.486645299250D-02 0.273712811676D+01 D2INV= 1.0000 SUGGEST= 1.0000 0.345398275714D-02 0.406081039032D-02 0.131268616200D+01 D2INV= 1.0000 SUGGEST= 1.0000 -0.591224032022D+00 0.102480955909D+01 0.273684560063D+01 D2INV= 1.0000 SUGGEST= 1.0000 -0.600138084418D+00 -0.104338563201D+01 0.274216694988D+01 D2INV= 1.0000 SUGGEST= 1.0000 test6/DATA/CLUSTER0000644000175300001440000000013113156007362013343 0ustar witha1kkusersLDA-PW91*LDA-PW91 NONE 2 0.000 0.00 0.000 9 ALL 0.000 0.000 2.623 9 ALL 0.00 0.00 test6/DATA/TEST0000644000175300001440000000002713156007362013005 0ustar witha1kkusersF2_with_optimized_FODs test6/DATA/SCFDAT0000644000175300001440000000010013156007362013162 0ustar witha1kkusers 40 0.1000E-06 MAXSCF, SCFTOL (>0 --> ETOT, <0 --> EKIN) test6/DATA/EVALUES0000644000175300001440000000407713156007362013343 0ustar witha1kkusers ********* NEW TRY ************, SPIN: 1 REP: 1 DIM: 1 NUMBER OF BASES: 70 1 70 -26.38573 -26.38411 -1.658092 -1.429778 -0.8405161 -0.8375322 -0.8375227 -0.6980515 -0.6980474 -0.1714371 0.8561183E-01 0.1561773 0.1957571 0.1957572 0.2628815 0.2797378 0.2797379 0.3936838 0.6045686 0.6045726 0.6799129 0.7391599 0.7391601 0.7845795 0.8600815 0.8600848 0.9869950 1.047414 1.047415 1.063227 1.067023 1.067024 1.351389 1.351389 1.385255 1.959700 1.962634 2.129619 2.138194 2.138194 2.310613 2.310617 2.337107 2.475662 2.475668 2.790703 2.790704 2.992494 3.906127 4.114477 4.114477 4.309642 4.309643 4.513799 4.692821 5.479860 6.250701 6.250716 6.347787 6.347787 6.405853 6.405869 6.414286 6.534188 6.534189 6.953879 11.39185 11.48882 59.77838 60.25365 FERMI LEVEL: -0.43474221449060135 TEMP: 1.0000000000000000E-004 SUMMARY OF EVALUES AND THEIR OCCUPANCIES: 1 REP: 1 DEG: 1 SPIN: 1 ENERGY: -26.3857 OCC: 1.00000 2 REP: 1 DEG: 1 SPIN: 1 ENERGY: -26.3841 OCC: 1.00000 3 REP: 1 DEG: 1 SPIN: 1 ENERGY: -1.65809 OCC: 1.00000 4 REP: 1 DEG: 1 SPIN: 1 ENERGY: -1.42978 OCC: 1.00000 5 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.840516 OCC: 1.00000 6 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.837532 OCC: 1.00000 7 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.837523 OCC: 1.00000 8 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.698052 OCC: 1.00000 9 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.698047 OCC: 1.00000 10 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.171437 OCC: 0.00000 11 REP: 1 DEG: 1 SPIN: 1 ENERGY: 0.856118E-01 OCC: 0.00000 test7/0000755000175300001440000000000013156007362011574 5ustar witha1kkuserstest7/run/0000755000175300001440000000000013160755654012411 5ustar witha1kkuserstest7/DATA/0000755000175300001440000000000013160753335012310 5ustar witha1kkuserstest7/DATA/MESHDAT0000644000175300001440000000205613156007362013320 0ustar witha1kkusers F 0.10000E-06 1.2000 6 0.20000 0.40000 0.60000 1.0000 1.6000 4 2.1000 10.100 18.100 2 1 3 5 15 15 15 25 25 25 4 1 3 5 25 25 25 25 25 25 4 1 3 6 25 25 25 25 25 25 6 1 3 6 25 25 25 25 25 25 0.10000E-06 1.2000 2.0000 8 2.0000 ------------------------------------------------ * LSYWT * ERRMAX, ALFUDGE FOR ATOMIC CUBES * NUMBER OF RADIAL ZONES INSIDE ATOM SPHERES * OUTER RADII OF SPHERE ZONES * NUMBER OF ATOM TYPES (NTYP) * UPPER NUCLEAR CHARGE LIMIT FOR EACH ATOM TYPE * NPATS, NPIST, NTHET, NPHI, LMAX FOR EACH RADIAL ZONE (NTYP LINES) * INTERSTITIALS: ERRMAX, ALFUDGE * CUTFAC: IF A BOX TRANSFORMS INTO ITSELF DUE TO SYMMETRY, IT WILL BE SPLIT IF IT IS LARGER THAN CUTFAC TIMES THE DISTANCE TO THE CLOSEST ATOM MX1D: MAX. NUMBER OF POINTS IN A ONE-DIMENSIONAL INTERSTITIAL PARTITION * SPLRAT: LARGEST ALLOWED RATIO FOR: THE SIZE OF AN ATOMIC BOX DEVIDED BY THE DISTANCE OF ANOTHER ATOM TO THE BOX BOUNDARY test7/DATA/SUMMARY0000644000175300001440000000076613156007362013376 0ustar witha1kkusers IT TRACE EDFT EKIN+ENONLOC CHARGE EDFT+SIC LOWEST 1 0.000000000 -75.192688765 75.713613619 8.999999982 -75.968595038 0.000000000 2 -46.884298817 -75.192691978 75.713305087 8.999999982 -75.968595064 -75.968595038 3 -46.884379957 -75.192691835 75.713344812 8.999999982 -75.968595062 -75.968595064 test7/DATA/FRMGRP0000644000175300001440000000011213156007362013217 0ustar witha1kkusers 1 1.000 0.00000 0.0000 0.0000 1.0000 0.000 0.0000 0.000 1.000 test7/DATA/fforce.dat0000644000175300001440000000105613156007362014245 0ustar witha1kkusers 0.000131415789 0.000761264258 0.000566522207 -0.000003736920 -0.000006463215 0.000071342703 -0.000019960977 0.000046882946 0.000176813205 -0.000101389005 -0.000014445616 -0.000063169455 -0.000005418878 0.000030545142 0.000041782704 0.000807857651 -0.001708268024 0.002289288890 -0.000092721333 0.000238829386 0.000342783991 0.000050173599 0.000165959799 0.000047363740 -0.000051397499 -0.000203418829 0.000225887431 test7/DATA/FRMORB0000644000175300001440000000166013156007362013222 0ustar witha1kkusers 5 4 0.755796119454D-02 0.996368899080D-02 -0.119156296959D-01 D2INV= 1.0000 SUGGEST= 1.0000 -0.442184994357D+00 -0.113001545358D+01 0.676613184342D+00 D2INV= 1.0000 SUGGEST= 1.0000 -0.129449144249D+01 0.494680002215D+00 -0.249240900395D-01 D2INV= 1.0000 SUGGEST= 1.0000 0.537685808144D+00 0.412960797235D+00 -0.136246474206D+01 D2INV= 1.0000 SUGGEST= 1.0000 0.127008079901D+01 0.271332564562D+00 0.509367852876D+00 D2INV= 1.0000 SUGGEST= 1.0000 0.141250827702D+00 -0.489515825853D-02 0.361010568811D-01 D2INV= 1.0000 SUGGEST= 1.0000 0.375566298373D+00 -0.151230900813D+01 0.100215522180D+01 D2INV= 1.0000 SUGGEST= 1.0000 -0.948162124607D+00 0.108895788362D+01 0.412192683154D-01 D2INV= 1.0000 SUGGEST= 1.0000 0.373634889983D+00 0.194235164727D+00 -0.112186961510D+01 D2INV= 1.0000 SUGGEST= 1.0000 test7/DATA/CLUSTER0000644000175300001440000000014013156007362013344 0ustar witha1kkusersLDA-PW91*LDA-PW91 NONE 2 0.000 0.00 0.000 8 ALL 0.5029 0.0340 -1.774077 1 ALL 0.00 1.00 test7/DATA/TEST0000644000175300001440000000002713156007362013006 0ustar witha1kkusersOH_with_optimized_FODs test7/DATA/FRMIDT0000644000175300001440000000166013156007362013220 0ustar witha1kkusers 5 4 0.755796119454D-02 0.996368899080D-02 -0.119156296959D-01 D2INV= 1.0000 SUGGEST= 1.0000 -0.442184994357D+00 -0.113001545358D+01 0.676613184342D+00 D2INV= 1.0000 SUGGEST= 1.0000 -0.129449144249D+01 0.494680002215D+00 -0.249240900395D-01 D2INV= 1.0000 SUGGEST= 1.0000 0.537685808144D+00 0.412960797235D+00 -0.136246474206D+01 D2INV= 1.0000 SUGGEST= 1.0000 0.127008079901D+01 0.271332564562D+00 0.509367852876D+00 D2INV= 1.0000 SUGGEST= 1.0000 0.141250827702D+00 -0.489515825853D-02 0.361010568811D-01 D2INV= 1.0000 SUGGEST= 1.0000 0.375566298373D+00 -0.151230900813D+01 0.100215522180D+01 D2INV= 1.0000 SUGGEST= 1.0000 -0.948162124607D+00 0.108895788362D+01 0.412192683154D-01 D2INV= 1.0000 SUGGEST= 1.0000 0.373634889983D+00 0.194235164727D+00 -0.112186961510D+01 D2INV= 1.0000 SUGGEST= 1.0000 test7/DATA/SCFDAT0000644000175300001440000000010013156007362013163 0ustar witha1kkusers 40 0.1000E-06 MAXSCF, SCFTOL (>0 --> ETOT, <0 --> EKIN) test7/DATA/EVALUES0000644000175300001440000000550613156007362013342 0ustar witha1kkusers ********* NEW TRY ************, SPIN: 1 REP: 1 DIM: 1 NUMBER OF BASES: 54 1 54 -20.60179 -1.281547 -0.7158803 -0.6597764 -0.5838637 -0.5637252E-02 0.1516024 0.1795631 0.1916257 0.2321988 0.2610427 0.3963950 0.4056603 0.6284901 0.6287342 0.6859799 0.7512963 0.8608971 0.8768375 0.8785303 1.025880 1.041773 1.078644 1.631819 1.727632 1.743608 2.013362 2.121688 2.140450 2.144152 2.277571 2.278605 2.423444 2.452200 2.795135 2.928785 2.956443 2.982149 3.689581 4.214987 4.275682 4.592027 5.777119 6.193381 6.195999 6.339854 6.394125 6.445089 7.462787 7.470657 8.382098 9.860649 12.07396 56.70898 ********* NEW TRY ************, SPIN: 2 REP: 1 DIM: 1 NUMBER OF BASES: 54 1 54 -20.57740 -1.207857 -0.6933990 -0.5628716 -0.2299418 0.9771330E-03 0.1574784 0.1973220 0.2028346 0.2401888 0.2662950 0.4072943 0.4075084 0.6490765 0.6519852 0.6932738 0.7645019 0.8801378 0.8804458 0.8886177 1.032651 1.095448 1.099803 1.650217 1.744152 1.746828 2.037156 2.136003 2.161712 2.163398 2.314235 2.318084 2.457827 2.461432 2.814583 2.934731 2.986542 2.989451 3.704819 4.306554 4.313479 4.630209 5.813213 6.277295 6.284376 6.420552 6.422798 6.485749 7.465804 7.468496 8.386145 9.862168 12.13462 56.74451 FERMI LEVEL: -0.39640673028316337 TEMP: 1.0000000000000000E-004 SUMMARY OF EVALUES AND THEIR OCCUPANCIES: 1 REP: 1 DEG: 1 SPIN: 1 ENERGY: -20.6018 OCC: 1.00000 2 REP: 1 DEG: 1 SPIN: 2 ENERGY: -20.5774 OCC: 1.00000 3 REP: 1 DEG: 1 SPIN: 1 ENERGY: -1.28155 OCC: 1.00000 4 REP: 1 DEG: 1 SPIN: 2 ENERGY: -1.20786 OCC: 1.00000 5 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.715880 OCC: 1.00000 6 REP: 1 DEG: 1 SPIN: 2 ENERGY: -0.693399 OCC: 1.00000 7 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.659776 OCC: 1.00000 8 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.583864 OCC: 1.00000 9 REP: 1 DEG: 1 SPIN: 2 ENERGY: -0.562872 OCC: 1.00000 10 REP: 1 DEG: 1 SPIN: 2 ENERGY: -0.229942 OCC: 0.00000 11 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.563725E-02 OCC: 0.00000 12 REP: 1 DEG: 1 SPIN: 2 ENERGY: 0.977133E-03 OCC: 0.00000 test8/0000755000175300001440000000000013156007362011575 5ustar witha1kkuserstest8/run/0000755000175300001440000000000013160755657012415 5ustar witha1kkuserstest8/DATA/0000755000175300001440000000000013160753335012311 5ustar witha1kkuserstest8/DATA/MESHDAT0000644000175300001440000000205613156007362013321 0ustar witha1kkusers F 0.10000E-06 1.2000 6 0.20000 0.40000 0.60000 1.0000 1.6000 4 2.1000 10.100 18.100 2 1 3 5 15 15 15 25 25 25 4 1 3 5 25 25 25 25 25 25 4 1 3 6 25 25 25 25 25 25 6 1 3 6 25 25 25 25 25 25 0.10000E-06 1.2000 2.0000 8 2.0000 ------------------------------------------------ * LSYWT * ERRMAX, ALFUDGE FOR ATOMIC CUBES * NUMBER OF RADIAL ZONES INSIDE ATOM SPHERES * OUTER RADII OF SPHERE ZONES * NUMBER OF ATOM TYPES (NTYP) * UPPER NUCLEAR CHARGE LIMIT FOR EACH ATOM TYPE * NPATS, NPIST, NTHET, NPHI, LMAX FOR EACH RADIAL ZONE (NTYP LINES) * INTERSTITIALS: ERRMAX, ALFUDGE * CUTFAC: IF A BOX TRANSFORMS INTO ITSELF DUE TO SYMMETRY, IT WILL BE SPLIT IF IT IS LARGER THAN CUTFAC TIMES THE DISTANCE TO THE CLOSEST ATOM MX1D: MAX. NUMBER OF POINTS IN A ONE-DIMENSIONAL INTERSTITIAL PARTITION * SPLRAT: LARGEST ALLOWED RATIO FOR: THE SIZE OF AN ATOMIC BOX DEVIDED BY THE DISTANCE OF ANOTHER ATOM TO THE BOX BOUNDARY test8/DATA/SUMMARY0000644000175300001440000000076613156007362013377 0ustar witha1kkusers IT TRACE EDFT EKIN+ENONLOC CHARGE EDFT+SIC LOWEST 1 0.000000000 -290.669506229 291.345626544 17.999999263 -292.589656255 0.000000000 2 -178.715905006 -290.669493601 291.348752526 17.999999263 -292.589656023 -292.589656255 3 -178.714541294 -290.669495199 291.348605968 17.999999263 -292.589656027 -292.589656023 test8/DATA/fforce.dat0000644000175300001440000000105613156007362014246 0ustar witha1kkusers -0.000018968524 -0.000094486353 0.000048112389 -0.000029872933 0.000003259730 0.000013937931 0.000005795588 0.000015347912 0.000000918839 -0.000000166310 0.000002150126 -0.000012055344 0.000009134707 0.000016527163 0.000003544176 -0.000016076706 -0.000014531836 0.000012313168 0.000016272582 0.000014598068 0.000012356369 0.000014514287 -0.000016153891 -0.000012337555 -0.000014210607 0.000015869134 -0.000012257643 test8/DATA/FRMORB0000644000175300001440000000165713156007362013231 0ustar witha1kkusers 9 0 -0.316733675679D-05 -0.597920497913D-04 0.234580231277D-05 D2INV= 1.0000 SUGGEST= 1.0000 0.338469461375D+00 0.344489047118D+00 -0.290831640651D+00 D2INV= 1.0000 SUGGEST= 1.0000 -0.338519614984D+00 -0.344508509373D+00 -0.290698795954D+00 D2INV= 1.0000 SUGGEST= 1.0000 -0.342998083308D+00 0.340477900915D+00 0.290724392828D+00 D2INV= 1.0000 SUGGEST= 1.0000 0.342958477360D+00 -0.340123852534D+00 0.290976265767D+00 D2INV= 1.0000 SUGGEST= 1.0000 -0.117361685643D+01 -0.117247196815D+01 0.142296210338D+01 D2INV= 1.0000 SUGGEST= 1.0000 0.117365130150D+01 0.117251178339D+01 0.142298864302D+01 D2INV= 1.0000 SUGGEST= 1.0000 0.117259714307D+01 -0.117376103509D+01 -0.142299626972D+01 D2INV= 1.0000 SUGGEST= 1.0000 -0.117255318925D+01 0.117370643752D+01 -0.142295909398D+01 D2INV= 1.0000 SUGGEST= 1.0000 test8/DATA/CLUSTER0000644000175300001440000000111313156007362013346 0ustar witha1kkusersLDA-PW91*LDA-PW91 (DF TYPE EXCHANGE*CORRELATION) NONE (TD, OH, IH, X, Y, XY, ... OR GRP) 5 (NUMBER OF INEQUIV. ATOMS IN CH4) 0.00 0.00 0.00 14 ALL (R, Z, PSEUDOPOT. TYPE FOR CARBON) 1.6145 1.6145 1.6145 1 ALL (R, Z, PSEUDOPOT. TYPE FOR HYDROGEN) -1.6145 -1.6145 1.6145 1 ALL (R, Z, PSEUDOPOT. TYPE FOR HYDROGEN) -1.6145 1.6145 -1.6145 1 ALL (R, Z, PSEUDOPOT. TYPE FOR HYDROGEN) 1.6145 -1.6145 -1.6145 1 ALL (R, Z, PSEUDOPOT. TYPE FOR HYDROGEN) 0.0 0.0 (NET CHARGE AND NET SPIN) test8/DATA/TEST0000644000175300001440000000003113156007362013002 0ustar witha1kkusersSiH4_with_optimized_FODs test8/DATA/SCFDAT0000644000175300001440000000010013156007362013164 0ustar witha1kkusers 40 0.1000E-06 MAXSCF, SCFTOL (>0 --> ETOT, <0 --> EKIN) test8/DATA/EVALUES0000644000175300001440000000521513156007362013340 0ustar witha1kkusers ********* NEW TRY ************, SPIN: 1 REP: 1 DIM: 1 NUMBER OF BASES: 115 1 115 -68.64293 -5.910655 -4.170481 -4.170473 -4.170446 -0.7250585 -0.5224229 -0.5224030 -0.5224011 0.5804458E-02 0.5805519E-02 0.5806521E-02 0.8742547E-02 0.9064389E-01 0.9064444E-01 0.9064532E-01 0.1300047 0.1300054 0.1365993 0.2065605 0.2065611 0.2065614 0.2787560 0.3920472 0.4062346 0.4062347 0.4062351 0.4115755 0.4115768 0.4115777 0.5068384 0.5068392 0.5068400 0.6571535 0.6571536 0.6571536 0.7145944 0.7145948 0.7728931 0.7742222 0.7742228 0.7840759 0.7840773 0.7840783 1.017960 1.017961 1.017963 1.073929 1.189149 1.263859 1.263861 1.263864 1.697916 1.697918 1.697920 1.899501 1.899503 1.899504 1.937768 1.937769 2.041072 2.078044 2.078046 2.078048 2.079916 2.079917 2.079917 2.155303 2.155303 2.273118 2.273121 2.273124 2.300395 2.300397 2.300399 2.553663 2.553664 2.589519 2.589521 2.589522 2.622156 2.667727 2.667728 2.667730 3.027624 3.179188 3.179188 3.198135 3.240844 3.240847 3.240851 3.381725 3.381725 3.381726 3.465014 3.465017 3.465020 7.477861 7.477864 7.477866 7.582774 7.582776 7.582778 7.683334 7.683334 7.710091 7.952935 7.952939 7.952945 9.985931 10.02988 10.02988 10.02989 10.14133 21.77480 FERMI LEVEL: -0.25829830907144807 TEMP: 1.0000000000000000E-004 SUMMARY OF EVALUES AND THEIR OCCUPANCIES: 1 REP: 1 DEG: 1 SPIN: 1 ENERGY: -68.6429 OCC: 1.00000 2 REP: 1 DEG: 1 SPIN: 1 ENERGY: -5.91066 OCC: 1.00000 3 REP: 1 DEG: 1 SPIN: 1 ENERGY: -4.17048 OCC: 1.00000 4 REP: 1 DEG: 1 SPIN: 1 ENERGY: -4.17047 OCC: 1.00000 5 REP: 1 DEG: 1 SPIN: 1 ENERGY: -4.17045 OCC: 1.00000 6 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.725058 OCC: 1.00000 7 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.522423 OCC: 1.00000 8 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.522403 OCC: 1.00000 9 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.522401 OCC: 1.00000 10 REP: 1 DEG: 1 SPIN: 1 ENERGY: 0.580446E-02 OCC: 0.00000 test9/0000755000175300001440000000000013156007362011576 5ustar witha1kkuserstest9/run/0000755000175300001440000000000013160755663012413 5ustar witha1kkuserstest9/DATA/0000755000175300001440000000000013160753335012312 5ustar witha1kkuserstest9/DATA/MESHDAT0000644000175300001440000000205613156007362013322 0ustar witha1kkusers F 0.10000E-06 1.2000 6 0.20000 0.40000 0.60000 1.0000 1.6000 4 2.1000 10.100 18.100 2 1 3 5 15 15 15 25 25 25 4 1 3 5 25 25 25 25 25 25 4 1 3 6 25 25 25 25 25 25 6 1 3 6 25 25 25 25 25 25 0.10000E-06 1.2000 2.0000 8 2.0000 ------------------------------------------------ * LSYWT * ERRMAX, ALFUDGE FOR ATOMIC CUBES * NUMBER OF RADIAL ZONES INSIDE ATOM SPHERES * OUTER RADII OF SPHERE ZONES * NUMBER OF ATOM TYPES (NTYP) * UPPER NUCLEAR CHARGE LIMIT FOR EACH ATOM TYPE * NPATS, NPIST, NTHET, NPHI, LMAX FOR EACH RADIAL ZONE (NTYP LINES) * INTERSTITIALS: ERRMAX, ALFUDGE * CUTFAC: IF A BOX TRANSFORMS INTO ITSELF DUE TO SYMMETRY, IT WILL BE SPLIT IF IT IS LARGER THAN CUTFAC TIMES THE DISTANCE TO THE CLOSEST ATOM MX1D: MAX. NUMBER OF POINTS IN A ONE-DIMENSIONAL INTERSTITIAL PARTITION * SPLRAT: LARGEST ALLOWED RATIO FOR: THE SIZE OF AN ATOMIC BOX DEVIDED BY THE DISTANCE OF ANOTHER ATOM TO THE BOX BOUNDARY test9/DATA/SUMMARY0000644000175300001440000000137313156007362013373 0ustar witha1kkusers IT TRACE EDFT EKIN+ENONLOC CHARGE EDFT+SIC LOWEST 1 0.000000000 -680.203291091 682.186326075 29.999999943 -684.160893752 0.000000000 2 -418.003133906 -680.203330068 682.182923603 29.999999944 -684.160902002 -684.160893752 3 -418.004390191 -680.203333796 682.182996742 29.999999945 -684.160902173 -684.160902002 4 -418.005370465 -680.203332673 682.183443973 29.999999945 -684.160902173 -684.160902173 5 -418.005867437 -680.203331455 682.183726529 29.999999945 -684.160902158 -684.160902173 test9/DATA/fforce.dat0000644000175300001440000000164213156007362014250 0ustar witha1kkusers -0.000345886209 0.000054118346 -0.000265483609 0.000009858055 0.000012631333 0.000029664938 -0.000000081053 0.000002867269 0.000001415067 0.000004809427 0.000033074407 0.000006396513 -0.000021700070 0.000044264342 0.000011392088 -0.000024123160 0.000162078622 0.000083080446 -0.000014587189 -0.000002471905 0.000024796010 0.000045038552 -0.000006170116 0.000023605748 -0.000013886313 0.000035134208 0.000008067594 -0.000030164942 0.000020699752 0.000023130032 0.000001288233 0.000038320598 0.000005521755 -0.000019483261 0.000013847209 -0.000040466004 -0.000044752383 0.000019491839 -0.000005286098 -0.000006904374 0.000040767771 -0.000036781829 0.000042755030 0.000018931310 -0.000002716991 test9/DATA/FRMORB0000644000175300001440000000302313156007362013217 0ustar witha1kkusers 15 0 0.145806064329D+01 -0.521593854406D-03 -0.103203991502D+01 D2INV= 1.0000 SUGGEST= 1.0000 0.187751904767D+01 0.415807209813D-01 -0.125748117037D+01 D2INV= 1.0000 SUGGEST= 1.0000 0.107616078607D+01 -0.642455869424D-02 -0.135211167251D+01 D2INV= 1.0000 SUGGEST= 1.0000 0.150868303459D+01 0.391107991339D+00 -0.705963105422D+00 D2INV= 1.0000 SUGGEST= 1.0000 0.134356769189D+01 -0.423768229356D+00 -0.780647448847D+00 D2INV= 1.0000 SUGGEST= 1.0000 -0.145868613366D+01 0.505278465787D-03 0.103130305978D+01 D2INV= 1.0000 SUGGEST= 1.0000 -0.188079483309D+01 -0.494664441264D-01 0.124885063320D+01 D2INV= 1.0000 SUGGEST= 1.0000 -0.106071269203D+01 0.138194603798D-01 0.134259993125D+01 D2INV= 1.0000 SUGGEST= 1.0000 -0.135143470608D+01 0.432105553823D+00 0.794720806934D+00 D2INV= 1.0000 SUGGEST= 1.0000 -0.150689463082D+01 -0.396744178516D+00 0.718320157880D+00 D2INV= 1.0000 SUGGEST= 1.0000 0.312803896361D+01 0.195645258481D+00 -0.206769384722D+01 D2INV= 1.0000 SUGGEST= 1.0000 -0.319445197595D+01 -0.625703863407D-01 0.197260752644D+01 D2INV= 1.0000 SUGGEST= 1.0000 -0.849124796883D+00 -0.259590864423D+00 -0.979291873469D+00 D2INV= 1.0000 SUGGEST= 1.0000 0.361437456243D+00 -0.876248521468D+00 0.519977474287D+00 D2INV= 1.0000 SUGGEST= 1.0000 0.539881230687D+00 0.105533943170D+01 0.520340830847D+00 D2INV= 1.0000 SUGGEST= 1.0000 test9/DATA/CLUSTER0000644000175300001440000000015013156007362013347 0ustar witha1kkusersLDA-PW91*LDA-PW91 NONE 2 1.4566 0.0000 -1.0299 15 ALL -1.4566 0.000 1.0299 15 ALL 0.00 0.00 test9/DATA/TEST0000644000175300001440000000002713156007362013010 0ustar witha1kkusersP2_with_optimized_FODs test9/DATA/SCFDAT0000644000175300001440000000010013156007362013165 0ustar witha1kkusers 40 0.1000E-06 MAXSCF, SCFTOL (>0 --> ETOT, <0 --> EKIN) test9/DATA/EVALUES0000644000175300001440000000530413156007362013340 0ustar witha1kkusers ********* NEW TRY ************, SPIN: 1 REP: 1 DIM: 1 NUMBER OF BASES: 78 1 78 -79.83044 -79.83034 -7.291542 -7.290940 -5.343919 -5.343463 -5.342977 -5.342217 -5.342010 -5.341559 -0.8213509 -0.6190212 -0.4406912 -0.4114570 -0.4110061 -0.1242271 -0.1242221 0.1664351E-01 0.2007635E-01 0.9043790E-01 0.9044978E-01 0.9102453E-01 0.1118767 0.1317325 0.1317357 0.1559745 0.1559877 0.1807586 0.1807693 0.2142176 0.2654455 0.2654468 0.3158418 0.4224789 0.4470172 0.4470253 0.4741993 0.6073122 0.7202354 0.7299321 0.7299479 0.7808049 0.7808268 0.8049988 0.8050011 0.8129570 0.8129642 0.8753802 0.8753826 0.9133093 1.010915 1.010925 1.056352 1.200724 1.206789 1.343079 2.421442 2.421466 2.475496 2.475517 2.518014 2.518041 2.520205 2.615505 2.615523 2.728553 2.926919 3.005425 3.018126 3.018135 3.148233 3.148242 3.225832 3.650782 8.917821 9.027501 144.1533 148.2585 FERMI LEVEL: -0.26761659914659885 TEMP: 1.0000000000000000E-004 SUMMARY OF EVALUES AND THEIR OCCUPANCIES: 1 REP: 1 DEG: 1 SPIN: 1 ENERGY: -79.8304 OCC: 1.00000 2 REP: 1 DEG: 1 SPIN: 1 ENERGY: -79.8303 OCC: 1.00000 3 REP: 1 DEG: 1 SPIN: 1 ENERGY: -7.29154 OCC: 1.00000 4 REP: 1 DEG: 1 SPIN: 1 ENERGY: -7.29094 OCC: 1.00000 5 REP: 1 DEG: 1 SPIN: 1 ENERGY: -5.34392 OCC: 1.00000 6 REP: 1 DEG: 1 SPIN: 1 ENERGY: -5.34346 OCC: 1.00000 7 REP: 1 DEG: 1 SPIN: 1 ENERGY: -5.34298 OCC: 1.00000 8 REP: 1 DEG: 1 SPIN: 1 ENERGY: -5.34222 OCC: 1.00000 9 REP: 1 DEG: 1 SPIN: 1 ENERGY: -5.34201 OCC: 1.00000 10 REP: 1 DEG: 1 SPIN: 1 ENERGY: -5.34156 OCC: 1.00000 11 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.821351 OCC: 1.00000 12 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.619021 OCC: 1.00000 13 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.440691 OCC: 1.00000 14 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.411457 OCC: 1.00000 15 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.411006 OCC: 1.00000 16 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.124227 OCC: 0.00000 17 REP: 1 DEG: 1 SPIN: 1 ENERGY: -0.124222 OCC: 0.00000 18 REP: 1 DEG: 1 SPIN: 1 ENERGY: 0.166435E-01 OCC: 0.00000