running.log

precondition = 
1 1 1 1 1 1 1 1 1 1 
h_mat = 
1 6 5 2 9 8 2 9 0 5 
6 2 5 1 6 9 8 7 1 7 
5 5 3 7 6 0 7 4 5 4 
2 1 7 4 6 3 6 0 7 0 
9 6 6 6 5 5 2 6 5 8 
8 9 0 3 5 6 3 0 9 8 
2 8 7 6 2 3 7 3 7 4 
9 7 4 0 6 0 3 8 5 1 
0 1 5 7 5 9 7 5 9 9 
5 7 4 0 8 8 4 1 9 10 
initial eigenvectors:
1 0 0 0 0 0 0 0 0 0 
0 1 0 0 0 0 0 0 0 0 
first start
psi_in[0] = 
1 0 0 0 0 0 0 0 0 0 
spsi[0] = 
1 0 0 0 0 0 0 0 0 0 
psi_in[1] = 
0 1 0 0 0 0 0 0 0 0 
spsi[1] = 
0 1 0 0 0 0 0 0 0 0 
hpsi_func start
where: 242
hpsi = 
0 0 0 0 0 0 0 0 0 0 
0 0 0 0 0 0 0 0 0 0 
0 0 0 0 0 0 0 0 0 0 
0 0 0 0 0 0 0 0 0 0 
basis = 
1 0 0 0 0 0 0 0 0 0 
0 1 0 0 0 0 0 0 0 0 
0 0 0 0 0 0 0 0 0 0 
0 0 0 0 0 0 0 0 0 0 
hpsi_func over
where: 253
hpsi = 
1 6 5 2 9 8 2 9 0 5 
6 2 5 1 6 9 8 7 1 7 
0 0 0 0 0 0 0 0 0 0 
0 0 0 0 0 0 0 0 0 0 
first over
eigenvalue = 
-5.22681 8.22681 
hcc = 
1 6 0 0 
6 2 0 0 
0 0 0 0 
0 0 0 0 
vcc = 
-0.732915 0.608497 0 0 
-0.68032 -0.655539 0 0 
0 0 0 0 
0 0 0 0 
---1th iter---
<cal_grad start-
where: 291
hpsi = 
1 6 5 2 9 8 2 9 0 5 
6 2 5 1 6 9 8 7 1 7 
0 0 0 0 0 0 0 0 0 0 
0 0 0 0 0 0 0 0 0 0 
spsi = 
1 0 0 0 0 0 0 0 0 0 
0 1 0 0 0 0 0 0 0 0 
0 0 0 0 0 0 0 0 0 0 
0 0 0 0 0 0 0 0 0 0 
->before basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 540
basis = 
1 0 0 0 0 0 0 0 0 0 
0 1 0 0 0 0 0 0 0 0 
3.83081 -3.1805 -1.53484 -3.59557 -3.858 -2.51659 2.79365 -3.55375 -1.21699 -0.622093 
-5.59686 -5.393 -5.69599 0.933748 -9.07281 -9.04803 -5.94942 -9.40058 1.31108 -6.6793 
basis[nbase] = 
3.83081 -3.1805 -1.53484 -3.59557 -3.858 -2.51659 2.79365 -3.55375 -1.21699 -0.622093 
-5.59686 -5.393 -5.69599 0.933748 -9.07281 -9.04803 -5.94942 -9.40058 1.31108 -6.6793 
spsi = 
1 0 0 0 0 0 0 0 0 0 
0 1 0 0 0 0 0 0 0 0 
0 0 0 0 0 0 0 0 0 0 
0 0 0 0 0 0 0 0 0 0 
vc_ev_vector = 
-3.83081 3.1805 
5.59686 5.393 
->after basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 578
basis = 
1 0 0 0 0 0 0 0 0 0 
0 1 0 0 0 0 0 0 0 0 
-8.88178e-16 -4.44089e-16 -1.53484 -3.59557 -3.858 -2.51659 2.79365 -3.55375 -1.21699 -0.622093 
8.88178e-16 0 -5.69599 0.933748 -9.07281 -9.04803 -5.94942 -9.40058 1.31108 -6.6793 
spsi = 
1 0 0 0 0 0 0 0 0 0 
0 1 0 0 0 0 0 0 0 0 
0 0 0 0 0 0 0 0 0 0 
0 0 0 0 0 0 0 0 0 0 
vc_ev_vector = 
-3.83081 3.1805 
5.59686 5.393 
->planSchmidtOrth in cal_grad<
where: 630
basis = 
1 0 0 0 0 0 0 0 0 0 
0 1 0 0 0 0 0 0 0 0 
-8.88178e-16 -4.44089e-16 -1.53484 -3.59557 -3.858 -2.51659 2.79365 -3.55375 -1.21699 -0.622093 
8.88178e-16 0 -5.69599 0.933748 -9.07281 -9.04803 -5.94942 -9.40058 1.31108 -6.6793 
spsi = 
1 0 0 0 0 0 0 0 0 0 
0 1 0 0 0 0 0 0 0 0 
0 0 0 0 0 0 0 0 0 0 
0 0 0 0 0 0 0 0 0 0 
->just before SchmidtOrth in cal_grad<
where: 678
basis = 
1 0 0 0 0 0 0 0 0 0 
0 1 0 0 0 0 0 0 0 0 
-8.88178e-16 -4.44089e-16 -1.53484 -3.59557 -3.858 -2.51659 2.79365 -3.55375 -1.21699 -0.622093 
8.88178e-16 0 -5.69599 0.933748 -9.07281 -9.04803 -5.94942 -9.40058 1.31108 -6.6793 
spsi = 
1 0 0 0 0 0 0 0 0 0 
0 1 0 0 0 0 0 0 0 0 
-8.88178e-16 -4.44089e-16 -1.53484 -3.59557 -3.858 -2.51659 2.79365 -3.55375 -1.21699 -0.622093 
8.88178e-16 0 -5.69599 0.933748 -9.07281 -9.04803 -5.94942 -9.40058 1.31108 -6.6793 
->after SchmidtOrth in cal_elem<
where: 710
basis = 
1 0 0 0 0 0 0 0 0 0 
0 1 0 0 0 0 0 0 0 0 
0 0 -0.123036 -0.288228 -0.309265 -0.201735 0.223945 -0.284876 -0.0975567 -0.0498682 
0 0 -0.340243 0.107199 -0.189816 -0.0429008 -0.405154 -0.1931 0.188676 -0.112547 
spsi = 
1 0 0 0 0 0 0 0 0 0 
0 1 0 0 0 0 0 0 0 0 
0 0 -0.123036 -0.288228 -0.309265 -0.201735 0.223945 -0.284876 -0.0975567 -0.0498682 
0 0 -0.340243 0.107199 -0.189816 -0.0429008 -0.405154 -0.1931 0.188676 -0.112547 
-cal_grad over>
where: 312
<cal_elem start-
-cal_elem over>
where: 318
<diag_zhegvx start-
-diag_zhegvx over>
where: 324
<check_conv start-
-converged or restart or maxiter>
where: 349
---last---
---2th iter---
<cal_grad start-
where: 291
hpsi = 
-2.48493 -3.63109 -5.14894 -3.28017 -7.42142 -9.15277 -4.89889 -8.07967 -1.72579 -6.25195 
-2.16613 2.37566 -0.0434858 -0.352799 1.71012 -0.817353 -3.1609 1.09232 -1.15938 -1.17076 
0 0 0 0 0 0 0 0 0 0 
0 0 0 0 0 0 0 0 0 0 
spsi = 
7.37596 6.77683 4.56542 5.46575 7.46486 5.5047 2.77278 9.49479 6.05032 7.63178 
10.3115 6.25221 4.63927 4.97828 1.59001 0.650945 -0.594974 -3.99734 -5.84328 -9.0631 
0 0 -0.123036 -0.288228 -0.309265 -0.201735 0.223945 -0.284876 -0.0975567 -0.0498682 
0 0 -0.340243 0.107199 -0.189816 -0.0429008 -0.405154 -0.1931 0.188676 -0.112547 
->before basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 540
basis = 
-0.456932 -0.444752 0.193217 0.12309 0.278493 0.343463 0.183834 0.303195 0.0647613 0.234608 
0.565769 -0.509476 0.0035667 0.0289366 -0.140264 0.0670392 0.259257 -0.0895922 0.0950926 0.0960253 
-1.98662 -5.09632 -5.76447 -2.89217 -7.99443 -8.35675 -4.54769 -8.41306 -0.82221 -5.69962 
-3.57203 0.321303 -2.9566 -2.20862 -2.48869 -5.99571 -5.93255 -3.47891 -2.13578 -4.70792 
basis[nbase] = 
-1.98662 -5.09632 -5.76447 -2.89217 -7.99443 -8.35675 -4.54769 -8.41306 -0.82221 -5.69962 
-3.57203 0.321303 -2.9566 -2.20862 -2.48869 -5.99571 -5.93255 -3.47891 -2.13578 -4.70792 
spsi = 
7.37596 6.77683 4.56542 5.46575 7.46486 5.5047 2.77278 9.49479 6.05032 7.63178 
10.3115 6.25221 4.63927 4.97828 1.59001 0.650945 -0.594974 -3.99734 -5.84328 -9.0631 
0 0 -0.123036 -0.288228 -0.309265 -0.201735 0.223945 -0.284876 -0.0975567 -0.0498682 
0 0 -0.340243 0.107199 -0.189816 -0.0429008 -0.405154 -0.1931 0.188676 -0.112547 
vc_ev_vector = 
26.6485 -11.852 
6.89795 12.1922 
->after basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 578
basis = 
-0.456932 -0.444752 0.193217 0.12309 0.278493 0.343463 0.183834 0.303195 0.0647613 0.234608 
0.565769 -0.509476 0.0035667 0.0289366 -0.140264 0.0670392 0.259257 -0.0895922 0.0950926 0.0960253 
12.206 81.0522 33.5615 35.669 149.181 91.3909 42.5206 229.268 169.264 305.022 
173.026 123.295 85.0981 96.1898 68.3892 39.9119 5.93991 13.2794 -31.6432 -62.563 
spsi = 
7.37596 6.77683 4.56542 5.46575 7.46486 5.5047 2.77278 9.49479 6.05032 7.63178 
10.3115 6.25221 4.63927 4.97828 1.59001 0.650945 -0.594974 -3.99734 -5.84328 -9.0631 
0 0 -0.123036 -0.288228 -0.309265 -0.201735 0.223945 -0.284876 -0.0975567 -0.0498682 
0 0 -0.340243 0.107199 -0.189816 -0.0429008 -0.405154 -0.1931 0.188676 -0.112547 
vc_ev_vector = 
26.6485 -11.852 
6.89795 12.1922 
->planSchmidtOrth in cal_grad<
where: 630
basis = 
-0.456932 -0.444752 0.193217 0.12309 0.278493 0.343463 0.183834 0.303195 0.0647613 0.234608 
0.565769 -0.509476 0.0035667 0.0289366 -0.140264 0.0670392 0.259257 -0.0895922 0.0950926 0.0960253 
12.206 81.0522 33.5615 35.669 149.181 91.3909 42.5206 229.268 169.264 305.022 
173.026 123.295 85.0981 96.1898 68.3892 39.9119 5.93991 13.2794 -31.6432 -62.563 
spsi = 
7.37596 6.77683 4.56542 5.46575 7.46486 5.5047 2.77278 9.49479 6.05032 7.63178 
10.3115 6.25221 4.63927 4.97828 1.59001 0.650945 -0.594974 -3.99734 -5.84328 -9.0631 
0 0 -0.123036 -0.288228 -0.309265 -0.201735 0.223945 -0.284876 -0.0975567 -0.0498682 
0 0 -0.340243 0.107199 -0.189816 -0.0429008 -0.405154 -0.1931 0.188676 -0.112547 
->just before SchmidtOrth in cal_grad<
where: 678
basis = 
-0.456932 -0.444752 0.193217 0.12309 0.278493 0.343463 0.183834 0.303195 0.0647613 0.234608 
0.565769 -0.509476 0.0035667 0.0289366 -0.140264 0.0670392 0.259257 -0.0895922 0.0950926 0.0960253 
12.206 81.0522 33.5615 35.669 149.181 91.3909 42.5206 229.268 169.264 305.022 
173.026 123.295 85.0981 96.1898 68.3892 39.9119 5.93991 13.2794 -31.6432 -62.563 
spsi = 
7.37596 6.77683 4.56542 5.46575 7.46486 5.5047 2.77278 9.49479 6.05032 7.63178 
10.3115 6.25221 4.63927 4.97828 1.59001 0.650945 -0.594974 -3.99734 -5.84328 -9.0631 
12.206 81.0522 33.5615 35.669 149.181 91.3909 42.5206 229.268 169.264 305.022 
173.026 123.295 85.0981 96.1898 68.3892 39.9119 5.93991 13.2794 -31.6432 -62.563 
->after SchmidtOrth in cal_elem<
where: 710
basis = 
-0.456932 -0.444752 0.193217 0.12309 0.278493 0.343463 0.183834 0.303195 0.0647613 0.234608 
0.565769 -0.509476 0.0035667 0.0289366 -0.140264 0.0670392 0.259257 -0.0895922 0.0950926 0.0960253 
0.16709 0.194464 0.0797156 0.0224855 0.183638 0.0545991 0.155394 0.332967 0.269891 0.513039 
0.267228 0.207255 0.130555 0.0231536 0.14612 0.286229 -0.026115 0.0679437 -0.0983386 -0.235905 
spsi = 
7.37596 6.77683 4.56542 5.46575 7.46486 5.5047 2.77278 9.49479 6.05032 7.63178 
10.3115 6.25221 4.63927 4.97828 1.59001 0.650945 -0.594974 -3.99734 -5.84328 -9.0631 
0.16709 0.194464 0.0797156 0.0224855 0.183638 0.0545991 0.155394 0.332967 0.269891 0.513039 
0.267228 0.207255 0.130555 0.0231536 0.14612 0.286229 -0.026115 0.0679437 -0.0983386 -0.235905 
-cal_grad over>
where: 312
<cal_elem start-
-cal_elem over>
where: 318
<diag_zhegvx start-
-diag_zhegvx over>
where: 324
<check_conv start-
-converged or restart or maxiter>
where: 349
---last---
---3th iter---
<cal_grad start-
where: 291
hpsi = 
-2.39086 -3.40944 -4.86351 -2.96903 -6.77372 -8.32749 -4.73615 -7.38914 -1.51219 -5.74573 
-2.18152 -1.30227 -2.49348 1.30676 1.69709 2.6858 -4.80905 1.52047 1.80494 0.54715 
0 0 0 0 0 0 0 0 0 0 
0 0 0 0 0 0 0 0 0 0 
spsi = 
6.54724 9.73745 8.47474 12.2586 14.3271 11.7743 12.4888 15.7949 16.3257 7.33677 
0.218758 -4.63982 -8.21211 -1.39074 -5.12017 -13.0382 -7.37862 -10.2009 -4.06702 -1.73468 
0.16709 0.194464 0.0797156 0.0224855 0.183638 0.0545991 0.155394 0.332967 0.269891 0.513039 
0.267228 0.207255 0.130555 0.0231536 0.14612 0.286229 -0.026115 0.0679437 -0.0983386 -0.235905 
->before basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 540
basis = 
-0.25227 -0.245383 0.275284 0.214514 0.359875 0.378732 0.220381 0.393354 0.121469 0.27226 
0.141119 -0.0878971 0.245796 -0.0618286 -0.0899123 -0.168979 0.423189 -0.0647038 -0.120029 -0.0221603 
-2.30927 -3.53229 -4.90245 -2.9662 -6.83492 -8.27431 -4.66108 -7.42789 -1.45622 -5.69595 
-1.97677 -1.01029 -2.07697 1.56103 2.27718 3.39896 -4.40345 2.15327 1.93445 1.03921 
basis[nbase] = 
-2.30927 -3.53229 -4.90245 -2.9662 -6.83492 -8.27431 -4.66108 -7.42789 -1.45622 -5.69595 
-1.97677 -1.01029 -2.07697 1.56103 2.27718 3.39896 -4.40345 2.15327 1.93445 1.03921 
spsi = 
6.54724 9.73745 8.47474 12.2586 14.3271 11.7743 12.4888 15.7949 16.3257 7.33677 
0.218758 -4.63982 -8.21211 -1.39074 -5.12017 -13.0382 -7.37862 -10.2009 -4.06702 -1.73468 
0.16709 0.194464 0.0797156 0.0224855 0.183638 0.0545991 0.155394 0.332967 0.269891 0.513039 
0.267228 0.207255 0.130555 0.0231536 0.14612 0.286229 -0.026115 0.0679437 -0.0983386 -0.235905 
vc_ev_vector = 
32.4974 0.166368 
-1.06291 12.4115 
->after basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 578
basis = 
-0.25227 -0.245383 0.275284 0.214514 0.359875 0.378732 0.220381 0.393354 0.121469 0.27226 
0.141119 -0.0878971 0.245796 -0.0618286 -0.0899123 -0.168979 0.423189 -0.0647038 -0.120029 -0.0221603 
197.821 302.552 262.156 387.411 451.127 375.033 395.893 508.931 529.628 245.151 
-6.2208 -68.9473 -113.009 -28.7299 -76.5001 -170.94 -109.258 -141.244 -65.8961 -28.2891 
spsi = 
6.54724 9.73745 8.47474 12.2586 14.3271 11.7743 12.4888 15.7949 16.3257 7.33677 
0.218758 -4.63982 -8.21211 -1.39074 -5.12017 -13.0382 -7.37862 -10.2009 -4.06702 -1.73468 
0.16709 0.194464 0.0797156 0.0224855 0.183638 0.0545991 0.155394 0.332967 0.269891 0.513039 
0.267228 0.207255 0.130555 0.0231536 0.14612 0.286229 -0.026115 0.0679437 -0.0983386 -0.235905 
vc_ev_vector = 
32.4974 0.166368 
-1.06291 12.4115 
->planSchmidtOrth in cal_grad<
where: 630
basis = 
-0.25227 -0.245383 0.275284 0.214514 0.359875 0.378732 0.220381 0.393354 0.121469 0.27226 
0.141119 -0.0878971 0.245796 -0.0618286 -0.0899123 -0.168979 0.423189 -0.0647038 -0.120029 -0.0221603 
197.821 302.552 262.156 387.411 451.127 375.033 395.893 508.931 529.628 245.151 
-6.2208 -68.9473 -113.009 -28.7299 -76.5001 -170.94 -109.258 -141.244 -65.8961 -28.2891 
spsi = 
6.54724 9.73745 8.47474 12.2586 14.3271 11.7743 12.4888 15.7949 16.3257 7.33677 
0.218758 -4.63982 -8.21211 -1.39074 -5.12017 -13.0382 -7.37862 -10.2009 -4.06702 -1.73468 
0.16709 0.194464 0.0797156 0.0224855 0.183638 0.0545991 0.155394 0.332967 0.269891 0.513039 
0.267228 0.207255 0.130555 0.0231536 0.14612 0.286229 -0.026115 0.0679437 -0.0983386 -0.235905 
->just before SchmidtOrth in cal_grad<
where: 678
basis = 
-0.25227 -0.245383 0.275284 0.214514 0.359875 0.378732 0.220381 0.393354 0.121469 0.27226 
0.141119 -0.0878971 0.245796 -0.0618286 -0.0899123 -0.168979 0.423189 -0.0647038 -0.120029 -0.0221603 
197.821 302.552 262.156 387.411 451.127 375.033 395.893 508.931 529.628 245.151 
-6.2208 -68.9473 -113.009 -28.7299 -76.5001 -170.94 -109.258 -141.244 -65.8961 -28.2891 
spsi = 
6.54724 9.73745 8.47474 12.2586 14.3271 11.7743 12.4888 15.7949 16.3257 7.33677 
0.218758 -4.63982 -8.21211 -1.39074 -5.12017 -13.0382 -7.37862 -10.2009 -4.06702 -1.73468 
197.821 302.552 262.156 387.411 451.127 375.033 395.893 508.931 529.628 245.151 
-6.2208 -68.9473 -113.009 -28.7299 -76.5001 -170.94 -109.258 -141.244 -65.8961 -28.2891 
->after SchmidtOrth in cal_elem<
where: 710
basis = 
-0.25227 -0.245383 0.275284 0.214514 0.359875 0.378732 0.220381 0.393354 0.121469 0.27226 
0.141119 -0.0878971 0.245796 -0.0618286 -0.0899123 -0.168979 0.423189 -0.0647038 -0.120029 -0.0221603 
0.229584 0.308831 0.030712 0.11474 0.255808 0.0675694 0.0860528 0.184886 0.234944 0.0662154 
0.166541 -0.216266 -0.247358 0.281074 0.271589 -0.416606 -0.10431 -0.0794151 0.206102 0.240009 
spsi = 
6.54724 9.73745 8.47474 12.2586 14.3271 11.7743 12.4888 15.7949 16.3257 7.33677 
0.218758 -4.63982 -8.21211 -1.39074 -5.12017 -13.0382 -7.37862 -10.2009 -4.06702 -1.73468 
0.229584 0.308831 0.030712 0.11474 0.255808 0.0675694 0.0860528 0.184886 0.234944 0.0662154 
0.166541 -0.216266 -0.247358 0.281074 0.271589 -0.416606 -0.10431 -0.0794151 0.206102 0.240009 
-cal_grad over>
where: 312
<cal_elem start-
-cal_elem over>
where: 318
<diag_zhegvx start-
-diag_zhegvx over>
where: 324
<check_conv start-
-converged or restart or maxiter>
where: 349
---last---
---4th iter---
<cal_grad start-
where: 291
hpsi = 
-2.36769 -3.30276 -4.7494 -2.87758 -6.56201 -8.09122 -4.67491 -7.168 -1.46704 -5.59868 
2.90197 -1.26566 0.987339 -0.996226 -2.49775 -1.30949 4.62228 -2.00545 -0.402191 0.268445 
0 0 0 0 0 0 0 0 0 0 
0 0 0 0 0 0 0 0 0 0 
spsi = 
4.74093 11.9811 12.847 11.6266 14.443 16.1984 14.1359 14.0142 14.7404 -0.330788 
4.17443 -2.48352 -0.688434 2.52581 3.38032 8.04872 3.14523 5.957 4.64917 7.82066 
0.229584 0.308831 0.030712 0.11474 0.255808 0.0675694 0.0860528 0.184886 0.234944 0.0662154 
0.166541 -0.216266 -0.247358 0.281074 0.271589 -0.416606 -0.10431 -0.0794151 0.206102 0.240009 
->before basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 540
basis = 
-0.145866 -0.0944192 0.271258 0.270323 0.376699 0.423541 0.244522 0.39125 0.147997 0.268174 
-0.512669 0.371732 -0.156349 0.0641889 0.189765 -0.0110922 -0.448555 0.0784161 -0.00203595 -0.0293774 
-2.34471 -3.34136 -4.76499 -2.87874 -6.58104 -8.07654 -4.658 -7.18085 -1.45071 -5.58551 
2.82547 -1.37237 0.833887 -1.0892 -2.70977 -1.57091 4.47123 -2.23705 -0.449591 0.0875534 
basis[nbase] = 
-2.34471 -3.34136 -4.76499 -2.87874 -6.58104 -8.07654 -4.658 -7.18085 -1.45071 -5.58551 
2.82547 -1.37237 0.833887 -1.0892 -2.70977 -1.57091 4.47123 -2.23705 -0.449591 0.0875534 
spsi = 
4.74093 11.9811 12.847 11.6266 14.443 16.1984 14.1359 14.0142 14.7404 -0.330788 
4.17443 -2.48352 -0.688434 2.52581 3.38032 8.04872 3.14523 5.957 4.64917 7.82066 
0.229584 0.308831 0.030712 0.11474 0.255808 0.0675694 0.0860528 0.184886 0.234944 0.0662154 
0.166541 -0.216266 -0.247358 0.281074 0.271589 -0.416606 -0.10431 -0.0794151 0.206102 0.240009 
vc_ev_vector = 
34.3974 0.299255 
0.412332 12.7618 
->after basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 578
basis = 
-0.145866 -0.0944192 0.271258 0.270323 0.376699 0.423541 0.244522 0.39125 0.147997 0.268174 
-0.512669 0.371732 -0.156349 0.0641889 0.189765 -0.0110922 -0.448555 0.0784161 -0.00203595 -0.0293774 
161.536 408.092 436.327 397.333 492.177 550.991 481.748 477.518 507.725 -13.1165 
58.0536 -28.1265 -2.65458 35.9387 46.3846 107.825 50.4388 79.5637 64.9602 99.757 
spsi = 
4.74093 11.9811 12.847 11.6266 14.443 16.1984 14.1359 14.0142 14.7404 -0.330788 
4.17443 -2.48352 -0.688434 2.52581 3.38032 8.04872 3.14523 5.957 4.64917 7.82066 
0.229584 0.308831 0.030712 0.11474 0.255808 0.0675694 0.0860528 0.184886 0.234944 0.0662154 
0.166541 -0.216266 -0.247358 0.281074 0.271589 -0.416606 -0.10431 -0.0794151 0.206102 0.240009 
vc_ev_vector = 
34.3974 0.299255 
0.412332 12.7618 
->planSchmidtOrth in cal_grad<
where: 630
basis = 
-0.145866 -0.0944192 0.271258 0.270323 0.376699 0.423541 0.244522 0.39125 0.147997 0.268174 
-0.512669 0.371732 -0.156349 0.0641889 0.189765 -0.0110922 -0.448555 0.0784161 -0.00203595 -0.0293774 
161.536 408.092 436.327 397.333 492.177 550.991 481.748 477.518 507.725 -13.1165 
58.0536 -28.1265 -2.65458 35.9387 46.3846 107.825 50.4388 79.5637 64.9602 99.757 
spsi = 
4.74093 11.9811 12.847 11.6266 14.443 16.1984 14.1359 14.0142 14.7404 -0.330788 
4.17443 -2.48352 -0.688434 2.52581 3.38032 8.04872 3.14523 5.957 4.64917 7.82066 
0.229584 0.308831 0.030712 0.11474 0.255808 0.0675694 0.0860528 0.184886 0.234944 0.0662154 
0.166541 -0.216266 -0.247358 0.281074 0.271589 -0.416606 -0.10431 -0.0794151 0.206102 0.240009 
->just before SchmidtOrth in cal_grad<
where: 678
basis = 
-0.145866 -0.0944192 0.271258 0.270323 0.376699 0.423541 0.244522 0.39125 0.147997 0.268174 
-0.512669 0.371732 -0.156349 0.0641889 0.189765 -0.0110922 -0.448555 0.0784161 -0.00203595 -0.0293774 
161.536 408.092 436.327 397.333 492.177 550.991 481.748 477.518 507.725 -13.1165 
58.0536 -28.1265 -2.65458 35.9387 46.3846 107.825 50.4388 79.5637 64.9602 99.757 
spsi = 
4.74093 11.9811 12.847 11.6266 14.443 16.1984 14.1359 14.0142 14.7404 -0.330788 
4.17443 -2.48352 -0.688434 2.52581 3.38032 8.04872 3.14523 5.957 4.64917 7.82066 
161.536 408.092 436.327 397.333 492.177 550.991 481.748 477.518 507.725 -13.1165 
58.0536 -28.1265 -2.65458 35.9387 46.3846 107.825 50.4388 79.5637 64.9602 99.757 
->after SchmidtOrth in cal_elem<
where: 710
basis = 
-0.145866 -0.0944192 0.271258 0.270323 0.376699 0.423541 0.244522 0.39125 0.147997 0.268174 
-0.512669 0.371732 -0.156349 0.0641889 0.189765 -0.0110922 -0.448555 0.0784161 -0.00203595 -0.0293774 
0.249347 0.450759 0.120251 0.0560569 0.19138 0.127477 0.0797587 0.0363491 0.186601 -0.297587 
0.194787 0.176027 -0.386437 -0.084508 -0.0349435 0.131591 -0.0805569 0.112914 0.0895146 0.480243 
spsi = 
4.74093 11.9811 12.847 11.6266 14.443 16.1984 14.1359 14.0142 14.7404 -0.330788 
4.17443 -2.48352 -0.688434 2.52581 3.38032 8.04872 3.14523 5.957 4.64917 7.82066 
0.249347 0.450759 0.120251 0.0560569 0.19138 0.127477 0.0797587 0.0363491 0.186601 -0.297587 
0.194787 0.176027 -0.386437 -0.084508 -0.0349435 0.131591 -0.0805569 0.112914 0.0895146 0.480243 
-cal_grad over>
where: 312
<cal_elem start-
-cal_elem over>
where: 318
<diag_zhegvx start-
-diag_zhegvx over>
where: 324
<check_conv start-
-converged or restart or maxiter>
where: 349
---last---
---5th iter---
<cal_grad start-
where: 291
hpsi = 
-2.34786 -3.28111 -4.71332 -2.83738 -6.47973 -7.97779 -4.6464 -7.07845 -1.43583 -5.52748 
0.961587 2.16176 2.43504 -1.02768 -1.06036 -2.94185 3.35175 -1.1134 -1.98648 -1.04148 
0 0 0 0 0 0 0 0 0 0 
0 0 0 0 0 0 0 0 0 0 
spsi = 
3.70705 9.99414 11.9598 8.73185 9.92717 13.4414 11.6234 7.04529 10.2092 2.94369 
-3.07183 -1.56543 -0.763435 2.76763 2.40764 6.43503 1.40171 2.47226 -2.4394 -1.89296 
0.249347 0.450759 0.120251 0.0560569 0.19138 0.127477 0.0797587 0.0363491 0.186601 -0.297587 
0.194787 0.176027 -0.386437 -0.084508 -0.0349435 0.131591 -0.0805569 0.112914 0.0895146 0.480243 
->before basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 540
basis = 
-0.0574178 -0.0338713 0.26978 0.262837 0.416392 0.404332 0.269355 0.38172 0.165587 0.282672 
0.00871064 -0.178295 -0.293636 0.0416746 0.00264798 0.225329 -0.338613 0.0666617 0.15212 0.144182 
-2.33049 -3.29918 -4.71654 -2.84135 -6.49382 -7.97597 -4.62695 -7.08886 -1.43122 -5.52171 
0.917266 2.09983 2.34607 -1.08124 -1.18268 -3.09245 3.26404 -1.24702 -2.01359 -1.14582 
basis[nbase] = 
-2.33049 -3.29918 -4.71654 -2.84135 -6.49382 -7.97597 -4.62695 -7.08886 -1.43122 -5.52171 
0.917266 2.09983 2.34607 -1.08124 -1.18268 -3.09245 3.26404 -1.24702 -2.01359 -1.14582 
spsi = 
3.70705 9.99414 11.9598 8.73185 9.92717 13.4414 11.6234 7.04529 10.2092 2.94369 
-3.07183 -1.56543 -0.763435 2.76763 2.40764 6.43503 1.40171 2.47226 -2.4394 -1.89296 
0.249347 0.450759 0.120251 0.0560569 0.19138 0.127477 0.0797587 0.0363491 0.186601 -0.297587 
0.194787 0.176027 -0.386437 -0.084508 -0.0349435 0.131591 -0.0805569 0.112914 0.0895146 0.480243 
vc_ev_vector = 
35.218 -0.0707699 
0.243785 12.9144 
->after basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 578
basis = 
-0.0574178 -0.0338713 0.26978 0.262837 0.416392 0.404332 0.269355 0.38172 0.165587 0.282672 
0.00871064 -0.178295 -0.293636 0.0416746 0.00264798 0.225329 -0.338613 0.0666617 0.15212 0.144182 
129.014 349.391 416.252 305.984 345.267 465.62 405.42 242.123 360.017 100.453 
-37.8499 -15.6804 -4.59765 36.7899 32.3307 83.2891 24.1999 32.3984 -31.0283 -24.8746 
spsi = 
3.70705 9.99414 11.9598 8.73185 9.92717 13.4414 11.6234 7.04529 10.2092 2.94369 
-3.07183 -1.56543 -0.763435 2.76763 2.40764 6.43503 1.40171 2.47226 -2.4394 -1.89296 
0.249347 0.450759 0.120251 0.0560569 0.19138 0.127477 0.0797587 0.0363491 0.186601 -0.297587 
0.194787 0.176027 -0.386437 -0.084508 -0.0349435 0.131591 -0.0805569 0.112914 0.0895146 0.480243 
vc_ev_vector = 
35.218 -0.0707699 
0.243785 12.9144 
->planSchmidtOrth in cal_grad<
where: 630
basis = 
-0.0574178 -0.0338713 0.26978 0.262837 0.416392 0.404332 0.269355 0.38172 0.165587 0.282672 
0.00871064 -0.178295 -0.293636 0.0416746 0.00264798 0.225329 -0.338613 0.0666617 0.15212 0.144182 
129.014 349.391 416.252 305.984 345.267 465.62 405.42 242.123 360.017 100.453 
-37.8499 -15.6804 -4.59765 36.7899 32.3307 83.2891 24.1999 32.3984 -31.0283 -24.8746 
spsi = 
3.70705 9.99414 11.9598 8.73185 9.92717 13.4414 11.6234 7.04529 10.2092 2.94369 
-3.07183 -1.56543 -0.763435 2.76763 2.40764 6.43503 1.40171 2.47226 -2.4394 -1.89296 
0.249347 0.450759 0.120251 0.0560569 0.19138 0.127477 0.0797587 0.0363491 0.186601 -0.297587 
0.194787 0.176027 -0.386437 -0.084508 -0.0349435 0.131591 -0.0805569 0.112914 0.0895146 0.480243 
->just before SchmidtOrth in cal_grad<
where: 678
basis = 
-0.0574178 -0.0338713 0.26978 0.262837 0.416392 0.404332 0.269355 0.38172 0.165587 0.282672 
0.00871064 -0.178295 -0.293636 0.0416746 0.00264798 0.225329 -0.338613 0.0666617 0.15212 0.144182 
129.014 349.391 416.252 305.984 345.267 465.62 405.42 242.123 360.017 100.453 
-37.8499 -15.6804 -4.59765 36.7899 32.3307 83.2891 24.1999 32.3984 -31.0283 -24.8746 
spsi = 
3.70705 9.99414 11.9598 8.73185 9.92717 13.4414 11.6234 7.04529 10.2092 2.94369 
-3.07183 -1.56543 -0.763435 2.76763 2.40764 6.43503 1.40171 2.47226 -2.4394 -1.89296 
129.014 349.391 416.252 305.984 345.267 465.62 405.42 242.123 360.017 100.453 
-37.8499 -15.6804 -4.59765 36.7899 32.3307 83.2891 24.1999 32.3984 -31.0283 -24.8746 
->after SchmidtOrth in cal_elem<
where: 710
basis = 
-0.0574178 -0.0338713 0.26978 0.262837 0.416392 0.404332 0.269355 0.38172 0.165587 0.282672 
0.00871064 -0.178295 -0.293636 0.0416746 0.00264798 0.225329 -0.338613 0.0666617 0.15212 0.144182 
0.1746 0.595052 0.146278 0.0808396 0.0263993 0.180398 0.0391712 -0.166762 0.226121 -0.188781 
-0.299475 0.0840814 -0.0909255 0.127076 -0.0715274 0.273112 0.0793173 0.0634555 -0.110542 -0.354026 
spsi = 
3.70705 9.99414 11.9598 8.73185 9.92717 13.4414 11.6234 7.04529 10.2092 2.94369 
-3.07183 -1.56543 -0.763435 2.76763 2.40764 6.43503 1.40171 2.47226 -2.4394 -1.89296 
0.1746 0.595052 0.146278 0.0808396 0.0263993 0.180398 0.0391712 -0.166762 0.226121 -0.188781 
-0.299475 0.0840814 -0.0909255 0.127076 -0.0715274 0.273112 0.0793173 0.0634555 -0.110542 -0.354026 
-cal_grad over>
where: 312
<cal_elem start-
-cal_elem over>
where: 318
<diag_zhegvx start-
-diag_zhegvx over>
where: 324
<check_conv start-
-converged or restart or maxiter>
where: 349
---last---
---6th iter---
<cal_grad start-
where: 291
hpsi = 
-2.34834 -3.27664 -4.70931 -2.83084 -6.46602 -7.96129 -4.6473 -7.06428 -1.43127 -5.51825 
-2.51307 -0.342656 -1.97677 1.35153 2.33891 2.64012 -4.95018 2.04988 1.45156 0.469843 
0 0 0 0 0 0 0 0 0 0 
0 0 0 0 0 0 0 0 0 0 
spsi = 
2.44196 8.02146 9.18854 9.53579 10.4769 13.4126 9.07822 6.02164 10.0187 -1.26554 
0.839284 0.325071 0.894855 -2.91192 -4.40313 -6.56674 -4.58558 -5.17805 -2.12353 -4.31167 
0.1746 0.595052 0.146278 0.0808396 0.0263993 0.180398 0.0391712 -0.166762 0.226121 -0.188781 
-0.299475 0.0840814 -0.0909255 0.127076 -0.0715274 0.273112 0.0793173 0.0634555 -0.110542 -0.354026 
->before basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 540
basis = 
-0.0362499 -0.00715758 0.276953 0.265527 0.420064 0.401879 0.270283 0.368802 0.181263 0.283 
0.359257 -0.109686 0.310164 -0.0529906 -0.127866 -0.122124 0.504275 -0.117597 -0.0719144 -0.123901 
-2.34371 -3.27928 -4.70838 -2.83251 -6.47 -7.96297 -4.64057 -7.06748 -1.43163 -5.51769 
-2.50278 -0.328302 -1.95614 1.36393 2.36724 2.675 -4.92982 2.08083 1.45783 0.494016 
basis[nbase] = 
-2.34371 -3.27928 -4.70838 -2.83251 -6.47 -7.96297 -4.64057 -7.06748 -1.43163 -5.51769 
-2.50278 -0.328302 -1.95614 1.36393 2.36724 2.675 -4.92982 2.08083 1.45783 0.494016 
spsi = 
2.44196 8.02146 9.18854 9.53579 10.4769 13.4126 9.07822 6.02164 10.0187 -1.26554 
0.839284 0.325071 0.894855 -2.91192 -4.40313 -6.56674 -4.58558 -5.17805 -2.12353 -4.31167 
0.1746 0.595052 0.146278 0.0808396 0.0263993 0.180398 0.0391712 -0.166762 0.226121 -0.188781 
-0.299475 0.0840814 -0.0909255 0.127076 -0.0715274 0.273112 0.0793173 0.0634555 -0.110542 -0.354026 
vc_ev_vector = 
35.3268 -0.0433083 
-0.0567623 12.9574 
->after basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 578
basis = 
-0.0362499 -0.00715758 0.276953 0.265527 0.420064 0.401879 0.270283 0.368802 0.181263 0.283 
0.359257 -0.109686 0.310164 -0.0529906 -0.127866 -0.122124 0.504275 -0.117597 -0.0719144 -0.123901 
83.9212 280.239 319.848 334.406 364.189 466.097 316.41 206 352.905 -49.7436 
8.23358 3.42848 9.11732 -36.9084 -55.2808 -83.1744 -64.8625 -65.3553 -26.6264 -55.3024 
spsi = 
2.44196 8.02146 9.18854 9.53579 10.4769 13.4126 9.07822 6.02164 10.0187 -1.26554 
0.839284 0.325071 0.894855 -2.91192 -4.40313 -6.56674 -4.58558 -5.17805 -2.12353 -4.31167 
0.1746 0.595052 0.146278 0.0808396 0.0263993 0.180398 0.0391712 -0.166762 0.226121 -0.188781 
-0.299475 0.0840814 -0.0909255 0.127076 -0.0715274 0.273112 0.0793173 0.0634555 -0.110542 -0.354026 
vc_ev_vector = 
35.3268 -0.0433083 
-0.0567623 12.9574 
->planSchmidtOrth in cal_grad<
where: 630
basis = 
-0.0362499 -0.00715758 0.276953 0.265527 0.420064 0.401879 0.270283 0.368802 0.181263 0.283 
0.359257 -0.109686 0.310164 -0.0529906 -0.127866 -0.122124 0.504275 -0.117597 -0.0719144 -0.123901 
83.9212 280.239 319.848 334.406 364.189 466.097 316.41 206 352.905 -49.7436 
8.23358 3.42848 9.11732 -36.9084 -55.2808 -83.1744 -64.8625 -65.3553 -26.6264 -55.3024 
spsi = 
2.44196 8.02146 9.18854 9.53579 10.4769 13.4126 9.07822 6.02164 10.0187 -1.26554 
0.839284 0.325071 0.894855 -2.91192 -4.40313 -6.56674 -4.58558 -5.17805 -2.12353 -4.31167 
0.1746 0.595052 0.146278 0.0808396 0.0263993 0.180398 0.0391712 -0.166762 0.226121 -0.188781 
-0.299475 0.0840814 -0.0909255 0.127076 -0.0715274 0.273112 0.0793173 0.0634555 -0.110542 -0.354026 
->just before SchmidtOrth in cal_grad<
where: 678
basis = 
-0.0362499 -0.00715758 0.276953 0.265527 0.420064 0.401879 0.270283 0.368802 0.181263 0.283 
0.359257 -0.109686 0.310164 -0.0529906 -0.127866 -0.122124 0.504275 -0.117597 -0.0719144 -0.123901 
83.9212 280.239 319.848 334.406 364.189 466.097 316.41 206 352.905 -49.7436 
8.23358 3.42848 9.11732 -36.9084 -55.2808 -83.1744 -64.8625 -65.3553 -26.6264 -55.3024 
spsi = 
2.44196 8.02146 9.18854 9.53579 10.4769 13.4126 9.07822 6.02164 10.0187 -1.26554 
0.839284 0.325071 0.894855 -2.91192 -4.40313 -6.56674 -4.58558 -5.17805 -2.12353 -4.31167 
83.9212 280.239 319.848 334.406 364.189 466.097 316.41 206 352.905 -49.7436 
8.23358 3.42848 9.11732 -36.9084 -55.2808 -83.1744 -64.8625 -65.3553 -26.6264 -55.3024 
->after SchmidtOrth in cal_elem<
where: 710
basis = 
-0.0362499 -0.00715758 0.276953 0.265527 0.420064 0.401879 0.270283 0.368802 0.181263 0.283 
0.359257 -0.109686 0.310164 -0.0529906 -0.127866 -0.122124 0.504275 -0.117597 -0.0719144 -0.123901 
0.145518 0.541749 0.0360476 0.190322 0.0395175 0.252075 -0.0155455 -0.212492 0.340397 -0.514308 
0.0764637 -0.161964 0.205213 -0.00290865 0.0944153 -0.0732429 -0.230194 -0.0549668 -0.0894676 0.0621409 
spsi = 
2.44196 8.02146 9.18854 9.53579 10.4769 13.4126 9.07822 6.02164 10.0187 -1.26554 
0.839284 0.325071 0.894855 -2.91192 -4.40313 -6.56674 -4.58558 -5.17805 -2.12353 -4.31167 
0.145518 0.541749 0.0360476 0.190322 0.0395175 0.252075 -0.0155455 -0.212492 0.340397 -0.514308 
0.0764637 -0.161964 0.205213 -0.00290865 0.0944153 -0.0732429 -0.230194 -0.0549668 -0.0894676 0.0621409 
-cal_grad over>
where: 312
<cal_elem start-
-cal_elem over>
where: 318
<diag_zhegvx start-
-diag_zhegvx over>
where: 324
<check_conv start-
-converged or restart or maxiter>
where: 349
---last---
---7th iter---
<cal_grad start-
where: 291
hpsi = 
-2.34933 -3.27594 -4.70928 -2.82911 -6.46257 -7.95718 -4.64928 -7.06086 -1.42987 -5.51632 
-2.47853 -0.378951 -1.98297 1.35213 2.32712 2.66797 -4.916 2.04638 1.46959 0.494403 
0 0 0 0 0 0 0 0 0 0 
0 0 0 0 0 0 0 0 0 0 
spsi = 
0.0476196 4.33049 6.66257 5.5017 5.7006 7.34792 6.12461 1.01908 4.65372 -0.852485 
-1.28646 -0.232686 0.765 0.171675 -2.20081 -7.67956 -2.31274 -3.16845 0.821176 -4.15584 
0.145518 0.541749 0.0360476 0.190322 0.0395175 0.252075 -0.0155455 -0.212492 0.340397 -0.514308 
0.0764637 -0.161964 0.205213 -0.00290865 0.0944153 -0.0732429 -0.230194 -0.0549668 -0.0894676 0.0621409 
->before basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 540
basis = 
-0.0352759 -0.00348053 0.269919 0.265785 0.422333 0.398995 0.275275 0.369383 0.184675 0.286975 
0.348431 -0.113871 0.292374 -0.0507019 -0.132131 -0.143506 0.521055 -0.116631 -0.077275 -0.103634 
-2.35099 -3.27623 -4.71063 -2.8282 -6.46101 -7.95537 -4.65259 -7.05948 -1.42886 -5.51597 
-2.47425 -0.372982 -1.97438 1.35728 2.3389 2.68247 -4.90753 2.05924 1.4722 0.504455 
basis[nbase] = 
-2.35099 -3.27623 -4.71063 -2.8282 -6.46101 -7.95537 -4.65259 -7.05948 -1.42886 -5.51597 
-2.47425 -0.372982 -1.97438 1.35728 2.3389 2.68247 -4.90753 2.05924 1.4722 0.504455 
spsi = 
0.0476196 4.33049 6.66257 5.5017 5.7006 7.34792 6.12461 1.01908 4.65372 -0.852485 
-1.28646 -0.232686 0.765 0.171675 -2.20081 -7.67956 -2.31274 -3.16845 0.821176 -4.15584 
0.145518 0.541749 0.0360476 0.190322 0.0395175 0.252075 -0.0155455 -0.212492 0.340397 -0.514308 
0.0764637 -0.161964 0.205213 -0.00290865 0.0944153 -0.0732429 -0.230194 -0.0549668 -0.0894676 0.0621409 
vc_ev_vector = 
35.3473 0.0238104 
-0.0237629 13.0408 
->after basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 578
basis = 
-0.0352759 -0.00348053 0.269919 0.265785 0.422333 0.398995 0.275275 0.369383 0.184675 0.286975 
0.348431 -0.113871 0.292374 -0.0507019 -0.132131 -0.143506 0.521055 -0.116631 -0.077275 -0.103634 
-0.698107 149.791 230.812 191.648 194.99 251.592 211.783 28.8884 163.09 -35.7451 
-19.2518 -3.51029 7.84347 3.46532 -26.4968 -97.6395 -35.213 -39.2839 12.0704 -53.6706 
spsi = 
0.0476196 4.33049 6.66257 5.5017 5.7006 7.34792 6.12461 1.01908 4.65372 -0.852485 
-1.28646 -0.232686 0.765 0.171675 -2.20081 -7.67956 -2.31274 -3.16845 0.821176 -4.15584 
0.145518 0.541749 0.0360476 0.190322 0.0395175 0.252075 -0.0155455 -0.212492 0.340397 -0.514308 
0.0764637 -0.161964 0.205213 -0.00290865 0.0944153 -0.0732429 -0.230194 -0.0549668 -0.0894676 0.0621409 
vc_ev_vector = 
35.3473 0.0238104 
-0.0237629 13.0408 
->planSchmidtOrth in cal_grad<
where: 630
basis = 
-0.0352759 -0.00348053 0.269919 0.265785 0.422333 0.398995 0.275275 0.369383 0.184675 0.286975 
0.348431 -0.113871 0.292374 -0.0507019 -0.132131 -0.143506 0.521055 -0.116631 -0.077275 -0.103634 
-0.698107 149.791 230.812 191.648 194.99 251.592 211.783 28.8884 163.09 -35.7451 
-19.2518 -3.51029 7.84347 3.46532 -26.4968 -97.6395 -35.213 -39.2839 12.0704 -53.6706 
spsi = 
0.0476196 4.33049 6.66257 5.5017 5.7006 7.34792 6.12461 1.01908 4.65372 -0.852485 
-1.28646 -0.232686 0.765 0.171675 -2.20081 -7.67956 -2.31274 -3.16845 0.821176 -4.15584 
0.145518 0.541749 0.0360476 0.190322 0.0395175 0.252075 -0.0155455 -0.212492 0.340397 -0.514308 
0.0764637 -0.161964 0.205213 -0.00290865 0.0944153 -0.0732429 -0.230194 -0.0549668 -0.0894676 0.0621409 
->just before SchmidtOrth in cal_grad<
where: 678
basis = 
-0.0352759 -0.00348053 0.269919 0.265785 0.422333 0.398995 0.275275 0.369383 0.184675 0.286975 
0.348431 -0.113871 0.292374 -0.0507019 -0.132131 -0.143506 0.521055 -0.116631 -0.077275 -0.103634 
-0.698107 149.791 230.812 191.648 194.99 251.592 211.783 28.8884 163.09 -35.7451 
-19.2518 -3.51029 7.84347 3.46532 -26.4968 -97.6395 -35.213 -39.2839 12.0704 -53.6706 
spsi = 
0.0476196 4.33049 6.66257 5.5017 5.7006 7.34792 6.12461 1.01908 4.65372 -0.852485 
-1.28646 -0.232686 0.765 0.171675 -2.20081 -7.67956 -2.31274 -3.16845 0.821176 -4.15584 
-0.698107 149.791 230.812 191.648 194.99 251.592 211.783 28.8884 163.09 -35.7451 
-19.2518 -3.51029 7.84347 3.46532 -26.4968 -97.6395 -35.213 -39.2839 12.0704 -53.6706 
->after SchmidtOrth in cal_elem<
where: 710
basis = 
-0.0352759 -0.00348053 0.269919 0.265785 0.422333 0.398995 0.275275 0.369383 0.184675 0.286975 
0.348431 -0.113871 0.292374 -0.0507019 -0.132131 -0.143506 0.521055 -0.116631 -0.077275 -0.103634 
-0.0405533 0.414852 0.201708 0.180665 -0.100212 0.140445 0.129847 -0.331812 0.330929 -0.46254 
-0.0133318 -0.248253 0.160251 0.174661 0.254112 -0.313566 -0.128973 0.00801425 0.0232874 0.00554405 
spsi = 
0.0476196 4.33049 6.66257 5.5017 5.7006 7.34792 6.12461 1.01908 4.65372 -0.852485 
-1.28646 -0.232686 0.765 0.171675 -2.20081 -7.67956 -2.31274 -3.16845 0.821176 -4.15584 
-0.0405533 0.414852 0.201708 0.180665 -0.100212 0.140445 0.129847 -0.331812 0.330929 -0.46254 
-0.0133318 -0.248253 0.160251 0.174661 0.254112 -0.313566 -0.128973 0.00801425 0.0232874 0.00554405 
-cal_grad over>
where: 312
<cal_elem start-
-cal_elem over>
where: 318
<diag_zhegvx start-
-diag_zhegvx over>
where: 324
<check_conv start-
-converged or restart or maxiter>
where: 349
---last---
---8th iter---
<cal_grad start-
where: 291
hpsi = 
-2.34747 -3.27312 -4.70485 -2.82066 -6.44588 -7.93386 -4.64822 -7.04298 -1.42257 -5.50266 
-1.34321 -1.77365 -2.37981 1.15593 1.47672 3.05848 -3.83035 1.45303 1.93839 0.995876 
0 0 0 0 0 0 0 0 0 0 
0 0 0 0 0 0 0 0 0 0 
spsi = 
-0.750118 1.83042 4.06527 1.217 -0.496483 2.56299 0.431787 -3.24206 -0.617594 -2.51718 
-0.901974 5.25893 6.21712 1.92646 1.34818 -0.538204 1.56002 1.16512 5.12672 0.521753 
-0.0405533 0.414852 0.201708 0.180665 -0.100212 0.140445 0.129847 -0.331812 0.330929 -0.46254 
-0.0133318 -0.248253 0.160251 0.174661 0.254112 -0.313566 -0.128973 0.00801425 0.0232874 0.00554405 
->before basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 540
basis = 
-0.023486 0.0094216 0.249486 0.254861 0.418356 0.394906 0.281294 0.369667 0.188182 0.311438 
0.0921576 0.11253 0.281587 -0.0535026 -0.0672151 -0.22739 0.420593 -0.0910809 -0.142737 -0.112231 
-2.34712 -3.27912 -4.70964 -2.81931 -6.44547 -7.92817 -4.65204 -7.04204 -1.41844 -5.50001 
-1.32919 -1.7541 -2.35171 1.17277 1.51522 3.10587 -3.80259 1.4951 1.94689 1.02874 
basis[nbase] = 
-2.34712 -3.27912 -4.70964 -2.81931 -6.44547 -7.92817 -4.65204 -7.04204 -1.41844 -5.50001 
-1.32919 -1.7541 -2.35171 1.17277 1.51522 3.10587 -3.80259 1.4951 1.94689 1.02874 
spsi = 
-0.750118 1.83042 4.06527 1.217 -0.496483 2.56299 0.431787 -3.24206 -0.617594 -2.51718 
-0.901974 5.25893 6.21712 1.92646 1.34818 -0.538204 1.56002 1.16512 5.12672 0.521753 
-0.0405533 0.414852 0.201708 0.180665 -0.100212 0.140445 0.129847 -0.331812 0.330929 -0.46254 
-0.0133318 -0.248253 0.160251 0.174661 0.254112 -0.313566 -0.128973 0.00801425 0.0232874 0.00554405 
vc_ev_vector = 
35.4955 0.0680197 
-0.0783649 13.12 
->after basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 578
basis = 
-0.023486 0.0094216 0.249486 0.254861 0.418356 0.394906 0.281294 0.369667 0.188182 0.311438 
0.0921576 0.11253 0.281587 -0.0535026 -0.0672151 -0.22739 0.420593 -0.0910809 -0.142737 -0.112231 
-28.9246 62.2352 140.08 40.6833 -23.577 83.3666 10.9933 -121.857 -22.6669 -94.4525 
-13.1043 67.0995 78.8981 26.3525 19.2421 -4.1562 16.631 17.0356 69.2577 8.07139 
spsi = 
-0.750118 1.83042 4.06527 1.217 -0.496483 2.56299 0.431787 -3.24206 -0.617594 -2.51718 
-0.901974 5.25893 6.21712 1.92646 1.34818 -0.538204 1.56002 1.16512 5.12672 0.521753 
-0.0405533 0.414852 0.201708 0.180665 -0.100212 0.140445 0.129847 -0.331812 0.330929 -0.46254 
-0.0133318 -0.248253 0.160251 0.174661 0.254112 -0.313566 -0.128973 0.00801425 0.0232874 0.00554405 
vc_ev_vector = 
35.4955 0.0680197 
-0.0783649 13.12 
->planSchmidtOrth in cal_grad<
where: 630
basis = 
-0.023486 0.0094216 0.249486 0.254861 0.418356 0.394906 0.281294 0.369667 0.188182 0.311438 
0.0921576 0.11253 0.281587 -0.0535026 -0.0672151 -0.22739 0.420593 -0.0910809 -0.142737 -0.112231 
-28.9246 62.2352 140.08 40.6833 -23.577 83.3666 10.9933 -121.857 -22.6669 -94.4525 
-13.1043 67.0995 78.8981 26.3525 19.2421 -4.1562 16.631 17.0356 69.2577 8.07139 
spsi = 
-0.750118 1.83042 4.06527 1.217 -0.496483 2.56299 0.431787 -3.24206 -0.617594 -2.51718 
-0.901974 5.25893 6.21712 1.92646 1.34818 -0.538204 1.56002 1.16512 5.12672 0.521753 
-0.0405533 0.414852 0.201708 0.180665 -0.100212 0.140445 0.129847 -0.331812 0.330929 -0.46254 
-0.0133318 -0.248253 0.160251 0.174661 0.254112 -0.313566 -0.128973 0.00801425 0.0232874 0.00554405 
->just before SchmidtOrth in cal_grad<
where: 678
basis = 
-0.023486 0.0094216 0.249486 0.254861 0.418356 0.394906 0.281294 0.369667 0.188182 0.311438 
0.0921576 0.11253 0.281587 -0.0535026 -0.0672151 -0.22739 0.420593 -0.0910809 -0.142737 -0.112231 
-28.9246 62.2352 140.08 40.6833 -23.577 83.3666 10.9933 -121.857 -22.6669 -94.4525 
-13.1043 67.0995 78.8981 26.3525 19.2421 -4.1562 16.631 17.0356 69.2577 8.07139 
spsi = 
-0.750118 1.83042 4.06527 1.217 -0.496483 2.56299 0.431787 -3.24206 -0.617594 -2.51718 
-0.901974 5.25893 6.21712 1.92646 1.34818 -0.538204 1.56002 1.16512 5.12672 0.521753 
-28.9246 62.2352 140.08 40.6833 -23.577 83.3666 10.9933 -121.857 -22.6669 -94.4525 
-13.1043 67.0995 78.8981 26.3525 19.2421 -4.1562 16.631 17.0356 69.2577 8.07139 
->after SchmidtOrth in cal_elem<
where: 710
basis = 
-0.023486 0.0094216 0.249486 0.254861 0.418356 0.394906 0.281294 0.369667 0.188182 0.311438 
0.0921576 0.11253 0.281587 -0.0535026 -0.0672151 -0.22739 0.420593 -0.0910809 -0.142737 -0.112231 
-0.0916944 0.141272 0.310073 0.155032 -0.242493 0.149396 -0.0145185 -0.30422 0.233636 -0.309436 
0.196362 0.240214 0.302933 -0.0615564 0.121567 -0.121357 -0.0921658 -0.121762 0.0150669 0.104686 
spsi = 
-0.750118 1.83042 4.06527 1.217 -0.496483 2.56299 0.431787 -3.24206 -0.617594 -2.51718 
-0.901974 5.25893 6.21712 1.92646 1.34818 -0.538204 1.56002 1.16512 5.12672 0.521753 
-0.0916944 0.141272 0.310073 0.155032 -0.242493 0.149396 -0.0145185 -0.30422 0.233636 -0.309436 
0.196362 0.240214 0.302933 -0.0615564 0.121567 -0.121357 -0.0921658 -0.121762 0.0150669 0.104686 
-cal_grad over>
where: 312
<cal_elem start-
-cal_elem over>
where: 318
<diag_zhegvx start-
-diag_zhegvx over>
where: 324
<check_conv start-
-converged or restart or maxiter>
where: 349
---last---
---9th iter---
<cal_grad start-
where: 291
hpsi = 
-2.34174 -3.2672 -4.69475 -2.80903 -6.42208 -7.9008 -4.64029 -7.01706 -1.41335 -5.48198 
-0.869932 -2.11443 -2.34725 1.02583 1.13109 3.03305 -3.21523 1.19638 1.97786 1.12438 
0 0 0 0 0 0 0 0 0 0 
0 0 0 0 0 0 0 0 0 0 
spsi = 
-0.401022 0.381384 1.93789 -0.848132 -1.90827 -3.04388 -4.4566 -5.09818 -4.54793 2.07297 
3.01848 6.2025 7.01422 3.71992 5.62691 5.24941 3.36794 1.98069 9.59724 2.0393 
-0.0916944 0.141272 0.310073 0.155032 -0.242493 0.149396 -0.0145185 -0.30422 0.233636 -0.309436 
0.196362 0.240214 0.302933 -0.0615564 0.121567 -0.121357 -0.0921658 -0.121762 0.0150669 0.104686 
->before basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 540
basis = 
0.0084417 0.0378311 0.252139 0.243254 0.433354 0.377549 0.277936 0.348797 0.195704 0.337853 
0.0148536 0.188223 0.265852 -0.0603369 -0.029511 -0.24814 0.352765 -0.0810811 -0.159792 -0.0988806 
-2.34262 -3.27273 -4.69997 -2.8071 -6.42044 -7.89422 -4.64611 -7.01509 -1.40889 -5.47926 
-0.855578 -2.09441 -2.31847 1.04305 1.17045 3.08148 -3.18679 1.23939 1.98652 1.15798 
basis[nbase] = 
-2.34262 -3.27273 -4.69997 -2.8071 -6.42044 -7.89422 -4.64611 -7.01509 -1.40889 -5.47926 
-0.855578 -2.09441 -2.31847 1.04305 1.17045 3.08148 -3.18679 1.23939 1.98652 1.15798 
spsi = 
-0.401022 0.381384 1.93789 -0.848132 -1.90827 -3.04388 -4.4566 -5.09818 -4.54793 2.07297 
3.01848 6.2025 7.01422 3.71992 5.62691 5.24941 3.36794 1.98069 9.59724 2.0393 
-0.0916944 0.141272 0.310073 0.155032 -0.242493 0.149396 -0.0145185 -0.30422 0.233636 -0.309436 
0.196362 0.240214 0.302933 -0.0615564 0.121567 -0.121357 -0.0921658 -0.121762 0.0150669 0.104686 
vc_ev_vector = 
35.7325 0.0806061 
-0.0806031 13.1502 
->after basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 578
basis = 
0.0084417 0.0378311 0.252139 0.243254 0.433354 0.377549 0.277936 0.348797 0.195704 0.337853 
0.0148536 0.188223 0.265852 -0.0603369 -0.029511 -0.24814 0.352765 -0.0810811 -0.159792 -0.0988806 
-16.4069 10.8555 65.0689 -32.7556 -74.0392 -116.228 -163.581 -189.016 -163.041 68.8786 
38.8704 79.4392 89.764 50.0293 75.3195 72.3579 41.4616 27.6969 128.559 27.8082 
spsi = 
-0.401022 0.381384 1.93789 -0.848132 -1.90827 -3.04388 -4.4566 -5.09818 -4.54793 2.07297 
3.01848 6.2025 7.01422 3.71992 5.62691 5.24941 3.36794 1.98069 9.59724 2.0393 
-0.0916944 0.141272 0.310073 0.155032 -0.242493 0.149396 -0.0145185 -0.30422 0.233636 -0.309436 
0.196362 0.240214 0.302933 -0.0615564 0.121567 -0.121357 -0.0921658 -0.121762 0.0150669 0.104686 
vc_ev_vector = 
35.7325 0.0806061 
-0.0806031 13.1502 
->planSchmidtOrth in cal_grad<
where: 630
basis = 
0.0084417 0.0378311 0.252139 0.243254 0.433354 0.377549 0.277936 0.348797 0.195704 0.337853 
0.0148536 0.188223 0.265852 -0.0603369 -0.029511 -0.24814 0.352765 -0.0810811 -0.159792 -0.0988806 
-16.4069 10.8555 65.0689 -32.7556 -74.0392 -116.228 -163.581 -189.016 -163.041 68.8786 
38.8704 79.4392 89.764 50.0293 75.3195 72.3579 41.4616 27.6969 128.559 27.8082 
spsi = 
-0.401022 0.381384 1.93789 -0.848132 -1.90827 -3.04388 -4.4566 -5.09818 -4.54793 2.07297 
3.01848 6.2025 7.01422 3.71992 5.62691 5.24941 3.36794 1.98069 9.59724 2.0393 
-0.0916944 0.141272 0.310073 0.155032 -0.242493 0.149396 -0.0145185 -0.30422 0.233636 -0.309436 
0.196362 0.240214 0.302933 -0.0615564 0.121567 -0.121357 -0.0921658 -0.121762 0.0150669 0.104686 
->just before SchmidtOrth in cal_grad<
where: 678
basis = 
0.0084417 0.0378311 0.252139 0.243254 0.433354 0.377549 0.277936 0.348797 0.195704 0.337853 
0.0148536 0.188223 0.265852 -0.0603369 -0.029511 -0.24814 0.352765 -0.0810811 -0.159792 -0.0988806 
-16.4069 10.8555 65.0689 -32.7556 -74.0392 -116.228 -163.581 -189.016 -163.041 68.8786 
38.8704 79.4392 89.764 50.0293 75.3195 72.3579 41.4616 27.6969 128.559 27.8082 
spsi = 
-0.401022 0.381384 1.93789 -0.848132 -1.90827 -3.04388 -4.4566 -5.09818 -4.54793 2.07297 
3.01848 6.2025 7.01422 3.71992 5.62691 5.24941 3.36794 1.98069 9.59724 2.0393 
-16.4069 10.8555 65.0689 -32.7556 -74.0392 -116.228 -163.581 -189.016 -163.041 68.8786 
38.8704 79.4392 89.764 50.0293 75.3195 72.3579 41.4616 27.6969 128.559 27.8082 
->after SchmidtOrth in cal_elem<
where: 710
basis = 
0.0084417 0.0378311 0.252139 0.243254 0.433354 0.377549 0.277936 0.348797 0.195704 0.337853 
0.0148536 0.188223 0.265852 -0.0603369 -0.029511 -0.24814 0.352765 -0.0810811 -0.159792 -0.0988806 
-0.0195575 -0.017518 0.318305 0.100928 -0.0961506 -0.131443 -0.16422 -0.221885 -0.0813393 0.25105 
0.384605 0.380978 -0.0325492 -0.0834176 0.172856 0.102337 -0.0118428 -0.179486 0.386344 -0.185178 
spsi = 
-0.401022 0.381384 1.93789 -0.848132 -1.90827 -3.04388 -4.4566 -5.09818 -4.54793 2.07297 
3.01848 6.2025 7.01422 3.71992 5.62691 5.24941 3.36794 1.98069 9.59724 2.0393 
-0.0195575 -0.017518 0.318305 0.100928 -0.0961506 -0.131443 -0.16422 -0.221885 -0.0813393 0.25105 
0.384605 0.380978 -0.0325492 -0.0834176 0.172856 0.102337 -0.0118428 -0.179486 0.386344 -0.185178 
-cal_grad over>
where: 312
<cal_elem start-
-cal_elem over>
where: 318
<diag_zhegvx start-
-diag_zhegvx over>
where: 324
<check_conv start-
-converged or restart or maxiter>
where: 349
---last---
---10th iter---
<cal_grad start-
where: 291
hpsi = 
-2.33477 -3.26681 -4.68886 -2.80126 -6.40725 -7.87602 -4.63218 -7.00007 -1.40545 -5.46588 
0.567795 -2.7553 -1.93454 0.455356 -0.0734151 2.39334 -1.04453 0.220824 1.74704 1.24368 
0 0 0 0 0 0 0 0 0 0 
0 0 0 0 0 0 0 0 0 0 
spsi = 
0.0717414 -0.384211 -0.970659 1.32131 -2.76297 -8.0316 -4.88067 -5.37703 -2.66558 2.63891 
-0.133874 1.78026 1.39057 3.61067 6.64571 -0.926621 3.0499 -0.505583 7.34702 5.89176 
-0.0195575 -0.017518 0.318305 0.100928 -0.0961506 -0.131443 -0.16422 -0.221885 -0.0813393 0.25105 
0.384605 0.380978 -0.0325492 -0.0834176 0.172856 0.102337 -0.0118428 -0.179486 0.386344 -0.185178 
->before basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 540
basis = 
0.0187299 0.0466057 0.270755 0.236075 0.43296 0.389728 0.274096 0.357105 0.174643 0.326241 
-0.23182 0.338907 0.179808 -0.0554133 0.0650345 -0.233015 0.117035 -0.0033197 -0.201585 -0.0852881 
-2.32989 -3.27404 -4.69174 -2.80194 -6.41065 -7.87306 -4.62869 -7.0023 -1.40262 -5.46319 
0.58425 -2.73227 -1.9015 0.475098 -0.0282583 2.44884 -1.01188 0.270159 1.75695 1.2822 
basis[nbase] = 
-2.32989 -3.27404 -4.69174 -2.80194 -6.41065 -7.87306 -4.62869 -7.0023 -1.40262 -5.46319 
0.58425 -2.73227 -1.9015 0.475098 -0.0282583 2.44884 -1.01188 0.270159 1.75695 1.2822 
spsi = 
0.0717414 -0.384211 -0.970659 1.32131 -2.76297 -8.0316 -4.88067 -5.37703 -2.66558 2.63891 
-0.133874 1.78026 1.39057 3.61067 6.64571 -0.926621 3.0499 -0.505583 7.34702 5.89176 
-0.0195575 -0.017518 0.318305 0.100928 -0.0961506 -0.131443 -0.16422 -0.221885 -0.0813393 0.25105 
0.384605 0.380978 -0.0325492 -0.0834176 0.172856 0.102337 -0.0118428 -0.179486 0.386344 -0.185178 
vc_ev_vector = 
35.902 0.0828257 
-0.0931567 13.2179 
->after basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 578
basis = 
0.0187299 0.0466057 0.270755 0.236075 0.43296 0.389728 0.274096 0.357105 0.174643 0.326241 
-0.23182 0.338907 0.179808 -0.0554133 0.0650345 -0.233015 0.117035 -0.0033197 -0.201585 -0.0852881 
0.117913 -17.0679 -39.6112 44.8429 -105.116 -296.499 -179.69 -200.177 -96.7328 90.0643 
-1.19197 20.8349 16.5693 48.0775 88.0716 -9.05096 39.7562 -5.9117 99.1176 78.9133 
spsi = 
0.0717414 -0.384211 -0.970659 1.32131 -2.76297 -8.0316 -4.88067 -5.37703 -2.66558 2.63891 
-0.133874 1.78026 1.39057 3.61067 6.64571 -0.926621 3.0499 -0.505583 7.34702 5.89176 
-0.0195575 -0.017518 0.318305 0.100928 -0.0961506 -0.131443 -0.16422 -0.221885 -0.0813393 0.25105 
0.384605 0.380978 -0.0325492 -0.0834176 0.172856 0.102337 -0.0118428 -0.179486 0.386344 -0.185178 
vc_ev_vector = 
35.902 0.0828257 
-0.0931567 13.2179 
->planSchmidtOrth in cal_grad<
where: 630
basis = 
0.0187299 0.0466057 0.270755 0.236075 0.43296 0.389728 0.274096 0.357105 0.174643 0.326241 
-0.23182 0.338907 0.179808 -0.0554133 0.0650345 -0.233015 0.117035 -0.0033197 -0.201585 -0.0852881 
0.117913 -17.0679 -39.6112 44.8429 -105.116 -296.499 -179.69 -200.177 -96.7328 90.0643 
-1.19197 20.8349 16.5693 48.0775 88.0716 -9.05096 39.7562 -5.9117 99.1176 78.9133 
spsi = 
0.0717414 -0.384211 -0.970659 1.32131 -2.76297 -8.0316 -4.88067 -5.37703 -2.66558 2.63891 
-0.133874 1.78026 1.39057 3.61067 6.64571 -0.926621 3.0499 -0.505583 7.34702 5.89176 
-0.0195575 -0.017518 0.318305 0.100928 -0.0961506 -0.131443 -0.16422 -0.221885 -0.0813393 0.25105 
0.384605 0.380978 -0.0325492 -0.0834176 0.172856 0.102337 -0.0118428 -0.179486 0.386344 -0.185178 
->just before SchmidtOrth in cal_grad<
where: 678
basis = 
0.0187299 0.0466057 0.270755 0.236075 0.43296 0.389728 0.274096 0.357105 0.174643 0.326241 
-0.23182 0.338907 0.179808 -0.0554133 0.0650345 -0.233015 0.117035 -0.0033197 -0.201585 -0.0852881 
0.117913 -17.0679 -39.6112 44.8429 -105.116 -296.499 -179.69 -200.177 -96.7328 90.0643 
-1.19197 20.8349 16.5693 48.0775 88.0716 -9.05096 39.7562 -5.9117 99.1176 78.9133 
spsi = 
0.0717414 -0.384211 -0.970659 1.32131 -2.76297 -8.0316 -4.88067 -5.37703 -2.66558 2.63891 
-0.133874 1.78026 1.39057 3.61067 6.64571 -0.926621 3.0499 -0.505583 7.34702 5.89176 
0.117913 -17.0679 -39.6112 44.8429 -105.116 -296.499 -179.69 -200.177 -96.7328 90.0643 
-1.19197 20.8349 16.5693 48.0775 88.0716 -9.05096 39.7562 -5.9117 99.1176 78.9133 
->after SchmidtOrth in cal_elem<
where: 710
basis = 
0.0187299 0.0466057 0.270755 0.236075 0.43296 0.389728 0.274096 0.357105 0.174643 0.326241 
-0.23182 0.338907 0.179808 -0.0554133 0.0650345 -0.233015 0.117035 -0.0033197 -0.201585 -0.0852881 
0.0861265 -0.116763 0.124711 0.355562 0.0355005 -0.410767 -0.209951 -0.205258 -0.0105411 0.526859 
-0.00129229 0.10013 -0.199755 0.0574133 0.196006 -0.302793 0.0812979 -0.240025 0.488885 0.0557825 
spsi = 
0.0717414 -0.384211 -0.970659 1.32131 -2.76297 -8.0316 -4.88067 -5.37703 -2.66558 2.63891 
-0.133874 1.78026 1.39057 3.61067 6.64571 -0.926621 3.0499 -0.505583 7.34702 5.89176 
0.0861265 -0.116763 0.124711 0.355562 0.0355005 -0.410767 -0.209951 -0.205258 -0.0105411 0.526859 
-0.00129229 0.10013 -0.199755 0.0574133 0.196006 -0.302793 0.0812979 -0.240025 0.488885 0.0557825 
-cal_grad over>
where: 312
<cal_elem start-
-cal_elem over>
where: 318
<diag_zhegvx start-
-diag_zhegvx over>
where: 324
<check_conv start-
-converged or restart or maxiter>
where: 349
---last---
---11th iter---
<cal_grad start-
where: 291
hpsi = 
-2.33141 -3.26521 -4.68486 -2.79817 -6.40081 -7.86629 -4.6271 -6.99273 -1.40295 -5.45919 
1.2435 -2.83295 -1.56035 0.111785 -0.684143 1.83812 0.137276 -0.302902 1.46362 1.1812 
0 0 0 0 0 0 0 0 0 0 
0 0 0 0 0 0 0 0 0 0 
spsi = 
-1.70046 2.14657 -0.40386 4.96979 2.44563 -1.11124 -2.07851 2.61498 2.87738 -1.60669 
-0.915327 -0.427764 -1.95279 -1.74188 -0.46382 -5.88576 -1.77672 -3.73561 -1.19551 7.30547 
0.0861265 -0.116763 0.124711 0.355562 0.0355005 -0.410767 -0.209951 -0.205258 -0.0105411 0.526859 
-0.00129229 0.10013 -0.199755 0.0574133 0.196006 -0.302793 0.0812979 -0.240025 0.488885 0.0557825 
->before basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 540
basis = 
0.0204299 0.0499624 0.26718 0.226781 0.430468 0.407834 0.278656 0.371242 0.166568 0.301188 
-0.330549 0.385943 0.128028 -0.0412162 0.099482 -0.187193 -0.0200377 0.0384367 -0.205598 -0.0812955 
-2.33016 -3.26707 -4.68561 -2.79833 -6.40167 -7.8655 -4.62622 -6.99329 -1.40221 -5.45849 
1.24776 -2.82698 -1.55179 0.116896 -0.67245 1.85249 0.145729 -0.290127 1.46618 1.19117 
basis[nbase] = 
-2.33016 -3.26707 -4.68561 -2.79833 -6.40167 -7.8655 -4.62622 -6.99329 -1.40221 -5.45849 
1.24776 -2.82698 -1.55179 0.116896 -0.67245 1.85249 0.145729 -0.290127 1.46618 1.19117 
spsi = 
-1.70046 2.14657 -0.40386 4.96979 2.44563 -1.11124 -2.07851 2.61498 2.87738 -1.60669 
-0.915327 -0.427764 -1.95279 -1.74188 -0.46382 -5.88576 -1.77672 -3.73561 -1.19551 7.30547 
0.0861265 -0.116763 0.124711 0.355562 0.0355005 -0.410767 -0.209951 -0.205258 -0.0105411 0.526859 
-0.00129229 0.10013 -0.199755 0.0574133 0.196006 -0.302793 0.0812979 -0.240025 0.488885 0.0557825 
vc_ev_vector = 
35.9797 0.0236432 
-0.0242389 13.268 
->after basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 578
basis = 
0.0204299 0.0499624 0.26718 0.226781 0.430468 0.407834 0.278656 0.371242 0.166568 0.301188 
-0.330549 0.385943 0.128028 -0.0412162 0.099482 -0.187193 -0.0200377 0.0384367 -0.205598 -0.0812955 
-63.5323 73.9423 -19.2843 175.954 81.566 -47.9742 -79.4689 87.0149 102.075 -63.0648 
-10.8556 -8.55459 -27.4516 -23.1148 -6.88569 -76.2128 -23.3775 -49.9175 -14.4655 98.1591 
spsi = 
-1.70046 2.14657 -0.40386 4.96979 2.44563 -1.11124 -2.07851 2.61498 2.87738 -1.60669 
-0.915327 -0.427764 -1.95279 -1.74188 -0.46382 -5.88576 -1.77672 -3.73561 -1.19551 7.30547 
0.0861265 -0.116763 0.124711 0.355562 0.0355005 -0.410767 -0.209951 -0.205258 -0.0105411 0.526859 
-0.00129229 0.10013 -0.199755 0.0574133 0.196006 -0.302793 0.0812979 -0.240025 0.488885 0.0557825 
vc_ev_vector = 
35.9797 0.0236432 
-0.0242389 13.268 
->planSchmidtOrth in cal_grad<
where: 630
basis = 
0.0204299 0.0499624 0.26718 0.226781 0.430468 0.407834 0.278656 0.371242 0.166568 0.301188 
-0.330549 0.385943 0.128028 -0.0412162 0.099482 -0.187193 -0.0200377 0.0384367 -0.205598 -0.0812955 
-63.5323 73.9423 -19.2843 175.954 81.566 -47.9742 -79.4689 87.0149 102.075 -63.0648 
-10.8556 -8.55459 -27.4516 -23.1148 -6.88569 -76.2128 -23.3775 -49.9175 -14.4655 98.1591 
spsi = 
-1.70046 2.14657 -0.40386 4.96979 2.44563 -1.11124 -2.07851 2.61498 2.87738 -1.60669 
-0.915327 -0.427764 -1.95279 -1.74188 -0.46382 -5.88576 -1.77672 -3.73561 -1.19551 7.30547 
0.0861265 -0.116763 0.124711 0.355562 0.0355005 -0.410767 -0.209951 -0.205258 -0.0105411 0.526859 
-0.00129229 0.10013 -0.199755 0.0574133 0.196006 -0.302793 0.0812979 -0.240025 0.488885 0.0557825 
->just before SchmidtOrth in cal_grad<
where: 678
basis = 
0.0204299 0.0499624 0.26718 0.226781 0.430468 0.407834 0.278656 0.371242 0.166568 0.301188 
-0.330549 0.385943 0.128028 -0.0412162 0.099482 -0.187193 -0.0200377 0.0384367 -0.205598 -0.0812955 
-63.5323 73.9423 -19.2843 175.954 81.566 -47.9742 -79.4689 87.0149 102.075 -63.0648 
-10.8556 -8.55459 -27.4516 -23.1148 -6.88569 -76.2128 -23.3775 -49.9175 -14.4655 98.1591 
spsi = 
-1.70046 2.14657 -0.40386 4.96979 2.44563 -1.11124 -2.07851 2.61498 2.87738 -1.60669 
-0.915327 -0.427764 -1.95279 -1.74188 -0.46382 -5.88576 -1.77672 -3.73561 -1.19551 7.30547 
-63.5323 73.9423 -19.2843 175.954 81.566 -47.9742 -79.4689 87.0149 102.075 -63.0648 
-10.8556 -8.55459 -27.4516 -23.1148 -6.88569 -76.2128 -23.3775 -49.9175 -14.4655 98.1591 
->after SchmidtOrth in cal_elem<
where: 710
basis = 
0.0204299 0.0499624 0.26718 0.226781 0.430468 0.407834 0.278656 0.371242 0.166568 0.301188 
-0.330549 0.385943 0.128028 -0.0412162 0.099482 -0.187193 -0.0200377 0.0384367 -0.205598 -0.0812955 
0.105587 0.123182 -0.0845932 0.469687 0.189297 -0.211184 -0.153098 0.0811225 0.156245 -0.274744 
0.0469675 -0.0474938 -0.104079 0.0934235 0.0610003 -0.466875 -0.0308544 -0.18291 0.0632434 0.508481 
spsi = 
-1.70046 2.14657 -0.40386 4.96979 2.44563 -1.11124 -2.07851 2.61498 2.87738 -1.60669 
-0.915327 -0.427764 -1.95279 -1.74188 -0.46382 -5.88576 -1.77672 -3.73561 -1.19551 7.30547 
0.105587 0.123182 -0.0845932 0.469687 0.189297 -0.211184 -0.153098 0.0811225 0.156245 -0.274744 
0.0469675 -0.0474938 -0.104079 0.0934235 0.0610003 -0.466875 -0.0308544 -0.18291 0.0632434 0.508481 
-cal_grad over>
where: 312
<cal_elem start-
-cal_elem over>
where: 318
<diag_zhegvx start-
-diag_zhegvx over>
where: 324
<check_conv start-
-converged or restart or maxiter>
where: 349
---last---
---12th iter---
<cal_grad start-
where: 291
hpsi = 
-2.33165 -3.25728 -4.67764 -2.79187 -6.38659 -7.85169 -4.6251 -6.97821 -1.40027 -5.45055 
2.8451 -1.70576 0.412821 -1.1209 -2.43237 -1.00497 3.94295 -1.95981 -0.228355 0.327249 
0 0 0 0 0 0 0 0 0 0 
0 0 0 0 0 0 0 0 0 0 
spsi = 
-0.393157 2.43766 3.59265 4.55076 2.13308 3.93973 5.21897 4.08113 2.40744 0.156762 
1.97698 -2.61506 -5.35676 -1.98088 1.08228 1.10857 -1.11344 2.18438 2.18077 8.33977 
0.105587 0.123182 -0.0845932 0.469687 0.189297 -0.211184 -0.153098 0.0811225 0.156245 -0.274744 
0.0469675 -0.0474938 -0.104079 0.0934235 0.0610003 -0.466875 -0.0308544 -0.18291 0.0632434 0.508481 
->before basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 540
basis = 
0.0198229 0.0588958 0.254043 0.205151 0.423282 0.40849 0.29157 0.380631 0.162838 0.299806 
-0.501363 0.357346 -0.153514 0.0337584 0.207998 0.0189044 -0.443852 0.124506 -0.0276534 -0.0204683 
-2.33474 -3.25846 -4.68064 -2.78981 -6.38342 -7.84733 -4.63171 -6.9753 -1.39778 -5.44943 
2.83598 -1.71849 0.394537 -1.13182 -2.45733 -1.03566 3.92487 -1.98709 -0.233828 0.305944 
basis[nbase] = 
-2.33474 -3.25846 -4.68064 -2.78981 -6.38342 -7.84733 -4.63171 -6.9753 -1.39778 -5.44943 
2.83598 -1.71849 0.394537 -1.13182 -2.45733 -1.03566 3.92487 -1.98709 -0.233828 0.305944 
spsi = 
-0.393157 2.43766 3.59265 4.55076 2.13308 3.93973 5.21897 4.08113 2.40744 0.156762 
1.97698 -2.61506 -5.35676 -1.98088 1.08228 1.10857 -1.11344 2.18438 2.18077 8.33977 
0.105587 0.123182 -0.0845932 0.469687 0.189297 -0.211184 -0.153098 0.0811225 0.156245 -0.274744 
0.0469675 -0.0474938 -0.104079 0.0934235 0.0610003 -0.466875 -0.0308544 -0.18291 0.0632434 0.508481 
vc_ev_vector = 
36.1009 -0.0310428 
0.0519805 13.2983 
->after basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 578
basis = 
0.0198229 0.0588958 0.254043 0.205151 0.423282 0.40849 0.29157 0.380631 0.162838 0.299806 
-0.501363 0.357346 -0.153514 0.0337584 0.207998 0.0189044 -0.443852 0.124506 -0.0276534 -0.0204683 
-16.6171 84.9464 125.212 161.521 70.5274 134.128 183.639 140.111 85.3551 0.0748771 
29.1061 -36.3678 -70.6547 -27.2377 12.0461 13.9113 -10.6108 27.2737 28.8919 111.219 
spsi = 
-0.393157 2.43766 3.59265 4.55076 2.13308 3.93973 5.21897 4.08113 2.40744 0.156762 
1.97698 -2.61506 -5.35676 -1.98088 1.08228 1.10857 -1.11344 2.18438 2.18077 8.33977 
0.105587 0.123182 -0.0845932 0.469687 0.189297 -0.211184 -0.153098 0.0811225 0.156245 -0.274744 
0.0469675 -0.0474938 -0.104079 0.0934235 0.0610003 -0.466875 -0.0308544 -0.18291 0.0632434 0.508481 
vc_ev_vector = 
36.1009 -0.0310428 
0.0519805 13.2983 
->planSchmidtOrth in cal_grad<
where: 630
basis = 
0.0198229 0.0588958 0.254043 0.205151 0.423282 0.40849 0.29157 0.380631 0.162838 0.299806 
-0.501363 0.357346 -0.153514 0.0337584 0.207998 0.0189044 -0.443852 0.124506 -0.0276534 -0.0204683 
-16.6171 84.9464 125.212 161.521 70.5274 134.128 183.639 140.111 85.3551 0.0748771 
29.1061 -36.3678 -70.6547 -27.2377 12.0461 13.9113 -10.6108 27.2737 28.8919 111.219 
spsi = 
-0.393157 2.43766 3.59265 4.55076 2.13308 3.93973 5.21897 4.08113 2.40744 0.156762 
1.97698 -2.61506 -5.35676 -1.98088 1.08228 1.10857 -1.11344 2.18438 2.18077 8.33977 
0.105587 0.123182 -0.0845932 0.469687 0.189297 -0.211184 -0.153098 0.0811225 0.156245 -0.274744 
0.0469675 -0.0474938 -0.104079 0.0934235 0.0610003 -0.466875 -0.0308544 -0.18291 0.0632434 0.508481 
->just before SchmidtOrth in cal_grad<
where: 678
basis = 
0.0198229 0.0588958 0.254043 0.205151 0.423282 0.40849 0.29157 0.380631 0.162838 0.299806 
-0.501363 0.357346 -0.153514 0.0337584 0.207998 0.0189044 -0.443852 0.124506 -0.0276534 -0.0204683 
-16.6171 84.9464 125.212 161.521 70.5274 134.128 183.639 140.111 85.3551 0.0748771 
29.1061 -36.3678 -70.6547 -27.2377 12.0461 13.9113 -10.6108 27.2737 28.8919 111.219 
spsi = 
-0.393157 2.43766 3.59265 4.55076 2.13308 3.93973 5.21897 4.08113 2.40744 0.156762 
1.97698 -2.61506 -5.35676 -1.98088 1.08228 1.10857 -1.11344 2.18438 2.18077 8.33977 
-16.6171 84.9464 125.212 161.521 70.5274 134.128 183.639 140.111 85.3551 0.0748771 
29.1061 -36.3678 -70.6547 -27.2377 12.0461 13.9113 -10.6108 27.2737 28.8919 111.219 
->after SchmidtOrth in cal_elem<
where: 710
basis = 
0.0198229 0.0588958 0.254043 0.205151 0.423282 0.40849 0.29157 0.380631 0.162838 0.299806 
-0.501363 0.357346 -0.153514 0.0337584 0.207998 0.0189044 -0.443852 0.124506 -0.0276534 -0.0204683 
-0.194954 0.322826 0.172716 0.250033 -0.223563 -0.127934 0.24994 0.0251806 0.00998036 -0.344813 
0.109173 0.072365 -0.35941 -0.102073 -0.0658178 -0.183422 0.166279 0.130826 -0.0437163 0.430928 
spsi = 
-0.393157 2.43766 3.59265 4.55076 2.13308 3.93973 5.21897 4.08113 2.40744 0.156762 
1.97698 -2.61506 -5.35676 -1.98088 1.08228 1.10857 -1.11344 2.18438 2.18077 8.33977 
-0.194954 0.322826 0.172716 0.250033 -0.223563 -0.127934 0.24994 0.0251806 0.00998036 -0.344813 
0.109173 0.072365 -0.35941 -0.102073 -0.0658178 -0.183422 0.166279 0.130826 -0.0437163 0.430928 
-cal_grad over>
where: 312
<cal_elem start-
-cal_elem over>
where: 318
<diag_zhegvx start-
-diag_zhegvx over>
where: 324
<check_conv start-
-converged or restart or maxiter>
where: 349
---last---
---13th iter---
<cal_grad start-
where: 291
hpsi = 
-2.32816 -3.2539 -4.67183 -2.78643 -6.37522 -7.83603 -4.6197 -6.96573 -1.39622 -5.44041 
0.443335 2.31729 2.23372 -0.898391 -0.851234 -2.96766 2.60145 -0.989802 -1.95844 -1.22583 
0 0 0 0 0 0 0 0 0 0 
0 0 0 0 0 0 0 0 0 0 
spsi = 
0.15137 1.3283 1.68956 -5.17128 -8.81677 3.79479 -2.23385 -5.05366 -5.21339 0.421625 
-1.4492 -0.93786 0.831851 -2.66571 1.97946 7.40295 0.687037 4.53235 -0.916627 -3.22945 
-0.194954 0.322826 0.172716 0.250033 -0.223563 -0.127934 0.24994 0.0251806 0.00998036 -0.344813 
0.109173 0.072365 -0.35941 -0.102073 -0.0658178 -0.183422 0.166279 0.130826 -0.0437163 0.430928 
->before basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 540
basis = 
0.030715 0.0590454 0.260348 0.194645 0.414157 0.399453 0.291531 0.364904 0.159212 0.327269 
0.0655679 -0.205816 -0.279273 0.10942 0.05076 0.209676 -0.2892 0.0532999 0.242505 0.0585862 
-2.32563 -3.25526 -4.67134 -2.78749 -6.37741 -7.83709 -4.61609 -6.96752 -1.39655 -5.4402 
0.437816 2.30958 2.22265 -0.904996 -0.866346 -2.98624 2.5905 -1.00631 -1.96175 -1.23873 
basis[nbase] = 
-2.32563 -3.25526 -4.67134 -2.78749 -6.37741 -7.83709 -4.61609 -6.96752 -1.39655 -5.4402 
0.437816 2.30958 2.22265 -0.904996 -0.866346 -2.98624 2.5905 -1.00631 -1.96175 -1.23873 
spsi = 
0.15137 1.3283 1.68956 -5.17128 -8.81677 3.79479 -2.23385 -5.05366 -5.21339 0.421625 
-1.4492 -0.93786 0.831851 -2.66571 1.97946 7.40295 0.687037 4.53235 -0.916627 -3.22945 
-0.194954 0.322826 0.172716 0.250033 -0.223563 -0.127934 0.24994 0.0251806 0.00998036 -0.344813 
0.109173 0.072365 -0.35941 -0.102073 -0.0658178 -0.183422 0.166279 0.130826 -0.0437163 0.430928 
vc_ev_vector = 
36.2217 0.00111532 
0.0316148 13.3368 
->after basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 578
basis = 
0.030715 0.0590454 0.260348 0.194645 0.414157 0.399453 0.291531 0.364904 0.159212 0.327269 
0.0655679 -0.205816 -0.279273 0.10942 0.05076 0.209676 -0.2892 0.0532999 0.242505 0.0585862 
3.18319 44.7481 56.3155 -190.141 -325.769 129.623 -85.5325 -189.958 -190.121 10.0904 
-18.8851 -10.1565 13.3703 -36.6206 25.2546 95.8657 11.6828 59.2812 -14.3515 -44.2961 
spsi = 
0.15137 1.3283 1.68956 -5.17128 -8.81677 3.79479 -2.23385 -5.05366 -5.21339 0.421625 
-1.4492 -0.93786 0.831851 -2.66571 1.97946 7.40295 0.687037 4.53235 -0.916627 -3.22945 
-0.194954 0.322826 0.172716 0.250033 -0.223563 -0.127934 0.24994 0.0251806 0.00998036 -0.344813 
0.109173 0.072365 -0.35941 -0.102073 -0.0658178 -0.183422 0.166279 0.130826 -0.0437163 0.430928 
vc_ev_vector = 
36.2217 0.00111532 
0.0316148 13.3368 
->planSchmidtOrth in cal_grad<
where: 630
basis = 
0.030715 0.0590454 0.260348 0.194645 0.414157 0.399453 0.291531 0.364904 0.159212 0.327269 
0.0655679 -0.205816 -0.279273 0.10942 0.05076 0.209676 -0.2892 0.0532999 0.242505 0.0585862 
3.18319 44.7481 56.3155 -190.141 -325.769 129.623 -85.5325 -189.958 -190.121 10.0904 
-18.8851 -10.1565 13.3703 -36.6206 25.2546 95.8657 11.6828 59.2812 -14.3515 -44.2961 
spsi = 
0.15137 1.3283 1.68956 -5.17128 -8.81677 3.79479 -2.23385 -5.05366 -5.21339 0.421625 
-1.4492 -0.93786 0.831851 -2.66571 1.97946 7.40295 0.687037 4.53235 -0.916627 -3.22945 
-0.194954 0.322826 0.172716 0.250033 -0.223563 -0.127934 0.24994 0.0251806 0.00998036 -0.344813 
0.109173 0.072365 -0.35941 -0.102073 -0.0658178 -0.183422 0.166279 0.130826 -0.0437163 0.430928 
->just before SchmidtOrth in cal_grad<
where: 678
basis = 
0.030715 0.0590454 0.260348 0.194645 0.414157 0.399453 0.291531 0.364904 0.159212 0.327269 
0.0655679 -0.205816 -0.279273 0.10942 0.05076 0.209676 -0.2892 0.0532999 0.242505 0.0585862 
3.18319 44.7481 56.3155 -190.141 -325.769 129.623 -85.5325 -189.958 -190.121 10.0904 
-18.8851 -10.1565 13.3703 -36.6206 25.2546 95.8657 11.6828 59.2812 -14.3515 -44.2961 
spsi = 
0.15137 1.3283 1.68956 -5.17128 -8.81677 3.79479 -2.23385 -5.05366 -5.21339 0.421625 
-1.4492 -0.93786 0.831851 -2.66571 1.97946 7.40295 0.687037 4.53235 -0.916627 -3.22945 
3.18319 44.7481 56.3155 -190.141 -325.769 129.623 -85.5325 -189.958 -190.121 10.0904 
-18.8851 -10.1565 13.3703 -36.6206 25.2546 95.8657 11.6828 59.2812 -14.3515 -44.2961 
->after SchmidtOrth in cal_elem<
where: 710
basis = 
0.030715 0.0590454 0.260348 0.194645 0.414157 0.399453 0.291531 0.364904 0.159212 0.327269 
0.0655679 -0.205816 -0.279273 0.10942 0.05076 0.209676 -0.2892 0.0532999 0.242505 0.0585862 
0.0091426 0.0077536 0.237448 -0.156506 -0.571327 0.379766 -0.039474 -0.178836 -0.108494 0.134241 
-0.209166 -0.00205758 0.00557461 -0.223577 -0.00742292 0.439096 -0.0988762 0.221549 -0.11558 -0.293699 
spsi = 
0.15137 1.3283 1.68956 -5.17128 -8.81677 3.79479 -2.23385 -5.05366 -5.21339 0.421625 
-1.4492 -0.93786 0.831851 -2.66571 1.97946 7.40295 0.687037 4.53235 -0.916627 -3.22945 
0.0091426 0.0077536 0.237448 -0.156506 -0.571327 0.379766 -0.039474 -0.178836 -0.108494 0.134241 
-0.209166 -0.00205758 0.00557461 -0.223577 -0.00742292 0.439096 -0.0988762 0.221549 -0.11558 -0.293699 
-cal_grad over>
where: 312
<cal_elem start-
-cal_elem over>
where: 318
<diag_zhegvx start-
-diag_zhegvx over>
where: 324
<check_conv start-
-converged or restart or maxiter>
where: 349
---last---
---14th iter---
<cal_grad start-
where: 291
hpsi = 
-2.32227 -3.24802 -4.66205 -2.77944 -6.35997 -7.81559 -4.60952 -6.94888 -1.39165 -5.42655 
0.476722 -2.70147 -1.96164 0.495086 0.0531221 2.48662 -1.20655 0.331174 1.76783 1.26238 
0 0 0 0 0 0 0 0 0 0 
0 0 0 0 0 0 0 0 0 0 
spsi = 
2.13872 -1.54588 -2.59386 -4.17447 -0.195779 0.550839 -7.97558 -1.31687 -0.699096 -0.0255747 
-0.497213 0.484336 -4.36885 -2.16625 -2.28905 -7.42466 -6.47166 -4.5239 -1.08737 5.64503 
0.0091426 0.0077536 0.237448 -0.156506 -0.571327 0.379766 -0.039474 -0.178836 -0.108494 0.134241 
-0.209166 -0.00205758 0.00557461 -0.223577 -0.00742292 0.439096 -0.0988762 0.221549 -0.11558 -0.293699 
->before basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 540
basis = 
0.0421061 0.0556996 0.276358 0.173565 0.39224 0.42707 0.279085 0.355123 0.154212 0.332339 
-0.20788 0.298343 0.217125 -0.0955466 0.014246 -0.190934 0.125964 -0.0199482 -0.23608 -0.0495474 
-2.32321 -3.24606 -4.661 -2.77946 -6.35944 -7.81681 -4.60973 -6.94862 -1.39263 -5.42736 
0 0 0 0 0 0 0 0 0 0 
basis[nbase] = 
-2.32321 -3.24606 -4.661 -2.77946 -6.35944 -7.81681 -4.60973 -6.94862 -1.39263 -5.42736 
0 0 0 0 0 0 0 0 0 0 
spsi = 
2.13872 -1.54588 -2.59386 -4.17447 -0.195779 0.550839 -7.97558 -1.31687 -0.699096 -0.0255747 
-0.497213 0.484336 -4.36885 -2.16625 -2.28905 -7.42466 -6.47166 -4.5239 -1.08737 5.64503 
0.0091426 0.0077536 0.237448 -0.156506 -0.571327 0.379766 -0.039474 -0.178836 -0.108494 0.134241 
-0.209166 -0.00205758 0.00557461 -0.223577 -0.00742292 0.439096 -0.0988762 0.221549 -0.11558 -0.293699 
vc_ev_vector = 
36.3961 -0.0241247 
->after basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 578
basis = 
0.0421061 0.0556996 0.276358 0.173565 0.39224 0.42707 0.279085 0.355123 0.154212 0.332339 
-0.20788 0.298343 0.217125 -0.0955466 0.014246 -0.190934 0.125964 -0.0199482 -0.23608 -0.0495474 
75.535 -59.5043 -98.9268 -154.65 -13.4732 12.3916 -294.731 -54.8139 -26.8322 -6.54843 
0 0 0 0 0 0 0 0 0 0 
spsi = 
2.13872 -1.54588 -2.59386 -4.17447 -0.195779 0.550839 -7.97558 -1.31687 -0.699096 -0.0255747 
-0.497213 0.484336 -4.36885 -2.16625 -2.28905 -7.42466 -6.47166 -4.5239 -1.08737 5.64503 
0.0091426 0.0077536 0.237448 -0.156506 -0.571327 0.379766 -0.039474 -0.178836 -0.108494 0.134241 
-0.209166 -0.00205758 0.00557461 -0.223577 -0.00742292 0.439096 -0.0988762 0.221549 -0.11558 -0.293699 
vc_ev_vector = 
36.3961 -0.0241247 
->planSchmidtOrth in cal_grad<
where: 630
basis = 
0.0421061 0.0556996 0.276358 0.173565 0.39224 0.42707 0.279085 0.355123 0.154212 0.332339 
-0.20788 0.298343 0.217125 -0.0955466 0.014246 -0.190934 0.125964 -0.0199482 -0.23608 -0.0495474 
75.535 -59.5043 -98.9268 -154.65 -13.4732 12.3916 -294.731 -54.8139 -26.8322 -6.54843 
0 0 0 0 0 0 0 0 0 0 
spsi = 
2.13872 -1.54588 -2.59386 -4.17447 -0.195779 0.550839 -7.97558 -1.31687 -0.699096 -0.0255747 
-0.497213 0.484336 -4.36885 -2.16625 -2.28905 -7.42466 -6.47166 -4.5239 -1.08737 5.64503 
0.0091426 0.0077536 0.237448 -0.156506 -0.571327 0.379766 -0.039474 -0.178836 -0.108494 0.134241 
-0.209166 -0.00205758 0.00557461 -0.223577 -0.00742292 0.439096 -0.0988762 0.221549 -0.11558 -0.293699 
->just before SchmidtOrth in cal_grad<
where: 678
basis = 
0.0421061 0.0556996 0.276358 0.173565 0.39224 0.42707 0.279085 0.355123 0.154212 0.332339 
-0.20788 0.298343 0.217125 -0.0955466 0.014246 -0.190934 0.125964 -0.0199482 -0.23608 -0.0495474 
75.535 -59.5043 -98.9268 -154.65 -13.4732 12.3916 -294.731 -54.8139 -26.8322 -6.54843 
0 0 0 0 0 0 0 0 0 0 
spsi = 
2.13872 -1.54588 -2.59386 -4.17447 -0.195779 0.550839 -7.97558 -1.31687 -0.699096 -0.0255747 
-0.497213 0.484336 -4.36885 -2.16625 -2.28905 -7.42466 -6.47166 -4.5239 -1.08737 5.64503 
75.535 -59.5043 -98.9268 -154.65 -13.4732 12.3916 -294.731 -54.8139 -26.8322 -6.54843 
-0.209166 -0.00205758 0.00557461 -0.223577 -0.00742292 0.439096 -0.0988762 0.221549 -0.11558 -0.293699 
->after SchmidtOrth in cal_elem<
where: 710
basis = 
0.0421061 0.0556996 0.276358 0.173565 0.39224 0.42707 0.279085 0.355123 0.154212 0.332339 
-0.20788 0.298343 0.217125 -0.0955466 0.014246 -0.190934 0.125964 -0.0199482 -0.23608 -0.0495474 
0.262507 -0.108841 0.0885797 -0.224375 0.0947252 0.172057 -0.190341 0.0357364 -0.0263573 0.140142 
0 0 0 0 0 0 0 0 0 0 
spsi = 
2.13872 -1.54588 -2.59386 -4.17447 -0.195779 0.550839 -7.97558 -1.31687 -0.699096 -0.0255747 
-0.497213 0.484336 -4.36885 -2.16625 -2.28905 -7.42466 -6.47166 -4.5239 -1.08737 5.64503 
0.262507 -0.108841 0.0885797 -0.224375 0.0947252 0.172057 -0.190341 0.0357364 -0.0263573 0.140142 
-0.209166 -0.00205758 0.00557461 -0.223577 -0.00742292 0.439096 -0.0988762 0.221549 -0.11558 -0.293699 
-cal_grad over>
where: 312
<cal_elem start-
-cal_elem over>
where: 318
<diag_zhegvx start-
-diag_zhegvx over>
where: 324
<check_conv start-
---15th iter---
<cal_grad start-
where: 291
hpsi = 
-2.32227 -3.24802 -4.66205 -2.77944 -6.35997 -7.81559 -4.60952 -6.94888 -1.39165 -5.42655 
0.476722 -2.70147 -1.96164 0.495086 0.0531221 2.48662 -1.20655 0.331174 1.76783 1.26238 
0 0 0 0 0 0 0 0 0 0 
0 0 0 0 0 0 0 0 0 0 
spsi = 
1.4538 -2.99317 -2.10527 4.99115 3.29941 -7.39546 2.42536 1.51153 6.46092 -0.0255747 
-0.497213 0.484336 -4.36885 -2.16625 -2.28905 -7.42466 -6.47166 -4.5239 -1.08737 5.64503 
0.262507 -0.108841 0.0885797 -0.224375 0.0947252 0.172057 -0.190341 0.0357364 -0.0263573 0.140142 
-0.209166 -0.00205758 0.00557461 -0.223577 -0.00742292 0.439096 -0.0988762 0.221549 -0.11558 -0.293699 
->before basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 540
basis = 
0.0421061 0.0556996 0.276358 0.173565 0.39224 0.42707 0.279085 0.355123 0.154212 0.332339 
-0.20788 0.298343 0.217125 -0.0955466 0.014246 -0.190934 0.125964 -0.0199482 -0.23608 -0.0495474 
0.262507 -0.108841 0.0885797 -0.224375 0.0947252 0.172057 -0.190341 0.0357364 -0.0263573 0.140142 
-2.31999 -3.24522 -4.65788 -2.77759 -6.35547 -7.8102 -4.60486 -6.94388 -1.39099 -5.4225 
basis[nbase] = 
-2.31999 -3.24522 -4.65788 -2.77759 -6.35547 -7.8102 -4.60486 -6.94388 -1.39099 -5.4225 
spsi = 
1.4538 -2.99317 -2.10527 4.99115 3.29941 -7.39546 2.42536 1.51153 6.46092 -0.0255747 
-0.497213 0.484336 -4.36885 -2.16625 -2.28905 -7.42466 -6.47166 -4.5239 -1.08737 5.64503 
0.262507 -0.108841 0.0885797 -0.224375 0.0947252 0.172057 -0.190341 0.0357364 -0.0263573 0.140142 
-0.209166 -0.00205758 0.00557461 -0.223577 -0.00742292 0.439096 -0.0988762 0.221549 -0.11558 -0.293699 
vc_ev_vector = 
36.4248 -0.00549684 0.82842 
->after basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 578
basis = 
0.0421061 0.0556996 0.276358 0.173565 0.39224 0.42707 0.279085 0.355123 0.154212 0.332339 
-0.20788 0.298343 0.217125 -0.0955466 0.014246 -0.190934 0.125964 -0.0199482 -0.23608 -0.0495474 
0.262507 -0.108841 0.0885797 -0.224375 0.0947252 0.172057 -0.190341 0.0357364 -0.0263573 0.140142 
50.7978 -112.394 -81.037 178.539 113.332 -276.377 83.4936 48.1101 233.579 -6.22368 
spsi = 
1.4538 -2.99317 -2.10527 4.99115 3.29941 -7.39546 2.42536 1.51153 6.46092 -0.0255747 
-0.497213 0.484336 -4.36885 -2.16625 -2.28905 -7.42466 -6.47166 -4.5239 -1.08737 5.64503 
0.262507 -0.108841 0.0885797 -0.224375 0.0947252 0.172057 -0.190341 0.0357364 -0.0263573 0.140142 
-0.209166 -0.00205758 0.00557461 -0.223577 -0.00742292 0.439096 -0.0988762 0.221549 -0.11558 -0.293699 
vc_ev_vector = 
36.4248 -0.00549684 0.82842 
->planSchmidtOrth in cal_grad<
where: 630
basis = 
0.0421061 0.0556996 0.276358 0.173565 0.39224 0.42707 0.279085 0.355123 0.154212 0.332339 
-0.20788 0.298343 0.217125 -0.0955466 0.014246 -0.190934 0.125964 -0.0199482 -0.23608 -0.0495474 
0.262507 -0.108841 0.0885797 -0.224375 0.0947252 0.172057 -0.190341 0.0357364 -0.0263573 0.140142 
50.7978 -112.394 -81.037 178.539 113.332 -276.377 83.4936 48.1101 233.579 -6.22368 
spsi = 
1.4538 -2.99317 -2.10527 4.99115 3.29941 -7.39546 2.42536 1.51153 6.46092 -0.0255747 
-0.497213 0.484336 -4.36885 -2.16625 -2.28905 -7.42466 -6.47166 -4.5239 -1.08737 5.64503 
0.262507 -0.108841 0.0885797 -0.224375 0.0947252 0.172057 -0.190341 0.0357364 -0.0263573 0.140142 
-0.209166 -0.00205758 0.00557461 -0.223577 -0.00742292 0.439096 -0.0988762 0.221549 -0.11558 -0.293699 
->just before SchmidtOrth in cal_grad<
where: 678
basis = 
0.0421061 0.0556996 0.276358 0.173565 0.39224 0.42707 0.279085 0.355123 0.154212 0.332339 
-0.20788 0.298343 0.217125 -0.0955466 0.014246 -0.190934 0.125964 -0.0199482 -0.23608 -0.0495474 
0.262507 -0.108841 0.0885797 -0.224375 0.0947252 0.172057 -0.190341 0.0357364 -0.0263573 0.140142 
50.7978 -112.394 -81.037 178.539 113.332 -276.377 83.4936 48.1101 233.579 -6.22368 
spsi = 
1.4538 -2.99317 -2.10527 4.99115 3.29941 -7.39546 2.42536 1.51153 6.46092 -0.0255747 
-0.497213 0.484336 -4.36885 -2.16625 -2.28905 -7.42466 -6.47166 -4.5239 -1.08737 5.64503 
0.262507 -0.108841 0.0885797 -0.224375 0.0947252 0.172057 -0.190341 0.0357364 -0.0263573 0.140142 
50.7978 -112.394 -81.037 178.539 113.332 -276.377 83.4936 48.1101 233.579 -6.22368 
->after SchmidtOrth in cal_elem<
where: 710
basis = 
0.0421061 0.0556996 0.276358 0.173565 0.39224 0.42707 0.279085 0.355123 0.154212 0.332339 
-0.20788 0.298343 0.217125 -0.0955466 0.014246 -0.190934 0.125964 -0.0199482 -0.23608 -0.0495474 
0.262507 -0.108841 0.0885797 -0.224375 0.0947252 0.172057 -0.190341 0.0357364 -0.0263573 0.140142 
-0.123202 -0.285293 -0.162627 0.193632 -0.247079 -0.0084424 -0.0817197 0.131204 0.190386 0.109408 
spsi = 
1.4538 -2.99317 -2.10527 4.99115 3.29941 -7.39546 2.42536 1.51153 6.46092 -0.0255747 
-0.497213 0.484336 -4.36885 -2.16625 -2.28905 -7.42466 -6.47166 -4.5239 -1.08737 5.64503 
0.262507 -0.108841 0.0885797 -0.224375 0.0947252 0.172057 -0.190341 0.0357364 -0.0263573 0.140142 
-0.123202 -0.285293 -0.162627 0.193632 -0.247079 -0.0084424 -0.0817197 0.131204 0.190386 0.109408 
-cal_grad over>
where: 312
<cal_elem start-
-cal_elem over>
where: 318
<diag_zhegvx start-
-diag_zhegvx over>
where: 324
<check_conv start-
-converged or restart or maxiter>
where: 349
---last---
---16th iter---
<cal_grad start-
where: 291
hpsi = 
-2.31486 -3.24289 -4.65166 -2.77013 -6.3406 -7.78776 -4.59839 -6.92732 -1.38435 -5.40817 
-0.291525 2.62093 2.01104 -0.601155 -0.259225 -2.6489 1.49496 -0.512007 -1.82948 -1.29112 
0 0 0 0 0 0 0 0 0 0 
0 0 0 0 0 0 0 0 0 0 
spsi = 
1.3592 -3.01979 -2.14013 4.75455 3.04975 -7.55229 2.05969 1.55645 6.19248 -0.0447188 
0.418099 -0.623234 4.10047 2.09074 2.7067 7.57559 6.41805 4.98295 1.28064 3.23772 
-2.09854 6.42424 7.52234 1.8726 6.87529 6.46654 -0.887743 6.99269 -0.485826 0.140142 
-0.123202 -0.285293 -0.162627 0.193632 -0.247079 -0.0084424 -0.0817197 0.131204 0.190386 0.109408 
->before basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 540
basis = 
0.0659307 0.0956816 0.294691 0.157301 0.390452 0.44896 0.260777 0.33823 0.14131 0.317617 
0.166469 -0.311484 -0.238799 0.0999494 -0.00710781 0.199154 -0.156945 0.0410883 0.241349 0.0657263 
-2.31502 -3.2385 -4.64807 -2.77133 -6.34135 -7.79254 -4.59529 -6.92846 -1.38759 -5.4104 
-0.302322 2.60581 1.98934 -0.614076 -0.288799 -2.68522 1.47351 -0.544318 -1.83594 -1.31635 
basis[nbase] = 
-2.31502 -3.2385 -4.64807 -2.77133 -6.34135 -7.79254 -4.59529 -6.92846 -1.38759 -5.4104 
-0.302322 2.60581 1.98934 -0.614076 -0.288799 -2.68522 1.47351 -0.544318 -1.83594 -1.31635 
spsi = 
1.3592 -3.01979 -2.14013 4.75455 3.04975 -7.55229 2.05969 1.55645 6.19248 -0.0447188 
0.418099 -0.623234 4.10047 2.09074 2.7067 7.57559 6.41805 4.98295 1.28064 3.23772 
-2.09854 6.42424 7.52234 1.8726 6.87529 6.46654 -0.887743 6.99269 -0.485826 0.140142 
-0.123202 -0.285293 -0.162627 0.193632 -0.247079 -0.0084424 -0.0817197 0.131204 0.190386 0.109408 
vc_ev_vector = 
36.6154 0.0631164 
0.0624081 13.3799 
->after basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 578
basis = 
0.0659307 0.0956816 0.294691 0.157301 0.390452 0.44896 0.260777 0.33823 0.14131 0.317617 
0.166469 -0.311484 -0.238799 0.0999494 -0.00710781 0.199154 -0.156945 0.0410883 0.241349 0.0657263 
47.4761 -113.859 -82.7718 171.443 105.52 -283.837 71.2225 50.399 225.444 -6.83859 
5.37662 -5.92144 56.7196 27.6565 36.1169 98.2039 87.4748 66.224 15.6853 42.0012 
spsi = 
1.3592 -3.01979 -2.14013 4.75455 3.04975 -7.55229 2.05969 1.55645 6.19248 -0.0447188 
0.418099 -0.623234 4.10047 2.09074 2.7067 7.57559 6.41805 4.98295 1.28064 3.23772 
-2.09854 6.42424 7.52234 1.8726 6.87529 6.46654 -0.887743 6.99269 -0.485826 0.140142 
-0.123202 -0.285293 -0.162627 0.193632 -0.247079 -0.0084424 -0.0817197 0.131204 0.190386 0.109408 
vc_ev_vector = 
36.6154 0.0631164 
0.0624081 13.3799 
->planSchmidtOrth in cal_grad<
where: 630
basis = 
0.0659307 0.0956816 0.294691 0.157301 0.390452 0.44896 0.260777 0.33823 0.14131 0.317617 
0.166469 -0.311484 -0.238799 0.0999494 -0.00710781 0.199154 -0.156945 0.0410883 0.241349 0.0657263 
47.4761 -113.859 -82.7718 171.443 105.52 -283.837 71.2225 50.399 225.444 -6.83859 
5.37662 -5.92144 56.7196 27.6565 36.1169 98.2039 87.4748 66.224 15.6853 42.0012 
spsi = 
1.3592 -3.01979 -2.14013 4.75455 3.04975 -7.55229 2.05969 1.55645 6.19248 -0.0447188 
0.418099 -0.623234 4.10047 2.09074 2.7067 7.57559 6.41805 4.98295 1.28064 3.23772 
-2.09854 6.42424 7.52234 1.8726 6.87529 6.46654 -0.887743 6.99269 -0.485826 0.140142 
-0.123202 -0.285293 -0.162627 0.193632 -0.247079 -0.0084424 -0.0817197 0.131204 0.190386 0.109408 
->just before SchmidtOrth in cal_grad<
where: 678
basis = 
0.0659307 0.0956816 0.294691 0.157301 0.390452 0.44896 0.260777 0.33823 0.14131 0.317617 
0.166469 -0.311484 -0.238799 0.0999494 -0.00710781 0.199154 -0.156945 0.0410883 0.241349 0.0657263 
47.4761 -113.859 -82.7718 171.443 105.52 -283.837 71.2225 50.399 225.444 -6.83859 
5.37662 -5.92144 56.7196 27.6565 36.1169 98.2039 87.4748 66.224 15.6853 42.0012 
spsi = 
1.3592 -3.01979 -2.14013 4.75455 3.04975 -7.55229 2.05969 1.55645 6.19248 -0.0447188 
0.418099 -0.623234 4.10047 2.09074 2.7067 7.57559 6.41805 4.98295 1.28064 3.23772 
47.4761 -113.859 -82.7718 171.443 105.52 -283.837 71.2225 50.399 225.444 -6.83859 
5.37662 -5.92144 56.7196 27.6565 36.1169 98.2039 87.4748 66.224 15.6853 42.0012 
->after SchmidtOrth in cal_elem<
where: 710
basis = 
0.0659307 0.0956816 0.294691 0.157301 0.390452 0.44896 0.260777 0.33823 0.14131 0.317617 
0.166469 -0.311484 -0.238799 0.0999494 -0.00710781 0.199154 -0.156945 0.0410883 0.241349 0.0657263 
0.0466061 -0.0827526 -0.207765 0.243505 0.477814 -0.445367 0.033926 0.151202 0.329281 0.0822127 
-0.290014 0.0401269 0.096929 -0.0694555 -0.0302951 0.313501 0.115412 0.198627 -0.156863 0.0174773 
spsi = 
1.3592 -3.01979 -2.14013 4.75455 3.04975 -7.55229 2.05969 1.55645 6.19248 -0.0447188 
0.418099 -0.623234 4.10047 2.09074 2.7067 7.57559 6.41805 4.98295 1.28064 3.23772 
0.0466061 -0.0827526 -0.207765 0.243505 0.477814 -0.445367 0.033926 0.151202 0.329281 0.0822127 
-0.290014 0.0401269 0.096929 -0.0694555 -0.0302951 0.313501 0.115412 0.198627 -0.156863 0.0174773 
-cal_grad over>
where: 312
<cal_elem start-
-cal_elem over>
where: 318
<diag_zhegvx start-
-diag_zhegvx over>
where: 324
<check_conv start-
-converged or restart or maxiter>
where: 349
---last---
---17th iter---
<cal_grad start-
where: 291
hpsi = 
-2.31172 -3.24284 -4.64933 -2.76889 -6.33802 -7.78263 -4.59391 -6.92402 -1.38298 -5.40422 
-2.29602 2.52816 0.656824 0.579601 1.67699 -0.534129 -2.23795 1.20339 -0.69102 -0.876528 
0 0 0 0 0 0 0 0 0 0 
0 0 0 0 0 0 0 0 0 0 
spsi = 
-0.799438 5.79334 5.30857 7.34133 5.72635 1.10279 7.2053 5.42416 4.49939 -1.32207 
-0.73757 4.77431 6.6396 4.75177 0.195226 7.95635 -0.22972 2.94336 -1.63251 1.417 
0.0466061 -0.0827526 -0.207765 0.243505 0.477814 -0.445367 0.033926 0.151202 0.329281 0.0822127 
-0.290014 0.0401269 0.096929 -0.0694555 -0.0302951 0.313501 0.115412 0.198627 -0.156863 0.0174773 
->before basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 540
basis = 
0.0743415 0.0921699 0.292198 0.144194 0.38534 0.454413 0.256685 0.334221 0.134521 0.317372 
0.431914 -0.391618 0.0132193 0.0510576 -0.181717 0.0859217 0.269657 -0.066019 0.144831 0.0284743 
-2.30955 -3.2435 -4.64851 -2.76995 -6.33997 -7.78408 -4.59046 -6.92567 -1.38365 -5.40429 
-2.30077 2.52149 0.647259 0.573905 1.66395 -0.550141 -2.2474 1.18914 -0.693865 -0.887646 
basis[nbase] = 
-2.30955 -3.2435 -4.64851 -2.76995 -6.33997 -7.78408 -4.59046 -6.92567 -1.38365 -5.40429 
-2.30077 2.52149 0.647259 0.573905 1.66395 -0.550141 -2.2474 1.18914 -0.693865 -0.887646 
spsi = 
-0.799438 5.79334 5.30857 7.34133 5.72635 1.10279 7.2053 5.42416 4.49939 -1.32207 
-0.73757 4.77431 6.6396 4.75177 0.195226 7.95635 -0.22972 2.94336 -1.63251 1.417 
0.0466061 -0.0827526 -0.207765 0.243505 0.477814 -0.445367 0.033926 0.151202 0.329281 0.0822127 
-0.290014 0.0401269 0.096929 -0.0694555 -0.0302951 0.313501 0.115412 0.198627 -0.156863 0.0174773 
vc_ev_vector = 
36.66 -0.0191157 
0.0275802 13.4056 
->after basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 578
basis = 
0.0743415 0.0921699 0.292198 0.144194 0.38534 0.454413 0.256685 0.334221 0.134521 0.317372 
0.431914 -0.391618 0.0132193 0.0510576 -0.181717 0.0859217 0.269657 -0.066019 0.144831 0.0284743 
-31.6043 208.952 189.806 266.246 203.548 32.4861 259.656 191.926 163.649 -53.836 
-12.2104 66.6837 89.8013 64.4766 4.439 106.14 -5.12821 40.7962 -22.4546 18.0716 
spsi = 
-0.799438 5.79334 5.30857 7.34133 5.72635 1.10279 7.2053 5.42416 4.49939 -1.32207 
-0.73757 4.77431 6.6396 4.75177 0.195226 7.95635 -0.22972 2.94336 -1.63251 1.417 
0.0466061 -0.0827526 -0.207765 0.243505 0.477814 -0.445367 0.033926 0.151202 0.329281 0.0822127 
-0.290014 0.0401269 0.096929 -0.0694555 -0.0302951 0.313501 0.115412 0.198627 -0.156863 0.0174773 
vc_ev_vector = 
36.66 -0.0191157 
0.0275802 13.4056 
->planSchmidtOrth in cal_grad<
where: 630
basis = 
0.0743415 0.0921699 0.292198 0.144194 0.38534 0.454413 0.256685 0.334221 0.134521 0.317372 
0.431914 -0.391618 0.0132193 0.0510576 -0.181717 0.0859217 0.269657 -0.066019 0.144831 0.0284743 
-31.6043 208.952 189.806 266.246 203.548 32.4861 259.656 191.926 163.649 -53.836 
-12.2104 66.6837 89.8013 64.4766 4.439 106.14 -5.12821 40.7962 -22.4546 18.0716 
spsi = 
-0.799438 5.79334 5.30857 7.34133 5.72635 1.10279 7.2053 5.42416 4.49939 -1.32207 
-0.73757 4.77431 6.6396 4.75177 0.195226 7.95635 -0.22972 2.94336 -1.63251 1.417 
0.0466061 -0.0827526 -0.207765 0.243505 0.477814 -0.445367 0.033926 0.151202 0.329281 0.0822127 
-0.290014 0.0401269 0.096929 -0.0694555 -0.0302951 0.313501 0.115412 0.198627 -0.156863 0.0174773 
->just before SchmidtOrth in cal_grad<
where: 678
basis = 
0.0743415 0.0921699 0.292198 0.144194 0.38534 0.454413 0.256685 0.334221 0.134521 0.317372 
0.431914 -0.391618 0.0132193 0.0510576 -0.181717 0.0859217 0.269657 -0.066019 0.144831 0.0284743 
-31.6043 208.952 189.806 266.246 203.548 32.4861 259.656 191.926 163.649 -53.836 
-12.2104 66.6837 89.8013 64.4766 4.439 106.14 -5.12821 40.7962 -22.4546 18.0716 
spsi = 
-0.799438 5.79334 5.30857 7.34133 5.72635 1.10279 7.2053 5.42416 4.49939 -1.32207 
-0.73757 4.77431 6.6396 4.75177 0.195226 7.95635 -0.22972 2.94336 -1.63251 1.417 
-31.6043 208.952 189.806 266.246 203.548 32.4861 259.656 191.926 163.649 -53.836 
-12.2104 66.6837 89.8013 64.4766 4.439 106.14 -5.12821 40.7962 -22.4546 18.0716 
->after SchmidtOrth in cal_elem<
where: 710
basis = 
0.0743415 0.0921699 0.292198 0.144194 0.38534 0.454413 0.256685 0.334221 0.134521 0.317372 
0.431914 -0.391618 0.0132193 0.0510576 -0.181717 0.0859217 0.269657 -0.066019 0.144831 0.0284743 
-0.0874419 0.318499 -0.0989386 0.243991 0.244778 -0.179919 0.0598107 0.0691476 0.0992147 -0.331493 
-0.0351069 0.090191 0.198109 0.247784 -0.264312 0.404483 -0.378496 0.0336412 -0.175362 0.0512027 
spsi = 
-0.799438 5.79334 5.30857 7.34133 5.72635 1.10279 7.2053 5.42416 4.49939 -1.32207 
-0.73757 4.77431 6.6396 4.75177 0.195226 7.95635 -0.22972 2.94336 -1.63251 1.417 
-0.0874419 0.318499 -0.0989386 0.243991 0.244778 -0.179919 0.0598107 0.0691476 0.0992147 -0.331493 
-0.0351069 0.090191 0.198109 0.247784 -0.264312 0.404483 -0.378496 0.0336412 -0.175362 0.0512027 
-cal_grad over>
where: 312
<cal_elem start-
-cal_elem over>
where: 318
<diag_zhegvx start-
-diag_zhegvx over>
where: 324
<check_conv start-
-converged or restart or maxiter>
where: 349
---last---
---18th iter---
<cal_grad start-
where: 291
hpsi = 
-2.31113 -3.24028 -4.64661 -2.76767 -6.33489 -7.7798 -4.59183 -6.92078 -1.38292 -5.40222 
-1.21492 2.79842 1.56826 -0.125492 0.59068 -1.91997 -0.0606653 0.216933 -1.47331 -1.21303 
0 0 0 0 0 0 0 0 0 0 
0 0 0 0 0 0 0 0 0 0 
spsi = 
-0.275088 7.24501 7.64303 3.02403 3.93828 12.6451 7.56069 2.85337 0.199771 -0.190332 
-1.09228 1.7375 3.50075 5.12231 7.71016 6.97217 1.89537 6.89258 0.973765 2.69019 
-0.0874419 0.318499 -0.0989386 0.243991 0.244778 -0.179919 0.0598107 0.0691476 0.0992147 -0.331493 
-0.0351069 0.090191 0.198109 0.247784 -0.264312 0.404483 -0.378496 0.0336412 -0.175362 0.0512027 
->before basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 540
basis = 
0.0770882 0.101681 0.301798 0.153805 0.385774 0.452426 0.25194 0.328355 0.132901 0.309016 
0.296585 -0.37125 -0.141352 0.0882968 -0.0790964 0.168597 0.0197915 0.00267023 0.214301 0.0546577 
-2.31108 -3.23935 -4.64579 -2.76797 -6.33514 -7.78091 -4.59102 -6.92109 -1.38365 -5.40271 
0 0 0 0 0 0 0 0 0 0 
basis[nbase] = 
-2.31108 -3.23935 -4.64579 -2.76797 -6.33514 -7.78091 -4.59102 -6.92109 -1.38365 -5.40271 
0 0 0 0 0 0 0 0 0 0 
spsi = 
-0.275088 7.24501 7.64303 3.02403 3.93828 12.6451 7.56069 2.85337 0.199771 -0.190332 
-1.09228 1.7375 3.50075 5.12231 7.71016 6.97217 1.89537 6.89258 0.973765 2.69019 
-0.0874419 0.318499 -0.0989386 0.243991 0.244778 -0.179919 0.0598107 0.0691476 0.0992147 -0.331493 
-0.0351069 0.090191 0.198109 0.247784 -0.264312 0.404483 -0.378496 0.0336412 -0.175362 0.0512027 
vc_ev_vector = 
36.6936 0.0124714 
->after basis[nbase] = (H - lambda * S) * psi_new in cal_grad<
where: 578
basis = 
0.0770882 0.101681 0.301798 0.153805 0.385774 0.452426 0.25194 0.328355 0.132901 0.309016 
0.296585 -0.37125 -0.141352 0.0882968 -0.0790964 0.168597 0.0197915 0.00267023 0.214301 0.0546577 
-12.4266 262.614 275.829 108.211 138.259 456.289 272.839 97.8633 5.94561 -12.3394 
0 0 0 0 0 0 0 0 0 0 
spsi = 
-0.275088 7.24501 7.64303 3.02403 3.93828 12.6451 7.56069 2.85337 0.199771 -0.190332 
-1.09228 1.7375 3.50075 5.12231 7.71016 6.97217 1.89537 6.89258 0.973765 2.69019 
-0.0874419 0.318499 -0.0989386 0.243991 0.244778 -0.179919 0.0598107 0.0691476 0.0992147 -0.331493 
-0.0351069 0.090191 0.198109 0.247784 -0.264312 0.404483 -0.378496 0.0336412 -0.175362 0.0512027 
vc_ev_vector = 
36.6936 0.0124714 
->planSchmidtOrth in cal_grad<
where: 630
basis = 
0.0770882 0.101681 0.301798 0.153805 0.385774 0.452426 0.25194 0.328355 0.132901 0.309016 
0.296585 -0.37125 -0.141352 0.0882968 -0.0790964 0.168597 0.0197915 0.00267023 0.214301 0.0546577 
-12.4266 262.614 275.829 108.211 138.259 456.289 272.839 97.8633 5.94561 -12.3394 
0 0 0 0 0 0 0 0 0 0 
spsi = 
-0.275088 7.24501 7.64303 3.02403 3.93828 12.6451 7.56069 2.85337 0.199771 -0.190332 
-1.09228 1.7375 3.50075 5.12231 7.71016 6.97217 1.89537 6.89258 0.973765 2.69019 
-0.0874419 0.318499 -0.0989386 0.243991 0.244778 -0.179919 0.0598107 0.0691476 0.0992147 -0.331493 
-0.0351069 0.090191 0.198109 0.247784 -0.264312 0.404483 -0.378496 0.0336412 -0.175362 0.0512027 
->just before SchmidtOrth in cal_grad<
where: 678
basis = 
0.0770882 0.101681 0.301798 0.153805 0.385774 0.452426 0.25194 0.328355 0.132901 0.309016 
0.296585 -0.37125 -0.141352 0.0882968 -0.0790964 0.168597 0.0197915 0.00267023 0.214301 0.0546577 
-12.4266 262.614 275.829 108.211 138.259 456.289 272.839 97.8633 5.94561 -12.3394 
0 0 0 0 0 0 0 0 0 0 
spsi = 
-0.275088 7.24501 7.64303 3.02403 3.93828 12.6451 7.56069 2.85337 0.199771 -0.190332 
-1.09228 1.7375 3.50075 5.12231 7.71016 6.97217 1.89537 6.89258 0.973765 2.69019 
-12.4266 262.614 275.829 108.211 138.259 456.289 272.839 97.8633 5.94561 -12.3394 
-0.0351069 0.090191 0.198109 0.247784 -0.264312 0.404483 -0.378496 0.0336412 -0.175362 0.0512027 
->after SchmidtOrth in cal_elem<
where: 710
basis = 
0.0770882 0.101681 0.301798 0.153805 0.385774 0.452426 0.25194 0.328355 0.132901 0.309016 
0.296585 -0.37125 -0.141352 0.0882968 -0.0790964 0.168597 0.0197915 0.00267023 0.214301 0.0546577 
-0.1571 0.344957 0.145173 0.0974418 -0.234685 0.320868 0.181832 -0.174997 -0.0608036 -0.398828 
0 0 0 0 0 0 0 0 0 0 
spsi = 
-0.275088 7.24501 7.64303 3.02403 3.93828 12.6451 7.56069 2.85337 0.199771 -0.190332 
-1.09228 1.7375 3.50075 5.12231 7.71016 6.97217 1.89537 6.89258 0.973765 2.69019 
-0.1571 0.344957 0.145173 0.0974418 -0.234685 0.320868 0.181832 -0.174997 -0.0608036 -0.398828 
-0.0351069 0.090191 0.198109 0.247784 -0.264312 0.404483 -0.378496 0.0336412 -0.175362 0.0512027 
-cal_grad over>
where: 312
<cal_elem start-
-cal_elem over>
where: 318
<diag_zhegvx start-
-diag_zhegvx over>
where: 324
<check_conv start-
-converged or restart or maxiter>
where: 349
---last---
sum_iter: 18
eigenvalues:
-36.694 -13.4147 
eigenvectors:
0.0776068 0.100961 0.301045 0.153636 0.387125 0.451182 0.251507 0.329168 0.133175 0.309876 
-0.111324 -0.126576 -0.327607 0.0926628 0.126991 0.233497 -0.416084 0.1196 0.204785 0.069836