Dear all, I'm trying to calculate GaAs band structure with spin orbit coupling (SOC), but am sorry that I'm relatively a novice about density functional theory. I still don't get the right band structure of GaAs. Could you please help me correct my mistakes?
The problem is that SOC didn't make difference in the band structure plot of GaAs. As you see in the attached ps files, "gaas_bands.ps" with SOC is quite the same to the band structure plot without SOC. I plotted those bands along L - Gamma - X path and guess that the Fermi level is around 7.0 eV. I did this band calculation using the attached input files like the following. $ pw.x < gaas.scf.david.in > gaas.scf.david.out $ pw.x < gaas.bands.david.in > gaas.bands.david.out $ bands.x < gaas.post.bands.in > gaas.post.bands.out $ plotband.x < gaas.plotband.in > gaas.plotband.out Probably I miss some important parameters to deal with SOC, but I cannot figure it out from the documents in the network. So I'd be grateful if you tell me about my possible mistakes or give me any advice. with my best regards, Masa Masakatsu ITO Green Nanoelectronics Collaborative Research Center National Institute of Advanced Industrial Science and Technology (AIST) -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140313/593424e2/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: gaas_bands.ps Type: application/postscript Size: 81865 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140313/593424e2/attachment.ps -------------- next part -------------- &control calculation = 'scf' restart_mode='from_scratch', prefix='gaas', pseudo_dir = '/home/mito/espresso-5.0.2/pseudo', outdir='./temp' / &system ibrav= 2, celldm(1) =10.6827, nat= 2, ntyp= 2, ecutwfc =80.0, noncolin = .true., lspinorb=.true., starting_magnetization(1)=0.0, input_dft = 'PBE' / &electrons diagonalization='david' mixing_mode = 'plain' mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES Ga 69.72 Ga.pbe-dn-kjpaw_psl.0.2.UPF As 74.92 As.pbe-n-kjpaw_psl.0.2.UPF ATOMIC_POSITIONS Ga 0.00 0.00 0.00 As 0.25 0.25 0.25 K_POINTS {automatic} 6 6 6 1 1 1 -------------- next part -------------- &control calculation='bands' pseudo_dir = '/home/mito/espresso-5.0.2/pseudo', outdir='./temp', prefix='gaas' verbosity='high' / &system ibrav= 2, celldm(1) =10.6827, nat= 2, ntyp= 2, ecutwfc =80.0, nbnd = 30, noncolin = .true., lspinorb=.true., starting_magnetization(1)=0.0, input_dft = 'PBE' / &electrons diagonalization='david' / ATOMIC_SPECIES Ga 69.72 Ga.pbe-dn-kjpaw_psl.0.2.UPF As 74.92 As.pbe-n-kjpaw_psl.0.2.UPF ATOMIC_POSITIONS Ga 0.00 0.00 0.00 As 0.25 0.25 0.25 K_POINTS 51 0.500000 0.500000 0.500000 1.0 0.480000 0.480000 0.480000 1.0 0.460000 0.460000 0.460000 1.0 0.440000 0.440000 0.440000 1.0 0.420000 0.420000 0.420000 1.0 0.400000 0.400000 0.400000 1.0 0.380000 0.380000 0.380000 1.0 0.360000 0.360000 0.360000 1.0 0.340000 0.340000 0.340000 1.0 0.320000 0.320000 0.320000 1.0 0.300000 0.300000 0.300000 1.0 0.280000 0.280000 0.280000 1.0 0.260000 0.260000 0.260000 1.0 0.240000 0.240000 0.240000 1.0 0.220000 0.220000 0.220000 1.0 0.200000 0.200000 0.200000 1.0 0.180000 0.180000 0.180000 1.0 0.160000 0.160000 0.160000 1.0 0.140000 0.140000 0.140000 1.0 0.120000 0.120000 0.120000 1.0 0.100000 0.100000 0.100000 1.0 0.080000 0.080000 0.080000 1.0 0.060000 0.060000 0.060000 1.0 0.040000 0.040000 0.040000 1.0 0.020000 0.020000 0.020000 1.0 0.000000 0.000000 0.000000 1.0 0.020000 0.000000 0.020000 1.0 0.040000 0.000000 0.040000 1.0 0.060000 0.000000 0.060000 1.0 0.080000 0.000000 0.080000 1.0 0.100000 0.000000 0.100000 1.0 0.120000 0.000000 0.120000 1.0 0.140000 0.000000 0.140000 1.0 0.160000 0.000000 0.160000 1.0 0.180000 0.000000 0.180000 1.0 0.200000 0.000000 0.200000 1.0 0.220000 0.000000 0.220000 1.0 0.240000 0.000000 0.240000 1.0 0.260000 0.000000 0.260000 1.0 0.280000 0.000000 0.280000 1.0 0.300000 0.000000 0.300000 1.0 0.320000 0.000000 0.320000 1.0 0.340000 0.000000 0.340000 1.0 0.360000 0.000000 0.360000 1.0 0.380000 0.000000 0.380000 1.0 0.400000 0.000000 0.400000 1.0 0.420000 0.000000 0.420000 1.0 0.440000 0.000000 0.440000 1.0 0.460000 0.000000 0.460000 1.0 0.480000 0.000000 0.480000 1.0 0.500000 0.000000 0.500000 1.0 -------------- next part -------------- Program PWSCF v.5.0.2 (svn rev. 9656) starts on 13Mar2014 at 10:47:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org";, in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 40 processors R & G space division: proc/nbgrp/npool/nimage = 40 Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from standard input IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE ( 1 4 3 4 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want file Ga.pbe-dn-kjpaw_psl.0.2.UPF: wavefunction(s) 4S 3D renormalized Message from routine setup: At least one non s.o. pseudo Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 31 9 738 738 119 Max 32 32 10 742 742 123 Sum 1261 1261 379 29603 29603 4813 bravais-lattice index = 2 lattice parameter (alat) = 10.6827 a.u. unit-cell volume = 304.7776 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0) EXX-fraction = 0.00 Non magnetic calculation with spin-orbit celldm(1)= 10.682700 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Ga read from file: /home/mito/espresso-5.0.2/pseudo/Ga.pbe-dn-kjpaw_psl.0.2.UPF MD5 check sum: 5f391ec2d6164a6cbafefcd1a4b12453 Pseudo is Projector augmented-wave + core cor, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: BESSEL Using radial grid of 1205 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for As read from file: /home/mito/espresso-5.0.2/pseudo/As.pbe-n-kjpaw_psl.0.2.UPF MD5 check sum: 92d01df2a4d18767ffee083d23ecaa3e Pseudo is Projector augmented-wave + core cor, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1209 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ga 13.00 69.72000 Ga( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Ga tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 28 cart. coord. in units 2pi/alat k( 1) = ( -0.0833333 0.0833333 0.0833333), wk = 0.0092593 k( 2) = ( -0.2500000 0.2500000 -0.0833333), wk = 0.0277778 k( 3) = ( -0.4166667 0.4166667 -0.2500000), wk = 0.0277778 k( 4) = ( 0.4166667 -0.4166667 0.5833333), wk = 0.0277778 k( 5) = ( 0.2500000 -0.2500000 0.4166667), wk = 0.0277778 k( 6) = ( 0.0833333 -0.0833333 0.2500000), wk = 0.0277778 k( 7) = ( -0.0833333 0.4166667 0.0833333), wk = 0.0277778 k( 8) = ( -0.2500000 0.5833333 -0.0833333), wk = 0.0555556 k( 9) = ( 0.5833333 -0.2500000 0.7500000), wk = 0.0555556 k( 10) = ( 0.4166667 -0.0833333 0.5833333), wk = 0.0555556 k( 11) = ( 0.2500000 0.0833333 0.4166667), wk = 0.0555556 k( 12) = ( -0.0833333 0.7500000 0.0833333), wk = 0.0277778 k( 13) = ( 0.7500000 -0.0833333 0.9166667), wk = 0.0555556 k( 14) = ( 0.5833333 0.0833333 0.7500000), wk = 0.0555556 k( 15) = ( 0.4166667 0.2500000 0.5833333), wk = 0.0555556 k( 16) = ( -0.0833333 -0.9166667 0.0833333), wk = 0.0277778 k( 17) = ( -0.2500000 -0.7500000 -0.0833333), wk = 0.0555556 k( 18) = ( -0.0833333 -0.5833333 0.0833333), wk = 0.0277778 k( 19) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0092593 k( 20) = ( -0.4166667 0.4166667 0.0833333), wk = 0.0277778 k( 21) = ( 0.4166667 -0.4166667 0.9166667), wk = 0.0277778 k( 22) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0277778 k( 23) = ( -0.2500000 0.5833333 0.2500000), wk = 0.0277778 k( 24) = ( 0.5833333 -0.2500000 1.0833333), wk = 0.0555556 k( 25) = ( 0.4166667 -0.0833333 0.9166667), wk = 0.0555556 k( 26) = ( -0.2500000 -1.0833333 0.2500000), wk = 0.0277778 k( 27) = ( -0.4166667 0.4166667 0.4166667), wk = 0.0092593 k( 28) = ( 0.4166667 -0.4166667 1.2500000), wk = 0.0277778 Dense grid: 29603 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 188, 18) NL pseudopotentials 0.04 Mb ( 94, 26) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 739) G-vector shells 0.00 Mb ( 265) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 188, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each <psi_i|beta_j> matrix 0.01 Mb ( 26, 2, 18) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 17.99681, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 7.6 secs per-process dynamical memory: 15.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.80E-04, avg # of iterations = 2.0 total cpu time spent up to now is 22.8 secs total energy = -453.95630917 Ry Harris-Foulkes estimate = -453.97899148 Ry estimated scf accuracy < 0.05041750 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-04, avg # of iterations = 2.6 total cpu time spent up to now is 33.2 secs total energy = -453.96433391 Ry Harris-Foulkes estimate = -453.96954079 Ry estimated scf accuracy < 0.00985509 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-05, avg # of iterations = 2.1 total cpu time spent up to now is 43.0 secs total energy = -453.96642296 Ry Harris-Foulkes estimate = -453.96688363 Ry estimated scf accuracy < 0.00098487 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-06, avg # of iterations = 2.0 total cpu time spent up to now is 52.5 secs total energy = -453.96665169 Ry Harris-Foulkes estimate = -453.96671326 Ry estimated scf accuracy < 0.00011334 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-07, avg # of iterations = 2.0 total cpu time spent up to now is 62.1 secs total energy = -453.96667874 Ry Harris-Foulkes estimate = -453.96667829 Ry estimated scf accuracy < 0.00000101 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-09, avg # of iterations = 3.2 total cpu time spent up to now is 74.0 secs total energy = -453.96667932 Ry Harris-Foulkes estimate = -453.96667970 Ry estimated scf accuracy < 0.00000075 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-09, avg # of iterations = 2.0 total cpu time spent up to now is 83.1 secs total energy = -453.96667942 Ry Harris-Foulkes estimate = -453.96667943 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 3.1 total cpu time spent up to now is 94.8 secs End of self-consistent calculation k =-0.0833 0.0833 0.0833 ( 3701 PWs) bands (ev): -7.1940 -7.1940 -7.1862 -7.1862 -7.1862 -7.1862 -7.1092 -7.1092 -7.1092 -7.1092 -5.0380 -5.0380 6.3994 6.3994 7.5021 7.5021 7.5021 7.5021 k =-0.2500 0.2500-0.0833 ( 3684 PWs) bands (ev): -7.2211 -7.2211 -7.1798 -7.1798 -7.1769 -7.1769 -7.1109 -7.1109 -7.1075 -7.1075 -4.6212 -4.6212 4.2986 4.2986 6.4101 6.4101 7.2849 7.2849 k =-0.4167 0.4167-0.2500 ( 3692 PWs) bands (ev): -7.2559 -7.2559 -7.1699 -7.1699 -7.1691 -7.1691 -7.1085 -7.1085 -7.1056 -7.1056 -3.7616 -3.7616 1.8918 1.8918 5.8636 5.8636 6.6785 6.6785 k = 0.4167-0.4167 0.5833 ( 3689 PWs) bands (ev): -7.2672 -7.2672 -7.1677 -7.1677 -7.1663 -7.1663 -7.1067 -7.1067 -7.1042 -7.1042 -3.3263 -3.3263 1.0382 1.0382 5.8774 5.8774 6.3233 6.3233 k = 0.2500-0.2500 0.4167 ( 3686 PWs) bands (ev): -7.2466 -7.2466 -7.1724 -7.1724 -7.1702 -7.1702 -7.1112 -7.1112 -7.1050 -7.1050 -4.0663 -4.0663 2.6025 2.6025 6.3654 6.3654 6.4264 6.4264 k = 0.0833-0.0833 0.2500 ( 3685 PWs) bands (ev): -7.2108 -7.2108 -7.1812 -7.1812 -7.1804 -7.1804 -7.1116 -7.1116 -7.1073 -7.1073 -4.8250 -4.8250 5.2205 5.2205 6.9583 6.9583 7.0431 7.0431 k =-0.0833 0.4167 0.0833 ( 3674 PWs) bands (ev): -7.2373 -7.2373 -7.1710 -7.1710 -7.1701 -7.1701 -7.1166 -7.1166 -7.1041 -7.1041 -4.4170 -4.4170 3.9655 3.9655 6.2159 6.2159 6.2706 6.2706 k =-0.2500 0.5833-0.0833 ( 3678 PWs) bands (ev): -7.2635 -7.2635 -7.1629 -7.1629 -7.1591 -7.1591 -7.1191 -7.1191 -7.1018 -7.1018 -3.7017 -3.7017 2.3548 2.3548 5.0117 5.0117 5.8764 5.8764 k = 0.5833-0.2500 0.7500 ( 3677 PWs) bands (ev): -7.2751 -7.2751 -7.1623 -7.1623 -7.1550 -7.1550 -7.1142 -7.1142 -7.1039 -7.1039 -3.0247 -3.0247 1.1452 1.1452 4.3721 4.3721 5.6705 5.6705 k = 0.4167-0.0833 0.5833 ( 3682 PWs) bands (ev): -7.2659 -7.2659 -7.1648 -7.1648 -7.1597 -7.1597 -7.1136 -7.1136 -7.1052 -7.1052 -3.4321 -3.4321 1.8366 1.8366 4.4119 4.4119 6.1128 6.1128 k = 0.2500 0.0833 0.4167 ( 3686 PWs) bands (ev): -7.2415 -7.2415 -7.1724 -7.1724 -7.1698 -7.1698 -7.1140 -7.1140 -7.1049 -7.1049 -4.2329 -4.2329 3.2957 3.2957 5.6745 5.6745 6.7033 6.7033 k =-0.0833 0.7500 0.0833 ( 3678 PWs) bands (ev): -7.2842 -7.2842 -7.1480 -7.1480 -7.1468 -7.1468 -7.1287 -7.1287 -7.0975 -7.0975 -3.2091 -3.2091 1.6616 1.6616 4.9607 4.9607 5.2314 5.2314 k = 0.7500-0.0833 0.9167 ( 3688 PWs) bands (ev): -7.2901 -7.2901 -7.1488 -7.1488 -7.1427 -7.1427 -7.1265 -7.1265 -7.0989 -7.0989 -2.6684 -2.6684 0.9681 0.9681 4.2236 4.2236 4.8942 4.8942 k = 0.5833 0.0833 0.7500 ( 3685 PWs) bands (ev): -7.2798 -7.2798 -7.1590 -7.1590 -7.1493 -7.1493 -7.1168 -7.1168 -7.1047 -7.1047 -2.8103 -2.8103 1.1279 1.1279 3.7725 3.7725 5.4136 5.4136 k = 0.4167 0.2500 0.5833 ( 3689 PWs) bands (ev): -7.2665 -7.2665 -7.1664 -7.1664 -7.1630 -7.1630 -7.1105 -7.1105 -7.1042 -7.1042 -3.3807 -3.3807 1.3827 1.3827 5.1690 5.1690 6.1834 6.1834 k =-0.0833-0.9167 0.0833 ( 3682 PWs) bands (ev): -7.2952 -7.2952 -7.1419 -7.1419 -7.1402 -7.1402 -7.1319 -7.1319 -7.0960 -7.0960 -2.6976 -2.6976 0.9208 0.9208 4.6933 4.6933 5.0068 5.0068 k =-0.2500-0.7500-0.0833 ( 3682 PWs) bands (ev): -7.2808 -7.2808 -7.1542 -7.1542 -7.1487 -7.1487 -7.1239 -7.1239 -7.0997 -7.0997 -3.1145 -3.1145 1.5272 1.5272 4.5063 4.5063 5.2274 5.2274 k =-0.0833-0.5833 0.0833 ( 3667 PWs) bands (ev): -7.2638 -7.2638 -7.1587 -7.1587 -7.1578 -7.1578 -7.1229 -7.1229 -7.1005 -7.1005 -3.8515 -3.8515 2.7500 2.7500 5.4819 5.4819 5.6654 5.6654 k =-0.2500 0.2500 0.2500 ( 3693 PWs) bands (ev): -7.2303 -7.2303 -7.1766 -7.1766 -7.1766 -7.1766 -7.1085 -7.1085 -7.1085 -7.1085 -4.4290 -4.4290 3.4676 3.4676 6.9348 6.9348 6.9348 6.9348 k =-0.4167 0.4167 0.0833 ( 3689 PWs) bands (ev): -7.2520 -7.2520 -7.1691 -7.1691 -7.1679 -7.1679 -7.1113 -7.1113 -7.1065 -7.1065 -3.8877 -3.8877 2.5190 2.5190 4.9854 4.9854 6.7531 6.7531 k = 0.4167-0.4167 0.9167 ( 3688 PWs) bands (ev): -7.2723 -7.2723 -7.1620 -7.1620 -7.1569 -7.1569 -7.1114 -7.1114 -7.1077 -7.1077 -3.1049 -3.1049 1.3989 1.3989 3.9538 3.9538 6.0239 6.0239 k = 0.2500-0.2500 0.7500 ( 3685 PWs) bands (ev): -7.2781 -7.2781 -7.1576 -7.1576 -7.1524 -7.1524 -7.1197 -7.1197 -7.1011 -7.1011 -3.0706 -3.0706 1.3321 1.3321 4.3699 4.3699 5.5696 5.5696 k =-0.2500 0.5833 0.2500 ( 3682 PWs) bands (ev): -7.2642 -7.2642 -7.1651 -7.1651 -7.1615 -7.1615 -7.1154 -7.1154 -7.1022 -7.1022 -3.5817 -3.5817 1.8767 1.8767 5.3058 5.3058 5.9372 5.9372 k = 0.5833-0.2500 1.0833 ( 3688 PWs) bands (ev): -7.2778 -7.2778 -7.1602 -7.1602 -7.1499 -7.1499 -7.1178 -7.1178 -7.1036 -7.1036 -2.9616 -2.9616 1.3160 1.3160 4.0510 4.0510 5.2639 5.2639 k = 0.4167-0.0833 0.9167 ( 3688 PWs) bands (ev): -7.2845 -7.2845 -7.1566 -7.1566 -7.1441 -7.1441 -7.1203 -7.1203 -7.1032 -7.1032 -2.6385 -2.6385 1.0172 1.0172 3.9302 3.9302 4.6628 4.6628 k =-0.2500-1.0833 0.2500 ( 3680 PWs) bands (ev): -7.2856 -7.2856 -7.1529 -7.1529 -7.1463 -7.1463 -7.1224 -7.1224 -7.1013 -7.1013 -2.7101 -2.7101 1.0161 1.0161 3.8181 3.8181 5.3750 5.3750 k =-0.4167 0.4167 0.4167 ( 3699 PWs) bands (ev): -7.2618 -7.2618 -7.1694 -7.1694 -7.1694 -7.1694 -7.1053 -7.1053 -7.1053 -7.1053 -3.5492 -3.5492 1.3171 1.3171 6.5257 6.5257 6.5257 6.5257 k = 0.4167-0.4167 1.2500 ( 3685 PWs) bands (ev): -7.2707 -7.2707 -7.1646 -7.1646 -7.1612 -7.1612 -7.1093 -7.1093 -7.1056 -7.1056 -3.1710 -3.1710 1.1184 1.1184 4.7827 4.7827 6.1352 6.1352 ! total energy = -453.96667943 Ry Harris-Foulkes estimate = -453.96667943 Ry estimated scf accuracy < 2.4E-10 Ry total all-electron energy = -8410.098701 Ry The total energy is the sum of the following terms: one-electron contribution = -120.23899283 Ry hartree contribution = 45.04782354 Ry xc contribution = -50.87688062 Ry ewald contribution = -93.02095149 Ry one-center paw contrib. = -234.87767803 Ry convergence has been achieved in 8 iterations Writing output data file gaas.save init_run : 3.54s CPU 6.52s WALL ( 1 calls) electrons : 32.47s CPU 87.19s WALL ( 1 calls) Called by init_run: wfcinit : 1.48s CPU 3.88s WALL ( 1 calls) potinit : 0.63s CPU 0.98s WALL ( 1 calls) Called by electrons: c_bands : 18.83s CPU 61.18s WALL ( 9 calls) sum_band : 2.95s CPU 10.59s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.12s WALL ( 9 calls) newd : 0.05s CPU 0.06s WALL ( 9 calls) mix_rho : 0.29s CPU 0.33s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 532 calls) cegterg : 18.65s CPU 60.58s WALL ( 252 calls) Called by *egterg: h_psi : 17.85s CPU 61.53s WALL ( 858 calls) s_psi : 0.12s CPU 0.15s WALL ( 858 calls) g_psi : 0.03s CPU 0.03s WALL ( 578 calls) cdiaghg : 0.80s CPU 0.94s WALL ( 802 calls) Called by h_psi: add_vuspsi : 0.10s CPU 0.12s WALL ( 858 calls) General routines calbec : 0.59s CPU 0.70s WALL ( 1110 calls) fft : 0.07s CPU 0.22s WALL ( 173 calls) fftw : 19.25s CPU 70.19s WALL ( 60916 calls) davcio : 0.02s CPU 0.45s WALL ( 784 calls) Parallel routines fft_scatter : 12.40s CPU 61.58s WALL ( 61089 calls) PAW routines PAW_pot : 10.85s CPU 15.74s WALL ( 9 calls) PAW_ddot : 0.26s CPU 0.27s WALL ( 86 calls) PAW_symme : 0.01s CPU 0.01s WALL ( 18 calls) PWSCF : 0m37.21s CPU 1m35.62s WALL This run was terminated on: 10:48:45 13Mar2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= -------------- next part -------------- &bands prefix = 'gaas' outdir = './temp' filband = 'gaas_bands.dat' lsym=.true., / -------------- next part -------------- gaas_bands.dat -8.0, +15.0 gaas_bands.xmgr gaas_bands.ps 0.0 1.0, 0.0
