[QE-users] vc-relax produces weird result with PAW pseudopotentials
mkondrin
mkondrin at hppi.troitsk.ru
Thu Sep 24 09:39:59 CEST 2020
Dear developers and users,
I have encountered strange results while trying to relax simple
sphalerite structure of ZnSe using PAW pseudopotentials from official
site. I am starting from experimental lattice constant at zero pressure
but the calculated stress was large and negative. The subsequent
calculation converges to zero pressure but the final step also produces
the large negative stress.
$grep stress bulk1.out
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -368.58
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 112.26
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 23.80
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -3.11
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 3.52
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -5.37
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 2.61
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -0.40
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -268.92
I have also tried ONCV pseudopotential (with larger cutoffs 70 Ry of
course) and the result is quite different -- the calculated total stress
is small (22 kbar) and it rapidly and monotonically converges to zero.
I am using QE-6.4.
Sincerely yours,
M. V. Kondrin
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Program PWSCF v.6.4 starts on 24Sep2020 at 10:13:18
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 8 processors
R & G space division: proc/nbgrp/npool/nimage = 8
Waiting for input...
Reading input from standard input
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
Message from routine volume:
axis vectors are left-handed
file Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4S 3D renormalized
file Se.pbe-dn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4S 4P 3D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 147 79 24 3351 1309 227
Max 148 80 25 3352 1312 230
Sum 1177 637 199 26813 10489 1837
bravais-lattice index = 0
lattice parameter (alat) = 10.7100 a.u.
unit-cell volume = 307.1222 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 28.00
number of Kohn-Sham states= 18
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 300.0000 Ry
convergence threshold = 1.0E-05
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
nstep = 50
celldm(1)= 10.710023 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 0.500000 0.000000 )
a(2) = ( 0.500000 0.000000 0.500000 )
a(3) = ( 0.000000 0.500000 0.500000 )
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 Zn read from file:
../../../QE/pseudo/Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF
MD5 check sum: c608214d9520ac179f507641260889e3
Pseudo is Projector augmented-wave + core cor, Zval = 12.0
Generated using "atomic" code by A. Dal Corso v.6.2.2
Shape of augmentation charge: PSQ
Using radial grid of 1201 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 Se read from file:
../../../QE/pseudo/Se.pbe-dn-kjpaw_psl.1.0.0.UPF
MD5 check sum: ac240dd2bae32a30e0bf3a38df9c8785
Pseudo is Projector augmented-wave + core cor, Zval = 16.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1211 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
atomic species valence mass pseudopotential
Zn 12.00 65.38000 Zn( 1.00)
Se 16.00 78.96000 Se( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Zn tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Se tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 29 Methfessel-Paxton smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039063
k( 2) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
k( 3) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0312500
k( 4) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
k( 5) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0156250
k( 6) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0234375
k( 7) = ( -0.1250000 0.1250000 0.3750000), wk = 0.0937500
k( 8) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0937500
k( 9) = ( 0.6250000 -0.6250000 -0.3750000), wk = 0.0937500
k( 10) = ( 0.5000000 -0.5000000 -0.2500000), wk = 0.0937500
k( 11) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0937500
k( 12) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0468750
k( 13) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0234375
k( 14) = ( -0.1250000 0.1250000 0.6250000), wk = 0.0937500
k( 15) = ( 0.7500000 -0.7500000 -0.2500000), wk = 0.0937500
k( 16) = ( 0.6250000 -0.6250000 -0.1250000), wk = 0.0937500
k( 17) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0468750
k( 18) = ( 0.0000000 0.0000000 0.7500000), wk = 0.0234375
k( 19) = ( 0.8750000 -0.8750000 -0.1250000), wk = 0.0937500
k( 20) = ( 0.7500000 -0.7500000 0.0000000), wk = 0.0468750
k( 21) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0117188
k( 22) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0937500
k( 23) = ( 0.8750000 -0.6250000 -0.3750000), wk = 0.1875000
k( 24) = ( 0.7500000 -0.5000000 -0.2500000), wk = 0.0937500
k( 25) = ( 1.0000000 -0.7500000 -0.2500000), wk = 0.0937500
k( 26) = ( 0.8750000 -0.6250000 -0.1250000), wk = 0.1875000
k( 27) = ( 0.7500000 -0.5000000 0.0000000), wk = 0.0937500
k( 28) = ( 0.0000000 0.2500000 -1.0000000), wk = 0.0468750
k( 29) = ( 0.0000000 0.5000000 -1.0000000), wk = 0.0234375
Dense grid: 26813 G-vectors FFT dimensions: ( 45, 45, 45)
Smooth grid: 10489 G-vectors FFT dimensions: ( 32, 32, 32)
Estimated max dynamical RAM per process > 23.51 MB
Estimated total dynamical RAM > 188.07 MB
Check: negative core charge= -0.000003
Initial potential from superposition of free atoms
starting charge 27.99620, renormalised to 28.00000
Starting wfcs are 18 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 4.2 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.6
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.32E-04, avg # of iterations = 2.4
total cpu time spent up to now is 6.4 secs
total energy = -645.52730704 Ry
Harris-Foulkes estimate = -645.54811753 Ry
estimated scf accuracy < 0.03863848 Ry
iteration # 2 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.38E-04, avg # of iterations = 2.0
total cpu time spent up to now is 7.5 secs
total energy = -645.53233483 Ry
Harris-Foulkes estimate = -645.54018548 Ry
estimated scf accuracy < 0.01304264 Ry
iteration # 3 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.66E-05, avg # of iterations = 2.0
total cpu time spent up to now is 8.5 secs
total energy = -645.53607139 Ry
Harris-Foulkes estimate = -645.53759340 Ry
estimated scf accuracy < 0.00311172 Ry
iteration # 4 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.11E-05, avg # of iterations = 2.0
total cpu time spent up to now is 9.6 secs
total energy = -645.53678495 Ry
Harris-Foulkes estimate = -645.53681270 Ry
estimated scf accuracy < 0.00010301 Ry
iteration # 5 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.68E-07, avg # of iterations = 2.4
total cpu time spent up to now is 10.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev):
-40.6543 -40.6543 -40.6543 -40.6266 -40.6266 -6.7561 0.0362 0.0362
0.0362 0.4141 0.4141 6.5208 6.5208 6.5208 7.7830 12.3149
12.3149 12.3150
k =-0.1250 0.1250 0.1250 ( 1315 PWs) bands (ev):
-40.6209 -40.6119 -40.6119 -40.6025 -40.6025 -6.6555 0.0420 0.0523
0.0523 0.4128 0.4128 5.2000 6.3685 6.3685 8.7731 12.2564
12.5694 12.5694
k =-0.2500 0.2500 0.2500 ( 1329 PWs) bands (ev):
-40.6305 -40.6225 -40.6225 -40.6144 -40.6144 -6.3942 0.0877 0.0877
0.0946 0.4144 0.4144 3.4743 6.0426 6.0426 9.2473 12.9488
12.9488 13.0723
k =-0.3750 0.3750 0.3750 ( 1314 PWs) bands (ev):
-40.6249 -40.6249 -40.5953 -40.5953 -40.5935 -6.1006 0.1162 0.1162
0.2881 0.4253 0.4253 2.0336 5.7587 5.7587 9.1285 12.9652
12.9652 14.5304
k = 0.5000-0.5000-0.5000 ( 1308 PWs) bands (ev):
-40.6141 -40.6141 -40.6015 -40.5866 -40.5866 -5.9671 0.1254 0.1254
0.4332 0.4332 0.5727 1.2809 5.6500 5.6500 9.0446 12.8973
12.8973 15.0825
k = 0.0000 0.0000 0.2500 ( 1315 PWs) bands (ev):
-40.6139 -40.6138 -40.6133 -40.6133 -40.6000 -6.6219 0.0264 0.0666
0.0666 0.4026 0.4214 5.1982 6.0957 6.0957 9.2182 11.5695
12.9822 12.9822
k =-0.1250 0.1250 0.3750 ( 1325 PWs) bands (ev):
-40.6322 -40.6207 -40.6175 -40.6157 -40.6059 -6.4133 0.0420 0.1041
0.1073 0.3971 0.4279 3.9121 5.7144 5.7616 9.9263 11.5115
13.4166 13.5640
k =-0.2500 0.2500 0.5000 ( 1306 PWs) bands (ev):
-40.6160 -40.6127 -40.6060 -40.5880 -40.5856 -6.1262 0.1006 0.1375
0.2099 0.4166 0.4355 2.5001 5.3223 5.4503 9.9310 12.2579
13.6697 13.6871
k = 0.6250-0.6250-0.3750 ( 1314 PWs) bands (ev):
-40.6189 -40.6115 -40.6103 -40.5962 -40.5931 -5.9320 0.1260 0.1491
0.3874 0.4352 0.5516 1.5083 4.9666 5.4185 9.8326 12.3949
13.4420 14.9275
k = 0.5000-0.5000-0.2500 ( 1311 PWs) bands (ev):
-40.6172 -40.6164 -40.6015 -40.5949 -40.5913 -5.9768 0.1292 0.1394
0.3716 0.4186 0.4765 1.7620 4.8487 5.6290 9.8731 12.5699
13.2730 14.7096
k = 0.3750-0.3750-0.1250 ( 1322 PWs) bands (ev):
-40.6232 -40.6210 -40.6172 -40.6167 -40.5948 -6.2244 0.1097 0.1125
0.1532 0.4024 0.4345 2.9398 5.0473 5.9915 9.9695 12.7055
13.1144 13.3810
k = 0.2500-0.2500 0.0000 ( 1321 PWs) bands (ev):
-40.6214 -40.6208 -40.6198 -40.6109 -40.6017 -6.5006 0.0545 0.0717
0.0868 0.4029 0.4217 4.2827 5.6312 6.3167 9.5770 12.0737
12.7276 13.2450
k = 0.0000 0.0000 0.5000 ( 1299 PWs) bands (ev):
-40.6055 -40.6019 -40.6019 -40.5946 -40.5861 -6.2725 0.0199 0.1489
0.1489 0.3880 0.4390 3.6432 5.2684 5.2684 10.4305 10.5334
14.5401 14.5401
k =-0.1250 0.1250 0.6250 ( 1307 PWs) bands (ev):
-40.6254 -40.6054 -40.6022 -40.6021 -40.5813 -6.0376 0.0599 0.1922
0.2072 0.4183 0.4465 2.7545 4.7248 4.9613 10.2834 10.9645
14.0797 15.0609
k = 0.7500-0.7500-0.2500 ( 1314 PWs) bands (ev):
-40.6232 -40.6057 -40.6049 -40.6037 -40.5972 -5.8419 0.1179 0.2088
0.3081 0.4421 0.5523 1.9203 4.0749 4.9262 10.2596 12.1033
14.0536 14.8491
k = 0.6250-0.6250-0.1250 ( 1309 PWs) bands (ev):
-40.6225 -40.6029 -40.6027 -40.5956 -40.5905 -5.8197 0.1354 0.1949
0.3801 0.4207 0.6020 1.7660 3.7155 5.1770 10.4526 12.6710
14.4192 14.6591
k = 0.5000-0.5000 0.0000 ( 1312 PWs) bands (ev):
-40.6223 -40.6096 -40.6087 -40.5986 -40.5935 -5.9865 0.1364 0.1552
0.2886 0.4023 0.4621 2.3783 3.9784 5.6083 10.6460 12.8886
13.3268 13.8282
k = 0.0000 0.0000 0.7500 ( 1303 PWs) bands (ev):
-40.6189 -40.6016 -40.5974 -40.5903 -40.5903 -5.8786 0.0437 0.2475
0.2475 0.4533 0.4564 2.3780 4.5873 4.5873 9.7406 10.2586
16.0160 16.4410
k = 0.8750-0.8750-0.1250 ( 1307 PWs) bands (ev):
-40.6265 -40.6086 -40.6012 -40.5921 -40.5829 -5.7428 0.0818 0.2700
0.2872 0.4549 0.5743 1.9264 4.0435 4.4953 9.8310 10.6239
15.8204 16.6455
k = 0.7500-0.7500 0.0000 ( 1306 PWs) bands (ev):
-40.6224 -40.6022 -40.5978 -40.5931 -40.5892 -5.7192 0.1220 0.2494
0.3377 0.4363 0.6781 1.7970 3.4301 4.7233 10.0941 12.1063
15.5562 15.7856
k = 0.0000 0.0000-1.0000 ( 1298 PWs) bands (ev):
-40.6212 -40.5982 -40.5863 -40.5863 -40.5851 -5.6989 0.0583 0.2945
0.2945 0.4637 0.5914 1.7723 4.3288 4.3288 9.4949 9.9708
17.2341 17.7596
k = 0.0000 0.2500 0.5000 ( 1315 PWs) bands (ev):
-40.6223 -40.6185 -40.6102 -40.6030 -40.5944 -6.1897 0.0747 0.1399
0.1658 0.3994 0.4394 3.1294 4.7839 5.5935 10.6418 11.3952
13.2366 14.2936
k = 0.8750-0.6250-0.3750 ( 1310 PWs) bands (ev):
-40.6152 -40.6137 -40.5994 -40.5972 -40.5950 -5.9445 0.1312 0.1645
0.2947 0.4267 0.4760 2.1727 4.2441 5.2336 10.7646 12.0665
13.2132 14.7611
k = 0.7500-0.5000-0.2500 ( 1316 PWs) bands (ev):
-40.6195 -40.6165 -40.6077 -40.5999 -40.5946 -5.8354 0.1405 0.1792
0.3810 0.4212 0.6222 1.6187 4.1091 5.0531 10.7328 12.0612
13.9195 15.1814
k = 1.0000-0.7500-0.2500 ( 1314 PWs) bands (ev):
-40.6279 -40.6130 -40.6048 -40.6011 -40.5906 -5.8483 0.1011 0.2166
0.2769 0.4449 0.5035 2.2235 4.1578 4.6062 10.6601 10.9392
13.9752 16.4386
k = 0.8750-0.6250-0.1250 ( 1305 PWs) bands (ev):
-40.6117 -40.6067 -40.6001 -40.5910 -40.5879 -5.7375 0.1389 0.2307
0.3453 0.4236 0.6576 1.8384 3.6369 4.4557 10.8793 12.1069
13.7878 15.5933
k = 0.7500-0.5000 0.0000 ( 1306 PWs) bands (ev):
-40.6107 -40.6088 -40.5963 -40.5928 -40.5920 -5.7799 0.1497 0.2038
0.3714 0.4096 0.6118 1.9210 3.5267 4.7616 11.1578 12.5228
13.2453 15.6855
k = 0.0000 0.2500-1.0000 ( 1302 PWs) bands (ev):
-40.6190 -40.6035 -40.5938 -40.5882 -40.5857 -5.6963 0.1072 0.2685
0.3129 0.4447 0.6546 1.7963 4.0334 4.0753 10.3846 10.7941
15.7279 15.8113
k = 0.0000 0.5000-1.0000 ( 1316 PWs) bands (ev):
-40.6141 -40.6119 -40.6088 -40.6087 -40.5922 -5.6938 0.1528 0.2485
0.3782 0.3844 0.7147 1.8266 3.7589 3.8489 11.9931 12.0562
13.4782 14.2242
the Fermi energy is 6.6037 ev
! total energy = -645.53680675 Ry
Harris-Foulkes estimate = -645.53680771 Ry
estimated scf accuracy < 0.00000309 Ry
total all-electron energy = -8452.306802 Ry
The total energy is the sum of the following terms:
one-electron contribution = -301.86984639 Ry
hartree contribution = 168.40902897 Ry
xc contribution = -75.68149983 Ry
ewald contribution = -199.98913826 Ry
one-center paw contrib. = -236.40548028 Ry
smearing contrib. (-TS) = 0.00012904 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = -0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -368.58
-0.00250559 -0.00000000 0.00000000 -368.58 -0.00 0.00
-0.00000000 -0.00250559 -0.00000000 -0.00 -368.58 -0.00
0.00000000 -0.00000000 -0.00250559 0.00 -0.00 -368.58
BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
enthalpy new = -645.5368067490 Ry
new trust radius = 0.2195510407 bohr
Message from routine volume:
axis vectors are left-handed
new conv_thr = 0.0000100000 Ry
new unit-cell volume = 252.94775 a.u.^3 ( 37.48299 Ang^3 )
density = 6.39443 g/cm^3
CELL_PARAMETERS (alat= 10.71002286)
0.468680133 0.468680133 0.000000000
0.468680133 -0.000000000 0.468680133
0.000000000 0.468680133 0.468680133
ATOMIC_POSITIONS (crystal)
Zn -0.000000000 0.000000000 0.000000000
Se 0.250000000 0.250000000 0.250000000
Writing output data file ref0.save/
NEW-OLD atomic charge density approx. for the potential
Check: negative core charge= -0.000001
extrapolated charge 22.00398, renormalised to 28.00000
total cpu time spent up to now is 13.8 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.8
total cpu time spent up to now is 16.2 secs
total energy = -638.94390373 Ry
Harris-Foulkes estimate = -704.23033613 Ry
estimated scf accuracy < 4.86295519 Ry
iteration # 2 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.3
total cpu time spent up to now is 17.8 secs
total energy = -640.14438908 Ry
Harris-Foulkes estimate = -652.64462611 Ry
estimated scf accuracy < 44.17784594 Ry
iteration # 3 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
total cpu time spent up to now is 19.2 secs
total energy = -645.66678473 Ry
Harris-Foulkes estimate = -646.82331345 Ry
estimated scf accuracy < 2.23652593 Ry
iteration # 4 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.99E-03, avg # of iterations = 1.9
total cpu time spent up to now is 20.2 secs
total energy = -645.70677891 Ry
Harris-Foulkes estimate = -645.87973339 Ry
estimated scf accuracy < 0.52110135 Ry
iteration # 5 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.86E-03, avg # of iterations = 1.0
total cpu time spent up to now is 21.0 secs
total energy = -645.53935177 Ry
Harris-Foulkes estimate = -645.73061401 Ry
estimated scf accuracy < 0.24927678 Ry
iteration # 6 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.90E-04, avg # of iterations = 2.8
total cpu time spent up to now is 22.3 secs
total energy = -645.58007191 Ry
Harris-Foulkes estimate = -645.58946392 Ry
estimated scf accuracy < 0.02672232 Ry
iteration # 7 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.54E-05, avg # of iterations = 1.9
total cpu time spent up to now is 23.3 secs
total energy = -645.57661483 Ry
Harris-Foulkes estimate = -645.58146035 Ry
estimated scf accuracy < 0.00826115 Ry
iteration # 8 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.95E-05, avg # of iterations = 2.2
total cpu time spent up to now is 24.4 secs
total energy = -645.57772021 Ry
Harris-Foulkes estimate = -645.57791982 Ry
estimated scf accuracy < 0.00065136 Ry
iteration # 9 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.33E-06, avg # of iterations = 2.4
total cpu time spent up to now is 25.5 secs
total energy = -645.57773445 Ry
Harris-Foulkes estimate = -645.57777346 Ry
estimated scf accuracy < 0.00015246 Ry
iteration # 10 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.45E-07, avg # of iterations = 1.3
total cpu time spent up to now is 26.4 secs
total energy = -645.57772729 Ry
Harris-Foulkes estimate = -645.57774217 Ry
estimated scf accuracy < 0.00005173 Ry
iteration # 11 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.85E-07, avg # of iterations = 1.3
total cpu time spent up to now is 27.2 secs
total energy = -645.57772197 Ry
Harris-Foulkes estimate = -645.57772988 Ry
estimated scf accuracy < 0.00001437 Ry
iteration # 12 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.13E-08, avg # of iterations = 2.0
total cpu time spent up to now is 28.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev):
-38.0055 -38.0055 -38.0055 -37.9919 -37.9919 -5.3009 2.0360 2.0360
2.0360 2.6194 2.6194 9.4390 9.4390 9.4390 11.5430 15.1047
15.1047 15.1047
k =-0.1334 0.1334 0.1334 ( 1315 PWs) bands (ev):
-37.9988 -37.9965 -37.9965 -37.9869 -37.9869 -5.1587 2.0262 2.0607
2.0607 2.6168 2.6168 7.9669 9.2207 9.2207 12.4480 15.2453
15.4355 15.4355
k =-0.2667 0.2667 0.2667 ( 1329 PWs) bands (ev):
-38.0010 -37.9990 -37.9990 -37.9893 -37.9893 -4.7818 2.0422 2.1135
2.1135 2.6185 2.6185 5.8496 8.7699 8.7699 12.6405 15.8778
15.8778 16.5964
k =-0.4001 0.4001 0.4001 ( 1314 PWs) bands (ev):
-37.9973 -37.9973 -37.9928 -37.9869 -37.9869 -4.3407 2.1547 2.1547
2.2262 2.6371 2.6371 4.0420 8.3872 8.3872 12.3978 15.8174
15.8174 18.0934
k = 0.5334-0.5334-0.5334 ( 1308 PWs) bands (ev):
-37.9958 -37.9958 -37.9942 -37.9840 -37.9840 -4.1321 2.1673 2.1673
2.6509 2.6509 2.7431 2.9007 8.2419 8.2419 12.2908 15.7063
15.7063 18.3564
k = 0.0000 0.0000 0.2667 ( 1315 PWs) bands (ev):
-37.9972 -37.9972 -37.9972 -37.9892 -37.9863 -5.1112 2.0006 2.0807
2.0807 2.5990 2.6315 8.0819 8.8267 8.8267 13.0026 14.2893
15.9924 15.9924
k =-0.1334 0.1334 0.4001 ( 1325 PWs) bands (ev):
-38.0008 -37.9979 -37.9976 -37.9912 -37.9877 -4.8111 1.9877 2.1338
2.1365 2.5882 2.6417 6.4618 8.3056 8.4144 13.5011 14.4509
16.4554 16.7052
k =-0.2667 0.2667 0.5334 ( 1306 PWs) bands (ev):
-37.9978 -37.9947 -37.9941 -37.9858 -37.9838 -4.3833 2.0713 2.1864
2.2077 2.6157 2.6542 4.6520 7.8543 7.9561 13.2803 15.2160
16.7339 16.9090
k = 0.6668-0.6668-0.4001 ( 1314 PWs) bands (ev):
-37.9970 -37.9956 -37.9951 -37.9863 -37.9861 -4.0817 2.1543 2.2037
2.4812 2.6538 2.7605 3.2734 7.3951 7.9205 13.1613 15.1704
16.3908 18.5738
k = 0.5334-0.5334-0.2667 ( 1311 PWs) bands (ev):
-37.9970 -37.9959 -37.9945 -37.9856 -37.9855 -4.1521 2.1639 2.1909
2.3788 2.6254 2.6837 3.6718 7.2261 8.2105 13.2483 15.3469
16.1849 18.4361
k = 0.4001-0.4001-0.1334 ( 1322 PWs) bands (ev):
-37.9995 -37.9977 -37.9963 -37.9904 -37.9865 -4.5313 2.0815 2.1483
2.1538 2.5975 2.6515 5.2215 7.4432 8.7080 13.4726 15.7138
16.0539 16.6925
k = 0.2667-0.2667 0.0000 ( 1321 PWs) bands (ev):
-37.9989 -37.9985 -37.9984 -37.9885 -37.9869 -4.9372 2.0162 2.0912
2.1075 2.5991 2.6313 6.9152 8.1760 9.1587 13.2802 15.0736
15.6126 16.3278
k = 0.0000 0.0000 0.5334 ( 1299 PWs) bands (ev):
-37.9958 -37.9945 -37.9945 -37.9851 -37.9832 -4.6061 1.9255 2.2041
2.2041 2.5688 2.6599 6.2603 7.7023 7.7023 13.0442 13.9537
17.9486 17.9486
k =-0.1334 0.1334 0.6668 ( 1307 PWs) bands (ev):
-38.0002 -37.9949 -37.9938 -37.9867 -37.9829 -4.2536 1.9455 2.2710
2.2784 2.6073 2.6721 5.0978 7.0088 7.2958 12.9867 14.1328
17.4545 18.5040
k = 0.8001-0.8001-0.2667 ( 1314 PWs) bands (ev):
-37.9992 -37.9947 -37.9943 -37.9878 -37.9856 -3.9487 2.0684 2.2972
2.3990 2.6645 2.7852 3.8918 6.2128 7.2533 13.0618 15.4690
17.3583 18.1364
k = 0.6668-0.6668-0.1334 ( 1309 PWs) bands (ev):
-37.9978 -37.9943 -37.9938 -37.9862 -37.9848 -3.9124 2.1386 2.2769
2.5322 2.6277 2.8242 3.6158 5.7564 7.5938 13.3823 16.1051
17.6104 18.2687
k = 0.5334-0.5334 0.0000 ( 1312 PWs) bands (ev):
-37.9973 -37.9964 -37.9961 -37.9864 -37.9855 -4.1718 2.1618 2.2176
2.2685 2.5966 2.6803 4.5601 6.0347 8.1800 13.9180 16.1455
16.6922 16.9387
k = 0.0000 0.0000 0.8001 ( 1303 PWs) bands (ev):
-37.9991 -37.9915 -37.9915 -37.9868 -37.9855 -4.0106 1.8792 2.3598
2.3598 2.6471 2.6882 4.6625 6.7969 6.7969 12.1970 13.1431
20.2899 20.2899
k = 0.9335-0.9335-0.1334 ( 1307 PWs) bands (ev):
-38.0007 -37.9926 -37.9898 -37.9885 -37.9854 -3.7964 1.9365 2.3967
2.4173 2.6851 2.8309 4.0109 6.0732 6.6753 12.3597 13.5448
19.7749 20.4190
k = 0.8001-0.8001 0.0000 ( 1306 PWs) bands (ev):
-37.9993 -37.9932 -37.9912 -37.9872 -37.9844 -3.7573 2.0586 2.3636
2.4915 2.6531 3.0328 3.6771 5.2949 6.9831 12.7460 15.4063
19.1848 19.3146
k = 0.0000 0.0000-1.0668 ( 1298 PWs) bands (ev):
-37.9998 -37.9905 -37.9905 -37.9865 -37.9827 -3.7265 1.8740 2.4378
2.4378 2.7000 2.8690 3.8075 6.4509 6.4509 11.9019 12.7493
21.7498 22.0717
k = 0.0000 0.2667 0.5334 ( 1315 PWs) bands (ev):
-37.9994 -37.9963 -37.9962 -37.9872 -37.9862 -4.4814 2.0030 2.1831
2.2107 2.5883 2.6601 5.5425 7.0566 8.1679 14.2033 14.3545
16.0692 17.6583
k = 0.9335-0.6668-0.4001 ( 1310 PWs) bands (ev):
-37.9976 -37.9963 -37.9936 -37.9862 -37.9850 -4.1073 2.1224 2.2121
2.3391 2.6312 2.6895 4.2544 6.4226 7.6674 14.1671 14.9758
16.3400 18.1254
k = 0.8001-0.5334-0.2667 ( 1316 PWs) bands (ev):
-37.9973 -37.9966 -37.9951 -37.9866 -37.9864 -3.9355 2.1608 2.2402
2.5235 2.6252 2.9187 3.3451 6.2965 7.4138 14.1718 14.7464
17.3188 18.7000
k = 1.0668-0.8001-0.2667 ( 1314 PWs) bands (ev):
-38.0008 -37.9938 -37.9938 -37.9892 -37.9849 -3.9617 1.9962 2.3030
2.3862 2.6661 2.7192 4.4145 6.2400 6.8161 13.3256 14.1091
17.3347 20.3080
k = 0.9335-0.6668-0.1334 ( 1305 PWs) bands (ev):
-37.9966 -37.9938 -37.9920 -37.9865 -37.9844 -3.7864 2.1036 2.3280
2.4893 2.6269 2.9748 3.7558 5.5884 6.6120 13.7450 15.4889
17.0057 19.0852
k = 0.8001-0.5334 0.0000 ( 1306 PWs) bands (ev):
-37.9961 -37.9951 -37.9920 -37.9859 -37.9848 -3.8524 2.1534 2.2770
2.5233 2.6018 2.8516 3.8993 5.4495 7.0258 14.2381 15.8690
16.4692 18.9696
k = 0.0000 0.2667-1.0668 ( 1302 PWs) bands (ev):
-37.9990 -37.9907 -37.9906 -37.9874 -37.9846 -3.7224 1.9940 2.3993
2.4504 2.6657 2.9872 3.7671 6.0632 6.1044 12.9919 13.8280
19.4206 19.6038
k = 0.0000 0.5334-1.0668 ( 1316 PWs) bands (ev):
-37.9960 -37.9959 -37.9915 -37.9897 -37.9881 -3.7183 2.1386 2.3706
2.5052 2.5761 3.1088 3.7143 5.7144 5.8008 14.8653 15.8490
16.7923 17.0748
the Fermi energy is 11.3335 ev
! total energy = -645.57772501 Ry
Harris-Foulkes estimate = -645.57772509 Ry
estimated scf accuracy < 0.00000009 Ry
total all-electron energy = -8452.347720 Ry
The total energy is the sum of the following terms:
one-electron contribution = -279.79957929 Ry
hartree contribution = 159.86322393 Ry
xc contribution = -75.89996887 Ry
ewald contribution = -213.35354785 Ry
one-center paw contrib. = -236.38785737 Ry
smearing contrib. (-TS) = 0.00000445 Ry
convergence has been achieved in 12 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 112.26
0.00076311 0.00000000 0.00000000 112.26 0.00 0.00
0.00000000 0.00076311 0.00000000 0.00 112.26 0.00
0.00000000 0.00000000 0.00076311 0.00 0.00 112.26
number of scf cycles = 2
number of bfgs steps = 1
enthalpy old = -645.5368067490 Ry
enthalpy new = -645.5777250092 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0448740022 bohr
Message from routine volume:
axis vectors are left-handed
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 263.80485 a.u.^3 ( 39.09185 Ang^3 )
density = 6.13126 g/cm^3
CELL_PARAMETERS (alat= 10.71002286)
0.475292028 0.475292028 0.000000000
0.475292028 -0.000000000 0.475292028
0.000000000 0.475292028 0.475292028
ATOMIC_POSITIONS (crystal)
Zn -0.000000000 0.000000000 0.000000000
Se 0.250000000 0.250000000 0.250000000
Writing output data file ref0.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 29.15221, renormalised to 28.00000
total cpu time spent up to now is 31.4 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.6
total cpu time spent up to now is 33.3 secs
total energy = -644.45845382 Ry
Harris-Foulkes estimate = -634.88625239 Ry
estimated scf accuracy < 0.88773972 Ry
iteration # 2 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.17E-03, avg # of iterations = 3.0
total cpu time spent up to now is 34.8 secs
total energy = -645.56047528 Ry
Harris-Foulkes estimate = -646.65648255 Ry
estimated scf accuracy < 2.62939058 Ry
iteration # 3 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.17E-03, avg # of iterations = 2.0
total cpu time spent up to now is 35.9 secs
total energy = -645.63230313 Ry
Harris-Foulkes estimate = -645.75093440 Ry
estimated scf accuracy < 0.46995658 Ry
iteration # 4 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.68E-03, avg # of iterations = 1.3
total cpu time spent up to now is 36.8 secs
total energy = -645.61510709 Ry
Harris-Foulkes estimate = -645.64894354 Ry
estimated scf accuracy < 0.19408322 Ry
iteration # 5 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.93E-04, avg # of iterations = 1.0
total cpu time spent up to now is 37.6 secs
total energy = -645.59640889 Ry
Harris-Foulkes estimate = -645.61895082 Ry
estimated scf accuracy < 0.10346621 Ry
iteration # 6 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.70E-04, avg # of iterations = 1.0
total cpu time spent up to now is 38.5 secs
total energy = -645.58710156 Ry
Harris-Foulkes estimate = -645.59879543 Ry
estimated scf accuracy < 0.04730149 Ry
iteration # 7 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.69E-04, avg # of iterations = 1.0
total cpu time spent up to now is 39.3 secs
total energy = -645.58381794 Ry
Harris-Foulkes estimate = -645.58880439 Ry
estimated scf accuracy < 0.01754564 Ry
iteration # 8 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.27E-05, avg # of iterations = 1.4
total cpu time spent up to now is 40.2 secs
total energy = -645.58470514 Ry
Harris-Foulkes estimate = -645.58464023 Ry
estimated scf accuracy < 0.00515081 Ry
iteration # 9 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.84E-05, avg # of iterations = 1.3
total cpu time spent up to now is 41.1 secs
total energy = -645.58095975 Ry
Harris-Foulkes estimate = -645.58474974 Ry
estimated scf accuracy < 0.00550010 Ry
iteration # 10 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.84E-05, avg # of iterations = 2.2
total cpu time spent up to now is 42.3 secs
total energy = -645.58281392 Ry
Harris-Foulkes estimate = -645.58332507 Ry
estimated scf accuracy < 0.00109822 Ry
iteration # 11 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.92E-06, avg # of iterations = 2.1
total cpu time spent up to now is 43.3 secs
total energy = -645.58298814 Ry
Harris-Foulkes estimate = -645.58299193 Ry
estimated scf accuracy < 0.00001614 Ry
iteration # 12 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.76E-08, avg # of iterations = 2.9
total cpu time spent up to now is 44.5 secs
total energy = -645.58299061 Ry
Harris-Foulkes estimate = -645.58299106 Ry
estimated scf accuracy < 0.00000555 Ry
iteration # 13 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.98E-08, avg # of iterations = 1.0
total cpu time spent up to now is 45.4 secs
total energy = -645.58298943 Ry
Harris-Foulkes estimate = -645.58299071 Ry
estimated scf accuracy < 0.00000483 Ry
iteration # 14 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.72E-08, avg # of iterations = 1.9
total cpu time spent up to now is 46.3 secs
total energy = -645.58298935 Ry
Harris-Foulkes estimate = -645.58298970 Ry
estimated scf accuracy < 0.00000123 Ry
iteration # 15 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.39E-09, avg # of iterations = 2.0
total cpu time spent up to now is 47.4 secs
total energy = -645.58298943 Ry
Harris-Foulkes estimate = -645.58298945 Ry
estimated scf accuracy < 0.00000030 Ry
iteration # 16 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.06E-09, avg # of iterations = 1.1
total cpu time spent up to now is 48.3 secs
total energy = -645.58298932 Ry
Harris-Foulkes estimate = -645.58298944 Ry
estimated scf accuracy < 0.00000025 Ry
iteration # 17 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.02E-10, avg # of iterations = 2.0
total cpu time spent up to now is 49.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev):
-38.6054 -38.6054 -38.6054 -38.5906 -38.5906 -5.6341 1.5878 1.5878
1.5878 2.1232 2.1232 8.7520 8.7520 8.7520 10.6661 14.4585
14.4585 14.4585
k =-0.1315 0.1315 0.1315 ( 1315 PWs) bands (ev):
-38.5953 -38.5920 -38.5920 -38.5832 -38.5832 -5.5016 1.5819 1.6104
1.6104 2.1209 2.1209 7.3192 8.5499 8.5499 11.5950 14.5448
14.7708 14.7708
k =-0.2630 0.2630 0.2630 ( 1329 PWs) bands (ev):
-38.5985 -38.5956 -38.5956 -38.5868 -38.5868 -5.1517 1.6078 1.6592
1.6592 2.1226 2.1226 5.2915 8.1291 8.1291 11.8590 15.1993
15.1993 15.7715
k =-0.3945 0.3945 0.3945 ( 1314 PWs) bands (ev):
-38.5941 -38.5941 -38.5865 -38.5826 -38.5826 -4.7460 1.6975 1.6975
1.8011 2.1392 2.1392 3.5623 7.7697 7.7697 11.6394 15.1578
15.1578 17.2949
k = 0.5260-0.5260-0.5260 ( 1308 PWs) bands (ev):
-38.5915 -38.5915 -38.5887 -38.5787 -38.5787 -4.5557 1.7094 1.7094
2.1515 2.1515 2.3186 2.4575 7.6330 7.6330 11.5361 15.0568
15.0568 17.6259
k = 0.0000 0.0000 0.2630 ( 1315 PWs) bands (ev):
-38.5929 -38.5929 -38.5929 -38.5866 -38.5824 -5.4572 1.5585 1.6291
1.6291 2.1050 2.1340 7.4036 8.1858 8.1858 12.1221 13.6571
15.2929 15.2929
k =-0.1315 0.1315 0.3945 ( 1325 PWs) bands (ev):
-38.5983 -38.5941 -38.5935 -38.5895 -38.5844 -5.1785 1.5532 1.6791
1.6807 2.0956 2.1433 5.8633 7.6979 7.7896 12.6972 13.7473
15.7557 15.9759
k =-0.2630 0.2630 0.5260 ( 1306 PWs) bands (ev):
-38.5937 -38.5897 -38.5897 -38.5805 -38.5787 -4.7842 1.6368 1.7268
1.7580 2.1209 2.1545 4.1431 7.2576 7.3682 12.5156 14.5287
16.0248 16.1616
k = 0.6575-0.6575-0.3945 ( 1314 PWs) bands (ev):
-38.5931 -38.5910 -38.5904 -38.5819 -38.5818 -4.5089 1.7008 1.7429
2.0266 2.1542 2.2686 2.8384 6.8230 7.3332 12.3955 14.5234
15.7090 17.7406
k = 0.5260-0.5260-0.2630 ( 1311 PWs) bands (ev):
-38.5930 -38.5918 -38.5889 -38.5812 -38.5808 -4.5730 1.7081 1.7306
1.9442 2.1287 2.1852 3.2106 6.6664 7.6041 12.4696 14.7019
15.5119 17.5819
k = 0.3945-0.3945-0.1315 ( 1322 PWs) bands (ev):
-38.5962 -38.5939 -38.5922 -38.5885 -38.5822 -4.9203 1.6491 1.6908
1.7001 2.1038 2.1522 4.6836 6.8802 8.0693 12.6666 15.0265
15.3740 15.9119
k = 0.2630-0.2630 0.0000 ( 1321 PWs) bands (ev):
-38.5952 -38.5949 -38.5949 -38.5857 -38.5832 -5.2956 1.5776 1.6383
1.6545 2.1051 2.1340 6.2964 7.5803 8.4898 12.4239 14.3735
14.9444 15.6109
k = 0.0000 0.0000 0.5260 ( 1299 PWs) bands (ev):
-38.5907 -38.5891 -38.5891 -38.5806 -38.5779 -4.9886 1.5001 1.7429
1.7429 2.0788 2.1597 5.6414 7.1318 7.1318 12.4481 13.1761
17.1576 17.3020
k =-0.1315 0.1315 0.6575 ( 1307 PWs) bands (ev):
-38.5971 -38.5899 -38.5884 -38.5830 -38.5771 -4.6642 1.5270 1.8043
1.8134 2.1153 2.1707 4.5441 6.4716 6.7484 12.3719 13.4111
16.6518 17.7085
k = 0.7890-0.7890-0.2630 ( 1314 PWs) bands (ev):
-38.5958 -38.5895 -38.5891 -38.5843 -38.5815 -4.3860 1.6375 1.8283
1.9320 2.1639 2.2837 3.4222 5.7075 6.7074 12.4272 14.6927
16.5774 17.3784
k = 0.6575-0.6575-0.1315 ( 1309 PWs) bands (ev):
-38.5944 -38.5890 -38.5884 -38.5814 -38.5804 -4.3532 1.6925 1.8093
2.0528 2.1311 2.3315 3.1698 5.2735 7.0266 12.7233 15.2957
16.8743 17.4359
k = 0.5260-0.5260 0.0000 ( 1312 PWs) bands (ev):
-38.5939 -38.5916 -38.5915 -38.5818 -38.5814 -4.5900 1.7091 1.7546
1.8315 2.1032 2.1802 4.0405 5.5514 7.5760 13.1875 15.3681
15.9097 16.2195
k = 0.0000 0.0000 0.7890 ( 1303 PWs) bands (ev):
-38.5953 -38.5850 -38.5850 -38.5830 -38.5813 -4.4416 1.4729 1.8850
1.8850 2.1544 2.1853 4.1208 6.2788 6.2788 11.6251 12.4903
19.2181 19.4010
k = 0.9205-0.9205-0.1315 ( 1307 PWs) bands (ev):
-38.5977 -38.5868 -38.5854 -38.5824 -38.5811 -4.2466 1.5282 1.9185
1.9385 2.1826 2.3236 3.5149 5.5972 6.1641 11.7739 12.8777
18.8496 19.5539
k = 0.7890-0.7890 0.0000 ( 1306 PWs) bands (ev):
-38.5959 -38.5874 -38.5845 -38.5834 -38.5798 -4.2114 1.6308 1.8884
2.0074 2.1540 2.5002 3.2330 4.8554 6.4529 12.1379 14.6512
18.3274 18.5036
k = 0.0000 0.0000-1.0520 ( 1298 PWs) bands (ev):
-38.5962 -38.5835 -38.5835 -38.5823 -38.5773 -4.1832 1.4750 1.9555
1.9555 2.1960 2.3567 3.3238 5.9534 5.9534 11.3390 12.1164
20.6876 21.0750
k = 0.0000 0.2630 0.5260 ( 1315 PWs) bands (ev):
-38.5960 -38.5925 -38.5916 -38.5834 -38.5820 -4.8739 1.5745 1.7252
1.7510 2.0963 2.1599 4.9724 6.5242 7.5628 13.4965 13.5572
15.4139 16.8765
k = 0.9205-0.6575-0.3945 ( 1310 PWs) bands (ev):
-38.5934 -38.5920 -38.5879 -38.5820 -38.5806 -4.5309 1.6817 1.7544
1.8819 2.1356 2.1903 3.7594 5.9089 7.0963 13.4023 14.2949
15.6066 17.3471
k = 0.7890-0.5260-0.2630 ( 1316 PWs) bands (ev):
-38.5933 -38.5928 -38.5901 -38.5826 -38.5821 -4.3746 1.7098 1.7790
2.0476 2.1294 2.4030 2.9314 5.7793 6.8604 13.3831 14.1248
16.5313 17.8892
k = 1.0520-0.7890-0.2630 ( 1314 PWs) bands (ev):
-38.5979 -38.5886 -38.5883 -38.5863 -38.5802 -4.3972 1.5779 1.8352
1.9120 2.1662 2.2207 3.8933 5.7517 6.2979 12.7057 13.3960
16.5441 19.4142
k = 0.9205-0.6575-0.1315 ( 1305 PWs) bands (ev):
-38.5920 -38.5885 -38.5864 -38.5817 -38.5797 -4.2379 1.6687 1.8577
2.0084 2.1314 2.4535 3.2988 5.1287 6.1063 13.0929 14.7120
16.2536 18.2714
k = 0.7890-0.5260 0.0000 ( 1306 PWs) bands (ev):
-38.5913 -38.5904 -38.5857 -38.5815 -38.5803 -4.2981 1.7075 1.8132
2.0423 2.1089 2.3515 3.4237 4.9966 6.4947 13.5506 15.0854
15.7147 18.2052
k =-0.0000 0.2630-1.0520 ( 1302 PWs) bands (ev):
-38.5952 -38.5840 -38.5838 -38.5836 -38.5801 -4.1794 1.5788 1.9201
1.9700 2.1656 2.4605 3.2986 5.5985 5.6176 12.3834 13.1399
18.5724 18.7166
k = 0.0000 0.5260-1.0520 ( 1316 PWs) bands (ev):
-38.5912 -38.5911 -38.5872 -38.5854 -38.5851 -4.1757 1.6978 1.8935
2.0312 2.0827 2.5651 3.2658 5.2804 5.3190 14.1963 14.9785
16.0283 16.4117
the Fermi energy is 10.4371 ev
! total energy = -645.58298935 Ry
Harris-Foulkes estimate = -645.58298935 Ry
estimated scf accuracy < 4.0E-09 Ry
total all-electron energy = -8452.352984 Ry
The total energy is the sum of the following terms:
one-electron contribution = -284.70502590 Ry
hartree contribution = 161.74767801 Ry
xc contribution = -75.85240973 Ry
ewald contribution = -210.38553835 Ry
one-center paw contrib. = -236.38769565 Ry
smearing contrib. (-TS) = 0.00000227 Ry
convergence has been achieved in 17 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000
atom 2 type 2 force = -0.00000000 0.00000000 -0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 23.80
0.00016177 -0.00000000 0.00000000 23.80 -0.00 0.00
-0.00000000 0.00016177 -0.00000000 -0.00 23.80 -0.00
0.00000000 -0.00000000 0.00016177 0.00 -0.00 23.80
number of scf cycles = 3
number of bfgs steps = 2
enthalpy old = -645.5777250092 Ry
enthalpy new = -645.5829893513 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0125986078 bohr
Message from routine volume:
axis vectors are left-handed
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 266.88618 a.u.^3 ( 39.54845 Ang^3 )
density = 6.06047 g/cm^3
CELL_PARAMETERS (alat= 10.71002286)
0.477135394 0.477135394 0.000000000
0.477135394 -0.000000000 0.477135394
0.000000000 0.477135394 0.477135394
ATOMIC_POSITIONS (crystal)
Zn -0.000000000 0.000000000 0.000000000
Se 0.250000000 0.250000000 0.250000000
Writing output data file ref0.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 28.32323, renormalised to 28.00000
total cpu time spent up to now is 52.4 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
total cpu time spent up to now is 54.1 secs
total energy = -645.52378388 Ry
Harris-Foulkes estimate = -642.52153646 Ry
estimated scf accuracy < 0.04421350 Ry
iteration # 2 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.58E-04, avg # of iterations = 3.0
total cpu time spent up to now is 55.6 secs
total energy = -645.57509859 Ry
Harris-Foulkes estimate = -645.64150598 Ry
estimated scf accuracy < 0.17266714 Ry
iteration # 3 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.58E-04, avg # of iterations = 2.0
total cpu time spent up to now is 56.7 secs
total energy = -645.58639831 Ry
Harris-Foulkes estimate = -645.59078542 Ry
estimated scf accuracy < 0.02080987 Ry
iteration # 4 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.43E-05, avg # of iterations = 1.0
total cpu time spent up to now is 57.6 secs
total energy = -645.58475149 Ry
Harris-Foulkes estimate = -645.58685053 Ry
estimated scf accuracy < 0.01062537 Ry
iteration # 5 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.79E-05, avg # of iterations = 1.0
total cpu time spent up to now is 58.4 secs
total energy = -645.58413595 Ry
Harris-Foulkes estimate = -645.58499660 Ry
estimated scf accuracy < 0.00499975 Ry
iteration # 6 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.79E-05, avg # of iterations = 1.0
total cpu time spent up to now is 59.3 secs
total energy = -645.58354495 Ry
Harris-Foulkes estimate = -645.58421146 Ry
estimated scf accuracy < 0.00278116 Ry
iteration # 7 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.93E-06, avg # of iterations = 1.0
total cpu time spent up to now is 60.1 secs
total energy = -645.58312796 Ry
Harris-Foulkes estimate = -645.58362561 Ry
estimated scf accuracy < 0.00113331 Ry
iteration # 8 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.05E-06, avg # of iterations = 2.1
total cpu time spent up to now is 61.2 secs
total energy = -645.58326627 Ry
Harris-Foulkes estimate = -645.58326254 Ry
estimated scf accuracy < 0.00007901 Ry
iteration # 9 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.82E-07, avg # of iterations = 1.7
total cpu time spent up to now is 62.1 secs
total energy = -645.58329186 Ry
Harris-Foulkes estimate = -645.58326863 Ry
estimated scf accuracy < 0.00008888 Ry
iteration # 10 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.82E-07, avg # of iterations = 1.0
total cpu time spent up to now is 63.0 secs
total energy = -645.58320468 Ry
Harris-Foulkes estimate = -645.58329402 Ry
estimated scf accuracy < 0.00015699 Ry
iteration # 11 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.82E-07, avg # of iterations = 2.0
total cpu time spent up to now is 64.1 secs
total energy = -645.58323829 Ry
Harris-Foulkes estimate = -645.58323833 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 12 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.31E-10, avg # of iterations = 2.6
total cpu time spent up to now is 65.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev):
-38.7669 -38.7669 -38.7669 -38.7517 -38.7517 -5.7234 1.4657 1.4657
1.4657 1.9880 1.9880 8.5685 8.5685 8.5685 10.4306 14.2845
14.2845 14.2845
k =-0.1310 0.1310 0.1310 ( 1315 PWs) bands (ev):
-38.7557 -38.7521 -38.7521 -38.7435 -38.7435 -5.5935 1.4608 1.4878
1.4878 1.9858 1.9858 7.1458 8.3707 8.3707 11.3654 14.3571
14.5920 14.5920
k =-0.2620 0.2620 0.2620 ( 1329 PWs) bands (ev):
-38.7592 -38.7561 -38.7561 -38.7475 -38.7475 -5.2508 1.4894 1.5355
1.5355 1.9875 1.9875 5.1421 7.9579 7.9579 11.6482 15.0166
15.0166 15.5503
k =-0.3930 0.3930 0.3930 ( 1314 PWs) bands (ev):
-38.7546 -38.7546 -38.7460 -38.7426 -38.7426 -4.8545 1.5730 1.5730
1.6846 2.0036 2.0036 3.4346 7.6047 7.6047 11.4353 14.9801
14.9801 17.0771
k = 0.5240-0.5240-0.5240 ( 1308 PWs) bands (ev):
-38.7517 -38.7517 -38.7484 -38.7384 -38.7384 -4.6691 1.5847 1.5847
2.0155 2.0155 2.1871 2.3547 7.4703 7.4703 11.3333 14.8818
14.8818 17.4270
k = 0.0000 0.0000 0.2620 ( 1315 PWs) bands (ev):
-38.7531 -38.7531 -38.7531 -38.7473 -38.7425 -5.5500 1.4381 1.5062
1.5062 1.9704 1.9986 7.2223 8.0145 8.0145 11.8854 13.4872
15.1049 15.1049
k =-0.1310 0.1310 0.3930 ( 1325 PWs) bands (ev):
-38.7591 -38.7544 -38.7538 -38.7503 -38.7448 -5.2770 1.4348 1.5553
1.5566 1.9614 2.0076 5.7030 7.5354 7.6228 12.4776 13.5610
15.5669 15.7798
k =-0.2620 0.2620 0.5240 ( 1306 PWs) bands (ev):
-38.7539 -38.7499 -38.7496 -38.7401 -38.7385 -4.8917 1.5177 1.6016
1.6358 1.9862 2.0185 4.0072 7.0983 7.2110 12.3086 14.3440
15.8339 15.9606
k = 0.6550-0.6550-0.3930 ( 1314 PWs) bands (ev):
-38.7534 -38.7511 -38.7505 -38.7420 -38.7417 -4.6233 1.5771 1.6173
1.9008 2.0181 2.1343 2.7244 6.6702 7.1762 12.1887 14.3498
15.5253 17.5152
k = 0.5240-0.5240-0.2620 ( 1311 PWs) bands (ev):
-38.7533 -38.7521 -38.7487 -38.7412 -38.7407 -4.6857 1.5840 1.6053
1.8245 1.9935 2.0497 3.0883 6.5169 7.4421 12.2596 14.5285
15.3306 17.3510
k = 0.3930-0.3930-0.1310 ( 1322 PWs) bands (ev):
-38.7567 -38.7542 -38.7525 -38.7493 -38.7422 -5.0246 1.5309 1.5663
1.5768 1.9694 2.0163 4.5398 6.7297 7.8987 12.4490 14.8407
15.1909 15.7030
k = 0.2620-0.2620 0.0000 ( 1321 PWs) bands (ev):
-38.7556 -38.7554 -38.7554 -38.7462 -38.7434 -5.3917 1.4581 1.5149
1.5311 1.9706 1.9986 6.1309 7.4208 8.3111 12.1931 14.1857
14.7645 15.4183
k = 0.0000 0.0000 0.5240 ( 1299 PWs) bands (ev):
-38.7505 -38.7489 -38.7489 -38.7406 -38.7376 -5.0912 1.3842 1.6174
1.6174 1.9454 2.0236 5.4761 6.9792 6.9792 12.2877 12.9641
16.9448 17.0894
k =-0.1310 0.1310 0.6550 ( 1307 PWs) bands (ev):
-38.7576 -38.7498 -38.7482 -38.7433 -38.7366 -4.7742 1.4128 1.6773
1.6869 1.9813 2.0343 4.3961 6.3281 6.6020 12.2058 13.2151
16.4378 17.4941
k = 0.7859-0.7859-0.2620 ( 1314 PWs) bands (ev):
-38.7563 -38.7494 -38.7490 -38.7447 -38.7416 -4.5030 1.5196 1.7006
1.8046 2.0277 2.1472 3.2971 5.5728 6.5615 12.2552 14.4830
16.3689 17.1740
k = 0.6550-0.6550-0.1310 ( 1309 PWs) bands (ev):
-38.7549 -38.7489 -38.7482 -38.7413 -38.7405 -4.4712 1.5707 1.6821
1.9217 1.9958 2.1966 3.0518 5.1448 6.8750 12.5442 15.0791
16.6758 17.2116
k = 0.5240-0.5240 0.0000 ( 1312 PWs) bands (ev):
-38.7544 -38.7516 -38.7515 -38.7418 -38.7415 -4.7020 1.5856 1.6286
1.7120 1.9688 2.0441 3.9021 5.4222 7.4145 12.9881 15.1613
15.6994 16.0258
k = 0.0000 0.0000 0.7859 ( 1303 PWs) bands (ev):
-38.7556 -38.7444 -38.7444 -38.7432 -38.7414 -4.5570 1.3619 1.7558
1.7558 2.0202 2.0485 3.9761 6.1403 6.1403 11.4715 12.3132
18.9523 19.1615
k = 0.9169-0.9169-0.1310 ( 1307 PWs) bands (ev):
-38.7583 -38.7465 -38.7459 -38.7416 -38.7411 -4.3671 1.4165 1.7883
1.8081 2.0459 2.1855 3.3825 5.4699 6.0274 11.6163 12.6972
18.6013 19.3201
k = 0.7859-0.7859 0.0000 ( 1306 PWs) bands (ev):
-38.7564 -38.7471 -38.7439 -38.7436 -38.7397 -4.3329 1.5138 1.7590
1.8756 2.0182 2.3555 3.1144 4.7382 6.3112 11.9738 14.4470
18.0983 18.2847
k = 0.0000 0.0000-1.0479 ( 1298 PWs) bands (ev):
-38.7566 -38.7428 -38.7428 -38.7424 -38.7370 -4.3054 1.3658 1.8243
1.8243 2.0589 2.2172 3.1947 5.8204 5.8204 11.1880 11.9450
20.4033 20.8064
k = 0.0000 0.2620 0.5240 ( 1315 PWs) bands (ev):
-38.7565 -38.7528 -38.7517 -38.7436 -38.7420 -4.9792 1.4576 1.6005
1.6258 1.9623 2.0238 4.8201 6.3817 7.4011 13.2689 13.3792
15.2376 16.6664
k = 0.9169-0.6550-0.3930 ( 1310 PWs) bands (ev):
-38.7536 -38.7522 -38.7476 -38.7421 -38.7406 -4.6444 1.5611 1.6296
1.7575 2.0006 2.0545 3.6275 5.7717 6.9436 13.1937 14.1126
15.4102 17.1375
k = 0.7859-0.5240-0.2620 ( 1316 PWs) bands (ev):
-38.7536 -38.7531 -38.7501 -38.7428 -38.7422 -4.4921 1.5868 1.6533
1.9173 1.9943 2.2624 2.8220 5.6413 6.7124 13.1700 13.9574
16.3195 17.6706
k = 1.0479-0.7859-0.2620 ( 1314 PWs) bands (ev):
-38.7586 -38.7486 -38.7481 -38.7468 -38.7401 -4.5138 1.4635 1.7077
1.7830 2.0301 2.0850 3.7543 5.6211 6.1593 12.5392 13.2020
16.3324 19.1734
k = 0.9169-0.6550-0.1310 ( 1305 PWs) bands (ev):
-38.7521 -38.7485 -38.7462 -38.7414 -38.7396 -4.3586 1.5498 1.7295
1.8774 1.9964 2.3115 3.1772 5.0060 5.9710 12.9167 14.5018
16.0519 18.0528
k = 0.7859-0.5240-0.0000 ( 1306 PWs) bands (ev):
-38.7513 -38.7504 -38.7452 -38.7415 -38.7403 -4.4174 1.5857 1.6867
1.9110 1.9747 2.2151 3.2976 4.8757 6.3527 13.3635 14.8745
15.5128 17.9998
k =-0.0000 0.2620-1.0479 ( 1302 PWs) bands (ev):
-38.7555 -38.7441 -38.7433 -38.7428 -38.7401 -4.3017 1.4651 1.7897
1.8393 2.0295 2.3172 3.1736 5.4741 5.4875 12.2200 12.9533
18.3433 18.4786
k = 0.0000 0.5240-1.0479 ( 1316 PWs) bands (ev):
-38.7512 -38.7511 -38.7478 -38.7460 -38.7446 -4.2980 1.5773 1.7637
1.9018 1.9484 2.4176 3.1464 5.1641 5.1903 14.0167 14.7435
15.8222 16.2335
the Fermi energy is 10.2015 ev
! total energy = -645.58323837 Ry
Harris-Foulkes estimate = -645.58323842 Ry
estimated scf accuracy < 0.00000010 Ry
total all-electron energy = -8452.353233 Ry
The total energy is the sum of the following terms:
one-electron contribution = -286.04811191 Ry
hartree contribution = 162.26506701 Ry
xc contribution = -75.83945009 Ry
ewald contribution = -209.57273412 Ry
one-center paw contrib. = -236.38801152 Ry
smearing contrib. (-TS) = 0.00000227 Ry
convergence has been achieved in 12 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -3.11
-0.00002112 -0.00000000 -0.00000000 -3.11 -0.00 -0.00
-0.00000000 -0.00002112 -0.00000000 -0.00 -3.11 -0.00
-0.00000000 -0.00000000 -0.00002112 -0.00 -0.00 -3.11
number of scf cycles = 4
number of bfgs steps = 3
enthalpy old = -645.5829893513 Ry
enthalpy new = -645.5832383658 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0014674641 bohr
Message from routine volume:
axis vectors are left-handed
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 266.52674 a.u.^3 ( 39.49519 Ang^3 )
density = 6.06864 g/cm^3
CELL_PARAMETERS (alat= 10.71002286)
0.476921097 0.476921097 0.000000000
0.476921097 -0.000000000 0.476921097
0.000000000 0.476921097 0.476921097
ATOMIC_POSITIONS (crystal)
Zn -0.000000000 0.000000000 0.000000000
Se 0.250000000 0.250000000 0.250000000
Writing output data file ref0.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 27.96224, renormalised to 28.00000
total cpu time spent up to now is 68.5 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 69.8 secs
total energy = -645.58252843 Ry
Harris-Foulkes estimate = -645.94267582 Ry
estimated scf accuracy < 0.00051690 Ry
iteration # 2 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.85E-06, avg # of iterations = 3.0
total cpu time spent up to now is 71.3 secs
total energy = -645.58309703 Ry
Harris-Foulkes estimate = -645.58393961 Ry
estimated scf accuracy < 0.00227210 Ry
iteration # 3 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.85E-06, avg # of iterations = 2.2
total cpu time spent up to now is 72.4 secs
total energy = -645.58327492 Ry
Harris-Foulkes estimate = -645.58332244 Ry
estimated scf accuracy < 0.00022689 Ry
iteration # 4 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.10E-07, avg # of iterations = 1.0
total cpu time spent up to now is 73.3 secs
total energy = -645.58325258 Ry
Harris-Foulkes estimate = -645.58327992 Ry
estimated scf accuracy < 0.00012296 Ry
iteration # 5 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.39E-07, avg # of iterations = 1.0
total cpu time spent up to now is 74.1 secs
total energy = -645.58324354 Ry
Harris-Foulkes estimate = -645.58325591 Ry
estimated scf accuracy < 0.00005276 Ry
iteration # 6 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.88E-07, avg # of iterations = 1.0
total cpu time spent up to now is 75.0 secs
total energy = -645.58323898 Ry
Harris-Foulkes estimate = -645.58324505 Ry
estimated scf accuracy < 0.00002192 Ry
iteration # 7 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.83E-08, avg # of iterations = 1.0
total cpu time spent up to now is 75.8 secs
total energy = -645.58324218 Ry
Harris-Foulkes estimate = -645.58323988 Ry
estimated scf accuracy < 0.00000744 Ry
iteration # 8 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.66E-08, avg # of iterations = 1.0
total cpu time spent up to now is 76.7 secs
total energy = -645.58323653 Ry
Harris-Foulkes estimate = -645.58324247 Ry
estimated scf accuracy < 0.00001417 Ry
iteration # 9 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.66E-08, avg # of iterations = 2.0
total cpu time spent up to now is 77.7 secs
total energy = -645.58323795 Ry
Harris-Foulkes estimate = -645.58323785 Ry
estimated scf accuracy < 0.00000158 Ry
iteration # 10 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.65E-09, avg # of iterations = 1.0
total cpu time spent up to now is 78.6 secs
total energy = -645.58323689 Ry
Harris-Foulkes estimate = -645.58323796 Ry
estimated scf accuracy < 0.00000186 Ry
iteration # 11 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.65E-09, avg # of iterations = 2.0
total cpu time spent up to now is 79.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev):
-38.7506 -38.7506 -38.7506 -38.7354 -38.7354 -5.7141 1.4792 1.4792
1.4792 2.0032 2.0032 8.5887 8.5887 8.5887 10.4571 14.3042
14.3042 14.3042
k =-0.1310 0.1310 0.1310 ( 1315 PWs) bands (ev):
-38.7395 -38.7359 -38.7359 -38.7273 -38.7273 -5.5839 1.4743 1.5014
1.5014 2.0009 2.0009 7.1650 8.3905 8.3905 11.3912 14.3784
14.6122 14.6122
k =-0.2621 0.2621 0.2621 ( 1329 PWs) bands (ev):
-38.7429 -38.7398 -38.7398 -38.7312 -38.7312 -5.2404 1.5026 1.5492
1.5492 2.0027 2.0027 5.1587 7.9767 7.9767 11.6720 15.0373
15.0373 15.5752
k =-0.3931 0.3931 0.3931 ( 1314 PWs) bands (ev):
-38.7384 -38.7384 -38.7299 -38.7264 -38.7264 -4.8431 1.5868 1.5868
1.6976 2.0188 2.0188 3.4487 7.6228 7.6228 11.4584 15.0003
15.0003 17.1018
k = 0.5242-0.5242-0.5242 ( 1308 PWs) bands (ev):
-38.7355 -38.7355 -38.7323 -38.7223 -38.7223 -4.6572 1.5986 1.5986
2.0307 2.0307 2.2020 2.3657 7.4882 7.4882 11.3562 14.9017
14.9017 17.4497
k = 0.0000 0.0000 0.2621 ( 1315 PWs) bands (ev):
-38.7369 -38.7369 -38.7369 -38.7310 -38.7263 -5.5403 1.4514 1.5198
1.5198 1.9855 2.0137 7.2424 8.0334 8.0334 11.9120 13.5065
15.1261 15.1261
k =-0.1310 0.1310 0.3931 ( 1325 PWs) bands (ev):
-38.7429 -38.7382 -38.7376 -38.7341 -38.7285 -5.2667 1.4480 1.5690
1.5704 1.9764 2.0228 5.7208 7.5533 7.6412 12.5024 13.5820
15.5884 15.8020
k =-0.2621 0.2621 0.5242 ( 1306 PWs) bands (ev):
-38.7377 -38.7337 -38.7334 -38.7240 -38.7224 -4.8803 1.5310 1.6155
1.6494 2.0013 2.0338 4.0223 7.1159 7.2284 12.3320 14.3650
15.8555 15.9834
k = 0.6552-0.6552-0.3931 ( 1314 PWs) bands (ev):
-38.7372 -38.7349 -38.7343 -38.7258 -38.7256 -4.6112 1.5909 1.6313
1.9148 2.0334 2.1493 2.7369 6.6871 7.1935 12.2121 14.3695
15.5462 17.5408
k = 0.5242-0.5242-0.2621 ( 1311 PWs) bands (ev):
-38.7371 -38.7359 -38.7325 -38.7250 -38.7245 -4.6738 1.5978 1.6192
1.8378 2.0086 2.0648 3.1018 6.5334 7.4599 12.2833 14.5483
15.3512 17.3771
k = 0.3931-0.3931-0.1310 ( 1322 PWs) bands (ev):
-38.7405 -38.7380 -38.7363 -38.7330 -38.7260 -5.0136 1.5441 1.5801
1.5905 1.9845 2.0316 4.5557 6.7463 7.9175 12.4736 14.8618
15.2117 15.7266
k = 0.2621-0.2621 0.0000 ( 1321 PWs) bands (ev):
-38.7394 -38.7391 -38.7391 -38.7300 -38.7272 -5.3816 1.4714 1.5286
1.5448 1.9857 2.0138 6.1493 7.4384 8.3308 12.2191 14.2069
14.7849 15.4401
k = 0.0000 0.0000 0.5242 ( 1299 PWs) bands (ev):
-38.7344 -38.7328 -38.7328 -38.7244 -38.7215 -5.0804 1.3970 1.6313
1.6313 1.9603 2.0388 5.4945 6.9960 6.9960 12.3059 12.9881
16.9689 17.1135
k =-0.1310 0.1310 0.6552 ( 1307 PWs) bands (ev):
-38.7414 -38.7336 -38.7321 -38.7271 -38.7205 -4.7626 1.4254 1.6914
1.7009 1.9963 2.0496 4.4125 6.3439 6.6182 12.2247 13.2373
16.4620 17.5184
k = 0.7863-0.7863-0.2621 ( 1314 PWs) bands (ev):
-38.7400 -38.7333 -38.7328 -38.7285 -38.7254 -4.4907 1.5327 1.7148
1.8188 2.0429 2.1624 3.3109 5.5876 6.5775 12.2748 14.5067
16.3925 17.1972
k = 0.6552-0.6552-0.1310 ( 1309 PWs) bands (ev):
-38.7386 -38.7327 -38.7320 -38.7251 -38.7243 -4.4587 1.5842 1.6962
1.9364 2.0110 2.2117 3.0648 5.1590 6.8917 12.5646 15.1035
16.6983 17.2370
k = 0.5242-0.5242 0.0000 ( 1312 PWs) bands (ev):
-38.7382 -38.7354 -38.7354 -38.7256 -38.7253 -4.6902 1.5994 1.6426
1.7253 1.9838 2.0593 3.9174 5.4365 7.4323 13.0107 15.1846
15.7232 16.0478
k = 0.0000 0.0000 0.7863 ( 1303 PWs) bands (ev):
-38.7394 -38.7283 -38.7283 -38.7270 -38.7252 -4.5448 1.3742 1.7702
1.7702 2.0352 2.0638 3.9922 6.1555 6.1555 11.4890 12.3334
18.9823 19.1886
k = 0.9173-0.9173-0.1310 ( 1307 PWs) bands (ev):
-38.7421 -38.7304 -38.7297 -38.7255 -38.7249 -4.3544 1.4289 1.8028
1.8226 2.0612 2.2009 3.3972 5.4839 6.0425 11.6343 12.7177
18.6294 19.3466
k = 0.7863-0.7863 0.0000 ( 1306 PWs) bands (ev):
-38.7401 -38.7310 -38.7278 -38.7274 -38.7236 -4.3201 1.5268 1.7734
1.8903 2.0334 2.3717 3.1275 4.7511 6.3268 11.9925 14.4701
18.1242 18.3095
k = 0.0000 0.0000-1.0484 ( 1298 PWs) bands (ev):
-38.7403 -38.7267 -38.7267 -38.7262 -38.7209 -4.2924 1.3779 1.8389
1.8389 2.0742 2.2328 3.2089 5.8350 5.8350 11.2053 11.9646
20.4354 20.8368
k =-0.0000 0.2621 0.5242 ( 1315 PWs) bands (ev):
-38.7403 -38.7366 -38.7355 -38.7274 -38.7258 -4.9681 1.4706 1.6144
1.6397 1.9773 2.0390 4.8370 6.3974 7.4190 13.2947 13.3992
15.2577 16.6901
k = 0.9173-0.6552-0.3931 ( 1310 PWs) bands (ev):
-38.7374 -38.7360 -38.7314 -38.7259 -38.7244 -4.6324 1.5745 1.6435
1.7713 2.0157 2.0697 3.6420 5.7869 6.9604 13.2173 14.1333
15.4324 17.1613
k = 0.7863-0.5242-0.2621 ( 1316 PWs) bands (ev):
-38.7374 -38.7369 -38.7339 -38.7266 -38.7260 -4.4797 1.6005 1.6673
1.9318 2.0095 2.2781 2.8340 5.6565 6.7287 13.1941 13.9765
16.3434 17.6954
k = 1.0484-0.7863-0.2621 ( 1314 PWs) bands (ev):
-38.7423 -38.7324 -38.7319 -38.7306 -38.7240 -4.5015 1.4762 1.7219
1.7973 2.0453 2.1001 3.7696 5.6355 6.1746 12.5581 13.2241
16.3564 19.2006
k = 0.9173-0.6552-0.1310 ( 1305 PWs) bands (ev):
-38.7359 -38.7323 -38.7300 -38.7253 -38.7234 -4.3459 1.5630 1.7438
1.8920 2.0115 2.3274 3.1906 5.0196 5.9859 12.9367 14.5256
16.0748 18.0776
k = 0.7863-0.5242-0.0000 ( 1306 PWs) bands (ev):
-38.7352 -38.7343 -38.7291 -38.7253 -38.7241 -4.4048 1.5993 1.7008
1.9257 1.9897 2.2304 3.3114 4.8891 6.3683 13.3848 14.8983
15.5357 18.0232
k =-0.0000 0.2621-1.0484 ( 1302 PWs) bands (ev):
-38.7393 -38.7279 -38.7272 -38.7267 -38.7239 -4.2888 1.4777 1.8042
1.8538 2.0447 2.3333 3.1874 5.4878 5.5018 12.2386 12.9745
18.3693 18.5055
k = 0.0000 0.5242-1.0484 ( 1316 PWs) bands (ev):
-38.7350 -38.7349 -38.7316 -38.7297 -38.7285 -4.2851 1.5907 1.7782
1.9163 1.9634 2.4341 3.1595 5.1769 5.2046 14.0370 14.7700
15.8457 16.2538
the Fermi energy is 10.2281 ev
! total energy = -645.58323731 Ry
Harris-Foulkes estimate = -645.58323732 Ry
estimated scf accuracy < 9.0E-09 Ry
total all-electron energy = -8452.353232 Ry
The total energy is the sum of the following terms:
one-electron contribution = -285.89393613 Ry
hartree contribution = 162.20658055 Ry
xc contribution = -75.84104761 Ry
ewald contribution = -209.66690233 Ry
one-center paw contrib. = -236.38793407 Ry
smearing contrib. (-TS) = 0.00000227 Ry
convergence has been achieved in 11 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000
atom 2 type 2 force = -0.00000000 0.00000000 -0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 3.52
0.00002392 -0.00000000 -0.00000000 3.52 -0.00 -0.00
-0.00000000 0.00002392 0.00000000 -0.00 3.52 0.00
0.00000000 -0.00000000 0.00002392 0.00 -0.00 3.52
number of scf cycles = 5
number of bfgs steps = 4
enthalpy old = -645.5832383658 Ry
enthalpy new = -645.5832373124 Ry
CASE: enthalpy_new > enthalpy_old
new trust radius = 0.0006442013 bohr
Message from routine volume:
axis vectors are left-handed
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 266.72832 a.u.^3 ( 39.52506 Ang^3 )
density = 6.06406 g/cm^3
CELL_PARAMETERS (alat= 10.71002286)
0.477041299 0.477041299 0.000000000
0.477041299 -0.000000000 0.477041299
0.000000000 0.477041299 0.477041299
ATOMIC_POSITIONS (crystal)
Zn -0.000000000 0.000000000 0.000000000
Se 0.250000000 0.250000000 0.250000000
Writing output data file ref0.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 28.02116, renormalised to 28.00000
total cpu time spent up to now is 82.8 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
total cpu time spent up to now is 83.9 secs
total energy = -645.58300920 Ry
Harris-Foulkes estimate = -645.38193612 Ry
estimated scf accuracy < 0.00016909 Ry
iteration # 2 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.04E-07, avg # of iterations = 3.0
total cpu time spent up to now is 85.4 secs
total energy = -645.58319486 Ry
Harris-Foulkes estimate = -645.58346628 Ry
estimated scf accuracy < 0.00072654 Ry
iteration # 3 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.04E-07, avg # of iterations = 2.1
total cpu time spent up to now is 86.5 secs
total energy = -645.58325107 Ry
Harris-Foulkes estimate = -645.58326628 Ry
estimated scf accuracy < 0.00007401 Ry
iteration # 4 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.64E-07, avg # of iterations = 1.0
total cpu time spent up to now is 87.3 secs
total energy = -645.58324388 Ry
Harris-Foulkes estimate = -645.58325266 Ry
estimated scf accuracy < 0.00004011 Ry
iteration # 5 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.43E-07, avg # of iterations = 1.0
total cpu time spent up to now is 88.2 secs
total energy = -645.58324120 Ry
Harris-Foulkes estimate = -645.58324494 Ry
estimated scf accuracy < 0.00001738 Ry
iteration # 6 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.21E-08, avg # of iterations = 1.0
total cpu time spent up to now is 89.0 secs
total energy = -645.58323957 Ry
Harris-Foulkes estimate = -645.58324162 Ry
estimated scf accuracy < 0.00000792 Ry
iteration # 7 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.83E-08, avg # of iterations = 1.0
total cpu time spent up to now is 89.9 secs
total energy = -645.58323799 Ry
Harris-Foulkes estimate = -645.58323985 Ry
estimated scf accuracy < 0.00000297 Ry
iteration # 8 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.06E-08, avg # of iterations = 2.0
total cpu time spent up to now is 91.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev):
-38.7585 -38.7585 -38.7585 -38.7434 -38.7434 -5.7194 1.4730 1.4730
1.4730 1.9963 1.9963 8.5776 8.5776 8.5776 10.4423 14.2932
14.2932 14.2932
k =-0.1310 0.1310 0.1310 ( 1315 PWs) bands (ev):
-38.7474 -38.7438 -38.7438 -38.7352 -38.7352 -5.5893 1.4681 1.4951
1.4951 1.9940 1.9940 7.1544 8.3796 8.3796 11.3768 14.3665
14.6009 14.6009
k =-0.2620 0.2620 0.2620 ( 1329 PWs) bands (ev):
-38.7509 -38.7478 -38.7478 -38.7391 -38.7391 -5.2463 1.4964 1.5429
1.5429 1.9957 1.9957 5.1497 7.9663 7.9663 11.6587 15.0258
15.0258 15.5613
k =-0.3930 0.3930 0.3930 ( 1314 PWs) bands (ev):
-38.7463 -38.7463 -38.7377 -38.7343 -38.7343 -4.8495 1.5805 1.5805
1.6914 2.0119 2.0119 3.4413 7.6128 7.6128 11.4456 14.9891
14.9891 17.0879
k = 0.5241-0.5241-0.5241 ( 1308 PWs) bands (ev):
-38.7434 -38.7434 -38.7402 -38.7302 -38.7302 -4.6639 1.5922 1.5922
2.0238 2.0238 2.1950 2.3597 7.4783 7.4783 11.3435 14.8906
14.8906 17.4369
k = 0.0000 0.0000 0.2620 ( 1315 PWs) bands (ev):
-38.7448 -38.7448 -38.7448 -38.7390 -38.7342 -5.5458 1.4452 1.5135
1.5135 1.9786 2.0068 7.2314 8.0230 8.0230 11.8971 13.4958
15.1143 15.1143
k =-0.1310 0.1310 0.3930 ( 1325 PWs) bands (ev):
-38.7508 -38.7461 -38.7455 -38.7420 -38.7365 -5.2725 1.4418 1.5627
1.5640 1.9696 2.0159 5.7112 7.5434 7.6311 12.4885 13.5703
15.5764 15.7897
k =-0.2620 0.2620 0.5241 ( 1306 PWs) bands (ev):
-38.7456 -38.7416 -38.7413 -38.7319 -38.7303 -4.8867 1.5248 1.6091
1.6431 1.9944 2.0268 4.0142 7.1062 7.2188 12.3189 14.3533
15.8435 15.9706
k = 0.6551-0.6551-0.3930 ( 1314 PWs) bands (ev):
-38.7451 -38.7428 -38.7422 -38.7337 -38.7335 -4.6180 1.5845 1.6249
1.9083 2.0264 2.1423 2.7303 6.6778 7.1840 12.1991 14.3585
15.5346 17.5264
k = 0.5241-0.5241-0.2620 ( 1311 PWs) bands (ev):
-38.7450 -38.7438 -38.7404 -38.7329 -38.7324 -4.6805 1.5914 1.6128
1.8315 2.0017 2.0579 3.0947 6.5243 7.4501 12.2702 14.5372
15.3397 17.3625
k = 0.3930-0.3930-0.1310 ( 1322 PWs) bands (ev):
-38.7484 -38.7459 -38.7442 -38.7410 -38.7339 -5.0198 1.5379 1.5738
1.5842 1.9776 2.0246 4.5472 6.7372 7.9071 12.4599 14.8500
15.2001 15.7134
k = 0.2620-0.2620 0.0000 ( 1321 PWs) bands (ev):
-38.7473 -38.7471 -38.7470 -38.7379 -38.7351 -5.3873 1.4652 1.5223
1.5385 1.9788 2.0068 6.1393 7.4288 8.3200 12.2046 14.1951
14.7735 15.4279
k = 0.0000 0.0000 0.5241 ( 1299 PWs) bands (ev):
-38.7423 -38.7406 -38.7406 -38.7323 -38.7293 -5.0865 1.3910 1.6249
1.6249 1.9535 2.0318 5.4846 6.9867 6.9867 12.2958 12.9747
16.9555 17.1001
k =-0.1310 0.1310 0.6551 ( 1307 PWs) bands (ev):
-38.7493 -38.7415 -38.7400 -38.7350 -38.7283 -4.7692 1.4194 1.6849
1.6944 1.9894 2.0426 4.4037 6.3352 6.6093 12.2142 13.2250
16.4485 17.5049
k = 0.7861-0.7861-0.2620 ( 1314 PWs) bands (ev):
-38.7479 -38.7411 -38.7407 -38.7364 -38.7333 -4.4976 1.5266 1.7083
1.8122 2.0359 2.1553 3.3036 5.5795 6.5687 12.2639 14.4935
16.3794 17.1843
k = 0.6551-0.6551-0.1310 ( 1309 PWs) bands (ev):
-38.7466 -38.7406 -38.7399 -38.7330 -38.7322 -4.4657 1.5780 1.6897
1.9297 2.0040 2.2046 3.0578 5.1512 6.8825 12.5532 15.0898
16.6858 17.2228
k = 0.5241-0.5241 0.0000 ( 1312 PWs) bands (ev):
-38.7461 -38.7433 -38.7432 -38.7335 -38.7332 -4.6968 1.5930 1.6361
1.7190 1.9769 2.0523 3.9092 5.4287 7.4225 12.9981 15.1715
15.7099 16.0355
k = 0.0000 0.0000 0.7861 ( 1303 PWs) bands (ev):
-38.7473 -38.7361 -38.7361 -38.7349 -38.7331 -4.5516 1.3684 1.7635
1.7635 2.0283 2.0568 3.9837 6.1471 6.1471 11.4792 12.3222
18.9655 19.1735
k = 0.9171-0.9171-0.1310 ( 1307 PWs) bands (ev):
-38.7500 -38.7382 -38.7376 -38.7334 -38.7328 -4.3615 1.4230 1.7962
1.8160 2.0542 2.1937 3.3895 5.4762 6.0341 11.6243 12.7063
18.6137 19.3318
k = 0.7861-0.7861 0.0000 ( 1306 PWs) bands (ev):
-38.7481 -38.7388 -38.7356 -38.7353 -38.7314 -4.3272 1.5207 1.7668
1.8836 2.0264 2.3641 3.1204 4.7440 6.3182 11.9821 14.4572
18.1097 18.2956
k = 0.0000 0.0000-1.0481 ( 1298 PWs) bands (ev):
-38.7483 -38.7345 -38.7345 -38.7341 -38.7287 -4.2997 1.3721 1.8322
1.8322 2.0672 2.2255 3.2015 5.8269 5.8269 11.1956 11.9538
20.4174 20.8199
k =-0.0000 0.2620 0.5241 ( 1315 PWs) bands (ev):
-38.7482 -38.7445 -38.7434 -38.7353 -38.7337 -4.9743 1.4645 1.6080
1.6333 1.9704 2.0321 4.8279 6.3888 7.4091 13.2803 13.3880
15.2465 16.6769
k = 0.9171-0.6551-0.3930 ( 1310 PWs) bands (ev):
-38.7453 -38.7439 -38.7393 -38.7338 -38.7323 -4.6391 1.5683 1.6371
1.7649 2.0087 2.0627 3.6343 5.7785 6.9511 13.2042 14.1217
15.4200 17.1480
k = 0.7861-0.5241-0.2620 ( 1316 PWs) bands (ev):
-38.7453 -38.7448 -38.7418 -38.7345 -38.7339 -4.4867 1.5941 1.6608
1.9251 2.0025 2.2708 2.8274 5.6482 6.7197 13.1807 13.9658
16.3300 17.6815
k = 1.0481-0.7861-0.2620 ( 1314 PWs) bands (ev):
-38.7503 -38.7403 -38.7398 -38.7385 -38.7319 -4.5084 1.4702 1.7154
1.7907 2.0383 2.0931 3.7615 5.6275 6.1661 12.5475 13.2118
16.3430 19.1854
k = 0.9171-0.6551-0.1310 ( 1305 PWs) bands (ev):
-38.7438 -38.7402 -38.7379 -38.7332 -38.7313 -4.3530 1.5568 1.7372
1.8853 2.0046 2.3199 3.1834 5.0121 5.9777 12.9255 14.5123
16.0620 18.0638
k = 0.7861-0.5241-0.0000 ( 1306 PWs) bands (ev):
-38.7430 -38.7421 -38.7369 -38.7332 -38.7320 -4.4118 1.5930 1.6943
1.9190 1.9828 2.2232 3.3040 4.8817 6.3597 13.3730 14.8850
15.5229 18.0101
k =-0.0000 0.2620-1.0481 ( 1302 PWs) bands (ev):
-38.7472 -38.7358 -38.7351 -38.7346 -38.7318 -4.2960 1.4718 1.7976
1.8471 2.0378 2.3258 3.1801 5.4801 5.4939 12.2282 12.9628
18.3548 18.4904
k = 0.0000 0.5241-1.0481 ( 1316 PWs) bands (ev):
-38.7429 -38.7428 -38.7395 -38.7376 -38.7363 -4.2923 1.5845 1.7715
1.9095 1.9566 2.4264 3.1523 5.1697 5.1969 14.0256 14.7552
15.8326 16.2425
the Fermi energy is 10.2132 ev
! total energy = -645.58323878 Ry
Harris-Foulkes estimate = -645.58323885 Ry
estimated scf accuracy < 0.00000007 Ry
total all-electron energy = -8452.353234 Ry
The total energy is the sum of the following terms:
one-electron contribution = -285.97780789 Ry
hartree contribution = 162.23613282 Ry
xc contribution = -75.83948100 Ry
ewald contribution = -209.61407184 Ry
one-center paw contrib. = -236.38801315 Ry
smearing contrib. (-TS) = 0.00000227 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = -0.00000000 0.00000000 -0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -5.37
-0.00003653 0.00000000 0.00000000 -5.37 0.00 0.00
0.00000000 -0.00003653 0.00000000 0.00 -5.37 0.00
0.00000000 0.00000000 -0.00003653 0.00 0.00 -5.37
number of scf cycles = 6
number of bfgs steps = 4
enthalpy old = -645.5832383658 Ry
enthalpy new = -645.5832387793 Ry
CASE: enthalpy_new < enthalpy_old
WARNING: bfgs curvature condition failed, Theta= 0.301
new trust radius = 0.0009664237 bohr
Message from routine volume:
axis vectors are left-handed
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 266.49164 a.u.^3 ( 39.48999 Ang^3 )
density = 6.06944 g/cm^3
CELL_PARAMETERS (alat= 10.71002286)
0.476900156 0.476900156 0.000000000
0.476900156 -0.000000000 0.476900156
0.000000000 0.476900156 0.476900156
ATOMIC_POSITIONS (crystal)
Zn -0.000000000 0.000000000 0.000000000
Se 0.250000000 0.250000000 0.250000000
Writing output data file ref0.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 27.97514, renormalised to 28.00000
total cpu time spent up to now is 94.1 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
total cpu time spent up to now is 95.2 secs
total energy = -645.58291386 Ry
Harris-Foulkes estimate = -645.81989705 Ry
estimated scf accuracy < 0.00024221 Ry
iteration # 2 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.65E-07, avg # of iterations = 3.0
total cpu time spent up to now is 96.7 secs
total energy = -645.58316898 Ry
Harris-Foulkes estimate = -645.58355632 Ry
estimated scf accuracy < 0.00103554 Ry
iteration # 3 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.65E-07, avg # of iterations = 2.2
total cpu time spent up to now is 97.8 secs
total energy = -645.58325342 Ry
Harris-Foulkes estimate = -645.58327372 Ry
estimated scf accuracy < 0.00009880 Ry
iteration # 4 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.53E-07, avg # of iterations = 1.0
total cpu time spent up to now is 98.7 secs
total energy = -645.58324408 Ry
Harris-Foulkes estimate = -645.58325552 Ry
estimated scf accuracy < 0.00005403 Ry
iteration # 5 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.93E-07, avg # of iterations = 1.0
total cpu time spent up to now is 99.5 secs
total energy = -645.58324004 Ry
Harris-Foulkes estimate = -645.58324541 Ry
estimated scf accuracy < 0.00002437 Ry
iteration # 6 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.70E-08, avg # of iterations = 1.0
total cpu time spent up to now is 100.4 secs
total energy = -645.58323748 Ry
Harris-Foulkes estimate = -645.58324065 Ry
estimated scf accuracy < 0.00001087 Ry
iteration # 7 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.88E-08, avg # of iterations = 1.0
total cpu time spent up to now is 101.2 secs
total energy = -645.58323682 Ry
Harris-Foulkes estimate = -645.58323797 Ry
estimated scf accuracy < 0.00000338 Ry
iteration # 8 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.21E-08, avg # of iterations = 2.0
total cpu time spent up to now is 102.2 secs
total energy = -645.58323771 Ry
Harris-Foulkes estimate = -645.58323706 Ry
estimated scf accuracy < 0.00000071 Ry
iteration # 9 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.55E-09, avg # of iterations = 2.0
total cpu time spent up to now is 103.3 secs
total energy = -645.58323666 Ry
Harris-Foulkes estimate = -645.58323788 Ry
estimated scf accuracy < 0.00000301 Ry
iteration # 10 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.55E-09, avg # of iterations = 2.0
total cpu time spent up to now is 104.4 secs
total energy = -645.58323674 Ry
Harris-Foulkes estimate = -645.58323694 Ry
estimated scf accuracy < 0.00000035 Ry
iteration # 11 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.26E-09, avg # of iterations = 2.0
total cpu time spent up to now is 105.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev):
-38.7481 -38.7481 -38.7481 -38.7330 -38.7330 -5.7129 1.4810 1.4810
1.4810 2.0051 2.0051 8.5910 8.5910 8.5910 10.4599 14.3063
14.3063 14.3063
k =-0.1311 0.1311 0.1311 ( 1315 PWs) bands (ev):
-38.7371 -38.7335 -38.7335 -38.7248 -38.7248 -5.5827 1.4760 1.5032
1.5032 2.0028 2.0028 7.1671 8.3927 8.3927 11.3939 14.3806
14.6144 14.6144
k =-0.2621 0.2621 0.2621 ( 1329 PWs) bands (ev):
-38.7405 -38.7374 -38.7374 -38.7288 -38.7288 -5.2391 1.5042 1.5510
1.5510 2.0046 2.0046 5.1605 7.9788 7.9788 11.6745 15.0395
15.0395 15.5778
k =-0.3932 0.3932 0.3932 ( 1314 PWs) bands (ev):
-38.7360 -38.7360 -38.7275 -38.7240 -38.7240 -4.8417 1.5886 1.5886
1.6992 2.0207 2.0207 3.4504 7.6249 7.6249 11.4608 15.0024
15.0024 17.1043
k = 0.5242-0.5242-0.5242 ( 1308 PWs) bands (ev):
-38.7331 -38.7331 -38.7299 -38.7199 -38.7199 -4.6557 1.6004 1.6004
2.0326 2.0326 2.2039 2.3670 7.4902 7.4902 11.3586 14.9037
14.9037 17.4519
k = 0.0000 0.0000 0.2621 ( 1315 PWs) bands (ev):
-38.7345 -38.7345 -38.7345 -38.7286 -38.7239 -5.5391 1.4531 1.5216
1.5216 1.9874 2.0156 7.2447 8.0355 8.0355 11.9148 13.5085
15.1284 15.1284
k =-0.1311 0.1311 0.3932 ( 1325 PWs) bands (ev):
-38.7404 -38.7358 -38.7352 -38.7316 -38.7261 -5.2654 1.4496 1.5708
1.5721 1.9783 2.0247 5.7228 7.5553 7.6433 12.5050 13.5842
15.5906 15.8044
k =-0.2621 0.2621 0.5242 ( 1306 PWs) bands (ev):
-38.7353 -38.7313 -38.7310 -38.7216 -38.7200 -4.8789 1.5327 1.6173
1.6511 2.0032 2.0357 4.0240 7.1179 7.2303 12.3344 14.3671
15.8578 15.9857
k = 0.6553-0.6553-0.3932 ( 1314 PWs) bands (ev):
-38.7348 -38.7325 -38.7319 -38.7234 -38.7232 -4.6097 1.5926 1.6331
1.9166 2.0353 2.1512 2.7384 6.6890 7.1955 12.2145 14.3716
15.5483 17.5434
k = 0.5242-0.5242-0.2621 ( 1311 PWs) bands (ev):
-38.7347 -38.7335 -38.7301 -38.7226 -38.7221 -4.6723 1.5995 1.6210
1.8395 2.0105 2.0667 3.1033 6.5352 7.4619 12.2859 14.5503
15.3533 17.3798
k = 0.3932-0.3932-0.1311 ( 1322 PWs) bands (ev):
-38.7380 -38.7356 -38.7339 -38.7306 -38.7236 -5.0122 1.5457 1.5819
1.5922 1.9864 2.0335 4.5575 6.7482 7.9196 12.4762 14.8639
15.2138 15.7291
k = 0.2621-0.2621 0.0000 ( 1321 PWs) bands (ev):
-38.7369 -38.7367 -38.7367 -38.7275 -38.7248 -5.3803 1.4730 1.5304
1.5466 1.9876 2.0157 6.1513 7.4404 8.3330 12.2218 14.2091
14.7870 15.4424
k = 0.0000 0.0000 0.5242 ( 1299 PWs) bands (ev):
-38.7320 -38.7303 -38.7303 -38.7220 -38.7191 -5.0791 1.3986 1.6331
1.6331 1.9622 2.0407 5.4965 6.9979 6.9979 12.3078 12.9906
16.9714 17.1160
k =-0.1311 0.1311 0.6553 ( 1307 PWs) bands (ev):
-38.7389 -38.7312 -38.7297 -38.7247 -38.7181 -4.7612 1.4270 1.6932
1.7027 1.9982 2.0515 4.4143 6.3457 6.6200 12.2267 13.2396
16.4645 17.5209
k = 0.7863-0.7863-0.2621 ( 1314 PWs) bands (ev):
-38.7376 -38.7309 -38.7304 -38.7260 -38.7230 -4.4892 1.5344 1.7166
1.8206 2.0448 2.1643 3.3125 5.5893 6.5793 12.2768 14.5092
16.3950 17.1996
k = 0.6553-0.6553-0.1311 ( 1309 PWs) bands (ev):
-38.7362 -38.7303 -38.7296 -38.7227 -38.7219 -4.4572 1.5860 1.6980
1.9382 2.0129 2.2136 3.0663 5.1606 6.8936 12.5667 15.1060
16.7007 17.2396
k = 0.5242-0.5242 0.0000 ( 1312 PWs) bands (ev):
-38.7357 -38.7330 -38.7329 -38.7232 -38.7229 -4.6888 1.6011 1.6443
1.7270 1.9857 2.0613 3.9192 5.4381 7.4343 13.0131 15.1870
15.7257 16.0501
k = 0.0000 0.0000 0.7863 ( 1303 PWs) bands (ev):
-38.7370 -38.7259 -38.7259 -38.7246 -38.7228 -4.5433 1.3758 1.7720
1.7720 2.0371 2.0657 3.9940 6.1572 6.1572 11.4907 12.3355
18.9854 19.1914
k = 0.9174-0.9174-0.1311 ( 1307 PWs) bands (ev):
-38.7396 -38.7279 -38.7272 -38.7231 -38.7225 -4.3528 1.4305 1.8047
1.8245 2.0631 2.2029 3.3989 5.4855 6.0441 11.6361 12.7198
18.6323 19.3494
k = 0.7863-0.7863 0.0000 ( 1306 PWs) bands (ev):
-38.7377 -38.7286 -38.7254 -38.7250 -38.7211 -4.3185 1.5284 1.7752
1.8922 2.0353 2.3737 3.1290 4.7526 6.3285 11.9944 14.4725
18.1269 18.3121
k = 0.0000 0.0000-1.0484 ( 1298 PWs) bands (ev):
-38.7379 -38.7243 -38.7243 -38.7238 -38.7185 -4.2909 1.3795 1.8407
1.8407 2.0761 2.2347 3.2106 5.8366 5.8366 11.2070 11.9666
20.4387 20.8400
k =-0.0000 0.2621 0.5242 ( 1315 PWs) bands (ev):
-38.7379 -38.7342 -38.7331 -38.7250 -38.7234 -4.9667 1.4722 1.6161
1.6415 1.9792 2.0410 4.8389 6.3992 7.4210 13.2974 13.4013
15.2597 16.6926
k = 0.9174-0.6553-0.3932 ( 1310 PWs) bands (ev):
-38.7350 -38.7336 -38.7290 -38.7235 -38.7220 -4.6310 1.5762 1.6452
1.7731 2.0176 2.0716 3.6437 5.7886 6.9623 13.2198 14.1354
15.4347 17.1638
k = 0.7863-0.5242-0.2621 ( 1316 PWs) bands (ev):
-38.7350 -38.7345 -38.7315 -38.7242 -38.7236 -4.4782 1.6022 1.6691
1.9337 2.0114 2.2801 2.8353 5.6583 6.7305 13.1966 13.9784
16.3459 17.6979
k = 1.0484-0.7863-0.2621 ( 1314 PWs) bands (ev):
-38.7399 -38.7300 -38.7295 -38.7282 -38.7216 -4.5000 1.4778 1.7237
1.7992 2.0472 2.1020 3.7714 5.6371 6.1763 12.5600 13.2264
16.3588 19.2035
k = 0.9174-0.6553-0.1311 ( 1305 PWs) bands (ev):
-38.7335 -38.7299 -38.7276 -38.7229 -38.7210 -4.3443 1.5647 1.7456
1.8938 2.0134 2.3294 3.1921 5.0211 5.9876 12.9387 14.5281
16.0771 18.0802
k = 0.7863-0.5242 0.0000 ( 1306 PWs) bands (ev):
-38.7327 -38.7318 -38.7266 -38.7229 -38.7217 -4.4032 1.6010 1.7026
1.9276 1.9916 2.2322 3.3130 4.8906 6.3701 13.3870 14.9008
15.5380 18.0256
k =-0.0000 0.2621-1.0484 ( 1302 PWs) bands (ev):
-38.7369 -38.7254 -38.7248 -38.7243 -38.7215 -4.2872 1.4793 1.8061
1.8557 2.0466 2.3353 3.1890 5.4893 5.5034 12.2405 12.9768
18.3720 18.5083
k = 0.0000 0.5242-1.0484 ( 1316 PWs) bands (ev):
-38.7326 -38.7325 -38.7292 -38.7273 -38.7261 -4.2835 1.5924 1.7800
1.9181 1.9653 2.4361 3.1610 5.1783 5.2062 14.0391 14.7728
15.8481 16.2559
the Fermi energy is 10.2308 ev
! total energy = -645.58323682 Ry
Harris-Foulkes estimate = -645.58323682 Ry
estimated scf accuracy < 3.9E-10 Ry
total all-electron energy = -8452.353232 Ry
The total energy is the sum of the following terms:
one-electron contribution = -285.87819190 Ry
hartree contribution = 162.20010256 Ry
xc contribution = -75.84110517 Ry
ewald contribution = -209.67610900 Ry
one-center paw contrib. = -236.38793558 Ry
smearing contrib. (-TS) = 0.00000227 Ry
convergence has been achieved in 11 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 2.61
0.00001777 0.00000000 0.00000000 2.61 0.00 0.00
0.00000000 0.00001777 0.00000000 0.00 2.61 0.00
0.00000000 0.00000000 0.00001777 0.00 0.00 2.61
number of scf cycles = 7
number of bfgs steps = 5
enthalpy old = -645.5832387793 Ry
enthalpy new = -645.5832368156 Ry
CASE: enthalpy_new > enthalpy_old
new trust radius = 0.0003937293 bohr
Message from routine volume:
axis vectors are left-handed
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 266.63186 a.u.^3 ( 39.51076 Ang^3 )
density = 6.06625 g/cm^3
CELL_PARAMETERS (alat= 10.71002286)
0.476983788 0.476983788 0.000000000
0.476983788 -0.000000000 0.476983788
0.000000000 0.476983788 0.476983788
ATOMIC_POSITIONS (crystal)
Zn -0.000000000 0.000000000 0.000000000
Se 0.250000000 0.250000000 0.250000000
Writing output data file ref0.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 28.01472, renormalised to 28.00000
total cpu time spent up to now is 108.6 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
total cpu time spent up to now is 109.7 secs
total energy = -645.58312817 Ry
Harris-Foulkes estimate = -645.44315661 Ry
estimated scf accuracy < 0.00008081 Ry
iteration # 2 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.89E-07, avg # of iterations = 3.0
total cpu time spent up to now is 111.2 secs
total energy = -645.58321736 Ry
Harris-Foulkes estimate = -645.58334772 Ry
estimated scf accuracy < 0.00034966 Ry
iteration # 3 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.89E-07, avg # of iterations = 2.1
total cpu time spent up to now is 112.2 secs
total energy = -645.58324433 Ry
Harris-Foulkes estimate = -645.58325166 Ry
estimated scf accuracy < 0.00003577 Ry
iteration # 4 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.28E-07, avg # of iterations = 1.0
total cpu time spent up to now is 113.1 secs
total energy = -645.58324088 Ry
Harris-Foulkes estimate = -645.58324510 Ry
estimated scf accuracy < 0.00001944 Ry
iteration # 5 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.94E-08, avg # of iterations = 1.0
total cpu time spent up to now is 114.0 secs
total energy = -645.58323957 Ry
Harris-Foulkes estimate = -645.58324139 Ry
estimated scf accuracy < 0.00000850 Ry
iteration # 6 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.04E-08, avg # of iterations = 1.0
total cpu time spent up to now is 114.8 secs
total energy = -645.58323873 Ry
Harris-Foulkes estimate = -645.58323978 Ry
estimated scf accuracy < 0.00000391 Ry
iteration # 7 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.40E-08, avg # of iterations = 1.0
total cpu time spent up to now is 115.7 secs
total energy = -645.58323805 Ry
Harris-Foulkes estimate = -645.58323888 Ry
estimated scf accuracy < 0.00000141 Ry
iteration # 8 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.02E-09, avg # of iterations = 2.0
total cpu time spent up to now is 116.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev):
-38.7547 -38.7547 -38.7547 -38.7395 -38.7395 -5.7169 1.4758 1.4758
1.4758 1.9993 1.9993 8.5829 8.5829 8.5829 10.4494 14.2985
14.2985 14.2985
k =-0.1310 0.1310 0.1310 ( 1315 PWs) bands (ev):
-38.7436 -38.7401 -38.7401 -38.7314 -38.7314 -5.5867 1.4708 1.4980
1.4980 1.9971 1.9971 7.1594 8.3848 8.3848 11.3837 14.3722
14.6064 14.6064
k =-0.2621 0.2621 0.2621 ( 1329 PWs) bands (ev):
-38.7471 -38.7440 -38.7440 -38.7353 -38.7353 -5.2435 1.4992 1.5457
1.5457 1.9988 1.9988 5.1540 7.9713 7.9713 11.6651 15.0313
15.0313 15.5679
k =-0.3931 0.3931 0.3931 ( 1314 PWs) bands (ev):
-38.7425 -38.7425 -38.7339 -38.7305 -38.7305 -4.8464 1.5833 1.5833
1.6942 2.0150 2.0150 3.4448 7.6176 7.6176 11.4517 14.9944
14.9944 17.0945
k = 0.5241-0.5241-0.5241 ( 1308 PWs) bands (ev):
-38.7396 -38.7396 -38.7364 -38.7264 -38.7264 -4.6607 1.5951 1.5951
2.0269 2.0269 2.1982 2.3626 7.4830 7.4830 11.3496 14.8959
14.8959 17.4430
k = 0.0000 0.0000 0.2621 ( 1315 PWs) bands (ev):
-38.7410 -38.7410 -38.7410 -38.7352 -38.7305 -5.5432 1.4480 1.5163
1.5163 1.9817 2.0099 7.2366 8.0279 8.0279 11.9042 13.5009
15.1200 15.1200
k =-0.1310 0.1310 0.3931 ( 1325 PWs) bands (ev):
-38.7470 -38.7423 -38.7417 -38.7382 -38.7327 -5.2697 1.4446 1.5655
1.5669 1.9726 2.0190 5.7157 7.5481 7.6359 12.4952 13.5759
15.5821 15.7956
k =-0.2621 0.2621 0.5241 ( 1306 PWs) bands (ev):
-38.7418 -38.7378 -38.7375 -38.7281 -38.7265 -4.8837 1.5276 1.6120
1.6459 1.9975 2.0299 4.0180 7.1108 7.2234 12.3252 14.3588
15.8492 15.9767
k = 0.6552-0.6552-0.3931 ( 1314 PWs) bands (ev):
-38.7413 -38.7390 -38.7384 -38.7299 -38.7297 -4.6147 1.5874 1.6278
1.9112 2.0295 2.1455 2.7334 6.6822 7.1885 12.2053 14.3638
15.5401 17.5333
k = 0.5241-0.5241-0.2621 ( 1311 PWs) bands (ev):
-38.7412 -38.7400 -38.7366 -38.7291 -38.7286 -4.6773 1.5943 1.6157
1.8343 2.0048 2.0610 3.0980 6.5286 7.4547 12.2765 14.5425
15.3452 17.3695
k = 0.3931-0.3931-0.1310 ( 1322 PWs) bands (ev):
-38.7446 -38.7421 -38.7404 -38.7372 -38.7301 -5.0168 1.5407 1.5766
1.5870 1.9807 2.0277 4.5512 6.7415 7.9120 12.4665 14.8556
15.2056 15.7197
k = 0.2621-0.2621 0.0000 ( 1321 PWs) bands (ev):
-38.7435 -38.7433 -38.7432 -38.7341 -38.7313 -5.3845 1.4680 1.5252
1.5413 1.9819 2.0099 6.1440 7.4334 8.3251 12.2115 14.2007
14.7789 15.4337
k = 0.0000 0.0000 0.5241 ( 1299 PWs) bands (ev):
-38.7385 -38.7369 -38.7369 -38.7285 -38.7256 -5.0835 1.3937 1.6278
1.6278 1.9565 2.0350 5.4893 6.9911 6.9911 12.3006 12.9811
16.9619 17.1065
k =-0.1310 0.1310 0.6552 ( 1307 PWs) bands (ev):
-38.7455 -38.7377 -38.7362 -38.7312 -38.7246 -4.7660 1.4222 1.6878
1.6974 1.9925 2.0457 4.4078 6.3394 6.6135 12.2192 13.2309
16.4549 17.5113
k = 0.7862-0.7862-0.2621 ( 1314 PWs) bands (ev):
-38.7441 -38.7374 -38.7369 -38.7326 -38.7295 -4.4943 1.5294 1.7112
1.8152 2.0391 2.1585 3.3071 5.5834 6.5729 12.2691 14.4998
16.3857 17.1905
k = 0.6552-0.6552-0.1310 ( 1309 PWs) bands (ev):
-38.7428 -38.7368 -38.7361 -38.7292 -38.7284 -4.4624 1.5808 1.6926
1.9327 2.0071 2.2078 3.0611 5.1549 6.8869 12.5587 15.0964
16.6918 17.2296
k = 0.5241-0.5241 0.0000 ( 1312 PWs) bands (ev):
-38.7423 -38.7395 -38.7395 -38.7297 -38.7295 -4.6937 1.5959 1.6390
1.7219 1.9800 2.0555 3.9131 5.4324 7.4272 13.0041 15.1778
15.7163 16.0414
k = 0.0000 0.0000 0.7862 ( 1303 PWs) bands (ev):
-38.7435 -38.7324 -38.7324 -38.7311 -38.7294 -4.5483 1.3710 1.7665
1.7665 2.0314 2.0599 3.9877 6.1511 6.1511 11.4838 12.3275
18.9735 19.1807
k = 0.9172-0.9172-0.1310 ( 1307 PWs) bands (ev):
-38.7462 -38.7344 -38.7338 -38.7296 -38.7290 -4.3581 1.4257 1.7992
1.8190 2.0573 2.1970 3.3931 5.4799 6.0381 11.6290 12.7117
18.6212 19.3389
k = 0.7862-0.7862 0.0000 ( 1306 PWs) bands (ev):
-38.7443 -38.7351 -38.7319 -38.7315 -38.7277 -4.3238 1.5234 1.7698
1.8866 2.0295 2.3675 3.1237 4.7474 6.3223 11.9870 14.4633
18.1166 18.3023
k = 0.0000 0.0000-1.0483 ( 1298 PWs) bands (ev):
-38.7445 -38.7308 -38.7308 -38.7303 -38.7250 -4.2962 1.3748 1.8352
1.8352 2.0703 2.2288 3.2050 5.8307 5.8307 11.2002 11.9589
20.4260 20.8280
k =-0.0000 0.2621 0.5241 ( 1315 PWs) bands (ev):
-38.7444 -38.7407 -38.7396 -38.7315 -38.7299 -4.9713 1.4673 1.6109
1.6362 1.9735 2.0352 4.8322 6.3929 7.4138 13.2872 13.3934
15.2518 16.6832
k = 0.9172-0.6552-0.3931 ( 1310 PWs) bands (ev):
-38.7415 -38.7401 -38.7355 -38.7300 -38.7285 -4.6359 1.5711 1.6399
1.7678 2.0118 2.0659 3.6379 5.7825 6.9556 13.2104 14.1273
15.4259 17.1544
k = 0.7862-0.5241-0.2621 ( 1316 PWs) bands (ev):
-38.7415 -38.7410 -38.7381 -38.7307 -38.7301 -4.4834 1.5970 1.6637
1.9281 2.0056 2.2741 2.8305 5.6522 6.7240 13.1871 13.9709
16.3364 17.6881
k = 1.0483-0.7862-0.2621 ( 1314 PWs) bands (ev):
-38.7465 -38.7365 -38.7360 -38.7347 -38.7281 -4.5051 1.4730 1.7183
1.7937 2.0415 2.0963 3.7653 5.6313 6.1701 12.5526 13.2177
16.3494 19.1927
k = 0.9172-0.6552-0.1310 ( 1305 PWs) bands (ev):
-38.7400 -38.7364 -38.7341 -38.7294 -38.7275 -4.3496 1.5596 1.7402
1.8883 2.0077 2.3233 3.1868 5.0157 5.9816 12.9308 14.5187
16.0681 18.0704
k = 0.7862-0.5241 0.0000 ( 1306 PWs) bands (ev):
-38.7393 -38.7384 -38.7331 -38.7294 -38.7282 -4.4084 1.5958 1.6972
1.9220 1.9859 2.2264 3.3075 4.8852 6.3638 13.3786 14.8914
15.5290 18.0164
k =-0.0000 0.2621-1.0483 ( 1302 PWs) bands (ev):
-38.7434 -38.7320 -38.7313 -38.7308 -38.7280 -4.2925 1.4745 1.8006
1.8501 2.0409 2.3292 3.1835 5.4838 5.4977 12.2332 12.9684
18.3617 18.4976
k = 0.0000 0.5241-1.0483 ( 1316 PWs) bands (ev):
-38.7391 -38.7390 -38.7357 -38.7338 -38.7326 -4.2889 1.5873 1.7745
1.9126 1.9597 2.4298 3.1557 5.1731 5.2005 14.0310 14.7623
15.8388 16.2479
the Fermi energy is 10.2203 ev
! total energy = -645.58323839 Ry
Harris-Foulkes estimate = -645.58323839 Ry
estimated scf accuracy < 4.2E-09 Ry
total all-electron energy = -8452.353233 Ry
The total energy is the sum of the following terms:
one-electron contribution = -285.93818512 Ry
hartree contribution = 162.22261953 Ry
xc contribution = -75.84035432 Ry
ewald contribution = -209.63934562 Ry
one-center paw contrib. = -236.38797512 Ry
smearing contrib. (-TS) = 0.00000227 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -0.40
-0.00000270 0.00000000 0.00000000 -0.40 0.00 0.00
0.00000000 -0.00000270 0.00000000 0.00 -0.40 0.00
0.00000000 0.00000000 -0.00000270 0.00 0.00 -0.40
Message from routine volume:
axis vectors are left-handed
bfgs converged in 8 scf cycles and 5 bfgs steps
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03Ry/Bohr, cell < 5.0E-01kbar)
End of BFGS Geometry Optimization
Final enthalpy = -645.5832383887 Ry
Begin final coordinates
new unit-cell volume = 266.63186 a.u.^3 ( 39.51076 Ang^3 )
density = 6.06625 g/cm^3
CELL_PARAMETERS (alat= 10.71002286)
0.476983788 0.476983788 0.000000000
0.476983788 -0.000000000 0.476983788
0.000000000 0.476983788 0.476983788
ATOMIC_POSITIONS (crystal)
Zn -0.000000000 0.000000000 0.000000000
Se 0.250000000 0.250000000 0.250000000
End final coordinates
Writing output data file ref0.save/
A final scf calculation at the relaxed structure.
The G-vectors are recalculated for the final unit cell
Results may differ from those at the preceding step.
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 133 72 23 2924 1147 204
Max 134 73 24 2928 1149 206
Sum 1069 583 187 23409 9185 1639
bravais-lattice index = 0
lattice parameter (alat) = 10.7100 a.u.
unit-cell volume = 266.6319 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 28.00
number of Kohn-Sham states= 18
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 300.0000 Ry
convergence threshold = 1.0E-07
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
celldm(1)= 10.710023 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) = ( 0.476984 0.476984 0.000000 )
a(2) = ( 0.476984 -0.000000 0.476984 )
a(3) = ( 0.000000 0.476984 0.476984 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.048254 1.048254 -1.048254 )
b(2) = ( 1.048254 -1.048254 1.048254 )
b(3) = ( -1.048254 1.048254 1.048254 )
PseudoPot. # 1 for Zn read from file:
../../../QE/pseudo/Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF
MD5 check sum: c608214d9520ac179f507641260889e3
Pseudo is Projector augmented-wave + core cor, Zval = 12.0
Generated using "atomic" code by A. Dal Corso v.6.2.2
Shape of augmentation charge: PSQ
Using radial grid of 1201 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 Se read from file:
../../../QE/pseudo/Se.pbe-dn-kjpaw_psl.1.0.0.UPF
MD5 check sum: ac240dd2bae32a30e0bf3a38df9c8785
Pseudo is Projector augmented-wave + core cor, Zval = 16.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1211 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
atomic species valence mass pseudopotential
Zn 12.00 65.38000 Zn( 1.00)
Se 16.00 78.96000 Se( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Zn tau( 1) = ( 0.0000000 -0.0000000 0.0000000 )
2 Se tau( 2) = ( 0.2384919 0.2384919 0.2384919 )
number of k points= 29 Methfessel-Paxton smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039063
k( 2) = ( -0.1310317 0.1310317 0.1310317), wk = 0.0312500
k( 3) = ( -0.2620634 0.2620634 0.2620634), wk = 0.0312500
k( 4) = ( -0.3930951 0.3930951 0.3930951), wk = 0.0312500
k( 5) = ( 0.5241268 -0.5241268 -0.5241268), wk = 0.0156250
k( 6) = ( 0.0000000 0.0000000 0.2620634), wk = 0.0234375
k( 7) = ( -0.1310317 0.1310317 0.3930951), wk = 0.0937500
k( 8) = ( -0.2620634 0.2620634 0.5241268), wk = 0.0937500
k( 9) = ( 0.6551585 -0.6551585 -0.3930951), wk = 0.0937500
k( 10) = ( 0.5241268 -0.5241268 -0.2620634), wk = 0.0937500
k( 11) = ( 0.3930951 -0.3930951 -0.1310317), wk = 0.0937500
k( 12) = ( 0.2620634 -0.2620634 0.0000000), wk = 0.0468750
k( 13) = ( 0.0000000 0.0000000 0.5241268), wk = 0.0234375
k( 14) = ( -0.1310317 0.1310317 0.6551585), wk = 0.0937500
k( 15) = ( 0.7861902 -0.7861902 -0.2620634), wk = 0.0937500
k( 16) = ( 0.6551585 -0.6551585 -0.1310317), wk = 0.0937500
k( 17) = ( 0.5241268 -0.5241268 0.0000000), wk = 0.0468750
k( 18) = ( 0.0000000 0.0000000 0.7861902), wk = 0.0234375
k( 19) = ( 0.9172220 -0.9172220 -0.1310317), wk = 0.0937500
k( 20) = ( 0.7861902 -0.7861902 0.0000000), wk = 0.0468750
k( 21) = ( 0.0000000 0.0000000 -1.0482537), wk = 0.0117188
k( 22) = ( -0.0000000 0.2620634 0.5241268), wk = 0.0937500
k( 23) = ( 0.9172220 -0.6551585 -0.3930951), wk = 0.1875000
k( 24) = ( 0.7861902 -0.5241268 -0.2620634), wk = 0.0937500
k( 25) = ( 1.0482537 -0.7861902 -0.2620634), wk = 0.0937500
k( 26) = ( 0.9172220 -0.6551585 -0.1310317), wk = 0.1875000
k( 27) = ( 0.7861902 -0.5241268 0.0000000), wk = 0.0937500
k( 28) = ( -0.0000000 0.2620634 -1.0482537), wk = 0.0468750
k( 29) = ( 0.0000000 0.5241268 -1.0482537), wk = 0.0234375
Dense grid: 23409 G-vectors FFT dimensions: ( 40, 40, 40)
Smooth grid: 9185 G-vectors FFT dimensions: ( 30, 30, 30)
Estimated max dynamical RAM per process > 21.59 MB
Estimated total dynamical RAM > 172.75 MB
Check: negative core charge= -0.000002
Initial potential from superposition of free atoms
starting charge 27.99620, renormalised to 28.00000
Starting wfcs are 18 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 119.9 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 9.7
total cpu time spent up to now is 122.9 secs
total energy = -645.50828023 Ry
Harris-Foulkes estimate = -645.52628881 Ry
estimated scf accuracy < 0.03678687 Ry
iteration # 2 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.31E-04, avg # of iterations = 2.0
total cpu time spent up to now is 124.0 secs
total energy = -645.51200042 Ry
Harris-Foulkes estimate = -645.51776460 Ry
estimated scf accuracy < 0.00923323 Ry
iteration # 3 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.30E-05, avg # of iterations = 2.2
total cpu time spent up to now is 125.1 secs
total energy = -645.51465144 Ry
Harris-Foulkes estimate = -645.51640777 Ry
estimated scf accuracy < 0.00356260 Ry
iteration # 4 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.27E-05, avg # of iterations = 2.0
total cpu time spent up to now is 126.2 secs
total energy = -645.51545847 Ry
Harris-Foulkes estimate = -645.51548602 Ry
estimated scf accuracy < 0.00008864 Ry
iteration # 5 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.17E-07, avg # of iterations = 2.1
total cpu time spent up to now is 127.4 secs
total energy = -645.51547921 Ry
Harris-Foulkes estimate = -645.51547922 Ry
estimated scf accuracy < 0.00000271 Ry
iteration # 6 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.67E-09, avg # of iterations = 2.0
total cpu time spent up to now is 128.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1139 PWs) bands (ev):
-38.8990 -38.8990 -38.8990 -38.8930 -38.8930 -5.7195 1.4757 1.4757
1.4757 1.9990 1.9990 8.5816 8.5816 8.5816 10.4420 14.2951
14.2951 14.2951
k =-0.1310 0.1310 0.1310 ( 1143 PWs) bands (ev):
-38.9101 -38.9100 -38.9100 -38.8915 -38.8915 -5.5895 1.4704 1.4975
1.4975 1.9966 1.9966 7.1573 8.3834 8.3834 11.3774 14.3685
14.6030 14.6030
k =-0.2621 0.2621 0.2621 ( 1146 PWs) bands (ev):
-38.9256 -38.9256 -38.8991 -38.8991 -38.8947 -5.2464 1.4987 1.5452
1.5452 1.9983 1.9983 5.1522 7.9698 7.9698 11.6597 15.0281
15.0281 15.5631
k =-0.3931 0.3931 0.3931 ( 1143 PWs) bands (ev):
-38.9247 -38.9207 -38.9207 -38.8916 -38.8916 -4.8496 1.5828 1.5828
1.6935 2.0145 2.0145 3.4435 7.6162 7.6162 11.4466 14.9914
14.9914 17.0898
k = 0.5241-0.5241-0.5241 ( 1158 PWs) bands (ev):
-38.9457 -38.9236 -38.9236 -38.9133 -38.9133 -4.6640 1.5946 1.5946
2.0264 2.0264 2.1974 2.3616 7.4816 7.4816 11.3445 14.8929
14.8929 17.4390
k = 0.0000 0.0000 0.2621 ( 1155 PWs) bands (ev):
-38.9205 -38.9205 -38.9180 -38.9083 -38.9052 -5.5460 1.4475 1.5158
1.5158 1.9812 2.0093 7.2342 8.0265 8.0265 11.8981 13.4975
15.1164 15.1164
k =-0.1310 0.1310 0.3931 ( 1134 PWs) bands (ev):
-38.9101 -38.9048 -38.8996 -38.8934 -38.8818 -5.2727 1.4441 1.5651
1.5663 1.9722 2.0185 5.7138 7.5468 7.6344 12.4900 13.5721
15.5786 15.7921
k =-0.2621 0.2621 0.5241 ( 1141 PWs) bands (ev):
-38.9163 -38.9127 -38.9056 -38.9032 -38.8978 -4.8869 1.5270 1.6115
1.6453 1.9969 2.0294 4.0166 7.1093 7.2221 12.3205 14.3555
15.8461 15.9725
k = 0.6552-0.6552-0.3931 ( 1135 PWs) bands (ev):
-38.9161 -38.9075 -38.9037 -38.8983 -38.8920 -4.6181 1.5869 1.6273
1.9107 2.0291 2.1449 2.7324 6.6808 7.1873 12.2006 14.3607
15.5372 17.5289
k = 0.5241-0.5241-0.2621 ( 1140 PWs) bands (ev):
-38.9215 -38.9105 -38.9059 -38.9048 -38.8982 -4.6806 1.5938 1.6152
1.8337 2.0043 2.0605 3.0969 6.5272 7.4534 12.2717 14.5394
15.3423 17.3646
k = 0.3931-0.3931-0.1310 ( 1134 PWs) bands (ev):
-38.9082 -38.9061 -38.8993 -38.8965 -38.8892 -5.0199 1.5401 1.5762
1.5865 1.9802 2.0272 4.5496 6.7401 7.9107 12.4615 14.8521
15.2026 15.7152
k = 0.2621-0.2621 0.0000 ( 1151 PWs) bands (ev):
-38.9195 -38.9161 -38.9154 -38.9108 -38.9017 -5.3874 1.4674 1.5247
1.5408 1.9813 2.0094 6.1418 7.4319 8.3237 12.2057 14.1970
14.7757 15.4300
k = 0.0000 0.0000 0.5241 ( 1118 PWs) bands (ev):
-38.8921 -38.8830 -38.8830 -38.8827 -38.8763 -5.0866 1.3931 1.6272
1.6272 1.9559 2.0344 5.4873 6.9900 6.9900 12.2970 12.9768
16.9583 16.9583
k =-0.1310 0.1310 0.6552 ( 1131 PWs) bands (ev):
-38.9122 -38.9008 -38.8957 -38.8893 -38.8890 -4.7693 1.4216 1.6873
1.6968 1.9918 2.0452 4.4063 6.3381 6.6123 12.2156 13.2271
16.4507 17.5079
k = 0.7862-0.7862-0.2621 ( 1141 PWs) bands (ev):
-38.9186 -38.9144 -38.9097 -38.9067 -38.8945 -4.4977 1.5289 1.7107
1.8146 2.0386 2.1579 3.3059 5.5820 6.5717 12.2655 14.4960
16.3814 17.1872
k = 0.6552-0.6552-0.1310 ( 1139 PWs) bands (ev):
-38.9172 -38.9116 -38.9112 -38.9025 -38.9005 -4.4659 1.5803 1.6921
1.9321 2.0066 2.2071 3.0600 5.1536 6.8856 12.5550 15.0921
16.6886 17.2250
k = 0.5241-0.5241 0.0000 ( 1135 PWs) bands (ev):
-38.9135 -38.9077 -38.8997 -38.8981 -38.8981 -4.6970 1.5954 1.6385
1.7213 1.9795 2.0550 3.9117 5.4312 7.4258 13.0001 15.1735
15.7119 16.0383
k = 0.0000 0.0000 0.7862 ( 1142 PWs) bands (ev):
-38.9164 -38.9108 -38.9108 -38.9092 -38.8920 -4.5518 1.3705 1.7659
1.7659 2.0307 2.0594 3.9864 6.1500 6.1500 11.4803 12.3242
18.9678 19.1768
k = 0.9172-0.9172-0.1310 ( 1139 PWs) bands (ev):
-38.9201 -38.9147 -38.9057 -38.9029 -38.8940 -4.3616 1.4252 1.7986
1.8184 2.0569 2.1962 3.3920 5.4787 6.0370 11.6255 12.7084
18.6162 19.3352
k = 0.7862-0.7862 0.0000 ( 1136 PWs) bands (ev):
-38.9141 -38.9121 -38.9096 -38.9031 -38.8962 -4.3274 1.5229 1.7692
1.8860 2.0290 2.3668 3.1227 4.7463 6.3211 11.9836 14.4597
18.1118 18.2988
k = 0.0000 0.0000-1.0483 ( 1138 PWs) bands (ev):
-38.9141 -38.9141 -38.9085 -38.9017 -38.8944 -4.2998 1.3742 1.8346
1.8346 2.0699 2.2279 3.2041 5.8297 5.8297 11.1966 11.9558
20.4198 20.8242
k =-0.0000 0.2621 0.5241 ( 1131 PWs) bands (ev):
-38.9084 -38.9019 -38.9007 -38.8882 -38.8849 -4.9744 1.4667 1.6103
1.6357 1.9729 2.0347 4.8305 6.3916 7.4124 13.2828 13.3893
15.2484 16.6797
k = 0.9172-0.6552-0.3931 ( 1140 PWs) bands (ev):
-38.9231 -38.9117 -38.9041 -38.9020 -38.8978 -4.6393 1.5706 1.6394
1.7672 2.0113 2.0653 3.6366 5.7812 6.9542 13.2063 14.1238
15.4220 17.1508
k = 0.7862-0.5241-0.2621 ( 1128 PWs) bands (ev):
-38.9123 -38.9067 -38.8960 -38.8916 -38.8813 -4.4868 1.5965 1.6633
1.9276 2.0052 2.2735 2.8295 5.6508 6.7228 13.1829 13.9677
16.3327 17.6841
k = 1.0483-0.7862-0.2621 ( 1142 PWs) bands (ev):
-38.9158 -38.9135 -38.9113 -38.9052 -38.8969 -4.5086 1.4725 1.7178
1.7932 2.0410 2.0957 3.7640 5.6301 6.1689 12.5490 13.2142
16.3452 19.1891
k = 0.9172-0.6552-0.1310 ( 1141 PWs) bands (ev):
-38.9187 -38.9150 -38.9094 -38.9056 -38.8990 -4.3532 1.5591 1.7396
1.8877 2.0072 2.3226 3.1857 5.0145 5.9804 12.9274 14.5149
16.0641 18.0663
k = 0.7862-0.5241 0.0000 ( 1138 PWs) bands (ev):
-38.9164 -38.9159 -38.9062 -38.9046 -38.8920 -4.4119 1.5954 1.6967
1.9214 1.9854 2.2258 3.3063 4.8841 6.3625 13.3752 14.8872
15.5250 18.0127
k =-0.0000 0.2621-1.0483 ( 1142 PWs) bands (ev):
-38.9168 -38.9152 -38.9130 -38.9129 -38.8959 -4.2962 1.4739 1.7999
1.8496 2.0404 2.3283 3.1826 5.4825 5.4967 12.2296 12.9651
18.3578 18.4928
k = 0.0000 0.5241-1.0483 ( 1144 PWs) bands (ev):
-38.9245 -38.9144 -38.9142 -38.9067 -38.9058 -4.2925 1.5868 1.7739
1.9122 1.9591 2.4291 3.1547 5.1718 5.1995 14.0278 14.7585
15.8347 16.2441
the Fermi energy is 10.2129 ev
! total energy = -645.51547993 Ry
Harris-Foulkes estimate = -645.51547984 Ry
estimated scf accuracy < 0.00000006 Ry
total all-electron energy = -8452.285475 Ry
The total energy is the sum of the following terms:
one-electron contribution = -285.72517007 Ry
hartree contribution = 162.08358716 Ry
xc contribution = -75.81270923 Ry
ewald contribution = -209.63934562 Ry
one-center paw contrib. = -236.42184443 Ry
smearing contrib. (-TS) = 0.00000227 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = -0.00000000 0.00000000 -0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -268.92
-0.00182807 0.00000000 -0.00000000 -268.92 0.00 -0.00
0.00000000 -0.00182807 -0.00000000 0.00 -268.92 -0.00
-0.00000000 -0.00000000 -0.00182807 -0.00 -0.00 -268.92
Writing output data file ref0.save/
init_run : 2.47s CPU 3.03s WALL ( 2 calls)
electrons : 67.68s CPU 99.80s WALL ( 9 calls)
update_pot : 6.45s CPU 6.57s WALL ( 7 calls)
forces : 4.22s CPU 4.35s WALL ( 9 calls)
stress : 10.87s CPU 10.98s WALL ( 9 calls)
Called by init_run:
wfcinit : 0.40s CPU 0.82s WALL ( 2 calls)
potinit : 0.44s CPU 0.47s WALL ( 2 calls)
hinit0 : 1.53s CPU 1.63s WALL ( 2 calls)
Called by electrons:
c_bands : 44.01s CPU 72.63s WALL ( 91 calls)
sum_band : 8.99s CPU 11.01s WALL ( 91 calls)
v_of_rho : 1.36s CPU 1.47s WALL ( 99 calls)
newd : 2.83s CPU 2.87s WALL ( 99 calls)
PAW_pot : 12.33s CPU 13.06s WALL ( 106 calls)
mix_rho : 0.18s CPU 0.25s WALL ( 91 calls)
Called by c_bands:
init_us_2 : 0.68s CPU 0.82s WALL ( 6061 calls)
cegterg : 42.47s CPU 70.64s WALL ( 2639 calls)
Called by sum_band:
sum_band:bec : 0.03s CPU 0.04s WALL ( 2842 calls)
addusdens : 2.85s CPU 2.88s WALL ( 91 calls)
Called by *egterg:
h_psi : 26.07s CPU 35.05s WALL ( 7976 calls)
s_psi : 0.29s CPU 0.37s WALL ( 7976 calls)
g_psi : 0.12s CPU 0.17s WALL ( 5279 calls)
cdiaghg : 12.45s CPU 28.65s WALL ( 7686 calls)
Called by h_psi:
h_psi:pot : 25.94s CPU 34.92s WALL ( 7976 calls)
h_psi:calbec : 0.90s CPU 1.42s WALL ( 7976 calls)
vloc_psi : 24.70s CPU 33.06s WALL ( 7976 calls)
add_vuspsi : 0.32s CPU 0.40s WALL ( 7976 calls)
General routines
calbec : 1.43s CPU 2.20s WALL ( 12123 calls)
fft : 0.91s CPU 1.09s WALL ( 1502 calls)
ffts : 0.03s CPU 0.04s WALL ( 190 calls)
fftw : 27.70s CPU 37.26s WALL ( 284172 calls)
interpolate : 0.10s CPU 0.11s WALL ( 99 calls)
Parallel routines
fft_scatt_xy : 2.18s CPU 2.68s WALL ( 285864 calls)
fft_scatt_yz : 9.35s CPU 14.66s WALL ( 285864 calls)
PWSCF : 1m35.26s CPU 2m14.61s WALL
This run was terminated on: 10:15:33 24Sep2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
-------------- next part --------------
&control
calculation='vc-relax',
prefix='ref0',
tstress=.true.,
tprnfor=.true.,
disk_io='low',
pseudo_dir = '../../../QE/pseudo',
outdir='./tmp'
/
&system
ibrav=0,
A = 5.6675
nat = 2
ntyp = 2
ecutwfc=40,
ecutrho=300,
occupations='smearing',
smearing='methfessel-paxton',
degauss=0.02,
tot_charge=0
/
&electrons
mixing_beta = 0.7,
conv_thr = 1.0d-5
/
&ions
/
&cell
/
CELL_PARAMETERS {alat}
0.500000000000000 0.500000000000000 0.000000000000000
0.500000000000000 0.000000000000000 0.500000000000000
0.000000000000000 0.500000000000000 0.500000000000000
ATOMIC_SPECIES
Zn 65.38000 Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF
Se 78.96000 Se.pbe-dn-kjpaw_psl.1.0.0.UPF
K_POINTS {automatic}
8 8 8 0 0 0
ATOMIC_POSITIONS {crystal}
Zn 0.000000000000000 0.000000000000000 0.000000000000000
Se 0.250000000000000 0.250000000000000 0.250000000000000
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