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Reference outputs updated to reflect different PPs. The new outputs were 

produced by the 3 Jan 2011 version of the code. Changes made after that
date produce minor differences (only in variable-cell MD). These do not
seem to be significant, but this aspect should be better investigated.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7468 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2011-02-02 09:33:05 +00:00
parent a44fb883bf
commit 481d2fd3a7
4 changed files with 1898 additions and 1894 deletions
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147
cptests/sio2-us-lda.ref1
View File

@ -1,5 +1,5 @@
Program CP v.4.2 starts on 30Aug2010 at 11:55:31
Program CP v.> 4.2 starts on 2Feb2011 at 9:51:39
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -7,6 +7,7 @@
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
Waiting for input...
Job Title: MD Simulation
@ -15,11 +16,11 @@
----------------------------------
Reading pseudopotential for specie # 1 from file :
/scratch/daily_test/espresso/pseudo/O.pz-rrkjus.UPF
/home/giannozz/CVS/espresso2/pseudo/O.pz-rrkjus.UPF
file type is 20: UPF
Reading pseudopotential for specie # 2 from file :
/scratch/daily_test/espresso/pseudo/Si.pz-rrkj.UPF
/home/giannozz/CVS/espresso2/pseudo/Si.pz-vbc.UPF
file type is 20: UPF
@ -144,7 +145,7 @@
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
40 64 40 40 64 40 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 40 64 40
Local number of cell to store the grid ( nnrx ) = 102400
Local number of cell to store the grid ( nrxx ) = 102400
Number of x-y planes for each processors:
nr3l = 40
@ -154,7 +155,7 @@
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
27 45 30 27 45 30 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 45 30
Local number of cell to store the grid ( nnrx ) = 36450
Local number of cell to store the grid ( nrxx ) = 36450
Number of x-y planes for each processors:
nr3sl = 30
@ -164,7 +165,7 @@
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
24 24 24 24 24 24 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24
Local number of cell to store the grid ( nnrx ) = 13824
Local number of cell to store the grid ( nrxx ) = 13824
unit vectors of box grid cell
in real space: in reciprocal space:
@ -175,13 +176,13 @@
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngmt) MinLocal MaxLocal Average
Global(ngm_g) MinLocal MaxLocal Average
23643 23643 23643 23643.00
Smooth Mesh
Global(ngst) MinLocal MaxLocal Average
Global(ngms_g) MinLocal MaxLocal Average
9216 9216 9216 9216.00
Wave function Mesh
Global(ngwt) MinLocal MaxLocal Average
Global(ngw_g) MinLocal MaxLocal Average
1153 1153 1153 1153.00
Small box Mesh
@ -250,8 +251,8 @@
4 indv= 2 ang. mom= 1
dion
0.3001 0.0000
0.0000 0.1270
0.7619 0.0000
0.0000 1.8417
Short Legend and Physical Units in the Output
---------------------------------------------
@ -278,33 +279,33 @@
formf: eself= 210.64152
formf: vps(g=0)= -0.0099256 rhops(g=0)= -0.0039295
formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261
formf: vps(g=0)= -0.0075483 rhops(g=0)= -0.0026197
formf: sum_g vps(g)= -0.5132699 sum_g rhops(g)= -0.3604841
Delta V(G=0): 0.197520Ry, 5.374779eV
formf: vps(g=0)= -0.0098400 rhops(g=0)= -0.0026197
formf: sum_g vps(g)= -2.3753533 sum_g rhops(g)= -0.3604841
Delta V(G=0): 0.197519Ry, 5.374775eV
from rhoofr: total integrated electronic density
in g-space = 96.000000 in r-space = 96.000000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 9.19692 0.0 0.0 52.58108 52.58108 52.58108 61.77800 0.0000 0.0000 0.0000 0.0000
2 22.75379 0.0 0.0 25.74921 25.74921 25.74921 48.50300 0.0000 0.0000 0.0000 0.0000
3 35.34382 0.0 0.0 -10.86446 -10.86446 -10.86446 24.47936 0.0000 0.0000 0.0000 0.0000
4 43.09853 0.0 0.0 -50.87737 -50.87737 -50.87737 -7.77884 0.0000 0.0000 0.0000 0.0000
5 44.62193 0.0 0.0 -88.14413 -88.14413 -88.14413 -43.52221 0.0000 0.0000 0.0000 0.0000
6 40.79485 0.0 0.0 -118.73736 -118.73736 -118.73736 -77.94251 0.0000 0.0000 0.0000 0.0000
7 33.90421 0.0 0.0 -141.64305 -141.64305 -141.64305 -107.73884 0.0000 0.0000 0.0000 0.0000
8 26.29848 0.0 0.0 -157.86551 -157.86551 -157.86551 -131.56703 0.0000 0.0000 0.0000 0.0000
9 19.53173 0.0 0.0 -169.14857 -169.14857 -169.14857 -149.61685 0.0000 0.0000 0.0000 0.0000
10 14.24474 0.0 0.0 -177.13567 -177.13567 -177.13567 -162.89093 0.0000 0.0000 0.0000 0.0000
11 10.44351 0.0 0.0 -183.04140 -183.04140 -183.04140 -172.59789 0.0000 0.0000 0.0000 0.0000
12 7.83290 0.0 0.0 -187.63420 -187.63420 -187.63420 -179.80130 0.0000 0.0000 0.0000 0.0000
13 6.05414 0.0 0.0 -191.34658 -191.34658 -191.34658 -185.29244 0.0000 0.0000 0.0000 0.0000
14 4.80650 0.0 0.0 -194.40548 -194.40548 -194.40548 -189.59898 0.0000 0.0000 0.0000 0.0000
15 3.88392 0.0 0.0 -196.93468 -196.93468 -196.93468 -193.05076 0.0000 0.0000 0.0000 0.0000
16 3.16506 0.0 0.0 -199.01710 -199.01710 -199.01710 -195.85204 0.0000 0.0000 0.0000 0.0000
17 2.58645 0.0 0.0 -200.72367 -200.72367 -200.72367 -198.13722 0.0000 0.0000 0.0000 0.0000
18 2.11645 0.0 0.0 -202.12140 -202.12140 -202.12140 -200.00495 0.0000 0.0000 0.0000 0.0000
19 1.73703 0.0 0.0 -203.27195 -203.27195 -203.27195 -201.53492 0.0000 0.0000 0.0000 0.0000
1 9.20240 0.0 0.0 52.34045 52.34045 52.34045 61.54286 0.0000 0.0000 0.0000 0.0000
2 22.75324 0.0 0.0 25.50659 25.50659 25.50659 48.25983 0.0000 0.0000 0.0000 0.0000
3 35.31178 0.0 0.0 -11.06622 -11.06622 -11.06622 24.24556 0.0000 0.0000 0.0000 0.0000
4 43.01835 0.0 0.0 -50.98428 -50.98428 -50.98428 -7.96593 0.0000 0.0000 0.0000 0.0000
5 44.50303 0.0 0.0 -88.12768 -88.12768 -88.12768 -43.62465 0.0000 0.0000 0.0000 0.0000
6 40.66587 0.0 0.0 -118.60787 -118.60787 -118.60787 -77.94200 0.0000 0.0000 0.0000 0.0000
7 33.79277 0.0 0.0 -141.43394 -141.43394 -141.43394 -107.64117 0.0000 0.0000 0.0000 0.0000
8 26.21847 0.0 0.0 -157.61215 -157.61215 -157.61215 -131.39367 0.0000 0.0000 0.0000 0.0000
9 19.48386 0.0 0.0 -168.87768 -168.87768 -168.87768 -149.39382 0.0000 0.0000 0.0000 0.0000
10 14.22276 0.0 0.0 -176.86405 -176.86405 -176.86405 -162.64129 0.0000 0.0000 0.0000 0.0000
11 10.43957 0.0 0.0 -182.77843 -182.77843 -182.77843 -172.33886 0.0000 0.0000 0.0000 0.0000
12 7.84017 0.0 0.0 -187.38443 -187.38443 -187.38443 -179.54426 0.0000 0.0000 0.0000 0.0000
13 6.06750 0.0 0.0 -191.11159 -191.11159 -191.11159 -185.04408 0.0000 0.0000 0.0000 0.0000
14 4.82241 0.0 0.0 -194.18502 -194.18502 -194.18502 -189.36261 0.0000 0.0000 0.0000 0.0000
15 3.90000 0.0 0.0 -196.72736 -196.72736 -196.72736 -192.82735 0.0000 0.0000 0.0000 0.0000
16 3.17983 0.0 0.0 -198.82088 -198.82088 -198.82088 -195.64105 0.0000 0.0000 0.0000 0.0000
17 2.59911 0.0 0.0 -200.53631 -200.53631 -200.53631 -197.93720 0.0000 0.0000 0.0000 0.0000
18 2.12669 0.0 0.0 -201.94074 -201.94074 -201.94074 -199.81405 0.0000 0.0000 0.0000 0.0000
19 1.74493 0.0 0.0 -203.09614 -203.09614 -203.09614 -201.35121 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 20
@ -312,27 +313,27 @@
in g-space = 96.000000 in r-space = 96.000000
total energy = -204.22832 Hartree a.u.
kinetic energy = 101.39680 Hartree a.u.
electrostatic energy = -198.66298 Hartree a.u.
total energy = -204.05590 Hartree a.u.
kinetic energy = 101.25083 Hartree a.u.
electrostatic energy = -198.76234 Hartree a.u.
esr = 0.42693 Hartree a.u.
eself = 210.64152 Hartree a.u.
pseudopotential energy = -96.34873 Hartree a.u.
n-l pseudopotential energy = 37.25038 Hartree a.u.
exchange-correlation energy = -47.86379 Hartree a.u.
pseudopotential energy = -96.58787 Hartree a.u.
n-l pseudopotential energy = 37.89083 Hartree a.u.
exchange-correlation energy = -47.84736 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-25.22 -24.64 -24.36 -23.93 -23.86 -23.47 -23.17 -22.75 -22.33 -22.16
-21.88 -21.12 -12.21 -11.71 -11.32 -10.94 -9.52 -9.47 -9.00 -8.86
-8.71 -8.32 -8.21 -7.50 -7.07 -6.86 -6.66 -6.56 -6.19 -5.83
-5.51 -5.29 -5.00 -4.97 -4.84 -4.40 -4.17 -3.63 -3.24 -2.65
-2.13 -1.42 -0.54 2.79 4.41 7.38 9.39 10.07
-25.22 -24.63 -24.35 -23.92 -23.87 -23.44 -23.14 -22.74 -22.28 -22.11
-21.81 -21.10 -12.21 -11.73 -11.32 -10.95 -9.50 -9.43 -8.97 -8.84
-8.68 -8.30 -8.16 -7.44 -7.04 -6.82 -6.62 -6.53 -6.16 -5.80
-5.44 -5.23 -4.95 -4.91 -4.80 -4.36 -4.11 -3.57 -3.18 -2.61
-2.09 -1.30 -0.50 2.81 4.52 7.41 9.43 10.11
Allocated memory (kb) = 23592
Allocated memory (kb) = 25984
CELL_PARAMETERS
9.28990000 0.00000000 0.00000000
@ -392,56 +393,56 @@
2 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
20 1.43420 0.0 0.0 -204.22832 -204.22832 -204.22832 -202.79412 0.0000 0.0000 0.0000 0.0000
20 1.44006 0.0 0.0 -204.05590 -204.05590 -204.05590 -202.61584 0.0000 0.0000 0.0000 0.0000
writing restart file: /scratch/daily_test/espresso/tmp//sio2_91.save
restart file written in 0.075 sec.
writing restart file: /home/giannozz/CVS/espresso2/tmp//sio2_91.save
restart file written in 0.068 sec.
Averaged Physical Quantities
accomulated this run
ekinc : 16.69246 16.69246 (AU)
ekin : 136.81538 136.81538 (AU)
epot : -308.50900 -308.50900 (AU)
total energy : -139.94053 -139.94053 (AU)
ekinc : 16.66664 16.66664 (AU)
ekin : 136.79444 136.79444 (AU)
epot : -309.64367 -309.64367 (AU)
total energy : -139.81818 -139.81818 (AU)
temperature : 0.00000 0.00000 (K )
enthalpy : -139.94053 -139.94053 (AU)
econs : -139.94053 -139.94053 (AU)
enthalpy : -139.81818 -139.81818 (AU)
econs : -139.81818 -139.81818 (AU)
pressure : 0.00000 0.00000 (Gpa)
volume : 1526.90154 1526.90154 (AU)
initialize : 3.58s CPU 3.59s WALL ( 1 calls)
total_time : 5.03s CPU 5.07s WALL ( 20 calls)
formf : 0.13s CPU 0.13s WALL ( 1 calls)
rhoofr : 0.82s CPU 0.83s WALL ( 21 calls)
vofrho : 0.45s CPU 0.46s WALL ( 21 calls)
dforce : 0.95s CPU 0.95s WALL ( 504 calls)
calphi : 0.05s CPU 0.06s WALL ( 21 calls)
ortho : 0.25s CPU 0.25s WALL ( 21 calls)
initialize : 2.91s CPU 2.95s WALL ( 1 calls)
total_time : 5.05s CPU 5.10s WALL ( 20 calls)
formf : 0.10s CPU 0.10s WALL ( 1 calls)
rhoofr : 0.83s CPU 0.86s WALL ( 21 calls)
vofrho : 0.47s CPU 0.48s WALL ( 21 calls)
dforce : 0.98s CPU 0.99s WALL ( 504 calls)
calphi : 0.06s CPU 0.06s WALL ( 21 calls)
ortho : 0.25s CPU 0.26s WALL ( 21 calls)
ortho_iter : 0.03s CPU 0.03s WALL ( 21 calls)
rsg : 0.02s CPU 0.02s WALL ( 21 calls)
rhoset : 0.02s CPU 0.03s WALL ( 21 calls)
updatc : 0.02s CPU 0.02s WALL ( 21 calls)
updatc : 0.02s CPU 0.03s WALL ( 21 calls)
gram : 0.02s CPU 0.02s WALL ( 1 calls)
newd : 2.68s CPU 2.68s WALL ( 21 calls)
newd : 2.61s CPU 2.62s WALL ( 21 calls)
calbec : 0.03s CPU 0.03s WALL ( 22 calls)
prefor : 0.01s CPU 0.01s WALL ( 21 calls)
prefor : 0.02s CPU 0.01s WALL ( 21 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
rhov : 0.26s CPU 0.27s WALL ( 21 calls)
nlsm1 : 0.17s CPU 0.16s WALL ( 64 calls)
fft : 0.28s CPU 0.29s WALL ( 84 calls)
ffts : 0.05s CPU 0.05s WALL ( 42 calls)
fftw : 1.05s CPU 1.06s WALL ( 1512 calls)
fftb : 1.99s CPU 2.00s WALL ( 4662 calls)
rhov : 0.27s CPU 0.28s WALL ( 21 calls)
nlsm1 : 0.16s CPU 0.16s WALL ( 64 calls)
fft : 0.30s CPU 0.30s WALL ( 84 calls)
ffts : 0.05s CPU 0.06s WALL ( 42 calls)
fftw : 1.11s CPU 1.08s WALL ( 1512 calls)
fftb : 1.92s CPU 1.92s WALL ( 4662 calls)
CP : 8.70s CPU 8.77s WALL
CP : 8.04s CPU 8.15s WALL
This run was terminated on: 11:55:40 30Aug2010
This run was terminated on: 9:51:47 2Feb2011
=------------------------------------------------------------------------------=
JOB DONE.

265
cptests/sio2-us-lda.ref2
View File

@ -1,5 +1,5 @@
Program CP v.4.2 starts on 30Aug2010 at 11:55:40
Program CP v.> 4.2 starts on 2Feb2011 at 9:51:47
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -7,6 +7,7 @@
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
Waiting for input...
Job Title: MD Simulation
@ -15,11 +16,11 @@
----------------------------------
Reading pseudopotential for specie # 1 from file :
/scratch/daily_test/espresso/pseudo/O.pz-rrkjus.UPF
/home/giannozz/CVS/espresso2/pseudo/O.pz-rrkjus.UPF
file type is 20: UPF
Reading pseudopotential for specie # 2 from file :
/scratch/daily_test/espresso/pseudo/Si.pz-rrkj.UPF
/home/giannozz/CVS/espresso2/pseudo/Si.pz-vbc.UPF
file type is 20: UPF
@ -144,7 +145,7 @@
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
40 64 40 40 64 40 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 40 64 40
Local number of cell to store the grid ( nnrx ) = 102400
Local number of cell to store the grid ( nrxx ) = 102400
Number of x-y planes for each processors:
nr3l = 40
@ -154,7 +155,7 @@
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
27 45 30 27 45 30 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 45 30
Local number of cell to store the grid ( nnrx ) = 36450
Local number of cell to store the grid ( nrxx ) = 36450
Number of x-y planes for each processors:
nr3sl = 30
@ -164,7 +165,7 @@
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
24 24 24 24 24 24 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24
Local number of cell to store the grid ( nnrx ) = 13824
Local number of cell to store the grid ( nrxx ) = 13824
unit vectors of box grid cell
in real space: in reciprocal space:
@ -175,13 +176,13 @@
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngmt) MinLocal MaxLocal Average
Global(ngm_g) MinLocal MaxLocal Average
23643 23643 23643 23643.00
Smooth Mesh
Global(ngst) MinLocal MaxLocal Average
Global(ngms_g) MinLocal MaxLocal Average
9216 9216 9216 9216.00
Wave function Mesh
Global(ngwt) MinLocal MaxLocal Average
Global(ngw_g) MinLocal MaxLocal Average
1153 1153 1153 1153.00
Small box Mesh
@ -256,8 +257,8 @@
4 indv= 2 ang. mom= 1
dion
0.3001 0.0000
0.0000 0.1270
0.7619 0.0000
0.0000 1.8417
Short Legend and Physical Units in the Output
---------------------------------------------
@ -271,27 +272,27 @@
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
reading restart file: /scratch/daily_test/espresso/tmp//sio2_91.save
reading restart file: /home/giannozz/CVS/espresso2/tmp//sio2_91.save
restart file read in 0.025 sec.
formf: eself= 210.64152
formf: vps(g=0)= -0.0099256 rhops(g=0)= -0.0039295
formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261
formf: vps(g=0)= -0.0075483 rhops(g=0)= -0.0026197
formf: sum_g vps(g)= -0.5132699 sum_g rhops(g)= -0.3604841
Delta V(G=0): 0.197520Ry, 5.374779eV
formf: vps(g=0)= -0.0098400 rhops(g=0)= -0.0026197
formf: sum_g vps(g)= -2.3753533 sum_g rhops(g)= -0.3604841
Delta V(G=0): 0.197519Ry, 5.374775eV
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 0.73339 0.0 0.0 -205.03301 -205.03301 -205.03301 -204.29962 0.0000 0.0000 0.0000 0.0000
2 1.67750 0.0 0.0 -207.16781 -207.16781 -207.16781 -205.49031 0.0000 0.0000 0.0000 0.0000
3 1.90843 0.0 0.0 -208.89670 -208.89670 -208.89670 -206.98826 0.0000 0.0000 0.0000 0.0000
4 1.52392 0.0 0.0 -209.82147 -209.82147 -209.82147 -208.29754 0.0000 0.0000 0.0000 0.0000
5 1.09593 0.0 0.0 -210.38874 -210.38874 -210.38874 -209.29281 0.0000 0.0000 0.0000 0.0000
6 0.84311 0.0 0.0 -210.89623 -210.89623 -210.89623 -210.05312 0.0000 0.0000 0.0000 0.0000
7 0.69103 0.0 0.0 -211.36048 -211.36048 -211.36048 -210.66945 0.0000 0.0000 0.0000 0.0000
8 0.54431 0.0 0.0 -211.70966 -211.70966 -211.70966 -211.16535 0.0000 0.0000 0.0000 0.0000
9 0.38246 0.0 0.0 -211.91251 -211.91251 -211.91251 -211.53005 0.0000 0.0000 0.0000 0.0000
1 0.73509 0.0 0.0 -204.86293 -204.86293 -204.86293 -204.12784 0.0000 0.0000 0.0000 0.0000
2 1.68082 0.0 0.0 -207.00178 -207.00178 -207.00178 -205.32097 0.0000 0.0000 0.0000 0.0000
3 1.91098 0.0 0.0 -208.73235 -208.73235 -208.73235 -206.82137 0.0000 0.0000 0.0000 0.0000
4 1.52425 0.0 0.0 -209.65541 -209.65541 -209.65541 -208.13116 0.0000 0.0000 0.0000 0.0000
5 1.09477 0.0 0.0 -210.22113 -210.22113 -210.22113 -209.12635 0.0000 0.0000 0.0000 0.0000
6 0.84015 0.0 0.0 -210.72569 -210.72569 -210.72569 -209.88554 0.0000 0.0000 0.0000 0.0000
7 0.68573 0.0 0.0 -211.18373 -211.18373 -211.18373 -210.49799 0.0000 0.0000 0.0000 0.0000
8 0.53952 0.0 0.0 -211.52848 -211.52848 -211.52848 -210.98896 0.0000 0.0000 0.0000 0.0000
9 0.38188 0.0 0.0 -211.73373 -211.73373 -211.73373 -211.35184 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 10
@ -299,27 +300,27 @@
in g-space = 96.000000 in r-space = 96.000000
total energy = -212.00420 Hartree a.u.
kinetic energy = 94.68739 Hartree a.u.
electrostatic energy = -198.22474 Hartree a.u.
total energy = -211.83104 Hartree a.u.
kinetic energy = 94.56849 Hartree a.u.
electrostatic energy = -198.30035 Hartree a.u.
esr = 0.42693 Hartree a.u.
eself = 210.64152 Hartree a.u.
pseudopotential energy = -95.97291 Hartree a.u.
n-l pseudopotential energy = 35.98637 Hartree a.u.
exchange-correlation energy = -48.48030 Hartree a.u.
pseudopotential energy = -96.06799 Hartree a.u.
n-l pseudopotential energy = 36.43065 Hartree a.u.
exchange-correlation energy = -48.46185 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-23.79 -23.29 -22.94 -22.51 -22.40 -22.31 -21.98 -21.90 -21.82 -21.78
-21.68 -21.58 -11.71 -11.59 -11.41 -10.78 -9.23 -8.82 -8.77 -8.72
-8.67 -8.52 -8.43 -7.85 -6.62 -6.32 -6.21 -6.18 -6.12 -6.01
-5.73 -5.38 -5.34 -5.01 -4.79 -4.71 -4.54 -4.52 -4.24 -4.18
-4.17 -3.99 -3.85 -3.69 -3.41 -3.33 -3.22 -3.14
-23.77 -23.27 -22.92 -22.49 -22.38 -22.29 -21.96 -21.87 -21.81 -21.77
-21.66 -21.56 -11.71 -11.58 -11.40 -10.77 -9.19 -8.79 -8.74 -8.68
-8.65 -8.50 -8.40 -7.80 -6.58 -6.29 -6.17 -6.14 -6.07 -5.96
-5.68 -5.33 -5.31 -4.96 -4.75 -4.65 -4.48 -4.46 -4.19 -4.13
-4.12 -3.94 -3.80 -3.65 -3.37 -3.28 -3.18 -3.09
Allocated memory (kb) = 23592
Allocated memory (kb) = 25984
CELL_PARAMETERS
9.28990000 0.00000000 0.00000000
@ -379,16 +380,16 @@
2 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
10 0.23598 0.0 0.0 -212.00420 -212.00420 -212.00420 -211.76822 0.0000 0.0000 0.0000 0.0000
11 0.13290 0.0 0.0 -212.04150 -212.04150 -212.04150 -211.90860 0.0000 0.0000 0.0000 0.0000
12 0.07547 0.0 0.0 -212.06382 -212.06382 -212.06382 -211.98835 0.0000 0.0000 0.0000 0.0000
13 0.04881 0.0 0.0 -212.08587 -212.08587 -212.08587 -212.03706 0.0000 0.0000 0.0000 0.0000
14 0.03642 0.0 0.0 -212.10776 -212.10776 -212.10776 -212.07134 0.0000 0.0000 0.0000 0.0000
15 0.02804 0.0 0.0 -212.12531 -212.12531 -212.12531 -212.09727 0.0000 0.0000 0.0000 0.0000
16 0.02027 0.0 0.0 -212.13670 -212.13670 -212.13670 -212.11643 0.0000 0.0000 0.0000 0.0000
17 0.01333 0.0 0.0 -212.14288 -212.14288 -212.14288 -212.12955 0.0000 0.0000 0.0000 0.0000
18 0.00807 0.0 0.0 -212.14583 -212.14583 -212.14583 -212.13777 0.0000 0.0000 0.0000 0.0000
19 0.00478 0.0 0.0 -212.14747 -212.14747 -212.14747 -212.14269 0.0000 0.0000 0.0000 0.0000
10 0.23919 0.0 0.0 -211.83104 -211.83104 -211.83104 -211.59185 0.0000 0.0000 0.0000 0.0000
11 0.13659 0.0 0.0 -211.87178 -211.87178 -211.87178 -211.73519 0.0000 0.0000 0.0000 0.0000
12 0.07758 0.0 0.0 -211.89469 -211.89469 -211.89469 -211.81711 0.0000 0.0000 0.0000 0.0000
13 0.04927 0.0 0.0 -211.91593 -211.91593 -211.91593 -211.86665 0.0000 0.0000 0.0000 0.0000
14 0.03608 0.0 0.0 -211.93693 -211.93693 -211.93693 -211.90085 0.0000 0.0000 0.0000 0.0000
15 0.02766 0.0 0.0 -211.95415 -211.95415 -211.95415 -211.92649 0.0000 0.0000 0.0000 0.0000
16 0.02017 0.0 0.0 -211.96567 -211.96567 -211.96567 -211.94550 0.0000 0.0000 0.0000 0.0000
17 0.01346 0.0 0.0 -211.97212 -211.97212 -211.97212 -211.95866 0.0000 0.0000 0.0000 0.0000
18 0.00825 0.0 0.0 -211.97527 -211.97527 -211.97527 -211.96702 0.0000 0.0000 0.0000 0.0000
19 0.00490 0.0 0.0 -211.97696 -211.97696 -211.97696 -211.97205 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 20
@ -396,27 +397,27 @@
in g-space = 96.000000 in r-space = 96.000000
total energy = -212.14880 Hartree a.u.
kinetic energy = 94.72957 Hartree a.u.
electrostatic energy = -198.17911 Hartree a.u.
total energy = -211.97826 Hartree a.u.
kinetic energy = 94.60647 Hartree a.u.
electrostatic energy = -198.25044 Hartree a.u.
esr = 0.42693 Hartree a.u.
eself = 210.64152 Hartree a.u.
pseudopotential energy = -96.19425 Hartree a.u.
n-l pseudopotential energy = 36.04605 Hartree a.u.
exchange-correlation energy = -48.55106 Hartree a.u.
pseudopotential energy = -96.26968 Hartree a.u.
n-l pseudopotential energy = 36.46666 Hartree a.u.
exchange-correlation energy = -48.53127 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-23.66 -23.20 -22.79 -22.33 -22.27 -22.25 -21.80 -21.80 -21.77 -21.76
-21.72 -21.72 -11.62 -11.56 -11.40 -10.74 -9.18 -8.72 -8.72 -8.68
-8.66 -8.47 -8.43 -7.78 -6.27 -6.13 -6.11 -6.05 -5.99 -5.74
-5.66 -5.30 -5.23 -4.85 -4.81 -4.47 -4.44 -4.41 -4.22 -4.09
-4.05 -4.00 -3.73 -3.67 -3.30 -3.29 -3.22 -3.04
-23.65 -23.19 -22.78 -22.32 -22.25 -22.23 -21.78 -21.78 -21.75 -21.73
-21.70 -21.69 -11.61 -11.56 -11.40 -10.73 -9.15 -8.70 -8.69 -8.66
-8.64 -8.44 -8.41 -7.74 -6.24 -6.09 -6.07 -6.01 -5.95 -5.69
-5.64 -5.25 -5.19 -4.80 -4.78 -4.41 -4.38 -4.35 -4.18 -4.04
-4.00 -3.96 -3.69 -3.63 -3.26 -3.25 -3.18 -3.00
Allocated memory (kb) = 23592
Allocated memory (kb) = 25984
CELL_PARAMETERS
9.28990000 0.00000000 0.00000000
@ -476,16 +477,16 @@
2 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
20 0.00305 0.0 0.0 -212.14880 -212.14880 -212.14880 -212.14575 0.0000 0.0000 0.0000 0.0000
21 0.00216 0.0 0.0 -212.14998 -212.14998 -212.14998 -212.14782 0.0000 0.0000 0.0000 0.0000
22 0.00159 0.0 0.0 -212.15091 -212.15091 -212.15091 -212.14932 0.0000 0.0000 0.0000 0.0000
23 0.00112 0.0 0.0 -212.15152 -212.15152 -212.15152 -212.15039 0.0000 0.0000 0.0000 0.0000
24 0.00074 0.0 0.0 -212.15187 -212.15187 -212.15187 -212.15112 0.0000 0.0000 0.0000 0.0000
25 0.00047 0.0 0.0 -212.15206 -212.15206 -212.15206 -212.15159 0.0000 0.0000 0.0000 0.0000
26 0.00030 0.0 0.0 -212.15218 -212.15218 -212.15218 -212.15189 0.0000 0.0000 0.0000 0.0000
27 0.00019 0.0 0.0 -212.15227 -212.15227 -212.15227 -212.15208 0.0000 0.0000 0.0000 0.0000
28 0.00013 0.0 0.0 -212.15234 -212.15234 -212.15234 -212.15221 0.0000 0.0000 0.0000 0.0000
29 0.00009 0.0 0.0 -212.15239 -212.15239 -212.15239 -212.15229 0.0000 0.0000 0.0000 0.0000
20 0.00309 0.0 0.0 -211.97826 -211.97826 -211.97826 -211.97517 0.0000 0.0000 0.0000 0.0000
21 0.00215 0.0 0.0 -211.97940 -211.97940 -211.97940 -211.97725 0.0000 0.0000 0.0000 0.0000
22 0.00157 0.0 0.0 -211.98030 -211.98030 -211.98030 -211.97873 0.0000 0.0000 0.0000 0.0000
23 0.00112 0.0 0.0 -211.98092 -211.98092 -211.98092 -211.97980 0.0000 0.0000 0.0000 0.0000
24 0.00075 0.0 0.0 -211.98128 -211.98128 -211.98128 -211.98053 0.0000 0.0000 0.0000 0.0000
25 0.00048 0.0 0.0 -211.98148 -211.98148 -211.98148 -211.98101 0.0000 0.0000 0.0000 0.0000
26 0.00030 0.0 0.0 -211.98161 -211.98161 -211.98161 -211.98131 0.0000 0.0000 0.0000 0.0000
27 0.00019 0.0 0.0 -211.98170 -211.98170 -211.98170 -211.98150 0.0000 0.0000 0.0000 0.0000
28 0.00013 0.0 0.0 -211.98176 -211.98176 -211.98176 -211.98163 0.0000 0.0000 0.0000 0.0000
29 0.00009 0.0 0.0 -211.98181 -211.98181 -211.98181 -211.98172 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 30
@ -493,27 +494,27 @@
in g-space = 96.000000 in r-space = 96.000000
total energy = -212.15242 Hartree a.u.
kinetic energy = 94.72520 Hartree a.u.
electrostatic energy = -198.18041 Hartree a.u.
total energy = -211.98184 Hartree a.u.
kinetic energy = 94.60228 Hartree a.u.
electrostatic energy = -198.25229 Hartree a.u.
esr = 0.42693 Hartree a.u.
eself = 210.64152 Hartree a.u.
pseudopotential energy = -96.19179 Hartree a.u.
n-l pseudopotential energy = 36.04453 Hartree a.u.
exchange-correlation energy = -48.54995 Hartree a.u.
pseudopotential energy = -96.26785 Hartree a.u.
n-l pseudopotential energy = 36.46616 Hartree a.u.
exchange-correlation energy = -48.53014 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-23.67 -23.20 -22.80 -22.34 -22.28 -22.25 -21.81 -21.79 -21.77 -21.76
-21.73 -21.72 -11.62 -11.56 -11.40 -10.74 -9.18 -8.72 -8.72 -8.68
-8.66 -8.47 -8.43 -7.78 -6.27 -6.13 -6.12 -6.05 -5.99 -5.74
-5.67 -5.30 -5.23 -4.85 -4.82 -4.47 -4.44 -4.41 -4.22 -4.08
-4.05 -4.01 -3.73 -3.67 -3.30 -3.29 -3.22 -3.04
-23.65 -23.18 -22.79 -22.32 -22.26 -22.23 -21.79 -21.77 -21.75 -21.73
-21.71 -21.70 -11.62 -11.56 -11.39 -10.73 -9.15 -8.69 -8.69 -8.66
-8.64 -8.44 -8.40 -7.74 -6.24 -6.10 -6.07 -6.01 -5.95 -5.69
-5.64 -5.25 -5.20 -4.81 -4.78 -4.41 -4.38 -4.35 -4.18 -4.03
-4.00 -3.97 -3.68 -3.63 -3.26 -3.25 -3.17 -2.99
Allocated memory (kb) = 23592
Allocated memory (kb) = 25984
CELL_PARAMETERS
9.28990000 0.00000000 0.00000000
@ -573,16 +574,16 @@
2 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
30 0.00006 0.0 0.0 -212.15242 -212.15242 -212.15242 -212.15235 0.0000 0.0000 0.0000 0.0000
31 0.00004 0.0 0.0 -212.15244 -212.15244 -212.15244 -212.15240 0.0000 0.0000 0.0000 0.0000
32 0.00003 0.0 0.0 -212.15245 -212.15245 -212.15245 -212.15242 0.0000 0.0000 0.0000 0.0000
33 0.00002 0.0 0.0 -212.15246 -212.15246 -212.15246 -212.15244 0.0000 0.0000 0.0000 0.0000
34 0.00001 0.0 0.0 -212.15246 -212.15246 -212.15246 -212.15245 0.0000 0.0000 0.0000 0.0000
35 0.00001 0.0 0.0 -212.15247 -212.15247 -212.15247 -212.15246 0.0000 0.0000 0.0000 0.0000
36 0.00001 0.0 0.0 -212.15247 -212.15247 -212.15247 -212.15246 0.0000 0.0000 0.0000 0.0000
37 0.00000 0.0 0.0 -212.15247 -212.15247 -212.15247 -212.15247 0.0000 0.0000 0.0000 0.0000
38 0.00000 0.0 0.0 -212.15247 -212.15247 -212.15247 -212.15247 0.0000 0.0000 0.0000 0.0000
39 0.00000 0.0 0.0 -212.15247 -212.15247 -212.15247 -212.15247 0.0000 0.0000 0.0000 0.0000
30 0.00006 0.0 0.0 -211.98184 -211.98184 -211.98184 -211.98178 0.0000 0.0000 0.0000 0.0000
31 0.00004 0.0 0.0 -211.98186 -211.98186 -211.98186 -211.98182 0.0000 0.0000 0.0000 0.0000
32 0.00003 0.0 0.0 -211.98187 -211.98187 -211.98187 -211.98184 0.0000 0.0000 0.0000 0.0000
33 0.00002 0.0 0.0 -211.98188 -211.98188 -211.98188 -211.98186 0.0000 0.0000 0.0000 0.0000
34 0.00001 0.0 0.0 -211.98189 -211.98189 -211.98189 -211.98187 0.0000 0.0000 0.0000 0.0000
35 0.00001 0.0 0.0 -211.98189 -211.98189 -211.98189 -211.98188 0.0000 0.0000 0.0000 0.0000
36 0.00001 0.0 0.0 -211.98189 -211.98189 -211.98189 -211.98189 0.0000 0.0000 0.0000 0.0000
37 0.00000 0.0 0.0 -211.98189 -211.98189 -211.98189 -211.98189 0.0000 0.0000 0.0000 0.0000
38 0.00000 0.0 0.0 -211.98190 -211.98190 -211.98190 -211.98189 0.0000 0.0000 0.0000 0.0000
39 0.00000 0.0 0.0 -211.98190 -211.98190 -211.98190 -211.98189 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 40
@ -590,27 +591,27 @@
in g-space = 96.000000 in r-space = 96.000000
total energy = -212.15247 Hartree a.u.
kinetic energy = 94.72383 Hartree a.u.
electrostatic energy = -198.18090 Hartree a.u.
total energy = -211.98190 Hartree a.u.
kinetic energy = 94.60083 Hartree a.u.
electrostatic energy = -198.25277 Hartree a.u.
esr = 0.42693 Hartree a.u.
eself = 210.64152 Hartree a.u.
pseudopotential energy = -96.18966 Hartree a.u.
n-l pseudopotential energy = 36.04362 Hartree a.u.
exchange-correlation energy = -48.54936 Hartree a.u.
pseudopotential energy = -96.26586 Hartree a.u.
n-l pseudopotential energy = 36.46545 Hartree a.u.
exchange-correlation energy = -48.52953 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-23.67 -23.20 -22.80 -22.34 -22.28 -22.25 -21.81 -21.79 -21.77 -21.76
-21.73 -21.72 -11.62 -11.56 -11.40 -10.74 -9.18 -8.72 -8.72 -8.68
-8.66 -8.47 -8.43 -7.78 -6.27 -6.13 -6.12 -6.05 -5.99 -5.74
-5.67 -5.30 -5.23 -4.85 -4.82 -4.47 -4.44 -4.41 -4.22 -4.08
-4.05 -4.01 -3.73 -3.67 -3.30 -3.29 -3.22 -3.04
-23.66 -23.19 -22.79 -22.32 -22.26 -22.23 -21.79 -21.77 -21.75 -21.73
-21.71 -21.70 -11.62 -11.56 -11.39 -10.73 -9.15 -8.69 -8.69 -8.66
-8.64 -8.44 -8.40 -7.74 -6.24 -6.10 -6.08 -6.01 -5.95 -5.69
-5.64 -5.25 -5.20 -4.81 -4.78 -4.41 -4.38 -4.35 -4.18 -4.03
-4.01 -3.97 -3.68 -3.63 -3.26 -3.25 -3.18 -3.00
Allocated memory (kb) = 23592
Allocated memory (kb) = 25984
CELL_PARAMETERS
9.28990000 0.00000000 0.00000000
@ -670,67 +671,67 @@
2 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
40 0.00000 0.0 0.0 -212.15247 -212.15247 -212.15247 -212.15247 0.0000 0.0000 0.0000 0.0000
41 0.00000 0.0 0.0 -212.15247 -212.15247 -212.15247 -212.15247 0.0000 0.0000 0.0000 0.0000
40 0.00000 0.0 0.0 -211.98190 -211.98190 -211.98190 -211.98190 0.0000 0.0000 0.0000 0.0000
41 0.00000 0.0 0.0 -211.98190 -211.98190 -211.98190 -211.98190 0.0000 0.0000 0.0000 0.0000
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.707429D-06 0.1D-05 0.274477D-06 0.1D-03 0.000000D+00 0.1D+11
MAIN: 0.717446D-06 0.1D-05 0.281874D-06 0.1D-03 0.000000D+00 0.1D+11
MAIN: convergence achieved for system relaxation
* Physical Quantities at step: 42
42 0.00000 0.0 0.0 -212.15247 -212.15247 -212.15247 -212.15247 0.0000 0.0000 0.0000 0.0000
42 0.00000 0.0 0.0 -211.98190 -211.98190 -211.98190 -211.98190 0.0000 0.0000 0.0000 0.0000
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.469010D-06 0.1D-05 0.251792D-06 0.1D-03 0.000000D+00 0.1D+11
MAIN: 0.472343D-06 0.1D-05 0.248839D-06 0.1D-03 0.000000D+00 0.1D+11
MAIN: convergence achieved for system relaxation
writing restart file: /scratch/daily_test/espresso/tmp//sio2_92.save
restart file written in 0.070 sec.
writing restart file: /home/giannozz/CVS/espresso2/tmp//sio2_92.save
restart file written in 0.067 sec.
Averaged Physical Quantities
accomulated this run
ekinc : 0.23843 0.23843 (AU)
ekin : 95.10155 95.10155 (AU)
epot : -342.82367 -342.82367 (AU)
total energy : -211.61153 -211.61153 (AU)
ekinc : 0.23849 0.23849 (AU)
ekin : 94.97666 94.97666 (AU)
epot : -342.96289 -342.96289 (AU)
total energy : -211.44078 -211.44078 (AU)
temperature : 0.00000 0.00000 (K )
enthalpy : -211.61153 -211.61153 (AU)
econs : -211.61153 -211.61153 (AU)
enthalpy : -211.44078 -211.44078 (AU)
econs : -211.44078 -211.44078 (AU)
pressure : 0.00000 0.00000 (Gpa)
volume : 1526.90154 1526.90154 (AU)
initialize : 3.33s CPU 3.34s WALL ( 1 calls)
total_time : 10.58s CPU 10.68s WALL ( 42 calls)
formf : 0.13s CPU 0.14s WALL ( 1 calls)
rhoofr : 1.62s CPU 1.65s WALL ( 42 calls)
vofrho : 0.90s CPU 0.93s WALL ( 42 calls)
dforce : 1.90s CPU 1.91s WALL ( 1008 calls)
initialize : 2.76s CPU 2.78s WALL ( 1 calls)
total_time : 10.56s CPU 10.68s WALL ( 42 calls)
formf : 0.16s CPU 0.16s WALL ( 1 calls)
rhoofr : 1.64s CPU 1.68s WALL ( 42 calls)
vofrho : 0.91s CPU 0.94s WALL ( 42 calls)
dforce : 1.95s CPU 1.96s WALL ( 1008 calls)
calphi : 0.11s CPU 0.11s WALL ( 42 calls)
ortho : 0.53s CPU 0.53s WALL ( 42 calls)
ortho : 0.54s CPU 0.55s WALL ( 42 calls)
ortho_iter : 0.09s CPU 0.09s WALL ( 42 calls)
rsg : 0.03s CPU 0.03s WALL ( 42 calls)
rhoset : 0.04s CPU 0.05s WALL ( 42 calls)
rhoset : 0.05s CPU 0.05s WALL ( 42 calls)
updatc : 0.05s CPU 0.05s WALL ( 42 calls)
newd : 5.33s CPU 5.35s WALL ( 42 calls)
calbec : 0.06s CPU 0.05s WALL ( 43 calls)
newd : 5.21s CPU 5.22s WALL ( 42 calls)
calbec : 0.06s CPU 0.06s WALL ( 43 calls)
prefor : 0.03s CPU 0.03s WALL ( 43 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
rhov : 0.52s CPU 0.52s WALL ( 42 calls)
nlsm1 : 0.32s CPU 0.31s WALL ( 127 calls)
fft : 0.58s CPU 0.57s WALL ( 168 calls)
rhov : 0.52s CPU 0.53s WALL ( 42 calls)
nlsm1 : 0.32s CPU 0.32s WALL ( 127 calls)
fft : 0.58s CPU 0.58s WALL ( 168 calls)
ffts : 0.10s CPU 0.11s WALL ( 84 calls)
fftw : 2.15s CPU 2.12s WALL ( 3024 calls)
fftb : 3.98s CPU 3.97s WALL ( 9324 calls)
fftw : 2.16s CPU 2.16s WALL ( 3024 calls)
fftb : 3.78s CPU 3.82s WALL ( 9324 calls)
CP : 13.99s CPU 14.12s WALL
CP : 13.40s CPU 13.55s WALL
This run was terminated on: 11:55:54 30Aug2010
This run was terminated on: 9:52: 1 2Feb2011
=------------------------------------------------------------------------------=
JOB DONE.

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cptests/sio2-us-lda.ref3
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cptests/sio2-us-lda.ref4
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